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 3gsr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWVAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.911 3.960 -0.082 0.000 0.244 1 G C 0.000 174.811 174.900 -0.148 0.000 0.946 1 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 2 S N -0.574 115.012 115.700 -0.191 0.000 2.603 2 S HA 0.711 5.132 4.470 -0.082 0.000 0.268 2 S C -0.334 174.008 174.600 -0.431 0.000 1.317 2 S CA -0.301 57.795 58.200 -0.173 0.000 1.012 2 S CB 1.038 64.184 63.200 -0.089 0.000 0.926 2 S HN 0.720 nan 8.310 nan 0.000 0.539 3 H N -0.279 118.772 119.070 -0.031 0.000 2.946 3 H HA 0.708 5.213 4.556 -0.084 0.000 0.365 3 H C -0.654 174.658 175.328 -0.026 0.000 1.197 3 H CA -0.568 55.441 56.048 -0.064 0.000 1.131 3 H CB 2.040 31.679 29.762 -0.206 0.000 1.849 3 H HN 0.906 nan 8.280 nan 0.000 0.555 4 S N 0.884 116.675 115.700 0.153 0.000 2.556 4 S HA 0.580 5.001 4.470 -0.082 0.000 0.271 4 S C -0.773 173.934 174.600 0.178 0.000 1.135 4 S CA -0.969 57.327 58.200 0.160 0.000 0.858 4 S CB 2.683 66.000 63.200 0.194 0.000 1.114 4 S HN 0.589 nan 8.310 nan 0.000 0.468 5 M N 1.960 121.676 119.600 0.193 0.000 2.321 5 M HA 0.625 5.056 4.480 -0.082 0.000 0.315 5 M C -1.373 175.072 176.300 0.242 0.000 1.052 5 M CA -0.354 55.084 55.300 0.230 0.000 0.936 5 M CB 1.545 34.297 32.600 0.254 0.000 1.639 5 M HN 0.901 nan 8.290 nan 0.000 0.433 6 R N 3.031 123.652 120.500 0.201 0.000 2.621 6 R HA 0.515 4.806 4.340 -0.082 0.000 0.284 6 R C -2.051 174.160 176.300 -0.148 0.000 0.998 6 R CA -0.555 55.601 56.100 0.093 0.000 0.895 6 R CB 2.277 32.646 30.300 0.115 0.000 1.195 6 R HN 0.631 nan 8.270 nan 0.000 0.450 7 Y N 1.666 121.821 120.300 -0.242 0.000 2.393 7 Y HA 0.506 5.006 4.550 -0.082 0.000 0.341 7 Y C -0.611 174.805 175.900 -0.805 0.000 0.988 7 Y CA -0.589 57.236 58.100 -0.457 0.000 1.078 7 Y CB 1.486 39.596 38.460 -0.583 0.000 1.203 7 Y HN 0.379 nan 8.280 nan 0.000 0.453 8 F N 3.171 122.856 119.950 -0.441 0.000 2.507 8 F HA 0.614 5.100 4.527 -0.070 0.000 0.325 8 F C -1.187 174.269 175.800 -0.575 0.000 1.116 8 F CA -1.184 56.640 58.000 -0.293 0.000 0.930 8 F CB 1.249 40.207 39.000 -0.070 0.000 1.146 8 F HN 0.199 nan 8.300 nan 0.000 0.447 9 F N 0.428 120.539 119.950 0.269 0.000 2.561 9 F HA 0.664 5.152 4.527 -0.065 0.000 0.313 9 F C -0.309 175.652 175.800 0.267 0.000 1.126 9 F CA -0.873 57.238 58.000 0.184 0.000 0.918 9 F CB 2.496 41.688 39.000 0.319 0.000 1.199 9 F HN 0.221 nan 8.300 nan 0.000 0.444 10 T N 1.389 116.111 114.554 0.280 0.000 2.879 10 T HA 0.576 4.877 4.350 -0.082 0.000 0.290 10 T C -0.828 174.068 174.700 0.327 0.000 0.993 10 T CA -0.852 61.413 62.100 0.275 0.000 0.975 10 T CB 1.689 70.638 68.868 0.136 0.000 0.981 10 T HN 0.461 nan 8.240 nan 0.000 0.439 11 S N 1.765 117.732 115.700 0.444 0.000 2.513 11 S HA 0.731 5.152 4.470 -0.082 0.000 0.299 11 S C -0.613 174.137 174.600 0.249 0.000 1.087 11 S CA -0.737 57.722 58.200 0.432 0.000 1.012 11 S CB 1.586 65.144 63.200 0.597 0.000 1.044 11 S HN 0.525 nan 8.310 nan 0.000 0.485 12 V N 3.065 123.099 119.914 0.201 0.000 2.443 12 V HA 0.402 4.473 4.120 -0.082 0.000 0.293 12 V C 0.220 176.391 176.094 0.128 0.000 1.021 12 V CA -0.915 61.464 62.300 0.132 0.000 0.848 12 V CB 1.570 33.444 31.823 0.085 0.000 0.998 12 V HN 1.018 nan 8.190 nan 0.000 0.424 13 S N 5.106 120.884 115.700 0.129 0.000 2.568 13 S HA 0.433 4.854 4.470 -0.082 0.000 0.282 13 S C 0.008 174.656 174.600 0.080 0.000 1.338 13 S CA -0.455 57.817 58.200 0.120 0.000 1.045 13 S CB 0.572 63.862 63.200 0.150 0.000 0.873 13 S HN 0.696 nan 8.310 nan 0.000 0.516 14 R N 2.420 122.964 120.500 0.074 0.000 2.363 14 R HA 0.301 4.592 4.340 -0.082 0.000 0.297 14 R C -2.122 174.207 176.300 0.048 0.000 1.208 14 R CA -1.796 54.335 56.100 0.052 0.000 1.121 14 R CB 0.987 31.318 30.300 0.052 0.000 1.124 14 R HN 0.510 nan 8.270 nan 0.000 0.561 15 P HA -0.153 nan 4.420 nan 0.000 0.215 15 P C 1.329 178.650 177.300 0.035 0.000 1.153 15 P CA 1.173 64.301 63.100 0.045 0.000 0.853 15 P CB 0.351 32.073 31.700 0.037 0.000 0.788 16 G N -1.398 107.418 108.800 0.027 0.000 2.403 16 G HA2 -0.141 3.770 3.960 -0.082 0.000 0.216 16 G HA3 -0.141 3.770 3.960 -0.082 0.000 0.216 16 G C 0.711 175.625 174.900 0.022 0.000 1.154 16 G CA 0.179 45.292 45.100 0.022 0.000 0.784 16 G HN 0.284 nan 8.290 nan 0.000 0.538 17 R N -1.565 118.951 120.500 0.025 0.000 2.563 17 R HA 0.489 4.780 4.340 -0.082 0.000 0.262 17 R C -0.045 176.273 176.300 0.031 0.000 1.128 17 R CA 0.228 56.343 56.100 0.025 0.000 0.969 17 R CB 0.684 30.996 30.300 0.020 0.000 1.251 17 R HN 0.870 nan 8.270 nan 0.000 0.442 18 G N 2.265 111.084 108.800 0.031 0.000 2.698 18 G HA2 -0.215 3.696 3.960 -0.082 0.000 0.225 18 G HA3 -0.215 3.696 3.960 -0.082 0.000 0.225 18 G C -0.859 174.068 174.900 0.045 0.000 1.345 18 G CA -0.374 44.748 45.100 0.035 0.000 0.871 18 G HN 0.644 nan 8.290 nan 0.000 0.540 19 E N 0.933 121.165 120.200 0.052 0.000 2.371 19 E HA 0.397 4.698 4.350 -0.082 0.000 0.257 19 E C -1.936 174.718 176.600 0.091 0.000 1.134 19 E CA -1.163 55.276 56.400 0.066 0.000 0.919 19 E CB 0.470 30.209 29.700 0.065 0.000 1.025 19 E HN 0.317 nan 8.360 nan 0.000 0.438 20 P HA 0.014 nan 4.420 nan 0.000 0.269 20 P C -0.706 176.706 177.300 0.186 0.000 1.215 20 P CA -0.127 63.063 63.100 0.151 0.000 0.780 20 P CB 0.458 32.272 31.700 0.189 0.000 0.898 21 R N 2.395 123.001 120.500 0.176 0.000 2.370 21 R HA 0.316 4.607 4.340 -0.082 0.000 0.309 21 R C -1.375 175.102 176.300 0.296 0.000 1.059 21 R CA 0.196 56.411 56.100 0.191 0.000 0.981 21 R CB -0.960 29.413 30.300 0.121 0.000 0.972 21 R HN 0.380 nan 8.270 nan 0.000 0.437 22 F N 6.090 126.143 119.950 0.172 0.000 2.493 22 F HA 0.580 5.067 4.527 -0.067 0.000 0.329 22 F C -1.198 174.752 175.800 0.251 0.000 1.126 22 F CA -1.066 57.071 58.000 0.228 0.000 0.937 22 F CB 1.048 40.190 39.000 0.235 0.000 1.146 22 F HN 0.439 nan 8.300 nan 0.000 0.442 23 I N 5.749 126.045 120.570 -0.457 0.000 2.499 23 I HA 0.647 4.768 4.170 -0.082 0.000 0.288 23 I C -0.896 174.925 176.117 -0.492 0.000 1.048 23 I CA -0.833 60.267 61.300 -0.333 0.000 1.062 23 I CB 1.922 39.852 38.000 -0.116 0.000 1.238 23 I HN 0.765 nan 8.210 nan 0.000 0.426 24 A N 6.385 128.995 122.820 -0.349 0.000 2.355 24 A HA 0.906 5.177 4.320 -0.082 0.000 0.317 24 A C -0.782 176.700 177.584 -0.170 0.000 1.094 24 A CA -0.582 51.285 52.037 -0.285 0.000 0.764 24 A CB 1.622 20.599 19.000 -0.038 0.000 1.230 24 A HN 0.607 nan 8.150 nan 0.000 0.448 25 V N -0.333 119.461 119.914 -0.200 0.000 2.841 25 V HA 0.984 5.055 4.120 -0.082 0.000 0.310 25 V C 0.014 176.054 176.094 -0.090 0.000 1.090 25 V CA -0.117 62.104 62.300 -0.131 0.000 0.930 25 V CB 1.494 33.273 31.823 -0.073 0.000 1.014 25 V HN 1.477 nan 8.190 nan 0.000 0.425 26 G N 2.101 110.702 108.800 -0.331 0.000 2.513 26 G HA2 0.720 4.631 3.960 -0.082 0.000 0.317 26 G HA3 0.720 4.631 3.960 -0.082 0.000 0.317 26 G C -1.979 172.711 174.900 -0.350 0.000 1.277 26 G CA -0.671 44.096 45.100 -0.555 0.000 0.955 26 G HN 0.691 nan 8.290 nan 0.000 0.484 27 Y N 0.303 120.700 120.300 0.162 0.000 2.499 27 Y HA 0.534 5.049 4.550 -0.058 0.000 0.347 27 Y C -0.109 176.058 175.900 0.445 0.000 0.987 27 Y CA -0.820 57.528 58.100 0.413 0.000 1.044 27 Y CB 2.915 41.567 38.460 0.320 0.000 1.245 27 Y HN 0.368 nan 8.280 nan 0.000 0.461 28 V N 4.141 124.383 119.914 0.548 0.000 2.384 28 V HA 0.297 4.368 4.120 -0.082 0.000 0.287 28 V C -0.277 176.039 176.094 0.370 0.000 1.020 28 V CA -0.740 61.745 62.300 0.308 0.000 0.850 28 V CB 0.886 32.755 31.823 0.076 0.000 0.987 28 V HN 0.977 nan 8.190 nan 0.000 0.436 29 D N 3.274 123.854 120.400 0.300 0.000 3.608 29 D HA -0.240 4.351 4.640 -0.082 0.000 0.152 29 D C 0.547 177.026 176.300 0.298 0.000 0.971 29 D CA 1.776 55.929 54.000 0.257 0.000 1.072 29 D CB -0.324 40.647 40.800 0.285 0.000 0.507 29 D HN 0.711 nan 8.370 nan 0.000 0.520 30 D N 0.736 121.328 120.400 0.321 0.000 2.427 30 D HA 0.131 4.722 4.640 -0.082 0.000 0.224 30 D C -0.257 176.485 176.300 0.736 0.000 1.157 30 D CA 0.395 54.637 54.000 0.402 0.000 0.828 30 D CB 0.177 41.054 40.800 0.128 0.000 0.974 30 D HN 0.057 nan 8.370 nan 0.000 0.498 31 T N 0.991 115.972 114.554 0.712 0.000 2.770 31 T HA 0.150 4.451 4.350 -0.082 0.000 0.283 31 T C 0.065 174.992 174.700 0.379 0.000 0.988 31 T CA -0.529 61.906 62.100 0.558 0.000 0.957 31 T CB 2.433 71.611 68.868 0.516 0.000 0.930 31 T HN -0.030 nan 8.240 nan 0.000 0.443 32 Q N 2.639 122.443 119.800 0.006 0.000 2.313 32 Q HA 0.243 4.534 4.340 -0.082 0.000 0.266 32 Q C -0.126 175.792 176.000 -0.136 0.000 0.989 32 Q CA -0.099 55.415 55.803 -0.482 0.000 0.890 32 Q CB 0.320 28.681 28.738 -0.627 0.000 1.200 32 Q HN 0.829 nan 8.270 nan 0.000 0.396 33 F N 2.734 122.493 119.950 -0.318 0.000 2.778 33 F HA 0.299 4.780 4.527 -0.077 0.000 0.314 33 F C -0.419 175.241 175.800 -0.234 0.000 1.073 33 F CA -0.349 57.426 58.000 -0.376 0.000 1.218 33 F CB 0.292 38.969 39.000 -0.538 0.000 1.037 33 F HN 0.179 nan 8.300 nan 0.000 0.594 34 V N 0.500 119.971 119.914 -0.739 0.000 3.114 34 V HA 0.914 4.985 4.120 -0.082 0.000 0.308 34 V C -1.074 174.859 176.094 -0.268 0.000 1.168 34 V CA -1.162 60.909 62.300 -0.381 0.000 1.015 34 V CB 1.936 33.570 31.823 -0.315 0.000 1.050 34 V HN 0.563 nan 8.190 nan 0.000 0.433 35 R N 1.579 122.021 120.500 -0.097 0.000 2.739 35 R HA 0.851 5.142 4.340 -0.082 0.000 0.271 35 R C -1.887 174.468 176.300 0.093 0.000 1.010 35 R CA -0.610 55.460 56.100 -0.051 0.000 0.897 35 R CB 1.668 31.907 30.300 -0.102 0.000 1.236 35 R HN 0.941 nan 8.270 nan 0.000 0.466 36 F N 1.141 121.062 