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 2b61_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVQNVVLFDT QPLTLXLGGK LSYINVAYQT YGTLNDEKNN AVLICHALTG DATA SEQUENCE DAEPYFDDGR DGWWQNFXGA GLALDTDRYF FISSNVLGGC KGTTGPSSIN DATA SEQUENCE PQTGKPYGSQ FPNIVVQDIV KVQKALLEHL GISHLKAIIG GSFGGXQANQ DATA SEQUENCE WAIDYPDFXD NIVNLCSSIY FSAEAIGFNH VXRQAVINDP NFNGGDYYEG DATA SEQUENCE TPPDQGLSIA RXLGXLTYRT DLQLAKAFGR ATKSDGSFWG DYFQVESYLS DATA SEQUENCE YQGKKFLERF DANSYLHLLR ALDXYDPSLG YENVKEALSR IKARYTLVSV DATA SEQUENCE TTDQLFKPID LYKSKQLLEQ SGVDLHFYEF PSDYGHDAFL VDYDQFEKRI DATA SEQUENCE RDGLAGN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.243 58.200 0.072 0.000 1.107 2 S CB 0.000 63.230 63.200 0.050 0.000 0.593 3 V N 2.407 122.325 119.914 0.008 0.000 2.763 3 V HA 0.272 4.394 4.120 0.003 0.000 0.306 3 V C 0.309 176.309 176.094 -0.156 0.000 1.059 3 V CA 0.792 63.052 62.300 -0.067 0.000 1.138 3 V CB 1.141 32.962 31.823 -0.003 0.000 0.940 3 V HN 0.853 nan 8.190 nan 0.000 0.489 4 Q N 4.831 124.413 119.800 -0.363 0.000 2.221 4 Q HA 0.513 4.855 4.340 0.003 0.000 0.242 4 Q C -0.857 174.912 176.000 -0.385 0.000 0.940 4 Q CA -0.599 54.911 55.803 -0.489 0.000 0.896 4 Q CB 1.217 29.388 28.738 -0.945 0.000 1.226 4 Q HN 0.771 nan 8.270 nan 0.000 0.463 5 N N 0.185 118.822 118.700 -0.105 0.000 2.264 5 N HA 0.531 5.273 4.740 0.003 0.000 0.288 5 N C -1.874 173.760 175.510 0.207 0.000 1.094 5 N CA -0.340 52.772 53.050 0.104 0.000 0.817 5 N CB 2.616 41.140 38.487 0.061 0.000 1.604 5 N HN 0.272 nan 8.380 nan 0.000 0.473 6 V N 1.379 121.419 119.914 0.209 0.000 2.808 6 V HA 0.398 4.520 4.120 0.003 0.000 0.308 6 V C -1.153 174.954 176.094 0.021 0.000 1.099 6 V CA -0.558 61.769 62.300 0.046 0.000 0.920 6 V CB 2.069 33.784 31.823 -0.180 0.000 1.014 6 V HN 0.352 nan 8.190 nan 0.000 0.425 7 V N 7.885 127.804 119.914 0.008 0.000 2.432 7 V HA 0.501 4.623 4.120 0.003 0.000 0.275 7 V C 0.154 176.255 176.094 0.011 0.000 1.043 7 V CA -0.094 62.244 62.300 0.063 0.000 0.925 7 V CB 1.000 32.893 31.823 0.116 0.000 0.985 7 V HN 0.718 nan 8.190 nan 0.000 0.466 8 L N 3.810 125.063 121.223 0.051 0.000 2.256 8 L HA 0.648 4.990 4.340 0.003 0.000 0.261 8 L C -0.171 176.734 176.870 0.058 0.000 1.022 8 L CA -1.041 53.764 54.840 -0.058 0.000 0.828 8 L CB 1.198 43.178 42.059 -0.130 0.000 1.374 8 L HN 0.539 nan 8.230 nan 0.000 0.436 9 F N 0.484 120.397 119.950 -0.062 0.000 3.067 9 F HA -0.248 4.281 4.527 0.003 0.000 0.279 9 F C 1.106 176.762 175.800 -0.240 0.000 0.945 9 F CA 0.849 58.780 58.000 -0.115 0.000 0.948 9 F CB -1.616 37.327 39.000 -0.095 0.000 0.898 9 F HN 0.705 nan 8.300 nan 0.000 0.746 10 D N -0.786 119.533 120.400 -0.136 0.000 2.202 10 D HA -0.054 4.589 4.640 0.003 0.000 0.214 10 D C 1.894 178.043 176.300 -0.251 0.000 0.967 10 D CA 1.650 55.467 54.000 -0.305 0.000 0.871 10 D CB -0.973 39.853 40.800 0.043 0.000 1.020 10 D HN 0.400 nan 8.370 nan 0.000 0.474 11 T N -3.138 111.356 114.554 -0.101 0.000 3.067 11 T HA 0.051 4.403 4.350 0.003 0.000 0.257 11 T C 0.905 175.576 174.700 -0.048 0.000 1.105 11 T CA 0.013 62.081 62.100 -0.052 0.000 1.104 11 T CB 0.232 69.087 68.868 -0.021 0.000 0.925 11 T HN 0.188 nan 8.240 nan 0.000 0.498 12 Q N 1.485 121.258 119.800 -0.044 0.000 2.274 12 Q HA 0.429 4.771 4.340 0.003 0.000 0.268 12 Q C -3.113 172.931 176.000 0.072 0.000 1.015 12 Q CA -2.470 53.335 55.803 0.003 0.000 0.775 12 Q CB 2.465 31.213 28.738 0.018 0.000 1.256 12 Q HN 0.095 nan 8.270 nan 0.000 0.442 13 P HA 0.032 nan 4.420 nan 0.000 0.272 13 P C -1.006 176.330 177.300 0.060 0.000 1.230 13 P CA -0.550 62.564 63.100 0.023 0.000 0.788 13 P CB 0.481 32.154 31.700 -0.045 0.000 0.949 14 L N 1.873 122.997 121.223 -0.166 0.000 2.313 14 L HA 0.238 4.580 4.340 0.003 0.000 0.282 14 L C -0.250 176.478 176.870 -0.236 0.000 1.092 14 L CA 0.668 55.258 54.840 -0.416 0.000 0.831 14 L CB -0.269 41.199 42.059 -0.985 0.000 1.159 14 L HN 0.239 nan 8.230 nan 0.000 0.442 15 T N 6.780 121.245 114.554 -0.148 0.000 2.749 15 T HA 0.409 4.761 4.350 0.003 0.000 0.295 15 T C 0.444 175.062 174.700 -0.136 0.000 0.936 15 T CA -0.234 61.796 62.100 -0.117 0.000 1.060 15 T CB 0.163 68.988 68.868 -0.071 0.000 0.904 15 T HN 0.466 nan 8.240 nan 0.000 0.500 19 G N -0.248 108.524 108.800 -0.048 0.000 2.570 19 G HA2 0.415 4.377 3.960 0.003 0.000 0.686 19 G HA3 0.415 4.377 3.960 0.003 0.000 0.686 19 G C 0.083 174.944 174.900 -0.065 0.000 1.257 19 G CA -0.303 44.767 45.100 -0.049 0.000 0.846 19 G HN 0.965 nan 8.290 nan 0.000 0.627 20 G N -0.282 108.481 108.800 -0.062 0.000 2.877 20 G HA2 0.303 4.265 3.960 0.003 0.000 0.279 20 G HA3 0.303 4.265 3.960 0.003 0.000 0.279 20 G C -0.318 174.517 174.900 -0.108 0.000 1.431 20 G CA 0.785 45.840 45.100 -0.075 0.000 0.883 20 G HN 1.471 nan 8.290 nan 0.000 0.547 21 K N -1.206 119.122 120.400 -0.120 0.000 2.536 21 K HA 0.735 5.057 4.320 0.003 0.000 0.269 21 K C -0.840 175.666 176.600 -0.157 0.000 0.965 21 K CA -0.847 55.361 56.287 -0.133 0.000 0.860 21 K CB 2.245 34.694 32.500 -0.085 0.000 1.423 21 K HN 0.480 nan 8.250 nan 0.000 0.438 22 L N 1.022 122.135 121.223 -0.184 0.000 2.408 22 L HA 0.519 4.861 4.340 0.003 0.000 0.268 22 L C -0.842 175.967 176.870 -0.101 0.000 0.986 22 L CA -0.630 54.117 54.840 -0.154 0.000 0.820 22 L CB 2.376 44.284 42.059 -0.252 0.000 1.303 22 L HN 0.584 nan 8.230 nan 0.000 0.411 23 S N 0.587 116.278 115.700 -0.015 0.000 2.600 23 S HA 0.571 5.043 4.470 0.003 0.000 0.300 23 S C -1.000 173.618 174.600 0.031 0.000 1.087 23 S CA -0.463 57.668 58.200 -0.114 0.000 0.965 23 S CB 1.158 64.203 63.200 -0.259 0.000 1.089 23 S HN 0.563 nan 8.310 nan 0.000 0.496 24 Y N -0.509 119.878 120.300 0.144 0.000 3.125 24 Y HA -0.179 4.373 4.550 0.004 0.000 0.200 24 Y C -0.064 175.922 175.900 0.144 0.000 1.373 24 Y CA -0.211 57.964 58.100 0.125 0.000 1.180 24 Y CB -1.679 36.835 38.460 0.090 0.000 1.381 24 Y HN 0.459 nan 8.280 nan 0.000 0.501 25 I N 1.879 122.601 120.570 0.254 0.000 2.379 25 I HA 0.020 4.192 4.170 0.003 0.000 0.290 25 I C 0.769 177.012 176.117 0.210 0.000 1.063 25 I CA 0.112 61.547 61.300 0.225 0.000 1.351 25 I CB 0.494 38.623 38.000 0.215 0.000 1.410 25 I HN 0.417 nan 8.210 nan 0.000 0.505 26 N N 6.445 125.253 118.700 0.179 0.000 2.488 26 N HA 0.208 4.950 4.740 0.003 0.000 0.274 26 N C -1.132 174.471 175.510 0.156 0.000 1.111 26 N CA -0.292 52.847 53.050 0.149 0.000 0.974 26 N CB 1.416 39.976 38.487 0.122 0.000 1.089 26 N HN 0.243 nan 8.380 nan 0.000 0.465 27 V N 2.573 122.587 119.914 0.168 0.000 2.357 27 V HA 0.447 4.569 4.120 0.003 0.000 0.284 27 V C 0.261 176.521 176.094 0.276 0.000 1.018 27 V CA -0.972 61.451 62.300 0.205 0.000 0.841 27 V CB 0.863 32.797 