119.950 -0.049 0.000 2.561 36 F HA 0.521 4.998 4.527 -0.083 0.000 0.313 36 F C -1.556 174.234 175.800 -0.016 0.000 1.126 36 F CA -0.599 57.408 58.000 0.013 0.000 0.918 36 F CB 2.352 41.419 39.000 0.112 0.000 1.199 36 F HN 0.712 nan 8.300 nan 0.000 0.444 37 D N 2.717 122.848 120.400 -0.448 0.000 2.696 37 D HA 0.183 4.774 4.640 -0.082 0.000 0.251 37 D C 0.547 176.625 176.300 -0.369 0.000 1.188 37 D CA -0.097 53.766 54.000 -0.229 0.000 0.876 37 D CB 2.230 42.928 40.800 -0.170 0.000 1.334 37 D HN 0.564 nan 8.370 nan 0.000 0.540 38 S N 2.518 118.247 115.700 0.048 0.000 2.442 38 S HA -0.163 4.258 4.470 -0.082 0.000 0.236 38 S C 1.041 175.644 174.600 0.005 0.000 1.007 38 S CA 0.830 59.117 58.200 0.145 0.000 0.965 38 S CB 0.108 63.535 63.200 0.377 0.000 0.773 38 S HN 0.402 nan 8.310 nan 0.000 0.504 39 D N 2.032 122.417 120.400 -0.025 0.000 2.323 39 D HA 0.374 4.966 4.640 -0.082 0.000 0.209 39 D C 0.894 177.148 176.300 -0.076 0.000 0.973 39 D CA 0.628 54.609 54.000 -0.031 0.000 0.874 39 D CB -0.108 40.684 40.800 -0.013 0.000 0.930 39 D HN 0.603 nan 8.370 nan 0.000 0.521 40 A N 0.189 122.923 122.820 -0.144 0.000 2.366 40 A HA 0.513 4.785 4.320 -0.082 0.000 0.249 40 A C 1.489 178.991 177.584 -0.137 0.000 1.084 40 A CA 0.338 52.282 52.037 -0.154 0.000 0.794 40 A CB 0.684 19.557 19.000 -0.212 0.000 1.034 40 A HN 0.118 nan 8.150 nan 0.000 0.491 41 A N 0.813 123.571 122.820 -0.104 0.000 1.969 41 A HA -0.029 4.243 4.320 -0.082 0.000 0.218 41 A C 2.381 179.920 177.584 -0.075 0.000 1.169 41 A CA 2.175 54.167 52.037 -0.074 0.000 0.635 41 A CB -0.988 17.977 19.000 -0.058 0.000 0.810 41 A HN 1.647 nan 8.150 nan 0.000 0.445 42 S N -1.590 114.049 115.700 -0.101 0.000 2.402 42 S HA -0.151 4.270 4.470 -0.082 0.000 0.229 42 S C 0.869 175.444 174.600 -0.043 0.000 1.021 42 S CA 1.107 59.261 58.200 -0.076 0.000 0.974 42 S CB -0.313 62.831 63.200 -0.093 0.000 0.800 42 S HN 0.534 nan 8.310 nan 0.000 0.484 43 Q N 0.545 120.289 119.800 -0.095 0.000 2.457 43 Q HA -0.137 4.154 4.340 -0.082 0.000 0.283 43 Q C -0.747 175.402 176.000 0.248 0.000 1.234 43 Q CA 0.967 56.791 55.803 0.034 0.000 0.877 43 Q CB -1.342 27.465 28.738 0.114 0.000 1.250 43 Q HN 0.656 nan 8.270 nan 0.000 0.481 44 R N -0.309 120.280 120.500 0.149 0.000 2.807 44 R HA 0.524 4.815 4.340 -0.082 0.000 0.276 44 R C 0.269 176.782 176.300 0.356 0.000 0.979 44 R CA -1.410 54.842 56.100 0.253 0.000 0.928 44 R CB 0.747 31.102 30.300 0.093 0.000 1.191 44 R HN 0.157 nan 8.270 nan 0.000 0.471 45 M N 1.803 121.661 119.600 0.430 0.000 2.252 45 M HA 0.031 4.462 4.480 -0.082 0.000 0.348 45 M C -0.455 175.989 176.300 0.239 0.000 1.334 45 M CA 1.192 56.729 55.300 0.396 0.000 1.071 45 M CB 0.206 33.032 32.600 0.376 0.000 1.763 45 M HN 0.360 nan 8.290 nan 0.000 0.452 46 E N 6.822 127.087 120.200 0.107 0.000 2.212 46 E HA 0.492 4.793 4.350 -0.082 0.000 0.268 46 E C -2.474 174.069 176.600 -0.095 0.000 0.902 46 E CA -2.125 54.197 56.400 -0.130 0.000 0.779 46 E CB 1.115 30.730 29.700 -0.141 0.000 1.172 46 E HN 0.479 nan 8.360 nan 0.000 0.409 47 P HA 0.090 nan 4.420 nan 0.000 0.271 47 P C -0.164 177.056 177.300 -0.133 0.000 1.218 47 P CA -0.207 62.844 63.100 -0.082 0.000 0.780 47 P CB 0.969 32.564 31.700 -0.175 0.000 0.901 48 R N 0.434 120.845 120.500 -0.149 0.000 2.539 48 R HA 0.454 4.745 4.340 -0.082 0.000 0.342 48 R C -0.084 176.083 176.300 -0.222 0.000 0.941 48 R CA -0.212 55.780 56.100 -0.180 0.000 1.146 48 R CB 0.772 30.956 30.300 -0.192 0.000 1.541 48 R HN 0.573 nan 8.270 nan 0.000 0.525 49 A N 1.275 123.893 122.820 -0.337 0.000 2.449 49 A HA 0.609 4.880 4.320 -0.082 0.000 0.302 49 A C -2.103 175.178 177.584 -0.504 0.000 1.048 49 A CA -1.235 50.487 52.037 -0.526 0.000 0.708 49 A CB 1.886 20.251 19.000 -1.057 0.000 1.274 49 A HN -0.189 nan 8.150 nan 0.000 0.410 50 P HA -0.140 nan 4.420 nan 0.000 0.217 50 P C 1.400 178.666 177.300 -0.057 0.000 1.150 50 P CA 1.433 64.457 63.100 -0.126 0.000 0.832 50 P CB -0.186 31.505 31.700 -0.016 0.000 0.787 51 W N -0.318 121.010 121.300 0.048 0.000 2.465 51 W HA -0.014 4.608 4.660 -0.064 0.000 0.268 51 W C 1.388 177.945 176.519 0.063 0.000 1.242 51 W CA -0.148 57.223 57.345 0.044 0.000 1.248 51 W CB -1.486 27.983 29.460 0.016 0.000 1.118 51 W HN -0.127 nan 8.180 nan 0.000 0.587 52 I N 1.855 122.356 120.570 -0.115 0.000 3.059 52 I HA -0.092 4.029 4.170 -0.082 0.000 0.270 52 I C 2.059 178.328 176.117 0.253 0.000 1.238 52 I CA 1.136 62.459 61.300 0.038 0.000 1.478 52 I CB -0.344 37.599 38.000 -0.095 0.000 1.097 52 I HN -0.118 nan 8.210 nan 0.000 0.455 53 E N -0.175 120.144 120.200 0.198 0.000 2.409 53 E HA -0.212 4.089 4.350 -0.082 0.000 0.198 53 E C 1.867 178.613 176.600 0.244 0.000 1.024 53 E CA 0.487 57.036 56.400 0.247 0.000 0.861 53 E CB -0.060 29.696 29.700 0.093 0.000 0.788 53 E HN 0.620 nan 8.360 nan 0.000 0.521 54 Q N 0.722 120.642 119.800 0.200 0.000 2.234 54 Q HA -0.109 4.183 4.340 -0.082 0.000 0.206 54 Q C 0.267 176.363 176.000 0.161 0.000 0.980 54 Q CA 0.664 56.566 55.803 0.165 0.000 0.869 54 Q CB 0.066 28.897 28.738 0.156 0.000 0.912 54 Q HN 0.223 nan 8.270 nan 0.000 0.436 55 E N 0.709 120.997 120.200 0.147 0.000 2.373 55 E HA 0.169 4.470 4.350 -0.082 0.000 0.267 55 E C 0.166 176.920 176.600 0.255 0.000 1.032 55 E CA 0.147 56.566 56.400 0.031 0.000 0.889 55 E CB 0.759 30.130 29.700 -0.549 0.000 0.984 55 E HN 0.203 nan 8.360 nan 0.000 0.425 56 G N 2.235 111.166 108.800 0.218 0.000 2.543 56 G HA2 0.231 4.142 3.960 -0.082 0.000 0.290 56 G HA3 0.231 4.142 3.960 -0.082 0.000 0.290 56 G C -1.669 173.469 174.900 0.396 0.000 1.310 56 G CA -1.080 44.195 45.100 0.293 0.000 1.025 56 G HN 0.259 nan 8.290 nan 0.000 0.502 57 P HA -0.123 nan 4.420 nan 0.000 0.216 57 P C 1.344 178.809 177.300 0.275 0.000 1.150 57 P CA 1.532 64.831 63.100 0.331 0.000 0.843 57 P CB 0.186 32.009 31.700 0.204 0.000 0.787 58 E N -1.649 118.675 120.200 0.208 0.000 2.106 58 E HA -0.216 4.085 4.350 -0.082 0.000 0.192 58 E C 2.010 178.686 176.600 0.126 0.000 0.984 58 E CA 0.998 57.489 56.400 0.151 0.000 0.806 58 E CB -1.551 28.231 29.700 0.137 0.000 0.750 58 E HN 0.363 nan 8.360 nan 0.000 0.458 59 Y N 0.026 120.320 120.300 -0.009 0.000 2.114 59 Y HA -0.248 4.250 4.550 -0.088 0.000 0.284 59 Y C 1.666 177.428 175.900 -0.230 0.000 1.143 59 Y CA 1.716 59.706 58.100 -0.184 0.000 1.135 59 Y CB -0.401 37.869 38.460 -0.317 0.000 0.980 59 Y HN 0.043 nan 8.280 nan 0.000 0.499 60 W N 0.850 122.261 121.300 0.185 0.000 2.363 60 W HA -0.172 4.434 4.660 -0.091 0.000 0.296 60 W C 2.169 178.681 176.519 -0.011 0.000 1.212 60 W CA 1.017 58.406 57.345 0.074 0.000 1.260 60 W CB -0.383 29.166 29.460 0.148 0.000 1.131 60 W HN 0.078 nan 8.180 nan 0.000 0.530 61 D N -0.454 120.065 120.400 0.197 0.000 2.117 61 D HA -0.125 4.466 4.640 -0.082 0.000 0.197 61 D C 2.398 178.698 176.300 -0.000 0.000 0.987 61 D CA 1.845 55.904 54.000 0.098 0.000 0.829 61 D CB -1.102 39.751 40.800 0.089 0.000 0.961 61 D HN 0.231 nan 8.370 nan 0.000 0.460 62 G N 0.910 109.669 108.800 -0.070 0.000 2.402 62 G HA2 -0.212 3.699 3.960 -0.082 0.000 0.216 62 G HA3 -0.212 3.699 3.960 -0.082 0.000 0.216 62 G C 1.531 176.298 174.900 -0.222 0.000 1.162 62 G CA 0.417 45.431 45.100 -0.142 0.000 0.777 62 G HN 0.135 nan 8.290 nan 0.000 0.539 63 E N 0.551 120.552 120.200 -0.332 0.000 2.107 63 E HA -0.061 4.240 4.350 -0.082 0.000 0.191 63 E C 2.744 179.241 176.600 -0.170 0.000 0.982 63 E CA 1.119 57.314 56.400 -0.342 0.000 0.809 63 E CB -0.717 28.676 29.700 -0.512 0.000 0.756 63 E HN 0.315 nan 8.360 nan 0.000 0.459 64 T N 1.335 115.857 114.554 -0.053 0.000 2.708 64 T HA -0.156 4.145 4.350 -0.082 0.000 0.266 64 T C 1.945 176.586 174.700 -0.099 0.000 1.037 64 T CA 1.449 63.544 62.100 -0.007 0.000 1.146 64 T CB -0.095 68.837 68.868 0.106 0.000 0.865 64 T HN 0.166 nan 8.240 nan 0.000 0.435 65 R N 1.228 121.676 120.500 -0.086 0.000 2.080 65 R HA -0.126 4.165 4.340 -0.082 0.000 0.236 65 R C 2.322 178.537 176.300 -0.142 0.000 1.137 65 R CA 1.669 57.710 56.100 -0.098 0.000 0.943 65 R CB -0.121 30.134 30.300 -0.075 0.000 0.846 65 R HN 0.302 nan 8.270 nan 0.000 0.431 66 K N -0.185 120.116 120.400 -0.165 0.000 2.057 66 K HA -0.116 4.155 4.320 -0.082 0.000 0.207 66 K C 2.031 178.485 176.600 -0.244 0.000 1.049 66 K CA 1.462 57.646 56.287 -0.172 0.000 0.931 66 K CB -0.261 32.112 32.500 -0.212 0.000 0.714 66 K HN 0.098 nan 8.250 nan 0.000 0.440 67 V N 1.701 121.406 119.914 -0.348 0.000 2.515 67 V HA -0.224 3.847 4.120 -0.082 0.000 0.250 67 V C 1.756 177.559 176.094 -0.484 0.000 1.058 67 V CA 1.710 63.757 62.300 -0.423 0.000 1.064 67 V CB -0.171 31.446 31.823 -0.342 0.000 0.675 67 V HN 0.262 nan 8.190 nan 0.000 0.461 68 K N -0.052 120.069 120.400 -0.464 0.000 2.103 68 K HA -0.009 4.262 4.320 -0.082 0.000 0.204 68 K C 2.247 178.652 176.600 -0.326 0.000 1.052 68 K CA 1.250 57.278 56.287 -0.431 0.000 0.945 68 K CB -0.367 31.977 32.500 -0.260 0.000 0.722 68 K HN 0.523 nan 8.250 nan 0.000 0.443 69 A N 1.121 123.810 122.820 -0.217 0.000 1.933 69 A HA -0.205 4.067 4.320 -0.082 0.000 0.218 69 A C 1.671 179.143 177.584 -0.187 0.000 1.175 69 A CA 1.587 53.527 52.037 -0.162 0.000 0.628 69 A CB -0.697 18.240 19.000 -0.105 0.000 0.814 69 A HN 0.256 nan 8.150 nan 0.000 0.444 70 H N 0.469 119.301 119.070 -0.398 0.000 2.321 70 H HA -0.113 4.396 4.556 -0.079 0.000 0.300 70 H C 2.763 177.676 175.328 -0.692 0.000 1.087 70 H CA 1.985 57.741 56.048 -0.486 0.000 1.319 70 H CB -0.384 29.081 29.762 -0.495 0.000 1.379 70 H HN 0.658 nan 8.280 nan 0.000 0.501 71 S N 0.215 115.359 115.700 -0.926 0.000 2.383 71 S HA -0.202 4.219 