31.823 0.185 0.000 0.991 27 V HN 0.779 nan 8.190 nan 0.000 0.437 28 A N 6.005 128.966 122.820 0.235 0.000 2.328 28 A HA 0.833 5.155 4.320 0.003 0.000 0.284 28 A C -0.723 177.041 177.584 0.300 0.000 1.160 28 A CA -0.217 51.942 52.037 0.204 0.000 0.818 28 A CB 0.263 19.341 19.000 0.129 0.000 1.087 28 A HN 1.191 nan 8.150 nan 0.000 0.504 29 Y N -0.462 119.897 120.300 0.099 0.000 2.670 29 Y HA 0.773 5.325 4.550 0.003 0.000 0.334 29 Y C -0.982 174.944 175.900 0.044 0.000 1.185 29 Y CA -1.208 56.951 58.100 0.099 0.000 1.053 29 Y CB 1.173 39.695 38.460 0.104 0.000 1.298 29 Y HN 0.607 nan 8.280 nan 0.000 0.459 30 Q N 1.166 121.016 119.800 0.082 0.000 2.416 30 Q HA 0.671 5.013 4.340 0.003 0.000 0.281 30 Q C -1.347 174.545 176.000 -0.180 0.000 1.067 30 Q CA -0.379 55.310 55.803 -0.191 0.000 0.809 30 Q CB 2.543 31.114 28.738 -0.279 0.000 1.418 30 Q HN 0.988 nan 8.270 nan 0.000 0.411 31 T N -0.539 113.782 114.554 -0.389 0.000 2.908 31 T HA 0.834 5.186 4.350 0.003 0.000 0.290 31 T C -1.158 173.150 174.700 -0.653 0.000 1.034 31 T CA -0.394 61.444 62.100 -0.436 0.000 1.010 31 T CB 0.871 69.574 68.868 -0.275 0.000 1.068 31 T HN 0.429 nan 8.240 nan 0.000 0.481 32 Y N -0.162 120.032 120.300 -0.176 0.000 2.534 32 Y HA 0.657 5.210 4.550 0.004 0.000 0.345 32 Y C 0.932 176.864 175.900 0.054 0.000 1.031 32 Y CA -0.016 58.082 58.100 -0.004 0.000 1.022 32 Y CB 2.141 40.606 38.460 0.008 0.000 1.292 32 Y HN 1.383 nan 8.280 nan 0.000 0.459 33 G N 0.801 109.774 108.800 0.288 0.000 2.693 33 G HA2 -0.050 3.912 3.960 0.003 0.000 0.226 33 G HA3 -0.050 3.912 3.960 0.003 0.000 0.226 33 G C -0.946 174.184 174.900 0.384 0.000 1.354 33 G CA -0.427 44.834 45.100 0.269 0.000 0.873 33 G HN 0.711 nan 8.290 nan 0.000 0.562 34 T N 0.568 115.298 114.554 0.293 0.000 2.881 34 T HA 0.508 4.860 4.350 0.003 0.000 0.291 34 T C -0.084 174.628 174.700 0.021 0.000 0.990 34 T CA -0.382 61.812 62.100 0.156 0.000 0.976 34 T CB 1.750 70.647 68.868 0.048 0.000 0.970 34 T HN 0.985 nan 8.240 nan 0.000 0.438 35 L N 5.279 126.304 121.223 -0.330 0.000 2.462 35 L HA 0.304 4.646 4.340 0.003 0.000 0.272 35 L C 0.545 177.285 176.870 -0.218 0.000 1.166 35 L CA -0.235 54.352 54.840 -0.421 0.000 0.880 35 L CB -0.070 41.481 42.059 -0.846 0.000 1.142 35 L HN 0.719 nan 8.230 nan 0.000 0.473 36 N N 2.413 121.031 118.700 -0.137 0.000 2.347 36 N HA 0.046 4.788 4.740 0.003 0.000 0.253 36 N C 0.366 175.813 175.510 -0.105 0.000 1.274 36 N CA -0.204 52.783 53.050 -0.104 0.000 0.941 36 N CB 0.242 38.679 38.487 -0.084 0.000 1.200 36 N HN 0.532 nan 8.380 nan 0.000 0.514 37 D N -0.383 119.967 120.400 -0.083 0.000 2.178 37 D HA -0.124 4.518 4.640 0.003 0.000 0.201 37 D C 0.953 177.210 176.300 -0.071 0.000 0.980 37 D CA 1.335 55.291 54.000 -0.075 0.000 0.842 37 D CB -0.125 40.639 40.800 -0.060 0.000 0.948 37 D HN 0.684 nan 8.370 nan 0.000 0.472 38 E N 0.717 120.877 120.200 -0.067 0.000 2.418 38 E HA -0.004 4.348 4.350 0.003 0.000 0.197 38 E C 0.344 176.904 176.600 -0.067 0.000 1.026 38 E CA 0.144 56.506 56.400 -0.063 0.000 0.862 38 E CB -0.138 29.528 29.700 -0.057 0.000 0.799 38 E HN 0.194 nan 8.360 nan 0.000 0.518 39 K N 0.484 120.837 120.400 -0.079 0.000 3.069 39 K HA -0.202 4.120 4.320 0.003 0.000 0.267 39 K C -0.120 176.450 176.600 -0.049 0.000 1.082 39 K CA 0.799 57.036 56.287 -0.084 0.000 0.782 39 K CB -1.661 30.787 32.500 -0.086 0.000 1.230 39 K HN 0.324 nan 8.250 nan 0.000 0.488 40 N N 0.152 118.830 118.700 -0.037 0.000 2.214 40 N HA -0.023 4.719 4.740 0.003 0.000 0.214 40 N C 0.249 175.774 175.510 0.026 0.000 1.132 40 N CA -0.077 52.970 53.050 -0.005 0.000 0.856 40 N CB 0.096 38.570 38.487 -0.022 0.000 1.020 40 N HN 0.354 nan 8.380 nan 0.000 0.509 41 N N -0.273 118.442 118.700 0.025 0.000 2.282 41 N HA 0.204 4.946 4.740 0.003 0.000 0.240 41 N C -0.528 175.050 175.510 0.112 0.000 1.182 41 N CA -0.500 52.599 53.050 0.081 0.000 0.874 41 N CB 0.170 38.655 38.487 -0.003 0.000 1.126 41 N HN 0.215 nan 8.380 nan 0.000 0.516 42 A N 0.442 123.306 122.820 0.074 0.000 2.363 42 A HA 0.591 4.913 4.320 0.003 0.000 0.270 42 A C -0.371 177.178 177.584 -0.058 0.000 1.121 42 A CA -0.348 51.743 52.037 0.091 0.000 0.800 42 A CB 0.712 19.797 19.000 0.141 0.000 1.052 42 A HN 0.086 nan 8.150 nan 0.000 0.493 43 V N 3.724 123.550 119.914 -0.146 0.000 2.577 43 V HA 0.322 4.444 4.120 0.003 0.000 0.303 43 V C -0.598 175.469 176.094 -0.046 0.000 1.042 43 V CA -0.546 61.647 62.300 -0.177 0.000 0.872 43 V CB 1.521 33.136 31.823 -0.347 0.000 0.998 43 V HN 0.856 nan 8.190 nan 0.000 0.423 44 L N 6.435 127.599 121.223 -0.098 0.000 2.290 44 L HA 0.582 4.924 4.340 0.003 0.000 0.284 44 L C -0.390 176.479 176.870 -0.001 0.000 1.078 44 L CA 0.457 55.244 54.840 -0.089 0.000 0.815 44 L CB 0.737 42.606 42.059 -0.316 0.000 1.162 44 L HN 0.526 nan 8.230 nan 0.000 0.435 45 I N 4.767 125.407 120.570 0.118 0.000 2.336 45 I HA 0.280 4.452 4.170 0.003 0.000 0.292 45 I C -0.666 175.561 176.117 0.183 0.000 0.991 45 I CA -0.380 61.042 61.300 0.203 0.000 1.227 45 I CB 1.099 39.267 38.000 0.280 0.000 1.366 45 I HN 0.551 nan 8.210 nan 0.000 0.466 46 C N 5.409 124.785 119.300 0.125 0.000 2.281 46 C HA 0.426 4.888 4.460 0.003 0.000 0.325 46 C C 0.211 175.210 174.990 0.016 0.000 1.282 46 C CA -0.647 58.376 59.018 0.008 0.000 1.640 46 C CB -0.352 27.321 27.740 -0.111 0.000 2.288 46 C HN 0.774 nan 8.230 nan 0.000 0.507 47 H N 1.512 120.588 119.070 0.009 0.000 2.546 47 H HA 0.713 5.271 4.556 0.003 0.000 0.365 47 H C 0.182 175.356 175.328 -0.258 0.000 1.220 47 H CA 0.023 55.898 56.048 -0.288 0.000 1.386 47 H CB 0.512 30.051 29.762 -0.371 0.000 1.510 47 H HN 0.724 nan 8.280 nan 0.000 0.591 48 A N 2.014 124.739 122.820 -0.157 0.000 2.301 48 A HA 0.269 4.591 4.320 0.003 0.000 0.287 48 A C 1.551 179.275 177.584 0.234 0.000 1.274 48 A CA -0.186 51.874 52.037 0.039 0.000 0.865 48 A CB -0.201 18.762 19.000 -0.061 0.000 1.324 48 A HN 0.860 nan 8.150 nan 0.000 0.508 49 L N -0.232 121.067 121.223 0.126 0.000 2.021 49 L HA -0.172 4.170 4.340 0.003 0.000 0.215 49 L C 2.239 179.162 176.870 0.089 0.000 1.074 49 L CA 3.174 58.007 54.840 -0.012 0.000 0.760 49 L CB -0.485 41.478 42.059 -0.161 0.000 0.889 49 L HN 0.866 nan 8.230 nan 0.000 0.433 50 T N -3.285 111.263 114.554 -0.011 0.000 3.134 50 T HA 0.414 4.766 4.350 0.003 0.000 0.260 50 T C 0.853 175.539 174.700 -0.024 0.000 1.027 50 T CA -0.048 62.065 62.100 0.023 0.000 0.913 50 T CB -0.603 68.207 68.868 -0.097 0.000 1.046 50 T HN 0.369 nan 8.240 nan 0.000 0.553 51 G N 1.514 110.124 108.800 -0.316 0.000 2.653 51 G HA2 0.531 4.493 3.960 0.003 0.000 0.265 51 G HA3 0.531 4.493 3.960 0.003 0.000 0.265 51 G C -0.536 173.756 174.900 -1.014 0.000 1.237 51 G CA -0.106 44.481 45.100 -0.854 0.000 0.946 51 G HN 0.594 nan 8.290 nan 0.000 0.522 52 D N -3.348 116.602 120.400 -0.751 0.000 2.895 52 D HA 0.472 5.114 4.640 0.003 0.000 0.320 52 D C 0.789 177.241 176.300 0.253 0.000 1.249 52 D CA 0.047 53.872 54.000 -0.292 0.000 0.997 52 D CB 0.713 41.516 40.800 0.005 0.000 1.430 52 D HN 0.537 nan 8.370 nan 0.000 0.558 53 A N -1.156 121.841 122.820 0.295 0.000 2.235 53 A HA 0.093 4.415 4.320 0.003 0.000 0.208 53 A C 0.309 178.088 177.584 0.324 0.000 1.172 53 A CA 0.471 52.722 52.037 0.356 0.000 0.786 53 A CB -0.608 18.545 19.000 0.255 0.000 0.804 53 A HN 0.420 nan 8.150 nan 0.000 0.479 54 E N 0.242 120.622 120.200 0.300 0.000 2.916 54 E HA 0.140 4.492 4.350 0.003 0.000 0.217 54 E C -2.101 174.324 176.600 -0.291 0.000 1.100 54 E CA -1.799 54.607 56.400 0.010 0.000 0.891 54 E CB 1.101 30.732 29.700 -0.115 0.000 1.311 54 E HN 0.296 nan 8.360 nan 0.000 0.421 55 P HA -0.142 nan 4.420 nan 0.000 0.226 55 P C -0.384 176.501 177.300 -0.693 0.000 1.153 55 P CA 0.911 63.239 63.100 -1.287 0.000 0.777 55 P CB 0.170 31.070 31.700 -1.334 0.000 0.794 56 Y N -0.515 119.305 120.300 -0.800 0.000 2.513 56 Y HA 0.561 5.113 4.550 0.004 0.000 0.340 56 Y C -1.636 173.901 175.900 -0.606 0.000 1.055 56 Y CA -1.399 56.319 58.100 -0.636 0.000 1.020 56 Y CB 1.177 39.153 38.460 -0.807 0.000 1.301 56 Y HN -0.364 nan 8.280 nan 0.000 0.453 57 F N 3.552 123.053 119.950 -0.749 0.000 2.563 57 F HA 0.314 4.843 4.527 0.004 0.000 0.316 57 F C 0.256 175.476 175.800 -0.967 0.000 1.076 57 F CA -0.882 56.772 58.000 -0.577 0.000 0.921 57 F CB 1.859 40.705 39.000 -0.256 0.000 1.209 57 F HN 0.573 nan 8.300 nan 0.000 0.462 58 D N -1.344 118.882 120.400 -0.290 0.000 2.369 58 D HA -0.005 4.637 4.640 0.003 0.000 0.211 58 D C 0.655 176.935 176.300 -0.034 0.000 1.077 58 D CA 0.246 54.155 54.000 -0.152 0.000 0.842 58 D CB -0.304 40.579 40.800 0.138 0.000 0.947 58 D HN 0.504 nan 8.370 nan 0.000 0.509 59 D N -0.829 119.562 120.400 -0.015 0.000 2.369 59 D HA 0.240 4.882 4.640 0.003 0.000 0.211 59 D C 1.610 177.882 176.300 -0.046 0.000 1.077 59 D CA 0.449 54.441 54.000 -0.015 0.000 0.842 59 D CB 0.352 41.150 40.800 -0.004 0.000 0.947 59 D HN 0.280 nan 8.370 nan 0.000 0.509 60 G N -0.109 108.654 108.800 -0.063 0.000 2.545 60 G HA2 -0.207 3.755 3.960 0.003 0.000 0.195 60 G HA3 -0.207 3.755 3.960 0.003 0.000 0.195 60 G C 0.349 175.197 174.900 -0.087 0.000 1.009 60 G CA -0.519 44.541 45.100 -0.066 0.000 0.703 60 G HN 0.318 nan 8.290 nan 0.000 0.479 61 R N 0.867 121.276 120.500 -0.151 0.000 2.679 61 R HA 0.472 4.814 4.340 0.003 0.000 0.269 61 R C -1.151 175.142 176.300 -0.012 0.000 1.076 61 R CA -0.032 55.939 56.100 -0.215 0.000 1.160 61 R CB 0.356 30.235 30.300 -0.703 0.000 1.054 61 R HN 0.086 nan 8.270 nan 0.000 0.507 62 D N 0.501 120.934 120.400 0.055 0.000 2.349 62 D HA 0.255 4.898 4.640 0.003 0.000 0.232 62 D C 0.109 176.584 176.300 0.292 0.000 1.071 62 D CA 0.000 54.083 54.000 0.138 0.000 0.832 62 D CB 1.712 42.559 40.800 0.078 0.000 1.086 62 D HN 0.591 nan 8.370 nan 0.000 0.504 63 G N 1.394 110.358 108.800 0.274 0.000 2.580 63 G HA2 0.109 4.071 3.960 0.003 0.000 0.278 63 G HA3 0.109 4.071 3.960 0.003 0.000 0.278 63 G C 1.085 176.035 174.900 0.083 0.000 1.212 63 G CA -0.779 44.398 45.100 0.129 0.000 0.939 63 G HN 0.654 nan 8.290 nan 0.000 0.513 64 W N -2.057 119.274 121.300 0.052 0.000 2.525 64 W HA 0.066 4.727 4.660 0.003 0.000 0.259 64 W C 0.129 176.628 176.519 -0.033 0.000 1.253 64 W CA -0.280 57.056 57.345 -0.015 0.000 1.262 64 W CB 0.005 29.422 29.460 -0.072 0.000 1.122 64 W HN 0.413 nan 8.180 nan 0.000 0.607 65 W N 2.678 123.694 121.300 -0.473 0.000 2.506 65 W HA 0.217 4.878 4.660 0.002 0.000 0.394 65 W C 1.972 178.343 176.519 -0.246 0.000 0.920 65 W CA -1.291 55.781 57.345 -0.455 0.000 2.221 65 W CB -0.452 28.523 29.460 -0.809 0.000 1.197 65 W HN -0.073 nan 8.180 nan 0.000 0.627 66 Q N 1.181 121.016 119.800 0.058 0.000 2.062 66 Q HA -0.233 4.109 4.340 0.003 0.000 0.209 66 Q C 1.512 177.552 176.000 0.067 0.000 0.996 66 Q CA 2.186 58.019 55.803 0.050 0.000 0.859 66 Q CB -0.304 28.459 28.738 0.041 0.000 0.920 66 Q HN 0.012 nan 8.270 nan 0.000 0.415 67 N N -0.875 117.889 118.700 0.106 0.000 2.521 67 N HA 0.029 4.771 4.740 0.003 0.000 0.188 67 N C -0.551 174.837 175.510 -0.204 0.000 1.146 67 N CA 0.254 53.283 53.050 -0.036 0.000 0.893 67 N CB 0.105 38.558 38.487 -0.056 0.000 0.975 67 N HN 0.113 nan 8.380 nan 0.000 0.451 71 A N -0.500 122.271 122.820 -0.082 0.000 2.505 71 A HA 0.541 4.863 4.320 0.003 0.000 0.271 71 A C 1.679 179.244 177.584 -0.032 0.000 1.112 71 A CA 1.631 53.647 52.037 -0.035 0.000 0.781 71 A CB -0.782 18.216 19.000 -0.003 0.000 1.059 71 A HN 2.815 nan 8.150 nan 0.000 0.508 72 G N 1.629 110.414 108.800 -0.023 0.000 2.184 72 G HA2 -0.228 3.734 3.960 0.003 0.000 0.264 72 G HA3 -0.228 3.734 3.960 0.003 0.000 0.264 72 G C 0.207 175.105 174.900 -0.004 0.000 0.975 72 G CA 0.558 45.650 45.100 -0.015 0.000 0.642 72 G HN 0.736 nan 8.290 nan 0.000 0.536 73 L N -0.538 120.673 121.223 -0.020 0.000 2.469 73 L HA 0.646 4.988 4.340 0.003 0.000 0.253 73 L C 2.287 179.183 176.870 0.043 0.000 1.143 73 L CA -0.302 54.539 54.840 0.002 0.000 0.804 73 L CB 0.441 42.433 42.059 -0.110 0.000 1.214 73 L HN 0.130 nan 8.230 nan 0.000 0.476 74 A N 1.387 124.271 122.820 0.107 0.000 1.892 74 A HA -0.115 4.207 4.320 0.003 0.000 0.218 74 A C 1.125 178.711 177.584 0.003 0.000 1.188 74 A CA 1.400 53.453 52.037 0.027 0.000 0.631 74 A CB -0.776 18.201 19.000 -0.038 0.000 0.822 74 A HN 0.521 nan 8.150 nan 0.000 0.447 75 L N 1.366 122.512 121.223 -0.128 0.000 2.387 75 L HA 0.185 4.527 4.340 0.003 0.000 0.267 75 L C -0.498 176.374 176.870 0.004 0.000 1.197 75 L CA -0.494 54.225 54.840 -0.202 0.000 1.070 75 L CB 0.122 41.707 42.059 -0.789 0.000 1.349 75 L HN 0.161 nan 8.230 nan 0.000 0.422 76 D N 1.476 122.097 120.400 0.370 0.000 2.365 76 D HA 0.028 4.670 4.640 0.003 0.000 0.237 76 D C 1.406 177.901 176.300 0.326 0.000 1.190 76 D CA -0.161 53.984 54.000 0.242 0.000 0.867 76 D CB 1.309 42.206 40.800 0.163 0.000 1.050 76 D HN 0.503 nan 8.370 nan 0.000 0.491 77 T N 0.118 114.768 114.554 0.161 0.000 3.113 77 T HA -0.076 4.276 4.350 0.003 0.000 0.263 77 T C 0.950 175.690 174.700 0.066 0.000 1.143 77 T CA 0.334 62.524 62.100 0.151 0.000 1.090 77 T CB 0.205 69.039 68.868 -0.056 0.000 0.922 77 T HN 0.148 nan 8.240 nan 0.000 0.521 78 D N 0.937 121.345 120.400 0.014 0.000 2.323 78 D HA 0.131 4.773 4.640 0.003 0.000 0.209 78 D C 2.076 178.322 176.300 -0.091 0.000 0.973 78 D CA 0.440 54.425 54.000 -0.025 0.000 0.874 78 D CB 0.076 40.856 40.800 -0.034 0.000 0.930 78 D HN 0.434 