4.470 -0.082 0.000 0.229 71 S C 1.938 176.246 174.600 -0.486 0.000 1.030 71 S CA 1.111 58.539 58.200 -1.287 0.000 1.002 71 S CB -0.065 62.285 63.200 -1.416 0.000 0.829 71 S HN 0.333 nan 8.310 nan 0.000 0.467 72 Q N 0.945 120.549 119.800 -0.328 0.000 2.119 72 Q HA -0.012 4.279 4.340 -0.082 0.000 0.201 72 Q C 2.432 178.373 176.000 -0.098 0.000 0.972 72 Q CA 1.781 57.485 55.803 -0.166 0.000 0.847 72 Q CB -1.412 27.242 28.738 -0.139 0.000 0.903 72 Q HN 0.662 nan 8.270 nan 0.000 0.433 73 T N 0.524 115.011 114.554 -0.111 0.000 2.684 73 T HA -0.153 4.148 4.350 -0.082 0.000 0.267 73 T C 1.645 176.407 174.700 0.104 0.000 1.036 73 T CA 1.289 63.367 62.100 -0.036 0.000 1.148 73 T CB -0.306 68.507 68.868 -0.091 0.000 0.863 73 T HN 0.469 nan 8.240 nan 0.000 0.436 74 H N 0.239 119.296 119.070 -0.022 0.000 2.353 74 H HA -0.015 4.492 4.556 -0.082 0.000 0.300 74 H C 2.781 178.150 175.328 0.068 0.000 1.090 74 H CA 1.123 57.236 56.048 0.107 0.000 1.327 74 H CB 0.075 29.959 29.762 0.203 0.000 1.383 74 H HN 0.174 nan 8.280 nan 0.000 0.508 75 R N 1.071 121.652 120.500 0.135 0.000 2.080 75 R HA -0.130 4.161 4.340 -0.082 0.000 0.236 75 R C 2.268 178.585 176.300 0.028 0.000 1.137 75 R CA 1.624 57.767 56.100 0.070 0.000 0.943 75 R CB -0.345 29.969 30.300 0.023 0.000 0.846 75 R HN 0.079 nan 8.270 nan 0.000 0.431 76 V N 1.910 121.825 119.914 0.002 0.000 2.287 76 V HA -0.269 3.803 4.120 -0.082 0.000 0.248 76 V C 1.876 177.931 176.094 -0.064 0.000 1.053 76 V CA 2.211 64.491 62.300 -0.034 0.000 1.027 76 V CB -0.621 31.177 31.823 -0.041 0.000 0.646 76 V HN 0.385 nan 8.190 nan 0.000 0.447 77 D N 0.139 120.518 120.400 -0.035 0.000 2.104 77 D HA -0.152 4.440 4.640 -0.082 0.000 0.194 77 D C 2.158 178.364 176.300 -0.156 0.000 0.994 77 D CA 1.242 55.191 54.000 -0.086 0.000 0.830 77 D CB -0.412 40.408 40.800 0.032 0.000 0.959 77 D HN 0.339 nan 8.370 nan 0.000 0.452 78 L N 0.491 121.678 121.223 -0.059 0.000 2.081 78 L HA -0.166 4.125 4.340 -0.082 0.000 0.212 78 L C 2.504 179.320 176.870 -0.090 0.000 1.080 78 L CA 1.591 56.409 54.840 -0.038 0.000 0.754 78 L CB -0.619 41.489 42.059 0.081 0.000 0.893 78 L HN 0.120 nan 8.230 nan 0.000 0.433 79 G N -1.393 107.353 108.800 -0.090 0.000 2.394 79 G HA2 -0.192 3.719 3.960 -0.082 0.000 0.214 79 G HA3 -0.192 3.719 3.960 -0.082 0.000 0.214 79 G C 1.552 176.331 174.900 -0.201 0.000 1.176 79 G CA 1.037 46.074 45.100 -0.104 0.000 0.786 79 G HN 0.282 nan 8.290 nan 0.000 0.533 80 T N 1.575 115.954 114.554 -0.292 0.000 2.720 80 T HA -0.068 4.233 4.350 -0.082 0.000 0.268 80 T C 2.424 176.695 174.700 -0.715 0.000 1.037 80 T CA 1.022 62.806 62.100 -0.527 0.000 1.144 80 T CB -0.219 68.295 68.868 -0.590 0.000 0.864 80 T HN 0.131 nan 8.240 nan 0.000 0.444 81 L N 0.236 121.107 121.223 -0.588 0.000 2.093 81 L HA 0.008 4.299 4.340 -0.082 0.000 0.208 81 L C 2.881 179.613 176.870 -0.230 0.000 1.085 81 L CA 1.084 55.591 54.840 -0.555 0.000 0.755 81 L CB -0.460 40.954 42.059 -1.075 0.000 0.904 81 L HN 0.126 nan 8.230 nan 0.000 0.435 82 R N 0.238 120.618 120.500 -0.199 0.000 2.103 82 R HA -0.175 4.116 4.340 -0.082 0.000 0.242 82 R C 2.220 178.509 176.300 -0.019 0.000 1.142 82 R CA 1.658 57.718 56.100 -0.066 0.000 0.960 82 R CB -0.488 29.774 30.300 -0.063 0.000 0.858 82 R HN 0.431 nan 8.270 nan 0.000 0.439 83 G N -0.524 108.221 108.800 -0.091 0.000 2.404 83 G HA2 -0.250 3.661 3.960 -0.082 0.000 0.215 83 G HA3 -0.250 3.661 3.960 -0.082 0.000 0.215 83 G C 0.997 175.913 174.900 0.028 0.000 1.174 83 G CA 0.448 45.516 45.100 -0.052 0.000 0.780 83 G HN 0.281 nan 8.290 nan 0.000 0.537 84 Y N -0.140 120.069 120.300 -0.150 0.000 2.207 84 Y HA -0.038 4.463 4.550 -0.082 0.000 0.287 84 Y C 2.004 177.696 175.900 -0.347 0.000 1.156 84 Y CA 0.134 58.063 58.100 -0.286 0.000 1.182 84 Y CB -0.640 37.555 38.460 -0.442 0.000 0.979 84 Y HN 0.310 nan 8.280 nan 0.000 0.521 85 Y N -0.040 120.343 120.300 0.138 0.000 2.485 85 Y HA 0.152 4.653 4.550 -0.081 0.000 0.260 85 Y C 0.389 176.331 175.900 0.071 0.000 1.173 85 Y CA -0.644 57.522 58.100 0.111 0.000 1.252 85 Y CB -0.490 38.063 38.460 0.156 0.000 1.123 85 Y HN 0.047 nan 8.280 nan 0.000 0.524 86 N N 1.501 120.289 118.700 0.146 0.000 2.725 86 N HA -0.235 4.456 4.740 -0.082 0.000 0.251 86 N C -0.640 174.932 175.510 0.103 0.000 1.031 86 N CA 0.807 53.916 53.050 0.098 0.000 0.720 86 N CB -1.244 37.291 38.487 0.080 0.000 0.930 86 N HN 0.544 nan 8.380 nan 0.000 0.543 87 Q N -0.299 119.561 119.800 0.100 0.000 2.215 87 Q HA 0.532 4.823 4.340 -0.082 0.000 0.256 87 Q C 0.595 176.644 176.000 0.082 0.000 0.972 87 Q CA -0.691 55.167 55.803 0.093 0.000 0.889 87 Q CB 1.268 30.036 28.738 0.049 0.000 1.281 87 Q HN 0.402 nan 8.270 nan 0.000 0.456 88 S N -0.057 115.706 115.700 0.104 0.000 2.645 88 S HA 0.131 4.552 4.470 -0.082 0.000 0.266 88 S C 0.414 175.080 174.600 0.110 0.000 1.258 88 S CA -0.513 57.740 58.200 0.089 0.000 0.990 88 S CB 0.924 64.171 63.200 0.078 0.000 0.967 88 S HN 0.699 nan 8.310 nan 0.000 0.556 89 E N 0.009 120.258 120.200 0.082 0.000 2.489 89 E HA 0.164 4.465 4.350 -0.082 0.000 0.193 89 E C 1.735 178.384 176.600 0.081 0.000 1.057 89 E CA 0.305 56.755 56.400 0.084 0.000 0.866 89 E CB -0.189 29.544 29.700 0.055 0.000 0.916 89 E HN 0.744 nan 8.360 nan 0.000 0.500 90 A N 0.820 123.686 122.820 0.076 0.000 1.930 90 A HA 0.109 4.380 4.320 -0.082 0.000 0.215 90 A C 1.445 179.047 177.584 0.029 0.000 1.176 90 A CA 0.925 52.990 52.037 0.047 0.000 0.632 90 A CB -0.153 18.868 19.000 0.036 0.000 0.819 90 A HN 0.245 nan 8.150 nan 0.000 0.445 91 G N -0.786 108.039 108.800 0.041 0.000 2.451 91 G HA2 0.431 4.342 3.960 -0.082 0.000 0.303 91 G HA3 0.431 4.342 3.960 -0.082 0.000 0.303 91 G C -0.198 174.596 174.900 -0.177 0.000 1.166 91 G CA 0.218 45.261 45.100 -0.096 0.000 0.884 91 G HN 0.221 nan 8.290 nan 0.000 0.514 92 S N 0.045 115.583 115.700 -0.270 0.000 2.537 92 S HA 0.466 4.887 4.470 -0.082 0.000 0.275 92 S C -0.355 173.953 174.600 -0.486 0.000 1.272 92 S CA -0.658 57.413 58.200 -0.215 0.000 1.050 92 S CB 0.102 63.230 63.200 -0.120 0.000 0.961 92 S HN 0.565 nan 8.310 nan 0.000 0.496 93 H N 1.651 120.724 119.070 0.005 0.000 2.894 93 H HA 0.494 5.001 4.556 -0.082 0.000 0.368 93 H C -0.699 174.629 175.328 0.001 0.000 1.181 93 H CA -0.639 55.385 56.048 -0.041 0.000 1.146 93 H CB 1.883 31.661 29.762 0.026 0.000 1.839 93 H HN 0.502 nan 8.280 nan 0.000 0.557 94 T N 1.814 116.406 114.554 0.063 0.000 2.886 94 T HA 0.396 4.697 4.350 -0.082 0.000 0.292 94 T C -0.181 174.558 174.700 0.064 0.000 1.012 94 T CA -0.803 61.327 62.100 0.050 0.000 0.982 94 T CB 1.610 70.468 68.868 -0.016 0.000 1.018 94 T HN 0.459 nan 8.240 nan 0.000 0.451 95 V N 1.342 121.280 119.914 0.041 0.000 2.628 95 V HA 0.775 4.846 4.120 -0.082 0.000 0.306 95 V C -0.910 175.104 176.094 -0.134 0.000 1.045 95 V CA -0.908 61.288 62.300 -0.173 0.000 0.905 95 V CB 1.696 33.312 31.823 -0.345 0.000 0.997 95 V HN 0.866 nan 8.190 nan 0.000 0.436 96 Q N 2.684 122.350 119.800 -0.223 0.000 2.347 96 Q HA 0.656 4.947 4.340 -0.082 0.000 0.271 96 Q C -0.965 175.097 176.000 0.103 0.000 1.064 96 Q CA -0.661 55.169 55.803 0.046 0.000 0.800 96 Q CB 3.280 32.067 28.738 0.082 0.000 1.304 96 Q HN 0.854 nan 8.270 nan 0.000 0.438 97 R N 2.634 123.398 120.500 0.440 0.000 2.686 97 R HA 0.633 4.924 4.340 -0.082 0.000 0.283 97 R C -1.672 174.910 176.300 0.469 0.000 0.978 97 R CA -0.590 55.859 56.100 0.582 0.000 0.897 97 R CB 1.639 32.426 30.300 0.813 0.000 1.192 97 R HN 0.596 nan 8.270 nan 0.000 0.457 98 M N 5.127 124.897 119.600 0.284 0.000 2.324 98 M HA 0.339 4.770 4.480 -0.082 0.000 0.288 98 M C -2.107 174.298 176.300 0.174 0.000 1.097 98 M CA -0.641 54.692 55.300 0.055 0.000 0.928 98 M CB 1.879 34.424 32.600 -0.091 0.000 1.648 98 M HN 0.735 nan 8.290 nan 0.000 0.460 99 Y N 1.645 122.060 120.300 0.192 0.000 2.625 99 Y HA 0.952 5.459 4.550 -0.073 0.000 0.338 99 Y C -0.514 175.572 175.900 0.310 0.000 1.123 99 Y CA -0.501 57.772 58.100 0.289 0.000 1.046 99 Y CB 1.201 39.830 38.460 0.282 0.000 1.299 99 Y HN 0.943 nan 8.280 nan 0.000 0.464 100 G N -0.656 108.360 108.800 0.360 0.000 2.327 100 G HA2 0.465 4.376 3.960 -0.082 0.000 0.291 100 G HA3 0.465 4.376 3.960 -0.082 0.000 0.291 100 G C -1.712 172.876 174.900 -0.519 0.000 1.290 100 G CA -0.456 44.722 45.100 0.130 0.000 0.857 100 G HN 1.621 nan 8.290 nan 0.000 0.520 101 c N -0.691 117.777 118.600 -0.220 0.000 2.712 101 c HA 0.898 5.419 4.570 -0.082 0.000 0.308 101 c C -1.166 172.923 174.090 -0.001 0.000 1.201 101 c CA -1.248 54.980 56.329 -0.169 0.000 1.554 101 c CB 1.653 44.190 42.510 0.045 0.000 2.117 101 c HN 0.714 nan 8.230 nan 0.000 0.480 102 D N 1.168 121.560 120.400 -0.013 0.000 2.252 102 D HA 0.676 5.267 4.640 -0.082 0.000 0.245 102 D C -0.174 176.079 176.300 -0.080 0.000 1.009 102 D CA -0.073 53.940 54.000 0.022 0.000 0.870 102 D CB 2.131 42.964 40.800 0.055 0.000 1.251 102 D HN 0.917 nan 8.370 nan 0.000 0.460 103 V N -1.604 118.303 119.914 -0.011 0.000 2.914 103 V HA 0.950 5.021 4.120 -0.082 0.000 0.314 103 V C 0.494 176.618 176.094 0.050 0.000 1.084 103 V CA -0.788 61.520 62.300 0.015 0.000 0.963 103 V CB 1.558 33.420 31.823 0.065 0.000 1.025 103 V HN 0.510 nan 8.190 nan 0.000 0.432 104 G N 1.223 110.069 108.800 0.076 0.000 2.510 104 G HA2 0.405 4.316 3.960 -0.082 0.000 0.280 104 G HA3 0.405 4.316 3.960 -0.082 0.000 0.280 104 G C 0.812 175.828 174.900 0.194 0.000 1.386 104 G CA 0.120 45.270 45.100 0.083 0.000 1.047 104 G HN 1.015 nan 8.290 nan 0.000 0.527 105 S N 0.430 116.219 115.700 0.148 0.000 2.419 105 S HA -0.141 4.281 4.470 -0.082 0.000 0.235 105 S C 1.760 