nan 8.370 nan 0.000 0.521 79 R N -1.428 118.973 120.500 -0.164 0.000 2.225 79 R HA 0.103 4.445 4.340 0.003 0.000 0.194 79 R C -0.154 175.802 176.300 -0.574 0.000 0.949 79 R CA 0.259 56.102 56.100 -0.429 0.000 1.088 79 R CB 0.567 30.476 30.300 -0.651 0.000 1.106 79 R HN -0.026 nan 8.270 nan 0.000 0.566 80 Y N -1.378 118.812 120.300 -0.184 0.000 2.549 80 Y HA 0.351 4.903 4.550 0.003 0.000 0.339 80 Y C -0.995 174.705 175.900 -0.333 0.000 1.053 80 Y CA -1.407 56.455 58.100 -0.398 0.000 1.105 80 Y CB 1.205 39.120 38.460 -0.908 0.000 1.258 80 Y HN -0.144 nan 8.280 nan 0.000 0.478 81 F N 3.038 122.838 119.950 -0.250 0.000 2.332 81 F HA 0.550 5.078 4.527 0.003 0.000 0.368 81 F C -1.601 174.091 175.800 -0.181 0.000 1.110 81 F CA -1.426 56.494 58.000 -0.132 0.000 1.087 81 F CB -0.086 38.880 39.000 -0.057 0.000 1.235 81 F HN 0.223 nan 8.300 nan 0.000 0.470 82 F N 6.417 126.204 119.950 -0.271 0.000 2.394 82 F HA 0.532 5.061 4.527 0.003 0.000 0.340 82 F C -0.279 175.324 175.800 -0.328 0.000 1.105 82 F CA -0.640 57.247 58.000 -0.189 0.000 1.124 82 F CB 1.100 40.079 39.000 -0.035 0.000 1.145 82 F HN 0.172 nan 8.300 nan 0.000 0.505 83 I N 1.964 122.543 120.570 0.015 0.000 2.433 83 I HA 0.391 4.563 4.170 0.003 0.000 0.292 83 I C -0.244 175.976 176.117 0.172 0.000 1.001 83 I CA -0.185 61.134 61.300 0.032 0.000 1.119 83 I CB 1.914 39.921 38.000 0.012 0.000 1.289 83 I HN 0.458 nan 8.210 nan 0.000 0.438 84 S N 3.721 119.567 115.700 0.243 0.000 2.542 84 S HA 0.894 5.366 4.470 0.003 0.000 0.293 84 S C -0.769 174.025 174.600 0.323 0.000 1.089 84 S CA -0.400 57.983 58.200 0.306 0.000 0.961 84 S CB 1.165 64.594 63.200 0.383 0.000 1.062 84 S HN 0.730 nan 8.310 nan 0.000 0.483 85 S N 2.973 118.871 115.700 0.330 0.000 2.541 85 S HA 0.520 4.992 4.470 0.003 0.000 0.271 85 S C -1.105 173.721 174.600 0.377 0.000 1.133 85 S CA -0.977 57.423 58.200 0.333 0.000 0.876 85 S CB 1.242 64.600 63.200 0.263 0.000 1.105 85 S HN 0.662 nan 8.310 nan 0.000 0.470 86 N N 1.514 120.430 118.700 0.360 0.000 2.497 86 N HA 0.320 5.062 4.740 0.003 0.000 0.271 86 N C 0.231 175.942 175.510 0.335 0.000 1.142 86 N CA -0.296 53.012 53.050 0.430 0.000 0.965 86 N CB 0.990 39.633 38.487 0.260 0.000 1.077 86 N HN 0.855 nan 8.380 nan 0.000 0.462 87 V N 2.021 122.158 119.914 0.371 0.000 2.963 87 V HA 0.188 4.311 4.120 0.003 0.000 0.306 87 V C 0.770 176.971 176.094 0.178 0.000 1.077 87 V CA -1.049 61.352 62.300 0.168 0.000 1.124 87 V CB 0.354 32.254 31.823 0.127 0.000 0.987 87 V HN 0.612 nan 8.190 nan 0.000 0.487 88 L N 4.940 126.246 121.223 0.140 0.000 2.559 88 L HA 0.485 4.827 4.340 0.003 0.000 0.282 88 L C 1.335 178.298 176.870 0.155 0.000 1.232 88 L CA 2.059 56.980 54.840 0.135 0.000 0.885 88 L CB 0.036 42.153 42.059 0.097 0.000 1.131 88 L HN 1.518 nan 8.230 nan 0.000 0.498 89 G N 2.292 111.150 108.800 0.097 0.000 2.199 89 G HA2 -0.214 3.748 3.960 0.003 0.000 0.254 89 G HA3 -0.214 3.748 3.960 0.003 0.000 0.254 89 G C 0.597 175.444 174.900 -0.089 0.000 0.982 89 G CA 0.218 45.280 45.100 -0.063 0.000 0.632 89 G HN 1.227 nan 8.290 nan 0.000 0.529 90 G N -0.881 107.921 108.800 0.003 0.000 2.611 90 G HA2 0.471 4.434 3.960 0.003 0.000 0.273 90 G HA3 0.471 4.434 3.960 0.003 0.000 0.273 90 G C 1.169 175.969 174.900 -0.167 0.000 1.305 90 G CA 0.729 45.820 45.100 -0.015 0.000 1.010 90 G HN 1.655 nan 8.290 nan 0.000 0.509 91 C N -2.504 116.641 119.300 -0.257 0.000 3.486 91 C HA 0.593 5.055 4.460 0.003 0.000 0.264 91 C C 0.479 175.344 174.990 -0.208 0.000 1.756 91 C CA -0.997 57.844 59.018 -0.295 0.000 1.764 91 C CB -0.177 27.263 27.740 -0.499 0.000 3.238 91 C HN 0.332 nan 8.230 nan 0.000 0.524 92 K N 1.259 121.590 120.400 -0.115 0.000 2.758 92 K HA 0.470 4.792 4.320 0.003 0.000 0.208 92 K C 1.157 177.767 176.600 0.017 0.000 1.091 92 K CA 0.664 56.925 56.287 -0.042 0.000 1.059 92 K CB 0.570 33.060 32.500 -0.016 0.000 0.801 92 K HN 0.847 nan 8.250 nan 0.000 0.470 93 G N -0.212 108.594 108.800 0.010 0.000 2.797 93 G HA2 -0.197 3.765 3.960 0.003 0.000 0.195 93 G HA3 -0.197 3.765 3.960 0.003 0.000 0.195 93 G C 0.290 175.227 174.900 0.062 0.000 1.026 93 G CA -0.457 44.666 45.100 0.039 0.000 0.759 93 G HN 0.227 nan 8.290 nan 0.000 0.475 94 T N 2.947 117.549 114.554 0.081 0.000 2.910 94 T HA 0.502 4.854 4.350 0.003 0.000 0.293 94 T C 0.612 175.351 174.700 0.066 0.000 1.015 94 T CA 0.571 62.733 62.100 0.104 0.000 1.094 94 T CB 1.198 70.151 68.868 0.142 0.000 0.968 94 T HN 0.276 nan 8.240 nan 0.000 0.521 95 T N 3.102 117.713 114.554 0.096 0.000 2.849 95 T HA 0.399 4.751 4.350 0.003 0.000 0.289 95 T C 0.729 175.435 174.700 0.010 0.000 1.010 95 T CA 0.130 62.290 62.100 0.100 0.000 1.161 95 T CB 0.046 69.021 68.868 0.178 0.000 0.989 95 T HN 0.824 nan 8.240 nan 0.000 0.523 96 G N 3.452 112.148 108.800 -0.173 0.000 2.749 96 G HA2 0.561 4.523 3.960 0.003 0.000 0.300 96 G HA3 0.561 4.523 3.960 0.003 0.000 0.300 96 G C -2.334 171.987 174.900 -0.966 0.000 1.352 96 G CA -1.074 43.597 45.100 -0.715 0.000 0.789 96 G HN 0.303 nan 8.290 nan 0.000 0.509 97 P HA -0.065 nan 4.420 nan 0.000 0.222 97 P C 1.763 178.939 177.300 -0.206 0.000 1.147 97 P CA 1.916 64.638 63.100 -0.631 0.000 0.790 97 P CB 0.142 31.622 31.700 -0.366 0.000 0.780 98 S N -2.211 113.343 115.700 -0.243 0.000 2.527 98 S HA 0.067 4.539 4.470 0.003 0.000 0.222 98 S C 1.097 175.485 174.600 -0.353 0.000 0.985 98 S CA -0.198 57.750 58.200 -0.420 0.000 0.921 98 S CB -0.911 62.188 63.200 -0.170 0.000 0.772 98 S HN -0.030 nan 8.310 nan 0.000 0.529 99 S N 2.435 118.057 115.700 -0.130 0.000 2.579 99 S HA 0.330 4.802 4.470 0.003 0.000 0.275 99 S C 0.295 174.865 174.600 -0.051 0.000 1.345 99 S CA -0.538 57.650 58.200 -0.019 0.000 1.031 99 S CB 0.193 63.478 63.200 0.141 0.000 0.892 99 S HN 0.317 nan 8.310 nan 0.000 0.529 100 I N 3.295 123.800 120.570 -0.108 0.000 2.598 100 I HA 0.041 4.213 4.170 0.003 0.000 0.284 100 I C 0.744 176.645 176.117 -0.360 0.000 1.140 100 I CA -0.177 60.999 61.300 -0.207 0.000 1.420 100 I CB -0.567 37.344 38.000 -0.149 0.000 1.387 100 I HN 0.545 nan 8.210 nan 0.000 0.553 101 N N 10.058 128.368 118.700 -0.650 0.000 2.431 101 N HA 0.118 4.860 4.740 0.003 0.000 0.265 101 N C -1.774 173.493 175.510 -0.404 0.000 1.184 101 N CA -1.680 50.765 53.050 -1.008 0.000 0.943 101 N CB 1.200 39.127 38.487 -0.932 0.000 1.080 101 N HN 0.235 nan 8.380 nan 0.000 0.477 102 P HA -0.126 nan 4.420 nan 0.000 0.221 102 P C 0.669 177.920 177.300 -0.082 0.000 1.145 102 P CA 1.181 64.223 63.100 -0.097 0.000 0.795 102 P CB 0.373 32.101 31.700 0.047 0.000 0.775 103 Q N -1.402 118.348 119.800 -0.083 0.000 2.432 103 Q HA 0.033 4.375 4.340 0.003 0.000 0.205 103 Q C 1.571 177.530 176.000 -0.069 0.000 0.945 103 Q CA 1.530 57.304 55.803 -0.049 0.000 0.924 103 Q CB -0.433 28.297 28.738 -0.014 0.000 1.016 103 Q HN 0.416 nan 8.270 nan 0.000 0.503 104 T N -6.060 108.427 114.554 -0.111 0.000 2.966 104 T HA 0.312 4.664 4.350 0.003 0.000 0.254 104 T C 1.359 175.999 174.700 -0.099 0.000 0.961 104 T CA 0.677 62.720 62.100 -0.095 0.000 0.915 104 T CB 0.624 69.432 68.868 -0.099 0.000 1.186 104 T HN 0.236 nan 8.240 nan 0.000 0.505 105 G N 1.957 110.682 108.800 -0.127 0.000 2.168 105 G HA2 -0.245 3.717 3.960 0.003 0.000 0.263 105 G HA3 -0.245 3.717 3.960 0.003 0.000 0.263 105 G C -0.104 174.724 174.900 -0.120 0.000 0.977 105 G CA 0.635 45.665 45.100 -0.115 0.000 0.659 105 G HN 0.748 nan 8.290 nan 0.000 0.533 106 K N 0.140 120.454 120.400 -0.143 0.000 2.340 106 K HA 0.533 4.855 4.320 0.003 0.000 0.244 106 K C -2.795 173.681 176.600 -0.206 0.000 0.973 106 K CA -2.415 53.789 56.287 -0.138 0.000 0.828 106 K CB 2.048 34.493 32.500 -0.091 0.000 1.226 106 K HN -0.116 nan 8.250 nan 0.000 0.437 107 P HA -0.083 nan 4.420 nan 0.000 0.266 107 P C -0.042 177.154 177.300 -0.174 0.000 1.193 107 P CA 0.376 63.278 63.100 -0.330 0.000 0.770 107 P CB 0.214 31.480 31.700 -0.724 0.000 0.836 108 Y N 2.370 122.610 120.300 -0.099 0.000 2.114 108 Y HA -0.224 4.328 4.550 0.004 0.000 0.282 108 Y C 2.318 178.255 175.900 0.062 0.000 1.165 108 Y CA 2.407 60.532 58.100 0.041 0.000 1.148 108 Y CB -1.210 37.379 38.460 0.215 0.000 0.972 108 Y HN 0.684 nan 8.280 nan 0.000 0.504 109 G N 0.062 109.002 108.800 0.234 0.000 2.660 109 G HA2 -0.468 3.494 3.960 0.003 0.000 0.321 109 G HA3 -0.468 3.494 3.960 0.003 0.000 0.321 109 G C 1.440 176.474 174.900 0.224 0.000 1.246 109 G CA 1.782 47.016 45.100 0.224 0.000 1.000 109 G HN 0.737 nan 8.290 nan 0.000 0.550 110 S N -0.198 115.578 115.700 0.128 0.000 2.469 110 S HA -0.055 4.417 4.470 0.003 0.000 0.238 110 S C 1.961 176.682 174.600 0.201 0.000 0.998 110 S CA 2.037 60.327 58.200 0.150 0.000 0.957 110 S CB -0.065 63.174 63.200 0.064 0.000 0.764 110 S HN 0.739 nan 8.310 nan 0.000 0.514 111 Q N -0.362 119.570 119.800 0.220 0.000 2.403 111 Q HA 0.307 4.649 4.340 0.003 0.000 0.203 111 Q C -0.377 175.779 176.000 0.261 0.000 0.932 111 Q CA -0.295 55.640 55.803 0.221 0.000 0.945 111 Q CB 0.034 28.894 28.738 0.204 0.000 1.045 111 Q HN 0.632 nan 8.270 nan 0.000 0.511 112 F N 3.731 123.755 119.950 0.123 0.000 2.543 112 F HA 0.124 4.653 4.527 0.003 0.000 0.375 112 F C -1.891 173.880 175.800 -0.048 0.000 1.075 112 F CA -2.582 55.337 58.000 -0.134 0.000 1.225 112 F CB 0.625 39.426 39.000 -0.331 0.000 1.099 112 F HN -0.033 nan 8.300 nan 0.000 0.561 113 P HA 0.042 nan 4.420 nan 0.000 0.274 113 P C -1.108 176.111 177.300 -0.135 0.000 1.237 113 P CA -0.389 62.519 63.100 -0.320 0.000 0.793 113 P CB 0.626 32.073 31.700 -0.422 0.000 0.977 114 N N 1.428 120.163 118.700 0.059 0.000 2.497 114 N HA 0.201 4.943 4.740 0.003 0.000 0.268 114 N C 0.299 175.858 175.510 0.083 0.000 1.171 114 N CA 0.075 53.230 53.050 0.175 0.000 0.948 114 N CB 0.536 39.092 38.487 0.116 0.000 1.069 114 N HN 0.434 nan 8.380 nan 0.000 0.460 115 I N -1.626 119.048 120.570 0.173 0.000 2.846 115 I HA 0.733 4.905 4.170 0.003 0.000 0.307 115 I C -0.050 176.153 176.117 0.143 0.000 1.053 115 I CA -1.114 60.252 61.300 0.110 0.000 1.050 115 I CB 1.972 40.050 38.000 0.131 0.000 1.239 115 I HN 0.170 nan 8.210 nan 0.000 0.439 116 V N 1.487 121.468 119.914 0.113 0.000 3.141 116 V HA 0.466 4.588 4.120 0.003 0.000 0.312 116 V C 0.889 177.067 176.094 0.140 0.000 1.157 116 V CA -0.681 61.709 62.300 0.150 0.000 1.041 116 V CB 1.254 33.152 31.823 0.125 0.000 1.071 116 V HN 0.713 nan 8.190 nan 0.000 0.441 117 V N 0.333 120.353 119.914 0.176 0.000 2.469 117 V HA -0.223 3.899 4.120 0.003 0.000 0.251 117 V C 2.640 178.749 176.094 0.024 0.000 1.064 117 V CA 2.557 64.884 62.300 0.046 0.000 1.066 117 V CB -0.995 30.764 31.823 -0.106 0.000 0.667 117 V HN 1.052 nan 8.190 nan 0.000 0.461 118 Q N -0.091 119.752 119.800 0.072 0.000 2.124 118 Q HA -0.183 4.159 4.340 0.003 0.000 0.202 118 Q C 1.977 177.950 176.000 -0.044 0.000 0.977 118 Q CA 1.809 57.615 55.803 0.005 0.000 0.850 118 Q CB -0.355 28.386 28.738 0.005 0.000 0.901 118 Q HN 0.659 nan 8.270 nan 0.000 0.429 119 D N -0.169 120.213 120.400 -0.030 0.000 2.123 119 D HA -0.089 4.553 4.640 0.003 0.000 0.200 119 D C 1.870 178.135 176.300 -0.057 0.000 0.976 119 D CA 0.821 54.781 54.000 -0.067 0.000 0.831 119 D CB -0.133 40.629 40.800 -0.064 0.000 0.974 119 D HN 0.264 nan 8.370 nan 0.000 0.469 120 I N 1.395 121.955 120.570 -0.017 0.000 2.208 120 I HA -0.246 3.926 4.170 0.003 0.000 0.245 120 I C 2.626 178.733 176.117 -0.015 0.000 1.097 120 I CA 1.016 62.315 61.300 -0.001 0.000 1.363 120 I CB -0.288 37.710 38.000 -0.003 0.000 1.051 120 I HN -0.037 nan 8.210 nan 0.000 0.413 121 V N -1.654 118.213 119.914 -0.079 0.000 2.548 121 V HA -0.184 3.938 4.120 0.003 0.000 0.249 121 V C 2.253 178.217 176.094 -0.216 0.000 1.055 121 V CA 1.338 63.520 62.300 -0.197 0.000 1.065 121 V CB -0.840 30.701 31.823 -0.470 0.000 0.681 121 V HN 0.330 nan 8.190 nan 0.000 0.462 122 K N 0.434 120.773 120.400 -0.102 0.000 2.097 122 K HA -0.054 4.268 4.320 0.003 0.000 0.206 122 K C 2.178 178.835 176.600 0.095 0.000 1.049 122 K CA 1.636 57.916 56.287 -0.010 0.000 0.933 122 K CB -0.411 32.089 32.500 0.001 0.000 0.717 122 K HN 0.493 nan 8.250 nan 0.000 0.442 123 V N 1.644 121.610 119.914 0.087 0.000 2.358 123 V HA -0.258 3.864 4.120 0.003 0.000 0.246 123 V C 2.170 178.372 176.094 0.181 0.000 1.047 123 V CA 1.671 64.099 62.300 0.214 0.000 1.035 123 V CB -0.461 31.438 31.823 0.127 0.000 0.658 123 V HN 0.346 nan 8.190 nan 0.000 0.452 124 Q N -0.191 119.701 119.800 0.154 0.000 2.124 124 Q HA -0.266 4.076 4.340 0.003 0.000 0.202 124 Q C 2.304 178.452 176.000 0.246 0.000 0.977 124 Q CA 1.773 57.727 55.803 0.251 0.000 0.850 124 Q CB -0.241 28.772 28.738 0.458 0.000 0.901 124 Q HN 0.453 nan 8.270 nan 0.000 0.429 125 K N 0.988 121.404 120.400 0.028 0.000 2.057 125 K HA -0.126 4.197 4.320 0.003 0.000 0.207 125 K C 1.824 178.374 176.600 -0.084 0.000 1.049 125 K CA 1.472 57.634 56.287 -0.207 0.000 0.931 125 K CB -0.442 31.618 32.500 -0.734 0.000 0.714 125 K HN 0.194 nan 8.250 nan 0.000 0.440 126 A N 0.481 123.289 122.820 -0.019 0.000 1.930 126 A HA -0.093 4.229 4.320 0.003 0.000 0.217 126 A C 2.088 179.660 177.584 -0.020 0.000 1.175 126 A CA 1.526 53.528 52.037 -0.058 0.000 0.627 126 A CB -0.684 18.230 19.000 -0.142 0.000 0.815 126 A HN 0.380 nan 8.150 nan 0.000 0.443 127 L N -0.157 121.080 121.223 0.024 0.000 2.017 127 L HA -0.099 4.243 4.340 0.003 0.000 0.208 127 L C 2.202 179.083 176.870 0.018 0.000 1.073 