176.489 174.600 0.215 0.000 1.019 105 S CA 1.712 60.029 58.200 0.196 0.000 0.982 105 S CB -0.241 63.010 63.200 0.084 0.000 0.789 105 S HN 0.763 nan 8.310 nan 0.000 0.490 106 D N -1.058 119.435 120.400 0.155 0.000 2.349 106 D HA -0.088 4.503 4.640 -0.082 0.000 0.224 106 D C -0.126 176.299 176.300 0.209 0.000 1.029 106 D CA -0.072 53.974 54.000 0.077 0.000 0.879 106 D CB -0.540 40.289 40.800 0.048 0.000 0.906 106 D HN 0.404 nan 8.370 nan 0.000 0.528 107 W N 0.580 121.907 121.300 0.047 0.000 3.456 107 W HA -0.237 4.377 4.660 -0.076 0.000 0.314 107 W C -0.240 176.302 176.519 0.039 0.000 1.192 107 W CA -0.595 56.777 57.345 0.046 0.000 0.654 107 W CB -2.638 26.829 29.460 0.013 0.000 2.251 107 W HN 0.085 nan 8.180 nan 0.000 1.360 108 R N 0.143 120.784 120.500 0.235 0.000 2.486 108 R HA 0.445 4.736 4.340 -0.082 0.000 0.286 108 R C 0.388 176.790 176.300 0.169 0.000 0.999 108 R CA -1.213 54.995 56.100 0.179 0.000 0.993 108 R CB 0.567 30.949 30.300 0.137 0.000 1.084 108 R HN -0.148 nan 8.270 nan 0.000 0.487 109 F N 2.585 122.563 119.950 0.046 0.000 2.604 109 F HA -0.165 4.313 4.527 -0.082 0.000 0.390 109 F C 0.340 176.163 175.800 0.038 0.000 1.053 109 F CA 0.886 58.903 58.000 0.028 0.000 1.256 109 F CB 0.390 39.393 39.000 0.005 0.000 0.996 109 F HN 0.439 nan 8.300 nan 0.000 0.564 110 L N 4.586 125.324 121.223 -0.810 0.000 2.588 110 L HA 0.341 4.632 4.340 -0.082 0.000 0.194 110 L C 0.540 176.850 176.870 -0.934 0.000 1.070 110 L CA -0.066 54.400 54.840 -0.623 0.000 0.852 110 L CB 0.270 42.163 42.059 -0.277 0.000 1.199 110 L HN 0.495 nan 8.230 nan 0.000 0.486 111 R N -1.014 118.871 120.500 -1.024 0.000 2.668 111 R HA 0.533 4.824 4.340 -0.082 0.000 0.272 111 R C -1.081 175.050 176.300 -0.283 0.000 1.019 111 R CA -0.434 55.380 56.100 -0.477 0.000 0.894 111 R CB 2.247 32.523 30.300 -0.039 0.000 1.228 111 R HN 0.113 nan 8.270 nan 0.000 0.460 112 G N 1.349 110.218 108.800 0.115 0.000 2.533 112 G HA2 0.707 4.618 3.960 -0.082 0.000 0.304 112 G HA3 0.707 4.618 3.960 -0.082 0.000 0.304 112 G C -1.706 173.236 174.900 0.069 0.000 1.263 112 G CA -0.474 44.651 45.100 0.041 0.000 0.964 112 G HN 0.491 nan 8.290 nan 0.000 0.479 113 Y N -1.020 119.435 120.300 0.258 0.000 2.581 113 Y HA 0.764 5.263 4.550 -0.085 0.000 0.337 113 Y C -0.964 175.161 175.900 0.375 0.000 1.108 113 Y CA -1.532 56.719 58.100 0.252 0.000 1.033 113 Y CB 2.009 40.581 38.460 0.187 0.000 1.318 113 Y HN 0.692 nan 8.280 nan 0.000 0.459 114 H N 2.350 121.679 119.070 0.432 0.000 3.287 114 H HA 0.303 4.812 4.556 -0.079 0.000 0.330 114 H C -1.947 173.667 175.328 0.477 0.000 1.064 114 H CA -0.484 55.838 56.048 0.456 0.000 1.544 114 H CB 1.617 31.579 29.762 0.333 0.000 1.918 114 H HN 1.002 nan 8.280 nan 0.000 0.477 115 Q N 3.768 123.799 119.800 0.386 0.000 2.451 115 Q HA 0.457 4.748 4.340 -0.082 0.000 0.281 115 Q C -1.724 174.566 176.000 0.483 0.000 1.099 115 Q CA -1.274 54.803 55.803 0.456 0.000 0.806 115 Q CB 3.192 32.136 28.738 0.343 0.000 1.419 115 Q HN 0.404 nan 8.270 nan 0.000 0.427 116 Y N -0.121 120.391 120.300 0.354 0.000 2.470 116 Y HA 0.680 5.180 4.550 -0.083 0.000 0.341 116 Y C -1.688 174.403 175.900 0.317 0.000 1.021 116 Y CA -0.551 57.748 58.100 0.332 0.000 1.025 116 Y CB 2.416 41.130 38.460 0.423 0.000 1.266 116 Y HN 0.947 nan 8.280 nan 0.000 0.448 117 A N 4.345 127.125 122.820 -0.066 0.000 2.386 117 A HA 0.679 4.950 4.320 -0.082 0.000 0.311 117 A C -2.530 174.971 177.584 -0.139 0.000 1.068 117 A CA -0.600 51.440 52.037 0.003 0.000 0.743 117 A CB 1.138 20.161 19.000 0.038 0.000 1.258 117 A HN 0.635 nan 8.150 nan 0.000 0.429 118 Y N 1.345 121.556 120.300 -0.147 0.000 2.350 118 Y HA 0.424 4.925 4.550 -0.083 0.000 0.338 118 Y C -0.170 175.659 175.900 -0.119 0.000 0.961 118 Y CA -1.041 56.941 58.100 -0.197 0.000 1.100 118 Y CB 1.131 39.457 38.460 -0.224 0.000 1.179 118 Y HN 0.889 nan 8.280 nan 0.000 0.454 119 D N 4.505 124.609 120.400 -0.493 0.000 2.701 119 D HA -0.192 4.399 4.640 -0.082 0.000 0.235 119 D C 1.178 177.362 176.300 -0.194 0.000 1.155 119 D CA 1.946 55.706 54.000 -0.400 0.000 0.649 119 D CB -1.124 39.336 40.800 -0.566 0.000 1.050 119 D HN 1.243 nan 8.370 nan 0.000 0.425 120 G N -0.728 108.007 108.800 -0.109 0.000 2.148 120 G HA2 -0.367 3.544 3.960 -0.082 0.000 0.254 120 G HA3 -0.367 3.544 3.960 -0.082 0.000 0.254 120 G C 0.218 175.108 174.900 -0.016 0.000 0.981 120 G CA 0.799 45.870 45.100 -0.047 0.000 0.670 120 G HN 0.505 nan 8.290 nan 0.000 0.528 121 K N 0.615 121.011 120.400 -0.007 0.000 2.259 121 K HA 0.444 4.715 4.320 -0.082 0.000 0.252 121 K C -0.693 175.977 176.600 0.117 0.000 0.936 121 K CA -1.145 55.168 56.287 0.044 0.000 0.810 121 K CB 1.277 33.795 32.500 0.030 0.000 1.143 121 K HN 0.026 nan 8.250 nan 0.000 0.427 122 D N 1.673 122.149 120.400 0.128 0.000 2.648 122 D HA -0.148 4.443 4.640 -0.082 0.000 0.229 122 D C -0.068 176.387 176.300 0.259 0.000 1.119 122 D CA 0.864 54.971 54.000 0.179 0.000 0.850 122 D CB 0.262 41.144 40.800 0.137 0.000 1.169 122 D HN 0.487 nan 8.370 nan 0.000 0.489 123 Y N 2.953 123.359 120.300 0.177 0.000 2.624 123 Y HA 0.396 4.897 4.550 -0.081 0.000 0.260 123 Y C 0.213 176.222 175.900 0.182 0.000 1.090 123 Y CA 0.042 58.262 58.100 0.201 0.000 1.347 123 Y CB 0.573 39.188 38.460 0.259 0.000 1.349 123 Y HN 0.427 nan 8.280 nan 0.000 0.502 124 I N 0.804 121.561 120.570 0.313 0.000 2.722 124 I HA 0.670 4.791 4.170 -0.082 0.000 0.295 124 I C -1.770 174.637 176.117 0.482 0.000 1.161 124 I CA -0.979 60.453 61.300 0.221 0.000 1.032 124 I CB 2.031 40.015 38.000 -0.028 0.000 1.244 124 I HN 0.218 nan 8.210 nan 0.000 0.421 125 A N 6.149 129.269 122.820 0.501 0.000 2.515 125 A HA 0.670 4.941 4.320 -0.082 0.000 0.298 125 A C -1.720 176.207 177.584 0.571 0.000 1.059 125 A CA -0.549 51.824 52.037 0.560 0.000 0.698 125 A CB 1.629 20.850 19.000 0.368 0.000 1.289 125 A HN 0.608 nan 8.150 nan 0.000 0.404 126 L N 1.660 123.142 121.223 0.433 0.000 2.410 126 L HA 0.275 4.566 4.340 -0.082 0.000 0.273 126 L C 0.596 177.481 176.870 0.024 0.000 1.152 126 L CA 0.567 55.360 54.840 -0.078 0.000 0.855 126 L CB 0.124 42.050 42.059 -0.222 0.000 1.129 126 L HN 0.723 nan 8.230 nan 0.000 0.463 127 K N 3.137 123.496 120.400 -0.069 0.000 2.149 127 K HA 0.020 4.291 4.320 -0.082 0.000 0.245 127 K C 0.907 177.518 176.600 0.018 0.000 1.024 127 K CA -0.172 56.117 56.287 0.004 0.000 0.899 127 K CB 0.495 32.986 32.500 -0.014 0.000 1.038 127 K HN 0.662 nan 8.250 nan 0.000 0.496 128 E N 1.202 121.434 120.200 0.054 0.000 2.160 128 E HA -0.245 4.056 4.350 -0.082 0.000 0.195 128 E C 1.138 177.781 176.600 0.073 0.000 0.991 128 E CA 1.828 58.277 56.400 0.081 0.000 0.810 128 E CB 0.076 29.819 29.700 0.072 0.000 0.742 128 E HN 0.597 nan 8.360 nan 0.000 0.466 129 D N 0.129 120.548 120.400 0.032 0.000 2.350 129 D HA -0.185 4.406 4.640 -0.082 0.000 0.216 129 D C 1.074 177.366 176.300 -0.013 0.000 0.968 129 D CA 0.507 54.519 54.000 0.020 0.000 0.894 129 D CB -0.353 40.448 40.800 0.001 0.000 0.909 129 D HN 0.388 nan 8.370 nan 0.000 0.520 130 L N -1.744 119.447 121.223 -0.053 0.000 4.232 130 L HA -0.296 3.995 4.340 -0.082 0.000 0.415 130 L C 1.161 177.915 176.870 -0.193 0.000 1.168 130 L CA 0.573 55.336 54.840 -0.127 0.000 0.966 130 L CB -1.674 40.347 42.059 -0.063 0.000 2.052 130 L HN 0.162 nan 8.230 nan 0.000 0.887 131 R N -0.811 119.576 120.500 -0.188 0.000 2.369 131 R HA 0.209 4.500 4.340 -0.082 0.000 0.210 131 R C 0.820 176.990 176.300 -0.216 0.000 0.881 131 R CA 0.834 56.840 56.100 -0.157 0.000 1.031 131 R CB 0.893 31.151 30.300 -0.070 0.000 1.184 131 R HN 0.532 nan 8.270 nan 0.000 0.581 132 S N -1.361 114.158 115.700 -0.302 0.000 2.720 132 S HA 0.554 4.975 4.470 -0.082 0.000 0.287 132 S C -1.576 172.773 174.600 -0.419 0.000 1.168 132 S CA -1.026 57.011 58.200 -0.272 0.000 0.832 132 S CB 1.251 64.422 63.200 -0.047 0.000 1.166 132 S HN 0.176 nan 8.310 nan 0.000 0.493 133 W N 0.181 121.515 121.300 0.057 0.000 2.761 133 W HA 0.605 5.214 4.660 -0.084 0.000 0.340 133 W C -0.634 175.902 176.519 0.028 0.000 1.072 133 W CA -0.565 56.822 57.345 0.070 0.000 1.215 133 W CB 2.036 31.542 29.460 0.078 0.000 1.420 133 W HN 0.562 nan 8.180 nan 0.000 0.519 134 T N 2.688 117.419 114.554 0.295 0.000 2.743 134 T HA 0.608 4.909 4.350 -0.082 0.000 0.292 134 T C -0.249 174.519 174.700 0.114 0.000 0.972 134 T CA -0.371 61.826 62.100 0.161 0.000 0.967 134 T CB 0.515 69.467 68.868 0.140 0.000 0.926 134 T HN 0.474 nan 8.240 nan 0.000 0.459 135 A N 2.277 125.099 122.820 0.004 0.000 2.288 135 A HA 0.757 5.028 4.320 -0.082 0.000 0.320 135 A C 1.233 178.752 177.584 -0.108 0.000 1.217 135 A CA -0.675 51.283 52.037 -0.132 0.000 0.840 135 A CB 0.691 19.547 19.000 -0.239 0.000 1.179 135 A HN 0.905 nan 8.150 nan 0.000 0.504 136 A N 2.214 124.967 122.820 -0.113 0.000 1.970 136 A HA 0.285 4.556 4.320 -0.082 0.000 0.216 136 A C 0.795 178.358 177.584 -0.034 0.000 1.170 136 A CA 1.788 53.804 52.037 -0.034 0.000 0.645 136 A CB -0.262 18.754 19.000 0.026 0.000 0.816 136 A HN 0.911 nan 8.150 nan 0.000 0.447 137 D N -4.131 116.220 120.400 -0.082 0.000 2.812 137 D HA 0.320 4.911 4.640 -0.082 0.000 0.318 137 D C 0.473 176.694 176.300 -0.133 0.000 1.234 137 D CA -0.645 53.326 54.000 -0.048 0.000 0.989 137 D CB -0.166 40.672 40.800 0.063 0.000 1.442 137 D HN -0.155 nan 8.370 nan 0.000 0.537 138 M N 0.078 119.608 119.600 -0.116 0.000 2.319 138 M HA 0.141 4.572 4.480 -0.082 0.000 0.265 138 M C 1.986 178.111 176.300 -0.292 0.000 1.068 138 M CA 1.393 56.589 55.300 -0.174 0.000 1.118 138 M CB -1.596 30.927 32.600 -0.129 0.000 1.395 138 M HN 0.662 nan 8.290 