127 L CA 1.752 56.587 54.840 -0.009 0.000 0.745 127 L CB -0.482 41.552 42.059 -0.041 0.000 0.894 127 L HN 0.387 nan 8.230 nan 0.000 0.432 128 L N -0.775 120.484 121.223 0.061 0.000 2.141 128 L HA -0.177 4.166 4.340 0.003 0.000 0.209 128 L C 2.498 179.432 176.870 0.107 0.000 1.094 128 L CA 1.250 56.154 54.840 0.107 0.000 0.763 128 L CB -0.606 41.575 42.059 0.203 0.000 0.908 128 L HN 0.373 nan 8.230 nan 0.000 0.437 129 E N -0.643 119.601 120.200 0.074 0.000 2.051 129 E HA -0.288 4.064 4.350 0.003 0.000 0.192 129 E C 2.051 178.679 176.600 0.046 0.000 0.991 129 E CA 1.461 57.895 56.400 0.057 0.000 0.799 129 E CB -0.170 29.537 29.700 0.011 0.000 0.748 129 E HN 0.478 nan 8.360 nan 0.000 0.449 130 H N 0.648 119.694 119.070 -0.040 0.000 2.352 130 H HA -0.062 4.496 4.556 0.003 0.000 0.299 130 H C 1.703 177.020 175.328 -0.018 0.000 1.097 130 H CA 1.404 57.427 56.048 -0.041 0.000 1.311 130 H CB -0.071 29.651 29.762 -0.068 0.000 1.377 130 H HN 0.063 nan 8.280 nan 0.000 0.504 131 L N -0.613 120.551 121.223 -0.099 0.000 2.599 131 L HA 0.144 4.486 4.340 0.003 0.000 0.230 131 L C 1.482 178.318 176.870 -0.056 0.000 1.141 131 L CA 0.485 55.266 54.840 -0.099 0.000 0.877 131 L CB -0.112 41.958 42.059 0.019 0.000 1.009 131 L HN 0.655 nan 8.230 nan 0.000 0.447 132 G N 1.071 109.848 108.800 -0.039 0.000 2.198 132 G HA2 -0.243 3.719 3.960 0.003 0.000 0.257 132 G HA3 -0.243 3.719 3.960 0.003 0.000 0.257 132 G C 0.081 174.990 174.900 0.017 0.000 1.042 132 G CA -0.296 44.794 45.100 -0.016 0.000 0.791 132 G HN 0.177 nan 8.290 nan 0.000 0.502 133 I N 1.861 122.473 120.570 0.070 0.000 2.307 133 I HA 0.300 4.472 4.170 0.003 0.000 0.289 133 I C 1.433 177.629 176.117 0.132 0.000 1.021 133 I CA 0.370 61.721 61.300 0.085 0.000 1.224 133 I CB 0.990 39.070 38.000 0.134 0.000 1.376 133 I HN 0.294 nan 8.210 nan 0.000 0.470 134 S N 4.386 120.097 115.700 0.019 0.000 2.524 134 S HA 0.147 4.619 4.470 0.003 0.000 0.215 134 S C 0.325 174.696 174.600 -0.383 0.000 0.986 134 S CA 0.033 58.240 58.200 0.010 0.000 0.911 134 S CB -0.019 63.205 63.200 0.040 0.000 0.805 134 S HN 0.762 nan 8.310 nan 0.000 0.501 135 H N -0.774 117.908 119.070 -0.647 0.000 3.064 135 H HA 0.647 5.205 4.556 0.003 0.000 0.352 135 H C -1.869 173.128 175.328 -0.551 0.000 1.260 135 H CA -0.688 54.847 56.048 -0.855 0.000 1.160 135 H CB 1.138 30.654 29.762 -0.411 0.000 1.879 135 H HN 0.150 nan 8.280 nan 0.000 0.544 136 L N 3.783 124.489 121.223 -0.861 0.000 2.346 136 L HA 0.361 4.704 4.340 0.003 0.000 0.274 136 L C 0.947 177.661 176.870 -0.261 0.000 1.007 136 L CA -0.879 53.728 54.840 -0.387 0.000 0.818 136 L CB 1.882 43.757 42.059 -0.306 0.000 1.284 136 L HN 0.624 nan 8.230 nan 0.000 0.424 137 K N 2.389 122.735 120.400 -0.090 0.000 2.057 137 K HA 0.147 4.469 4.320 0.003 0.000 0.206 137 K C 0.174 176.718 176.600 -0.094 0.000 1.050 137 K CA 1.414 57.684 56.287 -0.029 0.000 0.935 137 K CB 0.258 32.772 32.500 0.025 0.000 0.715 137 K HN 0.709 nan 8.250 nan 0.000 0.439 138 A N -0.613 122.113 122.820 -0.157 0.000 2.610 138 A HA 0.634 4.956 4.320 0.003 0.000 0.291 138 A C -1.467 176.006 177.584 -0.186 0.000 1.086 138 A CA -0.856 51.084 52.037 -0.163 0.000 0.677 138 A CB 1.025 19.914 19.000 -0.185 0.000 1.278 138 A HN 0.109 nan 8.150 nan 0.000 0.414 139 I N 1.232 121.694 120.570 -0.181 0.000 2.465 139 I HA 0.586 4.758 4.170 0.003 0.000 0.291 139 I C -0.800 175.239 176.117 -0.131 0.000 1.014 139 I CA -0.488 60.687 61.300 -0.208 0.000 1.093 139 I CB 1.908 39.715 38.000 -0.322 0.000 1.267 139 I HN 0.655 nan 8.210 nan 0.000 0.431 140 I N 4.387 124.922 120.570 -0.058 0.000 2.582 140 I HA 0.852 5.024 4.170 0.003 0.000 0.292 140 I C -0.720 175.441 176.117 0.074 0.000 1.066 140 I CA -0.069 61.244 61.300 0.022 0.000 1.053 140 I CB 2.017 40.074 38.000 0.095 0.000 1.241 140 I HN 0.698 nan 8.210 nan 0.000 0.421 141 G N 4.108 112.911 108.800 0.005 0.000 2.703 141 G HA2 0.602 4.564 3.960 0.003 0.000 0.294 141 G HA3 0.602 4.564 3.960 0.003 0.000 0.294 141 G C -1.448 173.270 174.900 -0.303 0.000 1.451 141 G CA -0.483 44.563 45.100 -0.090 0.000 0.869 141 G HN 0.863 nan 8.290 nan 0.000 0.516 142 G N -0.624 107.800 108.800 -0.626 0.000 2.432 142 G HA2 0.695 4.657 3.960 0.003 0.000 0.331 142 G HA3 0.695 4.657 3.960 0.003 0.000 0.331 142 G C 0.442 174.756 174.900 -0.977 0.000 1.170 142 G CA 0.919 45.223 45.100 -1.326 0.000 0.943 142 G HN 1.990 nan 8.290 nan 0.000 0.483 143 S N 0.031 115.249 115.700 -0.805 0.000 3.961 143 S HA -0.344 4.128 4.470 0.003 0.000 0.627 143 S C 1.457 175.942 174.600 -0.192 0.000 2.148 143 S CA 1.436 59.450 58.200 -0.309 0.000 4.099 143 S CB -1.626 61.631 63.200 0.096 0.000 0.219 143 S HN 1.539 nan 8.310 nan 0.000 0.744 144 F N 2.724 122.596 119.950 -0.130 0.000 2.236 144 F HA 0.079 4.608 4.527 0.003 0.000 0.302 144 F C 2.174 177.838 175.800 -0.227 0.000 1.073 144 F CA 2.531 60.438 58.000 -0.155 0.000 1.336 144 F CB -1.069 37.876 39.000 -0.092 0.000 1.040 144 F HN 0.489 nan 8.300 nan 0.000 0.507 145 G N -0.312 108.324 108.800 -0.274 0.000 2.422 145 G HA2 -0.007 3.956 3.960 0.003 0.000 0.218 145 G HA3 -0.007 3.956 3.960 0.003 0.000 0.218 145 G C 1.276 175.975 174.900 -0.334 0.000 1.140 145 G CA 0.487 45.380 45.100 -0.344 0.000 0.775 145 G HN 0.689 nan 8.290 nan 0.000 0.545 149 A N 1.624 124.407 122.820 -0.061 0.000 1.877 149 A HA -0.200 4.122 4.320 0.003 0.000 0.216 149 A C 1.712 179.328 177.584 0.053 0.000 1.186 149 A CA 1.820 53.850 52.037 -0.011 0.000 0.620 149 A CB -0.798 18.120 19.000 -0.137 0.000 0.822 149 A HN 0.457 nan 8.150 nan 0.000 0.443 150 N N -0.768 117.942 118.700 0.017 0.000 2.061 150 N HA -0.266 4.476 4.740 0.003 0.000 0.193 150 N C 1.954 177.585 175.510 0.201 0.000 1.030 150 N CA 1.989 55.136 53.050 0.162 0.000 0.856 150 N CB -0.132 38.477 38.487 0.203 0.000 1.023 150 N HN 0.486 nan 8.380 nan 0.000 0.424 151 Q N 0.020 119.913 119.800 0.155 0.000 2.119 151 Q HA -0.089 4.253 4.340 0.003 0.000 0.201 151 Q C 1.692 177.769 176.000 0.129 0.000 0.972 151 Q CA 1.606 57.503 55.803 0.156 0.000 0.847 151 Q CB -0.576 28.223 28.738 0.102 0.000 0.903 151 Q HN 0.422 nan 8.270 nan 0.000 0.433 152 W N 0.118 121.456 121.300 0.063 0.000 2.338 152 W HA -0.167 4.494 4.660 0.002 0.000 0.304 152 W C 2.323 178.925 176.519 0.137 0.000 1.212 152 W CA 1.869 59.300 57.345 0.144 0.000 1.264 152 W CB -0.550 28.967 29.460 0.094 0.000 1.142 152 W HN 0.262 nan 8.180 nan 0.000 0.512 153 A N -0.349 122.678 122.820 0.346 0.000 1.972 153 A HA -0.169 4.153 4.320 0.003 0.000 0.219 153 A C 1.824 179.511 177.584 0.172 0.000 1.169 153 A CA 1.761 53.953 52.037 0.258 0.000 0.635 153 A CB -0.765 18.387 19.000 0.253 0.000 0.810 153 A HN 0.348 nan 