nan 0.000 0.435 139 A N 0.671 123.291 122.820 -0.332 0.000 1.851 139 A HA -0.068 4.204 4.320 -0.082 0.000 0.216 139 A C 2.454 179.752 177.584 -0.476 0.000 1.195 139 A CA 2.469 54.204 52.037 -0.505 0.000 0.622 139 A CB -1.119 17.605 19.000 -0.461 0.000 0.831 139 A HN 0.459 nan 8.150 nan 0.000 0.444 140 A N -1.348 121.134 122.820 -0.565 0.000 1.978 140 A HA -0.205 4.066 4.320 -0.082 0.000 0.220 140 A C 2.122 179.339 177.584 -0.611 0.000 1.170 140 A CA 2.136 53.611 52.037 -0.937 0.000 0.636 140 A CB -0.500 17.864 19.000 -1.060 0.000 0.810 140 A HN 0.590 nan 8.150 nan 0.000 0.448 141 Q N -0.686 118.839 119.800 -0.458 0.000 2.124 141 Q HA -0.105 4.186 4.340 -0.082 0.000 0.202 141 Q C 2.054 177.768 176.000 -0.476 0.000 0.977 141 Q CA 2.235 57.771 55.803 -0.445 0.000 0.850 141 Q CB -0.596 27.956 28.738 -0.310 0.000 0.901 141 Q HN 0.583 nan 8.270 nan 0.000 0.429 142 T N -0.372 113.955 114.554 -0.379 0.000 2.708 142 T HA -0.148 4.153 4.350 -0.082 0.000 0.266 142 T C 1.656 176.157 174.700 -0.331 0.000 1.037 142 T CA 1.755 63.681 62.100 -0.289 0.000 1.146 142 T CB -0.528 68.086 68.868 -0.423 0.000 0.865 142 T HN 0.424 nan 8.240 nan 0.000 0.435 143 T N 1.732 116.010 114.554 -0.461 0.000 2.684 143 T HA -0.132 4.169 4.350 -0.082 0.000 0.267 143 T C 1.945 176.117 174.700 -0.880 0.000 1.036 143 T CA 1.526 63.209 62.100 -0.695 0.000 1.148 143 T CB -0.251 68.156 68.868 -0.769 0.000 0.863 143 T HN 0.432 nan 8.240 nan 0.000 0.436 144 K N 0.297 120.252 120.400 -0.742 0.000 2.034 144 K HA -0.245 4.026 4.320 -0.082 0.000 0.214 144 K C 2.111 178.510 176.600 -0.335 0.000 1.051 144 K CA 1.935 57.871 56.287 -0.584 0.000 0.931 144 K CB -0.276 31.955 32.500 -0.449 0.000 0.715 144 K HN 0.575 nan 8.250 nan 0.000 0.446 145 H N -0.218 118.726 119.070 -0.210 0.000 2.319 145 H HA -0.107 4.400 4.556 -0.081 0.000 0.299 145 H C 2.219 177.490 175.328 -0.096 0.000 1.092 145 H CA 1.777 57.752 56.048 -0.122 0.000 1.302 145 H CB 0.069 29.760 29.762 -0.119 0.000 1.373 145 H HN 0.207 nan 8.280 nan 0.000 0.497 146 K N 0.201 120.588 120.400 -0.022 0.000 2.032 146 K HA -0.206 4.065 4.320 -0.082 0.000 0.209 146 K C 1.646 178.331 176.600 0.141 0.000 1.048 146 K CA 1.704 58.001 56.287 0.017 0.000 0.927 146 K CB -0.085 32.385 32.500 -0.050 0.000 0.712 146 K HN 0.307 nan 8.250 nan 0.000 0.441 147 W N 1.560 122.746 121.300 -0.190 0.000 2.388 147 W HA -0.042 4.568 4.660 -0.083 0.000 0.294 147 W C 1.910 178.382 176.519 -0.078 0.000 1.212 147 W CA 0.613 57.829 57.345 -0.215 0.000 1.271 147 W CB -0.685 28.439 29.460 -0.561 0.000 1.126 147 W HN 0.279 nan 8.180 nan 0.000 0.535 148 E N 0.050 120.344 120.200 0.156 0.000 2.051 148 E HA -0.154 4.147 4.350 -0.082 0.000 0.192 148 E C 2.356 178.874 176.600 -0.137 0.000 0.991 148 E CA 1.558 57.999 56.400 0.069 0.000 0.799 148 E CB -0.507 29.252 29.700 0.098 0.000 0.748 148 E HN 0.104 nan 8.360 nan 0.000 0.449 149 A N 1.248 124.038 122.820 -0.050 0.000 1.940 149 A HA -0.109 4.162 4.320 -0.082 0.000 0.219 149 A C 2.231 179.787 177.584 -0.047 0.000 1.176 149 A CA 1.746 53.745 52.037 -0.063 0.000 0.631 149 A CB -0.410 18.594 19.000 0.008 0.000 0.814 149 A HN 0.277 nan 8.150 nan 0.000 0.446 150 A N -2.401 120.426 122.820 0.012 0.000 2.275 150 A HA 0.271 4.542 4.320 -0.082 0.000 0.212 150 A C 0.596 178.267 177.584 0.145 0.000 1.201 150 A CA 0.371 52.460 52.037 0.087 0.000 0.843 150 A CB -0.544 18.496 19.000 0.067 0.000 0.873 150 A HN 0.609 nan 8.150 nan 0.000 0.492 151 H N -1.558 117.557 119.070 0.076 0.000 2.741 151 H HA -0.147 4.360 4.556 -0.082 0.000 0.305 151 H C 1.234 176.587 175.328 0.042 0.000 1.169 151 H CA 0.559 56.649 56.048 0.069 0.000 1.144 151 H CB -1.980 27.802 29.762 0.032 0.000 1.397 151 H HN 0.306 nan 8.280 nan 0.000 0.409 152 V N 0.080 120.055 119.914 0.102 0.000 2.332 152 V HA -0.309 3.762 4.120 -0.082 0.000 0.248 152 V C 2.667 178.802 176.094 0.067 0.000 1.055 152 V CA 2.203 64.485 62.300 -0.029 0.000 1.038 152 V CB -0.634 30.993 31.823 -0.326 0.000 0.651 152 V HN 0.719 nan 8.190 nan 0.000 0.450 153 A N -0.282 122.681 122.820 0.238 0.000 1.933 153 A HA -0.248 4.023 4.320 -0.082 0.000 0.218 153 A C 2.106 179.665 177.584 -0.041 0.000 1.175 153 A CA 1.989 54.046 52.037 0.034 0.000 0.628 153 A CB -0.465 18.465 19.000 -0.118 0.000 0.814 153 A HN 0.560 nan 8.150 nan 0.000 0.444 154 E N 0.078 120.292 120.200 0.024 0.000 2.110 154 E HA -0.189 4.112 4.350 -0.082 0.000 0.193 154 E C 2.252 178.836 176.600 -0.027 0.000 0.988 154 E CA 1.680 58.082 56.400 0.004 0.000 0.804 154 E CB -0.270 29.459 29.700 0.049 0.000 0.745 154 E HN 0.810 nan 8.360 nan 0.000 0.458 155 Q N -0.048 119.733 119.800 -0.032 0.000 2.079 155 Q HA -0.053 4.238 4.340 -0.082 0.000 0.200 155 Q C 2.261 178.224 176.000 -0.062 0.000 0.974 155 Q CA 0.901 56.671 55.803 -0.056 0.000 0.840 155 Q CB -0.150 28.536 28.738 -0.087 0.000 0.898 155 Q HN 0.250 nan 8.270 nan 0.000 0.430 156 L N 0.538 121.704 121.223 -0.096 0.000 2.046 156 L HA -0.181 4.110 4.340 -0.082 0.000 0.208 156 L C 2.759 179.617 176.870 -0.020 0.000 1.077 156 L CA 1.164 55.950 54.840 -0.091 0.000 0.747 156 L CB -0.254 41.698 42.059 -0.178 0.000 0.896 156 L HN 0.214 nan 8.230 nan 0.000 0.432 157 R N 0.012 120.471 120.500 -0.068 0.000 2.091 157 R HA -0.206 4.085 4.340 -0.082 0.000 0.238 157 R C 2.269 178.511 176.300 -0.097 0.000 1.136 157 R CA 1.507 57.553 56.100 -0.091 0.000 0.959 157 R CB -0.267 29.968 30.300 -0.108 0.000 0.856 157 R HN 0.361 nan 8.270 nan 0.000 0.437 158 A N 0.246 123.030 122.820 -0.060 0.000 1.883 158 A HA -0.250 4.021 4.320 -0.082 0.000 0.217 158 A C 2.045 179.618 177.584 -0.019 0.000 1.186 158 A CA 1.577 53.584 52.037 -0.050 0.000 0.624 158 A CB -0.982 18.005 19.000 -0.022 0.000 0.822 158 A HN 0.666 nan 8.150 nan 0.000 0.444 159 Y N 0.455 120.707 120.300 -0.080 0.000 2.114 159 Y HA -0.151 4.348 4.550 -0.084 0.000 0.284 159 Y C 1.949 177.838 175.900 -0.018 0.000 1.143 159 Y CA 1.971 60.044 58.100 -0.046 0.000 1.135 159 Y CB -0.389 38.025 38.460 -0.077 0.000 0.980 159 Y HN 0.196 nan 8.280 nan 0.000 0.499 160 L N 0.067 121.222 121.223 -0.115 0.000 2.083 160 L HA -0.182 4.109 4.340 -0.082 0.000 0.209 160 L C 2.242 179.001 176.870 -0.185 0.000 1.083 160 L CA 1.791 56.547 54.840 -0.141 0.000 0.752 160 L CB -0.456 41.633 42.059 0.051 0.000 0.899 160 L HN 0.307 nan 8.230 nan 0.000 0.433 161 E N -0.717 119.272 120.200 -0.352 0.000 2.318 161 E HA -0.012 4.290 4.350 -0.082 0.000 0.193 161 E C 1.800 178.229 176.600 -0.286 0.000 0.998 161 E CA 0.584 56.617 56.400 -0.612 0.000 0.859 161 E CB 0.196 29.451 29.700 -0.741 0.000 0.812 161 E HN 0.523 nan 8.360 nan 0.000 0.492 162 G N 0.385 109.066 108.800 -0.198 0.000 2.534 162 G HA2 -0.084 3.827 3.960 -0.082 0.000 0.224 162 G HA3 -0.084 3.827 3.960 -0.082 0.000 0.224 162 G C 1.419 176.275 174.900 -0.073 0.000 1.822 162 G CA 0.402 45.438 45.100 -0.106 0.000 0.805 162 G HN 0.032 nan 8.290 nan 0.000 0.649 163 T N 0.590 115.106 114.554 -0.063 0.000 2.665 163 T HA -0.263 4.038 4.350 -0.082 0.000 0.268 163 T C 2.308 176.999 174.700 -0.015 0.000 1.035 163 T CA 1.659 63.789 62.100 0.050 0.000 1.151 163 T CB -0.708 68.225 68.868 0.108 0.000 0.862 163 T HN 0.367 nan 8.240 nan 0.000 0.438 164 c N 1.105 119.459 118.600 -0.410 0.000 2.413 164 c HA -0.084 4.437 4.570 -0.082 0.000 0.277 164 c C 2.791 176.868 174.090 -0.022 0.000 1.228 164 c CA 0.854 57.007 56.329 -0.294 0.000 1.731 164 c CB -1.258 40.966 42.510 -0.477 0.000 2.042 164 c HN 0.412 nan 8.230 nan 0.000 0.468 165 V N 0.750 120.652 119.914 -0.021 0.000 2.343 165 V HA -0.198 3.874 4.120 -0.082 0.000 0.247 165 V C 2.383 178.468 176.094 -0.014 0.000 1.051 165 V CA 2.440 64.755 62.300 0.026 0.000 1.036 165 V CB -0.870 31.007 31.823 0.089 0.000 0.654 165 V HN 0.606 nan 8.190 nan 0.000 0.451 166 E N -1.005 119.187 120.200 -0.013 0.000 2.058 166 E HA -0.264 4.037 4.350 -0.082 0.000 0.194 166 E C 2.025 178.490 176.600 -0.224 0.000 0.997 166 E CA 2.003 58.347 56.400 -0.092 0.000 0.801 166 E CB -0.236 29.422 29.700 -0.071 0.000 0.746 166 E HN 0.714 nan 8.360 nan 0.000 0.450 167 W N 0.489 121.651 121.300 -0.230 0.000 2.453 167 W HA -0.027 4.583 4.660 -0.083 0.000 0.289 167 W C 2.097 178.180 176.519 -0.727 0.000 1.215 167 W CA 0.083 57.141 57.345 -0.477 0.000 1.297 167 W CB -0.500 28.744 29.460 -0.359 0.000 1.113 167 W HN 0.107 nan 8.180 nan 0.000 0.551 168 L N 1.470 122.586 121.223 -0.179 0.000 1.990 168 L HA -0.228 4.063 4.340 -0.082 0.000 0.213 168 L C 2.300 178.959 176.870 -0.351 0.000 1.072 168 L CA 2.006 56.737 54.840 -0.181 0.000 0.755 168 L CB -0.970 41.038 42.059 -0.085 0.000 0.889 168 L HN -0.030 nan 8.230 nan 0.000 0.432 169 R N -0.808 119.501 120.500 -0.319 0.000 2.091 169 R HA -0.203 4.088 4.340 -0.082 0.000 0.238 169 R C 2.451 178.580 176.300 -0.285 0.000 1.136 169 R CA 1.701 57.610 56.100 -0.319 0.000 0.959 169 R CB -0.632 29.641 30.300 -0.045 0.000 0.856 169 R HN 0.444 nan 8.270 nan 0.000 0.437 170 R N 0.392 120.688 120.500 -0.340 0.000 2.073 170 R HA -0.179 4.112 4.340 -0.082 0.000 0.234 170 R C 1.901 178.065 176.300 -0.228 0.000 1.134 170 R CA 1.638 57.534 56.100 -0.340 0.000 0.952 170 R CB -0.237 29.717 30.300 -0.576 0.000 0.850 170 R HN 0.200 nan 8.270 nan 0.000 0.433 171 Y N 0.987 121.152 120.300 -0.224 0.000 2.181 171 Y HA -0.161 4.348 4.550 -0.068 0.000 0.288 171 Y C 2.235 177.746 175.900 -0.647 0.000 1.146 171 Y CA 0.834 58.711 58.100 -0.372 0.000 1.164 171 Y CB -0.720 37.503 38.460 -0.394 0.000 0.982 171 Y HN 0.057 nan 8.280 nan 0.000 0.515 172 L N -0.271 120.667 121.223 -0.475 0.000 2.083 172 L HA -0.212 4.079 4.340 -0.082 