8.150 nan 0.000 0.446 154 I N -0.900 119.731 120.570 0.101 0.000 2.296 154 I HA -0.100 4.072 4.170 0.003 0.000 0.242 154 I C 1.663 177.727 176.117 -0.088 0.000 1.087 154 I CA 1.073 62.352 61.300 -0.035 0.000 1.393 154 I CB -0.277 37.671 38.000 -0.087 0.000 1.093 154 I HN 0.139 nan 8.210 nan 0.000 0.421 155 D N 0.113 120.418 120.400 -0.158 0.000 2.183 155 D HA -0.094 4.548 4.640 0.003 0.000 0.203 155 D C 0.068 175.945 176.300 -0.704 0.000 0.969 155 D CA 1.396 55.108 54.000 -0.480 0.000 0.842 155 D CB 0.119 40.418 40.800 -0.835 0.000 0.957 155 D HN 0.334 nan 8.370 nan 0.000 0.484 156 Y N -0.672 119.651 120.300 0.038 0.000 2.511 156 Y HA 0.273 4.824 4.550 0.003 0.000 0.356 156 Y C -1.760 174.273 175.900 0.221 0.000 1.002 156 Y CA -1.910 56.252 58.100 0.103 0.000 1.127 156 Y CB 1.266 39.739 38.460 0.022 0.000 1.137 156 Y HN -0.098 nan 8.280 nan 0.000 0.652 157 P HA -0.120 nan 4.420 nan 0.000 0.220 157 P C 0.420 177.863 177.300 0.238 0.000 1.148 157 P CA 1.579 64.801 63.100 0.204 0.000 0.803 157 P CB 0.533 32.305 31.700 0.120 0.000 0.782 158 D N -2.078 118.489 120.400 0.278 0.000 2.402 158 D HA 0.111 4.753 4.640 0.003 0.000 0.216 158 D C 0.386 176.895 176.300 0.348 0.000 1.128 158 D CA -0.231 53.934 54.000 0.275 0.000 0.833 158 D CB 0.006 40.941 40.800 0.225 0.000 0.971 158 D HN 0.145 nan 8.370 nan 0.000 0.503 162 N N 0.656 119.359 118.700 0.004 0.000 2.238 162 N HA 0.557 5.299 4.740 0.003 0.000 0.302 162 N C -1.120 174.356 175.510 -0.057 0.000 1.072 162 N CA -0.565 52.481 53.050 -0.006 0.000 0.792 162 N CB 2.576 41.050 38.487 -0.022 0.000 1.425 162 N HN -0.102 nan 8.380 nan 0.000 0.478 163 I N 2.143 122.662 120.570 -0.086 0.000 2.406 163 I HA 0.354 4.526 4.170 0.003 0.000 0.290 163 I C -0.698 175.268 176.117 -0.252 0.000 0.999 163 I CA -0.735 60.428 61.300 -0.227 0.000 1.124 163 I CB 1.639 39.383 38.000 -0.427 0.000 1.289 163 I HN 0.292 nan 8.210 nan 0.000 0.441 164 V N 6.236 126.033 119.914 -0.194 0.000 2.325 164 V HA 0.331 4.453 4.120 0.003 0.000 0.280 164 V C -0.015 176.008 176.094 -0.119 0.000 1.016 164 V CA -0.689 61.550 62.300 -0.102 0.000 0.818 164 V CB 1.483 33.293 31.823 -0.021 0.000 1.019 164 V HN 0.664 nan 8.190 nan 0.000 0.434 165 N N 5.770 124.389 118.700 -0.136 0.000 2.501 165 N HA 0.429 5.171 4.740 0.003 0.000 0.245 165 N C -0.945 174.534 175.510 -0.052 0.000 0.974 165 N CA -0.333 52.643 53.050 -0.123 0.000 0.941 165 N CB 1.059 39.489 38.487 -0.095 0.000 1.122 165 N HN 0.615 nan 8.380 nan 0.000 0.507 166 L N 3.323 124.465 121.223 -0.134 0.000 2.257 166 L HA 0.371 4.713 4.340 0.003 0.000 0.290 166 L C 0.491 177.182 176.870 -0.298 0.000 1.044 166 L CA -0.881 53.893 54.840 -0.111 0.000 0.810 166 L CB 0.902 42.892 42.059 -0.115 0.000 1.193 166 L HN 0.587 nan 8.230 nan 0.000 0.425 167 C N 2.474 121.702 119.300 -0.119 0.000 4.300 167 C HA -0.126 4.336 4.460 0.003 0.000 0.304 167 C C 0.797 175.583 174.990 -0.340 0.000 1.367 167 C CA 0.738 59.698 59.018 -0.097 0.000 2.032 167 C CB -3.132 24.590 27.740 -0.030 0.000 1.285 167 C HN 1.015 nan 8.230 nan 0.000 0.737 168 S N -0.775 114.693 115.700 -0.387 0.000 2.564 168 S HA 0.887 5.359 4.470 0.003 0.000 0.274 168 S C -0.468 174.028 174.600 -0.174 0.000 1.124 168 S CA 0.226 57.973 58.200 -0.755 0.000 0.869 168 S CB 2.169 64.965 63.200 -0.673 0.000 1.105 168 S HN 1.389 nan 8.310 nan 0.000 0.472 169 S N 0.906 116.657 115.700 0.085 0.000 2.704 169 S HA 0.571 5.043 4.470 0.003 0.000 0.305 169 S C 1.241 176.020 174.600 0.297 0.000 1.107 169 S CA -0.680 57.704 58.200 0.307 0.000 0.993 169 S CB 0.574 64.066 63.200 0.487 0.000 1.110 169 S HN 1.233 nan 8.310 nan 0.000 0.534 170 I N -2.643 118.057 120.570 0.216 0.000 3.251 170 I HA 0.330 4.502 4.170 0.003 0.000 0.277 170 I C -0.861 175.168 176.117 -0.147 0.000 1.268 170 I CA 0.170 61.525 61.300 0.091 0.000 1.449 170 I CB -0.239 37.722 38.000 -0.066 0.000 1.083 170 I HN 0.420 nan 8.210 nan 0.000 0.464 171 Y N 0.089 120.581 120.300 0.319 0.000 2.442 171 Y HA 0.497 5.049 4.550 0.002 0.000 0.344 171 Y C -0.488 175.658 175.900 0.410 0.000 0.976 171 Y CA -1.309 56.972 58.100 0.302 0.000 1.040 171 Y CB 1.280 39.839 38.460 0.166 0.000 1.228 171 Y HN -0.149 nan 8.280 nan 0.000 0.451 172 F N 2.721 122.887 119.950 0.359 0.000 2.429 172 F HA 0.314 4.842 4.527 0.003 0.000 0.348 172 F C 0.835 176.699 175.800 0.107 0.000 1.109 172 F CA -0.771 57.331 58.000 0.169 0.000 1.232 172 F CB 0.755 39.828 39.000 0.123 0.000 1.157 172 F HN 0.509 nan 8.300 nan 0.000 0.564 173 S N 3.909 119.492 115.700 -0.195 0.000 2.600 173 S HA 0.456 4.928 4.470 0.003 0.000 0.265 173 S C 1.120 175.613 174.600 -0.178 0.000 1.325 173 S CA -0.349 57.758 58.200 -0.156 0.000 1.002 173 S CB 1.141 64.225 63.200 -0.194 0.000 0.921 173 S HN 0.901 nan 8.310 nan 0.000 0.554 174 A N 0.893 123.649 122.820 -0.106 0.000 1.892 174 A HA -0.162 4.160 4.320 0.003 0.000 0.218 174 A C 2.174 179.668 177.584 -0.150 0.000 1.188 174 A CA 1.951 53.926 52.037 -0.103 0.000 0.631 174 A CB -1.343 17.607 19.000 -0.084 0.000 0.822 174 A HN 1.031 nan 8.150 nan 0.000 0.447 175 E N -0.312 119.789 120.200 -0.166 0.000 2.077 175 E HA -0.104 4.248 4.350 0.003 0.000 0.193 175 E C 2.132 178.619 176.600 -0.188 0.000 0.989 175 E CA 1.035 57.326 56.400 -0.182 0.000 0.800 175 E CB -0.273 29.365 29.700 -0.103 0.000 0.746 175 E HN 0.535 nan 8.360 nan 0.000 0.452 176 A N 1.030 123.658 122.820 -0.320 0.000 1.933 176 A HA -0.150 4.172 4.320 0.003 0.000 0.218 176 A C 2.153 179.568 177.584 -0.280 0.000 1.175 176 A CA 1.233 52.943 52.037 -0.546 0.000 0.628 176 A CB -0.616 17.368 19.000 -1.694 0.000 0.814 176 A HN 0.341 nan 8.150 nan 0.000 0.444 177 I N -0.160 120.301 120.570 -0.183 0.000 2.163 177 I HA -0.261 3.911 4.170 0.003 0.000 0.243 177 I C 2.725 178.873 176.117 0.052 0.000 1.085 177 I CA 1.205 62.564 61.300 0.099 0.000 1.347 177 I CB -0.689 37.349 38.000 0.064 0.000 1.044 177 I HN 0.403 nan 8.210 nan 0.000 0.408 178 G N 0.769 109.522 108.800 -0.079 0.000 2.476 178 G HA2 -0.282 3.680 3.960 0.003 0.000 0.218 178 G HA3 -0.282 3.680 3.960 0.003 0.000 0.218 178 G C 1.481 176.309 174.900 -0.120 0.000 1.164 178 G CA 0.832 45.847 45.100 -0.141 0.000 0.768 178 G HN 0.227 nan 8.290 nan 0.000 0.560 179 F N 1.392 121.330 119.950 -0.020 0.000 2.134 179 F HA -0.052 4.477 4.527 0.003 0.000 0.299 179 F C 2.616 178.426 175.800 0.017 0.000 1.097 179 F CA 1.384 59.370 58.000 -0.023 0.000 1.264 179 F CB -0.571 38.389 39.000 -0.068 0.000 1.001 179 F HN 0.056 nan 8.300 nan 0.000 0.479 180 N N -0.902 117.945 118.700 0.245 0.000 2.104 180 N HA -0.221 4.521 4.740 0.003 0.000 0.190 180 N C 1.805 177.390 175.510 0.125 0.000 1.024 180 N CA 1.454 54.605 53.050 