0.000 0.209 172 L C 2.516 179.185 176.870 -0.335 0.000 1.083 172 L CA 1.608 56.087 54.840 -0.603 0.000 0.752 172 L CB -0.389 41.043 42.059 -1.044 0.000 0.899 172 L HN 0.265 nan 8.230 nan 0.000 0.433 173 E N 0.093 120.187 120.200 -0.178 0.000 2.046 173 E HA -0.183 4.118 4.350 -0.082 0.000 0.190 173 E C 1.873 178.430 176.600 -0.072 0.000 0.982 173 E CA 0.921 57.307 56.400 -0.024 0.000 0.800 173 E CB 0.171 29.889 29.700 0.031 0.000 0.756 173 E HN 0.427 nan 8.360 nan 0.000 0.449 174 N N -0.046 118.602 118.700 -0.088 0.000 2.223 174 N HA -0.095 4.596 4.740 -0.082 0.000 0.185 174 N C 1.370 176.843 175.510 -0.063 0.000 1.016 174 N CA 1.318 54.359 53.050 -0.014 0.000 0.863 174 N CB -0.304 38.244 38.487 0.102 0.000 0.983 174 N HN 0.189 nan 8.380 nan 0.000 0.429 175 G N 0.732 109.303 108.800 -0.382 0.000 3.523 175 G HA2 -0.010 3.902 3.960 -0.082 0.000 0.270 175 G HA3 -0.010 3.902 3.960 -0.082 0.000 0.270 175 G C 1.219 175.896 174.900 -0.372 0.000 1.134 175 G CA -0.151 44.567 45.100 -0.636 0.000 0.825 175 G HN 0.391 nan 8.290 nan 0.000 0.534 176 K N 0.601 120.884 120.400 -0.194 0.000 2.127 176 K HA -0.160 4.112 4.320 -0.082 0.000 0.208 176 K C 1.550 178.123 176.600 -0.044 0.000 1.047 176 K CA 1.461 57.693 56.287 -0.091 0.000 0.927 176 K CB -0.113 32.380 32.500 -0.012 0.000 0.716 176 K HN 0.136 nan 8.250 nan 0.000 0.450 177 E N 0.605 120.791 120.200 -0.023 0.000 2.153 177 E HA -0.141 4.161 4.350 -0.082 0.000 0.194 177 E C 2.080 178.685 176.600 0.008 0.000 0.988 177 E CA 2.029 58.435 56.400 0.011 0.000 0.811 177 E CB -0.095 29.624 29.700 0.031 0.000 0.746 177 E HN 0.796 nan 8.360 nan 0.000 0.466 178 T N -2.112 112.433 114.554 -0.015 0.000 3.056 178 T HA 0.167 4.468 4.350 -0.082 0.000 0.243 178 T C 2.197 176.851 174.700 -0.077 0.000 0.995 178 T CA -0.253 61.825 62.100 -0.036 0.000 1.091 178 T CB -0.481 68.392 68.868 0.008 0.000 0.990 178 T HN -0.020 nan 8.240 nan 0.000 0.464 179 L N 0.798 121.950 121.223 -0.119 0.000 2.131 179 L HA 0.011 4.302 4.340 -0.082 0.000 0.210 179 L C 2.546 179.451 176.870 0.058 0.000 1.092 179 L CA 1.407 56.192 54.840 -0.092 0.000 0.759 179 L CB -0.498 41.346 42.059 -0.359 0.000 0.903 179 L HN 0.369 nan 8.230 nan 0.000 0.435 180 Q N -0.783 119.043 119.800 0.044 0.000 2.247 180 Q HA 0.108 4.399 4.340 -0.082 0.000 0.204 180 Q C 0.398 176.495 176.000 0.163 0.000 0.872 180 Q CA -0.144 55.749 55.803 0.150 0.000 0.951 180 Q CB 0.672 29.490 28.738 0.134 0.000 1.099 180 Q HN 0.267 nan 8.270 nan 0.000 0.501 181 R N 1.500 122.083 120.500 0.138 0.000 2.368 181 R HA 0.234 4.525 4.340 -0.082 0.000 0.302 181 R C -0.552 175.887 176.300 0.232 0.000 1.002 181 R CA -0.020 56.165 56.100 0.142 0.000 0.929 181 R CB 0.990 31.340 30.300 0.082 0.000 1.073 181 R HN -0.024 nan 8.270 nan 0.000 0.464 182 T N 0.085 114.781 114.554 0.237 0.000 2.829 182 T HA 0.347 4.648 4.350 -0.082 0.000 0.282 182 T C -0.691 174.189 174.700 0.300 0.000 0.990 182 T CA -1.014 61.280 62.100 0.323 0.000 1.028 182 T CB 1.585 70.611 68.868 0.263 0.000 0.951 182 T HN 0.378 nan 8.240 nan 0.000 0.460 183 D N 2.085 122.718 120.400 0.389 0.000 2.414 183 D HA 0.539 5.130 4.640 -0.082 0.000 0.232 183 D C 0.072 176.530 176.300 0.263 0.000 1.070 183 D CA -0.252 53.920 54.000 0.288 0.000 0.839 183 D CB 1.330 42.294 40.800 0.274 0.000 1.079 183 D HN 0.905 nan 8.370 nan 0.000 0.521 184 A N 3.888 126.817 122.820 0.183 0.000 2.462 184 A HA 0.434 4.705 4.320 -0.082 0.000 0.243 184 A C -2.076 175.533 177.584 0.041 0.000 1.076 184 A CA -0.924 51.171 52.037 0.097 0.000 0.773 184 A CB -0.127 18.939 19.000 0.110 0.000 1.010 184 A HN 0.322 nan 8.150 nan 0.000 0.493 185 P HA 0.128 nan 4.420 nan 0.000 0.268 185 P C -0.882 176.481 177.300 0.105 0.000 1.205 185 P CA 0.121 63.257 63.100 0.061 0.000 0.771 185 P CB 0.412 32.028 31.700 -0.140 0.000 0.858 186 K N 1.748 122.251 120.400 0.172 0.000 2.262 186 K HA 0.331 4.603 4.320 -0.082 0.000 0.282 186 K C 0.463 177.189 176.600 0.210 0.000 1.066 186 K CA -0.313 56.068 56.287 0.157 0.000 0.901 186 K CB 0.411 32.997 32.500 0.143 0.000 1.089 186 K HN 0.479 nan 8.250 nan 0.000 0.476 187 T N 0.640 115.300 114.554 0.176 0.000 2.855 187 T HA 0.444 4.745 4.350 -0.082 0.000 0.281 187 T C -0.379 174.478 174.700 0.262 0.000 1.007 187 T CA -0.882 61.333 62.100 0.192 0.000 1.009 187 T CB 1.237 70.157 68.868 0.088 0.000 0.983 187 T HN 0.747 nan 8.240 nan 0.000 0.455 188 H N 1.452 120.635 119.070 0.187 0.000 2.960 188 H HA 0.627 5.134 4.556 -0.083 0.000 0.323 188 H C -1.886 173.621 175.328 0.297 0.000 1.326 188 H CA -1.410 54.745 56.048 0.178 0.000 1.124 188 H CB 1.845 31.671 29.762 0.106 0.000 1.853 188 H HN 0.750 nan 8.280 nan 0.000 0.536 189 M N 2.199 121.988 119.600 0.316 0.000 2.395 189 M HA 0.359 4.790 4.480 -0.082 0.000 0.307 189 M C -1.080 175.527 176.300 0.511 0.000 1.091 189 M CA -0.475 55.050 55.300 0.376 0.000 0.919 189 M CB 2.171 35.039 32.600 0.447 0.000 1.662 189 M HN 0.923 nan 8.290 nan 0.000 0.440 190 T N -0.211 114.570 114.554 0.380 0.000 2.940 190 T HA 0.528 4.829 4.350 -0.082 0.000 0.288 190 T C -0.974 173.646 174.700 -0.133 0.000 1.033 190 T CA -0.651 61.587 62.100 0.230 0.000 1.033 190 T CB 1.643 70.625 68.868 0.189 0.000 1.079 190 T HN 0.770 nan 8.240 nan 0.000 0.496 191 H N 0.801 119.527 119.070 -0.574 0.000 2.600 191 H HA 0.412 4.919 4.556 -0.082 0.000 0.357 191 H C -1.279 173.618 175.328 -0.717 0.000 1.106 191 H CA -0.507 55.037 56.048 -0.839 0.000 1.193 191 H CB 1.522 30.367 29.762 -1.529 0.000 1.594 191 H HN 0.741 nan 8.280 nan 0.000 0.526 192 H N 1.910 120.569 119.070 -0.686 0.000 2.806 192 H HA 0.398 4.905 4.556 -0.082 0.000 0.367 192 H C -0.905 174.116 175.328 -0.512 0.000 1.136 192 H CA -0.528 55.278 56.048 -0.403 0.000 1.178 192 H CB 2.117 31.719 29.762 -0.268 0.000 1.718 192 H HN 0.710 nan 8.280 nan 0.000 0.540 193 A N 2.471 125.215 122.820 -0.126 0.000 2.249 193 A HA 0.357 4.629 4.320 -0.082 0.000 0.314 193 A C 1.241 178.759 177.584 -0.111 0.000 1.290 193 A CA -0.360 51.601 52.037 -0.126 0.000 0.893 193 A CB 0.481 19.474 19.000 -0.012 0.000 1.165 193 A HN 0.563 nan 8.150 nan 0.000 0.530 194 V N 1.977 121.792 119.914 -0.165 0.000 2.535 194 V HA 0.182 4.253 4.120 -0.082 0.000 0.246 194 V C 0.767 176.776 176.094 -0.142 0.000 1.045 194 V CA 2.210 64.418 62.300 -0.152 0.000 1.058 194 V CB -0.516 31.201 31.823 -0.177 0.000 0.689 194 V HN 1.340 nan 8.190 nan 0.000 0.461 195 S N -0.258 115.329 115.700 -0.188 0.000 2.843 195 S HA 0.269 4.690 4.470 -0.082 0.000 0.301 195 S C 0.640 175.170 174.600 -0.117 0.000 1.206 195 S CA 0.069 58.176 58.200 -0.155 0.000 0.875 195 S CB 0.822 63.886 63.200 -0.226 0.000 1.248 195 S HN 0.545 nan 8.310 nan 0.000 0.555 196 D N 0.155 120.547 120.400 -0.014 0.000 2.310 196 D HA -0.170 4.421 4.640 -0.082 0.000 0.212 196 D C 1.086 177.429 176.300 0.072 0.000 0.965 196 D CA 1.833 55.862 54.000 0.048 0.000 0.879 196 D CB -0.535 40.321 40.800 0.094 0.000 0.921 196 D HN 0.910 nan 8.370 nan 0.000 0.510 197 H N -1.890 117.171 119.070 -0.014 0.000 3.241 197 H HA 0.414 4.921 4.556 -0.081 0.000 0.260 197 H C 0.080 175.387 175.328 -0.034 0.000 1.084 197 H CA -0.650 55.388 56.048 -0.016 0.000 1.203 197 H CB 0.318 30.072 29.762 -0.014 0.000 1.524 197 H HN 0.069 nan 8.280 nan 0.000 0.521 198 E N 1.163 121.121 120.200 -0.404 0.000 2.222 198 E HA 0.678 4.979 4.350 -0.082 0.000 0.267 198 E C -1.400 175.042 176.600 -0.263 0.000 0.884 198 E CA -1.286 54.920 56.400 -0.324 0.000 0.764 198 E CB 1.852 31.294 29.700 -0.430 0.000 1.169 198 E HN 0.417 nan 8.360 nan 0.000 0.413 199 A N 2.810 125.467 122.820 -0.272 0.000 2.435 199 A HA 0.624 4.896 4.320 -0.082 0.000 0.304 199 A C -0.859 176.461 177.584 -0.442 0.000 1.064 199 A CA -0.650 51.155 52.037 -0.386 0.000 0.727 199 A CB 2.082 20.859 19.000 -0.371 0.000 1.284 199 A HN 0.527 nan 8.150 nan 0.000 0.415 200 T N 2.415 116.669 114.554 -0.498 0.000 2.758 200 T HA 0.542 4.843 4.350 -0.082 0.000 0.285 200 T C -0.433 173.975 174.700 -0.486 0.000 0.981 200 T CA -0.049 61.801 62.100 -0.417 0.000 0.965 200 T CB 0.301 69.009 68.868 -0.268 0.000 0.927 200 T HN 0.433 nan 8.240 nan 0.000 0.448 201 L N 3.570 124.514 121.223 -0.465 0.000 2.295 201 L HA 0.628 4.919 4.340 -0.082 0.000 0.285 201 L C 0.368 177.194 176.870 -0.073 0.000 1.035 201 L CA -0.795 53.852 54.840 -0.322 0.000 0.806 201 L CB 1.449 43.270 42.059 -0.398 0.000 1.214 201 L HN 0.395 nan 8.230 nan 0.000 0.426 202 R N 2.595 123.145 120.500 0.083 0.000 2.513 202 R HA 0.435 4.726 4.340 -0.082 0.000 0.301 202 R C -1.428 174.993 176.300 0.202 0.000 0.968 202 R CA -0.465 55.692 56.100 0.095 0.000 0.872 202 R CB 1.713 31.884 30.300 -0.213 0.000 1.177 202 R HN 0.713 nan 8.270 nan 0.000 0.444 203 c N 6.529 125.250 118.600 0.202 0.000 2.255 203 c HA 0.557 5.078 4.570 -0.082 0.000 0.326 203 c C -0.954 173.104 174.090 -0.053 0.000 1.258 203 c CA -0.634 55.719 56.329 0.040 0.000 1.676 203 c CB -0.601 41.757 42.510 -0.253 0.000 2.314 203 c HN 0.882 nan 8.230 nan 0.000 0.509 204 W N 4.383 125.622 121.300 -0.101 0.000 2.469 204 W HA 0.616 5.224 4.660 -0.086 0.000 0.320 204 W C 0.029 176.566 176.519 0.031 0.000 1.086 204 W CA -0.341 56.978 57.345 -0.043 0.000 1.211 204 W CB 1.464 30.725 29.460 -0.332 0.000 1.298 204 W HN 0.913 nan 8.180 nan 0.000 0.525 205 A N 4.571 127.626 122.820 0.392 0.000 2.335 205 A HA 0.882 5.153 4.320 -0.082 0.000 0.304 205 A C -1.387 176.552 177.584 0.591 0.000 1.118 205 A CA -0.567 51.686 52.037 0.359 0.000 0.757 205 A CB 0.594 19.665 19.000 0.119 0.000 1.188 205 A HN 0.683 nan 8.150 nan 0.000 0.460 206 L N 1.025 122.548 121.223 0.500 0.000 2.350 206 L HA 0.579 4.870 4.340 -0.082 0.000 0.260 206 L C 0.632 177.672 176.870 0.284 0.000 1.015 206 L CA -0.866 54.201 54.840 0.379 0.000 0.821 206 L CB 2.106 44.343 42.059 0.295 0.000 1.370 206 L HN 0.866 nan 8.230 nan 0.000 0.416 207 S N 0.390 116.150 115.700 0.100 0.000 3.587 207 S HA -0.212 4.209 4.470 -0.082 0.000 0.337 207 S C -0.317 174.360 174.600 0.128 0.000 1.119 207 S CA 0.988 59.224 58.200 0.060 0.000 0.976 207 S CB -2.046 61.204 63.200 0.084 0.000 0.922 207 S HN 0.557 nan 8.310 nan 0.000 0.503 208 F N -0.828 119.196 119.950 0.122 0.000 2.440 208 F HA 0.866 5.350 4.527 -0.071 0.000 0.328 208 F C -0.379 175.629 175.800 0.346 0.000 1.070 208 F CA -1.546 56.501 58.000 0.077 0.000 1.011 208 F CB 0.743 39.592 39.000 -0.252 0.000 1.226 208 F HN 0.089 nan 8.300 nan 0.000 0.491 209 Y N 2.789 123.376 120.300 0.477 0.000 2.436 209 Y HA 0.451 4.947 4.550 -0.092 0.000 0.327 209 Y C -2.899 173.318 175.900 0.528 0.000 1.138 209 Y CA -2.277 56.125 58.100 0.504 0.000 1.042 209 Y CB 2.279 40.942 38.460 0.340 0.000 1.302 209 Y HN 0.535 nan 8.280 nan 0.000 0.439 210 P HA 0.194 nan 4.420 nan 0.000 0.286 210 P C -0.085 177.183 177.300 -0.053 0.000 1.293 210 P CA 0.421 63.148 63.100 -0.621 0.000 0.770 210 P CB 0.931 32.313 31.700 -0.530 0.000 1.206 211 A N -0.921 121.637 122.820 -0.436 0.000 2.015 211 A HA -0.105 4.166 4.320 -0.082 0.000 0.219 211 A C 1.145 178.716 177.584 -0.023 0.000 1.163 211 A CA 1.038 52.775 52.037 -0.500 0.000 0.646 211 A CB -1.100 17.152 19.000 -1.248 0.000 0.806 211 A HN 0.582 nan 8.150 nan 0.000 0.448 212 E N -0.144 119.993 120.200 -0.105 0.000 2.417 212 E HA 0.413 4.714 4.350 -0.082 0.000 0.261 212 E C -0.572 176.009 176.600 -0.032 0.000 1.000 212 E CA 0.440 56.785 56.400 -0.091 0.000 0.919 212 E CB 0.074 29.684 29.700 -0.150 0.000 0.955 212 E HN 0.412 nan 8.360 nan 0.000 0.455 213 I N 2.698 123.229 120.570 -0.065 0.000 2.908 213 I HA 0.345 4.466 4.170 -0.082 0.000 0.300 213 I C -1.386 174.661 176.117 -0.117 0.000 1.385 213 I CA -0.354 60.872 61.300 -0.124 0.000 1.004 213 I CB 2.275 40.035 38.000 -0.401 0.000 1.309 213 I HN 0.451 nan 8.210 nan 0.000 0.449 214 T N 6.664 121.150 114.554 -0.114 0.000 2.848 214 T HA 0.627 4.928 4.350 -0.082 0.000 0.285 214 T C -0.906 173.734 174.700 -0.100 0.000 0.995 214 T CA -0.454 61.592 62.100 -0.091 0.000 0.970 214 T CB 1.335 70.164 68.868 -0.066 0.000 0.976 214 T HN 0.296 nan 8.240 nan 0.000 0.441 215 L N 3.617 124.781 121.223 -0.097 0.000 2.381 215 L HA 0.760 5.051 4.340 -0.082 0.000 0.274 215 L C 0.112 176.925 176.870 -0.095 0.000 0.988 215 L CA -0.835 53.933 54.840 -0.120 0.000 0.824 215 L CB 2.150 44.128 42.059 -0.135 0.000 1.263 215 L HN 0.805 nan 8.230 nan 0.000 0.410 216 T N -2.507 111.983 114.554 -0.107 0.000 2.883 216 T HA 0.574 4.875 4.350 -0.082 0.000 0.301 216 T C -1.351 173.321 174.700 -0.046 0.000 1.158 216 T CA -0.776 61.311 62.100 -0.022 0.000 1.007 216 T CB 1.520 70.403 68.868 0.024 0.000 1.186 216 T HN 0.379 nan 8.240 nan 0.000 0.499 217 W N 0.778 122.165 121.300 0.144 0.000 2.551 217 W HA 0.618 5.229 4.660 -0.082 0.000 0.330 217 W C 0.236 176.870 176.519 0.191 0.000 1.063 217 W CA -0.587 56.878 57.345 0.201 0.000 1.222 217 W CB 1.770 31.338 29.460 0.179 0.000 1.349 217 W HN 0.635 nan 8.180 nan 0.000 0.536 218 Q N 2.484 122.607 119.800 0.539 0.000 2.377 218 Q HA 0.495 4.786 4.340 -0.082 0.000 0.271 218 Q C -0.551 175.589 176.000 0.233 0.000 1.077 218 Q CA -1.264 54.723 55.803 0.306 0.000 0.820 218 Q CB 2.675 31.544 28.738 0.218 0.000 1.347 218 Q HN 0.187 nan 8.270 nan 0.000 0.444 219 R N 2.008 122.522 120.500 0.022 0.000 2.393 219 R HA 0.126 4.417 4.340 -0.082 0.000 0.315 219 R C -1.053 175.151 176.300 -0.161 0.000 0.952 219 R CA -0.087 55.845 56.100 -0.279 0.000 0.842 219 R CB 0.665 30.739 30.300 -0.376 0.000 1.163 219 R HN 0.746 nan 8.270 nan 0.000 0.450 220 D N 3.272 123.576 120.400 -0.159 0.000 2.737 220 D HA -0.209 4.383 4.640 -0.082 0.000 0.233 220 D C 0.702 176.990 176.300 -0.020 0.000 1.155 220 D CA 1.844 55.803 54.000 -0.069 0.000 0.667 220 D CB -0.860 39.896 40.800 -0.074 0.000 1.060 220 D HN 1.050 nan 8.370 nan 0.000 0.427 221 G N -0.996 107.811 108.800 0.013 0.000 2.143 221 G HA2 -0.296 3.615 3.960 -0.082 0.000 0.249 221 G HA3 -0.296 3.615 3.960 -0.082 0.000 0.249 221 G C -0.061 174.835 174.900 -0.008 0.000 0.981 221 G CA 0.380 45.493 45.100 0.022 0.000 0.665 221 G HN 0.381 nan 8.290 nan 0.000 0.528 222 E N 0.886 121.082 120.200 -0.007 0.000 2.238 222 E HA 0.359 4.660 4.350 -0.082 0.000 0.267 222 E C -0.657 175.950 176.600 0.012 0.000 0.887 222 E CA -0.849 55.545 56.400 -0.011 0.000 0.769 222 E CB 1.201 30.894 29.700 -0.010 0.000 1.187 222 E HN 0.215 nan 8.360 nan 0.000 0.416 223 D N 1.857 122.260 120.400 0.005 0.000 2.525 223 D HA -0.044 4.547 4.640 -0.082 0.000 0.235 223 D C 0.135 176.481 176.300 0.075 0.000 1.137 223 D CA 0.803 54.826 54.000 0.039 0.000 0.868 223 D CB 0.526 41.335 40.800 0.015 0.000 1.180 223 D HN 0.227 nan 8.370 nan 0.000 0.465 224 Q N 0.790 120.674 119.800 0.139 0.000 2.339 224 Q HA 0.314 4.605 4.340 -0.082 0.000 0.268 224 Q C 0.070 176.166 176.000 0.159 0.000 1.027 224 Q CA -0.496 55.399 55.803 0.153 0.000 0.759 224 Q CB 1.177 30.049 28.738 0.222 0.000 1.244 224 Q HN 0.399 nan 8.270 nan 0.000 0.464 225 T N 0.096 114.712 114.554 0.102 0.000 3.018 225 T HA 0.170 4.471 4.350 -0.082 0.000 0.246 225 T C 0.508 175.245 174.700 0.062 0.000 1.026 225 T CA -0.020 62.132 62.100 0.086 0.000 1.081 225 T CB 0.085 68.987 68.868 0.056 0.000 0.970 225 T HN 0.549 nan 8.240 nan 0.000 0.475 226 Q N 1.796 121.625 119.800 0.049 0.000 2.361 226 Q HA 0.060 4.351 4.340 -0.082 0.000 0.276 226 Q C -0.258 175.750 176.000 0.013 0.000 1.022 226 Q CA 0.424 56.244 55.803 0.029 0.000 0.898 226 Q CB 0.211 28.965 28.738 0.027 0.000 1.246 226 Q HN 0.371 nan 8.270 nan 0.000 0.410 227 D N 0.612 121.007 120.400 -0.008 0.000 2.945 227 D HA -0.146 4.445 4.640 -0.082 0.000 0.225 227 D C -0.212 176.050 176.300 -0.064 0.000 1.158 227 D CA 1.520 55.494 54.000 -0.043 0.000 0.805 227 D CB -1.414 39.346 40.800 -0.066 0.000 1.098 227 D HN 0.706 nan 8.370 nan 0.000 0.426 228 T N -2.553 111.994 114.554 -0.012 0.000 2.940 228 T HA 0.636 4.937 4.350 -0.082 0.000 0.288 228 T C -0.364 174.370 174.700 0.055 0.000 1.033 228 T CA -0.762 61.352 62.100 0.023 0.000 1.033 228 T CB 3.468 72.404 68.868 0.113 0.000 1.079 228 T HN 0.094 nan 8.240 nan 0.000 0.496 229 E N 0.986 121.253 120.200 0.112 0.000 2.260 229 E HA 0.493 4.794 4.350 -0.082 0.000 0.266 229 E C -2.044 174.605 176.600 0.083 0.000 0.887 229 E CA -0.872 55.588 56.400 0.100 0.000 0.777 229 E CB 1.897 31.691 29.700 0.157 0.000 1.205 229 E HN 0.605 nan 8.360 nan 0.000 0.414 230 L N 6.105 127.288 121.223 -0.066 0.000 2.343 230 L HA 0.379 4.670 4.340 -0.082 0.000 0.278 230 L C -0.850 175.801 176.870 -0.364 0.000 0.996 230 L CA -0.724 54.011 54.840 -0.175 0.000 0.831 230 L CB 1.418 43.432 42.059 -0.074 0.000 1.232 230 L HN 0.345 nan 8.230 nan 0.000 0.413 231 V N 1.680 121.168 119.914 -0.711 0.000 3.003 231 V HA 0.432 4.503 4.120 -0.082 0.000 0.305 231 V C 0.413 176.276 176.094 -0.385 0.000 1.078 231 V CA -0.750 61.143 62.300 -0.678 0.000 1.083 231 V CB 1.059 32.228 31.823 -1.090 0.000 1.039 231 V HN 0.938 nan 8.190 nan 0.000 0.481 232 E N 1.700 121.744 120.200 -0.260 0.000 2.413 232 E HA 0.084 4.385 4.350 -0.082 0.000 0.263 232 E C -0.112 176.421 176.600 -0.112 0.000 1.015 232 E CA -0.333 55.977 56.400 -0.150 0.000 0.916 232 E CB 0.574 30.211 29.700 -0.105 0.000 0.947 232 E HN 0.880 nan 8.360 nan 0.000 0.440 233 T N 5.321 119.850 114.554 -0.043 0.000 2.908 233 T HA 0.059 4.360 4.350 -0.082 0.000 0.301 233 T C 0.096 174.846 174.700 0.083 0.000 1.019 233 T CA 0.181 62.315 62.100 0.058 0.000 1.152 233 T CB 0.091 69.008 68.868 0.082 0.000 0.966 233 T HN 0.455 nan 8.240 nan 0.000 0.540 234 R N 3.305 123.890 120.500 0.141 0.000 2.750 234 R HA 0.561 4.852 4.340 -0.082 0.000 0.281 234 R C -3.264 173.146 176.300 0.183 0.000 0.972 234 R CA -2.510 53.673 56.100 0.139 0.000 0.912 234 R CB 1.448 31.792 30.300 0.074 0.000 1.187 234 R HN 0.267 nan 8.270 nan 0.000 0.464 235 P HA 0.081 nan 4.420 nan 0.000 0.276 235 P C 0.049 177.260 177.300 -0.149 0.000 1.230 235 P CA -0.097 62.910 63.100 -0.154 0.000 0.776 235 P CB 1.596 33.234 31.700 -0.103 0.000 0.888 236 A N 3.333 126.005 122.820 -0.248 0.000 2.014 236 A HA 0.230 4.502 4.320 -0.082 0.000 0.218 236 A C 1.707 179.222 177.584 -0.114 0.000 1.163 236 A CA 1.623 53.579 52.037 -0.135 0.000 0.652 236 A CB -1.265 17.649 19.000 -0.144 0.000 0.808 236 A HN 0.695 nan 8.150 nan 0.000 0.449 237 G N -0.304 108.400 108.800 -0.160 0.000 2.218 237 G HA2 -0.237 3.674 3.960 -0.082 0.000 0.216 237 G HA3 -0.237 3.674 3.960 -0.082 0.000 0.216 237 G C 0.300 175.136 174.900 -0.107 0.000 0.994 237 G CA 0.768 45.802 45.100 -0.110 0.000 0.637 237 G HN 0.832 nan 8.290 nan 0.000 0.505 238 D N -0.107 120.217 120.400 -0.126 0.000 2.462 238 D HA 0.451 5.042 4.640 -0.082 0.000 0.221 238 D C 1.658 177.890 176.300 -0.113 0.000 1.173 238 D CA 0.471 54.413 54.000 -0.098 0.000 0.831 238 D CB -0.239 40.518 40.800 -0.073 0.000 1.001 238 D HN 1.554 nan 8.370 nan 0.000 0.499 239 G N 0.119 108.817 108.800 -0.169 0.000 2.213 239 G HA2 -0.274 3.637 3.960 -0.082 0.000 0.236 239 G HA3 -0.274 3.637 3.960 -0.082 0.000 0.236 239 G C 0.573 175.340 174.900 -0.221 0.000 0.991 239 G CA 0.449 45.460 45.100 -0.148 0.000 0.629 239 G HN 0.801 nan 8.290 nan 0.000 0.517 240 T N -1.416 112.959 114.554 -0.298 0.000 2.884 240 T HA 0.798 5.099 4.350 -0.082 0.000 0.277 240 T C -0.077 174.157 174.700 -0.777 0.000 0.976 240 T CA -0.629 61.301 62.100 -0.283 0.000 0.956 240 T CB 1.956 70.761 68.868 -0.106 0.000 1.113 240 T HN 0.430 nan 8.240 nan 0.000 0.554 241 F N -0.425 119.262 119.950 -0.439 0.000 2.611 241 F HA 0.611 5.091 4.527 -0.078 0.000 0.324 241 F C 0.307 175.553 175.800 -0.922 0.000 1.061 241 F CA -1.009 56.595 58.000 -0.660 0.000 0.954 241 F CB 2.380 40.965 39.000 -0.693 0.000 1.301 241 F HN 0.567 nan 8.300 nan 0.000 0.482 242 Q N 1.010 120.682 119.800 -0.213 0.000 2.423 242 Q HA 0.656 4.948 4.340 -0.082 0.000 0.278 242 Q C -1.428 174.772 176.000 0.334 0.000 1.097 242 Q CA -1.299 54.587 55.803 0.137 0.000 0.809 242 Q CB 3.803 32.683 28.738 0.237 0.000 1.391 242 Q HN 0.529 nan 8.270 nan 0.000 0.428 243 K N 1.308 121.973 120.400 0.442 0.000 2.568 243 K HA 0.502 4.773 4.320 -0.082 0.000 0.273 243 K C -1.990 174.674 176.600 0.107 0.000 0.951 243 K CA -0.624 55.773 56.287 0.182 0.000 0.854 243 K CB 1.971 34.592 32.500 0.201 0.000 1.424 243 K HN 0.761 nan 8.250 nan 0.000 0.427 244 W N 1.433 122.613 121.300 -0.199 0.000 3.083 244 W HA 0.711 5.322 4.660 -0.082 0.000 0.333 244 W C -1.953 174.426 176.519 -0.233 0.000 1.217 244 W CA -0.973 56.134 57.345 -0.396 0.000 1.170 244 W CB 0.881 29.716 29.460 -1.041 0.000 1.437 244 W HN 0.312 nan 8.180 nan 0.000 0.557 245 V N 1.820 121.907 119.914 0.288 0.000 2.760 245 V HA 0.847 4.918 4.120 -0.082 0.000 0.309 245 V C -0.883 175.596 176.094 0.641 0.000 1.077 245 V CA -0.455 62.070 62.300 0.375 0.000 0.910 245 V CB 1.421 33.349 31.823 0.176 0.000 1.008 245 V HN 0.979 nan 8.190 nan 0.000 0.424 246 A N 4.806 127.986 122.820 0.599 0.000 2.413 246 A HA 0.946 5.217 4.320 -0.082 0.000 0.307 246 A C -1.258 176.324 177.584 -0.004 0.000 1.087 246 A CA -0.538 51.692 52.037 0.321 0.000 0.750 246 A CB 2.130 21.200 19.000 0.116 0.000 1.296 246 A HN 1.566 nan 8.150 nan 0.000 0.423 247 V N 1.867 121.498 119.914 -0.471 0.000 2.841 247 V HA 0.601 4.672 4.120 -0.082 0.000 0.310 247 V C -1.046 174.707 176.094 -0.569 0.000 1.090 247 V CA -0.490 61.415 62.300 -0.658 0.000 0.930 247 V CB 2.116 33.200 31.823 -1.232 0.000 1.014 247 V HN 0.825 nan 8.190 nan 0.000 0.425 248 V N 6.926 126.595 119.914 -0.409 0.000 2.465 248 V HA 0.641 4.712 4.120 -0.082 0.000 0.279 248 V C 0.047 175.891 176.094 -0.416 0.000 1.045 248 V CA 0.064 62.148 62.300 -0.360 0.000 0.938 248 V CB 1.327 33.017 31.823 -0.222 0.000 0.986 248 V HN 0.960 nan 8.190 nan 0.000 0.467 249 V N 3.352 123.003 119.914 -0.438 0.000 3.040 249 V HA 0.757 4.828 4.120 -0.082 0.000 0.312 249 V C -2.965 173.008 176.094 -0.203 0.000 1.115 249 V CA -2.940 59.107 62.300 -0.421 0.000 0.998 249 V CB 2.241 33.609 31.823 -0.758 0.000 1.042 249 V HN 0.642 nan 8.190 nan 0.000 0.433 250 P HA 0.274 nan 4.420 nan 0.000 0.271 250 P C -0.140 177.160 177.300 -0.001 0.000 1.220 250 P CA 0.298 63.396 63.100 -0.004 0.000 0.768 250 P CB 0.555 32.288 31.700 0.055 0.000 0.848 251 S N 2.544 118.246 115.700 0.002 0.000 2.575 251 S HA 0.283 4.704 4.470 -0.082 0.000 0.295 251 S C 1.606 176.241 174.600 0.059 0.000 1.267 251 S CA 1.128 59.346 58.200 0.031 0.000 1.074 251 S CB -0.602 62.620 63.200 0.036 0.000 0.829 251 S HN 0.915 nan 8.310 nan 0.000 0.497 252 G N 2.594 111.439 108.800 0.075 0.000 2.213 252 G HA2 -0.193 3.718 3.960 -0.082 0.000 0.226 252 G HA3 -0.193 3.718 3.960 -0.082 0.000 0.226 252 G C 0.475 175.439 174.900 0.106 0.000 0.992 252 G CA -0.176 44.975 45.100 0.085 0.000 0.632 252 G HN 0.580 nan 8.290 nan 0.000 0.511 253 Q N 0.122 119.995 119.800 0.121 0.000 2.198 253 Q HA 0.308 4.600 4.340 -0.082 0.000 0.209 253 Q C 1.720 177.881 176.000 0.269 0.000 0.848 253 Q CA 0.515 56.424 55.803 0.177 0.000 0.974 253 Q CB 0.522 29.378 28.738 0.198 0.000 1.115 253 Q HN 0.636 nan 8.270 nan 0.000 0.494 254 E N 1.367 121.692 120.200 0.210 0.000 2.147 254 E HA -0.251 4.050 4.350 -0.082 0.000 0.199 254 E C 1.757 178.578 176.600 0.368 0.000 1.005 254 E CA 1.355 57.903 56.400 0.246 0.000 0.810 254 E CB -0.054 29.780 29.700 0.224 0.000 0.736 254 E HN 0.396 nan 8.360 nan 0.000 0.460 255 Q N 0.579 120.551 119.800 0.287 0.000 2.234 255 Q HA -0.201 4.090 4.340 -0.082 0.000 0.206 255 Q C 1.640 177.755 176.000 0.193 0.000 0.980 255 Q CA 1.207 57.146 55.803 0.226 0.000 0.869 255 Q CB 0.050 28.879 28.738 0.151 0.000 0.912 255 Q HN 0.242 nan 8.270 nan 0.000 0.436 256 R N -0.959 119.645 120.500 0.174 0.000 2.235 256 R HA -0.034 4.257 4.340 -0.082 0.000 0.213 256 R C -0.100 176.121 176.300 -0.131 0.000 1.059 256 R CA 0.408 56.480 56.100 -0.047 0.000 0.997 256 R CB 0.144 30.290 30.300 -0.258 0.000 0.884 256 R HN 0.216 nan 8.270 nan 0.000 0.462 257 Y N 0.418 120.820 120.300 0.170 0.000 2.341 257 Y HA 0.226 4.727 4.550 -0.082 0.000 0.337 257 Y C 0.480 176.625 175.900 0.408 0.000 1.014 257 Y CA -0.777 57.482 58.100 0.265 0.000 1.111 257 Y CB 1.920 40.449 38.460 0.115 0.000 1.194 257 Y HN -0.124 nan 8.280 nan 0.000 0.462 258 T N -0.660 114.235 114.554 0.569 0.000 2.876 258 T HA 0.473 4.774 4.350 -0.082 0.000 0.289 258 T C -0.956 173.798 174.700 0.090 0.000 1.014 258 T CA -0.849 61.425 62.100 0.290 0.000 0.986 258 T CB 1.208 70.129 68.868 0.089 0.000 1.021 258 T HN 0.770 nan 8.240 nan 0.000 0.458 259 c N 3.176 121.522 118.600 -0.422 0.000 2.341 259 c HA 0.747 5.268 4.570 -0.082 0.000 0.338 259 c C -0.793 172.908 174.090 -0.648 0.000 1.257 259 c CA -0.216 55.639 56.329 -0.789 0.000 1.883 259 c CB -0.919 40.943 42.510 -1.080 0.000 2.334 259 c HN 1.049 nan 8.230 nan 0.000 0.524 260 H N 2.712 121.621 119.070 -0.269 0.000 2.547 260 H HA 0.593 5.100 4.556 -0.082 0.000 0.342 260 H C -0.647 174.591 175.328 -0.149 0.000 1.048 260 H CA -0.391 55.569 56.048 -0.146 0.000 1.204 260 H CB 1.608 31.319 29.762 -0.086 0.000 1.493 260 H HN 0.489 nan 8.280 nan 0.000 0.511 261 V N 3.678 123.572 119.914 -0.033 0.000 2.409 261 V HA 0.335 4.407 4.120 -0.082 0.000 0.291 261 V C -0.393 175.685 176.094 -0.027 0.000 1.020 261 V CA -0.825 61.437 62.300 -0.064 0.000 0.848 261 V CB 1.509 33.277 31.823 -0.090 0.000 0.990 261 V HN 0.742 nan 8.190 nan 0.000 0.430 262 Q N 3.770 123.548 119.800 -0.037 0.000 2.331 262 Q HA 0.628 4.919 4.340 -0.082 0.000 0.267 262 Q C -0.818 175.183 176.000 0.003 0.000 1.006 262 Q CA -0.380 55.413 55.803 -0.017 0.000 0.818 262 Q CB 2.038 30.758 28.738 -0.031 0.000 1.276 262 Q HN 0.834 nan 8.270 nan 0.000 0.450 263 H N 1.086 120.099 119.070 -0.095 0.000 3.079 263 H HA 0.063 4.569 4.556 -0.084 0.000 0.356 263 H C -0.117 175.186 175.328 -0.042 0.000 1.221 263 H CA -0.257 55.731 56.048 -0.101 0.000 1.185 263 H CB 1.705 31.384 29.762 -0.138 0.000 1.882 263 H HN 0.907 nan 8.280 nan 0.000 0.543 264 E N 1.550 121.439 120.200 -0.518 0.000 2.338 264 E HA -0.051 4.250 4.350 -0.082 0.000 0.197 264 E C 1.307 177.891 176.600 -0.026 0.000 1.007 264 E CA 0.930 57.187 56.400 -0.238 0.000 0.849 264 E CB 0.007 29.556 29.700 -0.253 0.000 0.774 264 E HN 0.649 nan 8.360 nan 0.000 0.506 265 G N 1.264 110.182 108.800 0.197 0.000 2.744 265 G HA2 0.100 4.011 3.960 -0.082 0.000 0.211 265 G HA3 0.100 4.011 3.960 -0.082 0.000 0.211 265 G C 0.516 175.530 174.900 0.191 0.000 1.143 265 G CA -0.133 45.142 45.100 0.290 0.000 0.788 265 G HN 0.059 nan 8.290 nan 0.000 0.534 266 L N 0.434 121.750 121.223 0.154 0.000 2.305 266 L HA 0.337 4.628 4.340 -0.082 0.000 0.284 266 L C -1.623 175.280 176.870 0.055 0.000 1.013 266 L CA -1.930 52.965 54.840 0.092 0.000 0.819 266 L CB 2.535 44.643 42.059 0.081 0.000 1.227 266 L HN -0.134 nan 8.230 nan 0.000 0.417 267 P HA -0.102 nan 4.420 nan 0.000 0.216 267 P C -0.632 176.681 177.300 0.022 0.000 1.153 267 P CA 1.097 64.215 63.100 0.029 0.000 0.844 267 P CB 0.145 31.862 31.700 0.029 0.000 0.787 268 K N -0.832 119.584 120.400 0.025 0.000 2.164 268 K HA 0.546 4.817 4.320 -0.082 0.000 0.258 268 K C -2.789 173.826 176.600 0.026 0.000 0.951 268 K CA -2.765 53.535 56.287 0.023 0.000 0.844 268 K CB -0.718 31.796 32.500 0.023 0.000 1.099 268 K HN -0.195 nan 8.250 nan 0.000 0.435 269 P HA -0.033 nan 4.420 nan 0.000 0.266 269 P C -1.026 176.294 177.300 0.034 0.000 1.195 269 P CA -0.475 62.643 63.100 0.031 0.000 0.768 269 P CB 0.321 32.046 31.700 0.041 0.000 0.838 270 L N 3.296 124.529 121.223 0.017 0.000 2.343 270 L HA 0.547 4.838 4.340 -0.082 0.000 0.275 270 L C -0.313 176.526 176.870 -0.051 0.000 1.056 270 L CA 0.393 55.229 54.840 -0.007 0.000 0.804 270 L CB 1.139 43.190 42.059 -0.013 0.000 1.203 270 L HN 0.281 nan 8.230 nan 0.000 0.440 271 T N 5.239 119.743 114.554 -0.083 0.000 2.841 271 T HA 0.744 5.045 4.350 -0.082 0.000 0.283 271 T C -0.881 173.726 174.700 -0.154 0.000 1.000 271 T CA -0.295 61.676 62.100 -0.215 0.000 0.977 271 T CB 1.285 70.051 68.868 -0.170 0.000 0.979 271 T HN 0.372 nan 8.240 nan 0.000 0.446 272 L N 2.648 123.752 121.223 -0.199 0.000 2.354 272 L HA 0.756 5.047 4.340 -0.082 0.000 0.264 272 L C 0.022 176.890 176.870 -0.003 0.000 1.008 272 L CA -0.794 54.003 54.840 -0.072 0.000 0.819 272 L CB 1.973 44.005 42.059 -0.046 0.000 1.339 272 L HN 0.493 nan 8.230 nan 0.000 0.420 273 R N -0.063 120.493 120.500 0.093 0.000 2.774 273 R HA 0.394 4.686 4.340 -0.082 0.000 0.272 273 R C -1.348 175.111 176.300 0.264 0.000 1.000 273 R CA -0.728 55.490 56.100 0.196 0.000 0.906 273 R CB 2.242 32.621 30.300 0.131 0.000 1.227 273 R HN 0.623 nan 8.270 nan 0.000 0.468 274 W N 0.000 121.395 121.300 0.158 0.000 2.388 274 W HA 0.000 4.610 4.660 -0.083 0.000 0.303 274 W CA 0.000 57.418 57.345 0.122 0.000 1.226 274 W CB 0.000 29.546 29.460 0.143 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535