0.169 0.000 0.853 180 N CB -0.599 38.010 38.487 0.204 0.000 1.008 180 N HN 0.319 nan 8.380 nan 0.000 0.424 181 H N 0.431 119.517 119.070 0.027 0.000 2.321 181 H HA 0.072 4.630 4.556 0.003 0.000 0.300 181 H C 0.533 175.851 175.328 -0.016 0.000 1.087 181 H CA 0.888 56.931 56.048 -0.008 0.000 1.319 181 H CB -0.440 29.304 29.762 -0.031 0.000 1.379 181 H HN -0.129 nan 8.280 nan 0.000 0.501 185 Q N 1.163 120.837 119.800 -0.210 0.000 2.167 185 Q HA 0.065 4.407 4.340 0.003 0.000 0.202 185 Q C 1.923 177.812 176.000 -0.185 0.000 0.970 185 Q CA 1.844 57.508 55.803 -0.230 0.000 0.855 185 Q CB -0.139 28.411 28.738 -0.313 0.000 0.911 185 Q HN 0.374 nan 8.270 nan 0.000 0.438 186 A N 0.391 123.123 122.820 -0.147 0.000 1.902 186 A HA -0.131 4.191 4.320 0.003 0.000 0.217 186 A C 2.449 179.949 177.584 -0.140 0.000 1.181 186 A CA 1.617 53.584 52.037 -0.117 0.000 0.623 186 A CB -0.634 18.318 19.000 -0.079 0.000 0.818 186 A HN 0.209 nan 8.150 nan 0.000 0.443 187 V N -0.048 119.769 119.914 -0.161 0.000 2.270 187 V HA -0.227 3.895 4.120 0.003 0.000 0.245 187 V C 2.389 178.187 176.094 -0.494 0.000 1.043 187 V CA 2.009 64.169 62.300 -0.232 0.000 1.014 187 V CB -0.621 31.113 31.823 -0.148 0.000 0.645 187 V HN 0.566 nan 8.190 nan 0.000 0.447 188 I N 0.470 120.670 120.570 -0.618 0.000 2.493 188 I HA -0.167 4.005 4.170 0.003 0.000 0.254 188 I C 1.867 177.770 176.117 -0.356 0.000 1.160 188 I CA 1.203 61.969 61.300 -0.890 0.000 1.445 188 I CB -0.338 37.343 38.000 -0.531 0.000 1.086 188 I HN 0.362 nan 8.210 nan 0.000 0.433 189 N N 0.380 118.955 118.700 -0.209 0.000 2.398 189 N HA -0.047 4.695 4.740 0.003 0.000 0.188 189 N C 0.341 175.823 175.510 -0.046 0.000 1.122 189 N CA 0.196 53.194 53.050 -0.086 0.000 0.866 189 N CB -0.025 38.413 38.487 -0.081 0.000 0.970 189 N HN 0.336 nan 8.380 nan 0.000 0.462 190 D N 2.381 122.745 120.400 -0.059 0.000 2.458 190 D HA -0.002 4.640 4.640 0.003 0.000 0.243 190 D C -1.368 174.962 176.300 0.050 0.000 1.146 190 D CA -1.290 52.702 54.000 -0.013 0.000 0.877 190 D CB 1.699 42.483 40.800 -0.026 0.000 1.176 190 D HN 0.075 nan 8.370 nan 0.000 0.461 191 P HA -0.089 nan 4.420 nan 0.000 0.225 191 P C 0.133 177.469 177.300 0.059 0.000 1.148 191 P CA 1.004 64.130 63.100 0.044 0.000 0.779 191 P CB 0.188 31.900 31.700 0.021 0.000 0.780 192 N N -1.808 116.925 118.700 0.054 0.000 2.236 192 N HA 0.070 4.812 4.740 0.003 0.000 0.196 192 N C 1.074 176.637 175.510 0.088 0.000 1.114 192 N CA -0.309 52.766 53.050 0.042 0.000 0.859 192 N CB -0.436 38.042 38.487 -0.014 0.000 0.982 192 N HN -0.059 nan 8.380 nan 0.000 0.493 193 F N 2.322 122.262 119.950 -0.018 0.000 2.171 193 F HA -0.112 4.417 4.527 0.003 0.000 0.300 193 F C 0.927 176.820 175.800 0.155 0.000 1.090 193 F CA 0.902 58.932 58.000 0.050 0.000 1.293 193 F CB -0.193 38.831 39.000 0.041 0.000 1.013 193 F HN 0.026 nan 8.300 nan 0.000 0.486 194 N N 0.462 119.188 118.700 0.044 0.000 2.716 194 N HA -0.200 4.542 4.740 0.003 0.000 0.250 194 N C 0.746 176.133 175.510 -0.206 0.000 1.033 194 N CA 1.110 54.129 53.050 -0.051 0.000 0.727 194 N CB -1.400 37.067 38.487 -0.033 0.000 0.950 194 N HN 0.840 nan 8.380 nan 0.000 0.541 195 G N -1.728 106.941 108.800 -0.218 0.000 2.180 195 G HA2 -0.062 3.900 3.960 0.003 0.000 0.263 195 G HA3 -0.062 3.900 3.960 0.003 0.000 0.263 195 G C 1.506 176.070 174.900 -0.560 0.000 0.989 195 G CA 1.121 46.102 45.100 -0.199 0.000 0.692 195 G HN 1.837 nan 8.290 nan 0.000 0.526 196 G N -1.281 106.752 108.800 -1.279 0.000 2.218 196 G HA2 -0.192 3.770 3.960 0.003 0.000 0.216 196 G HA3 -0.192 3.770 3.960 0.003 0.000 0.216 196 G C -0.002 174.529 174.900 -0.617 0.000 0.994 196 G CA 0.499 45.048 45.100 -0.918 0.000 0.637 196 G HN 0.801 nan 8.290 nan 0.000 0.505 197 D N 0.976 121.120 120.400 -0.427 0.000 2.781 197 D HA 0.401 5.043 4.640 0.003 0.000 0.254 197 D C 0.877 177.015 176.300 -0.271 0.000 1.213 197 D CA -0.273 53.554 54.000 -0.288 0.000 0.994 197 D CB -0.249 40.484 40.800 -0.111 0.000 1.019 197 D HN 0.659 nan 8.370 nan 0.000 0.514 198 Y N -2.040 118.050 120.300 -0.351 0.000 2.467 198 Y HA 0.203 4.755 4.550 0.003 0.000 0.250 198 Y C 1.150 176.891 175.900 -0.265 0.000 1.155 198 Y CA -0.646 57.268 58.100 -0.310 0.000 1.249 198 Y CB -0.721 37.535 38.460 -0.340 0.000 1.146 198 Y HN -0.033 nan 8.280 nan 0.000 0.524 199 Y N 1.384 121.621 120.300 -0.105 0.000 2.439 199 Y HA -0.005 4.547 4.550 0.003 0.000 0.292 199 Y C 1.511 177.421 175.900 0.017 0.000 1.130 199 Y CA 1.229 59.315 58.100 -0.023 0.000 1.254 199 Y CB -0.030 38.352 38.460 -0.129 0.000 1.000 199 Y HN 0.309 nan 8.280 nan 0.000 0.554 200 E N -0.659 119.614 120.200 0.121 0.000 2.474 200 E HA 0.183 4.535 4.350 0.003 0.000 0.195 200 E C 1.251 177.886 176.600 0.059 0.000 1.039 200 E CA 0.202 56.648 56.400 0.076 0.000 0.881 200 E CB 0.331 30.059 29.700 0.048 0.000 0.970 200 E HN 0.407 nan 8.360 nan 0.000 0.486 201 G N 0.069 108.908 108.800 0.065 0.000 3.252 201 G HA2 0.210 4.172 3.960 0.003 0.000 0.181 201 G HA3 0.210 4.172 3.960 0.003 0.000 0.181 201 G C -0.502 174.426 174.900 0.047 0.000 1.187 201 G CA -0.460 44.669 45.100 0.048 0.000 0.886 201 G HN -0.079 nan 8.290 nan 0.000 0.615 202 T N 3.218 117.787 114.554 0.025 0.000 2.832 202 T HA 0.460 4.812 4.350 0.003 0.000 0.296 202 T C -2.116 172.560 174.700 -0.039 0.000 0.968 202 T CA -0.484 61.615 62.100 -0.002 0.000 1.107 202 T CB 1.553 70.416 68.868 -0.008 0.000 0.916 202 T HN 0.305 nan 8.240 nan 0.000 0.517 203 P HA 0.260 nan 4.420 nan 0.000 0.276 203 P C -2.661 174.464 177.300 -0.292 0.000 1.252 203 P CA -2.057 60.869 63.100 -0.290 0.000 0.802 203 P CB 0.063 31.622 31.700 -0.234 0.000 1.035 204 P HA 0.093 nan 4.420 nan 0.000 0.226 204 P C -0.029 177.170 177.300 -0.167 0.000 1.783 204 P CA 0.110 63.075 63.100 -0.224 0.000 0.980 204 P CB -0.289 31.313 31.700 -0.163 0.000 1.967 205 D N 0.622 120.942 120.400 -0.134 0.000 2.144 205 D HA -0.140 4.502 4.640 0.003 0.000 0.200 205 D C 1.951 178.209 176.300 -0.071 0.000 0.978 205 D CA 1.426 55.368 54.000 -0.097 0.000 0.833 205 D CB -0.066 40.687 40.800 -0.077 0.000 0.961 205 D HN 0.367 nan 8.370 nan 0.000 0.470 206 Q N -0.012 119.750 119.800 -0.063 0.000 2.020 206 Q HA -0.061 4.281 4.340 0.003 0.000 0.202 206 Q C 2.322 178.286 176.000 -0.060 0.000 0.982 206 Q CA 1.524 57.296 55.803 -0.052 0.000 0.838 206 Q CB -0.364 28.349 28.738 -0.041 0.000 0.899 206 Q HN 0.298 nan 8.270 nan 0.000 0.423 207 G N 0.794 109.553 108.800 -0.069 0.000 2.402 207 G HA2 -0.240 3.722 3.960 0.003 0.000 0.216 207 G HA3 -0.240 3.722 3.960 0.003 0.000 0.216 207 G C 1.368 176.223 174.900 -0.076 0.000 1.162 207 G CA 0.566 45.619 45.100 -0.078 0.000 0.777 207 G HN 0.212 nan 8.290 nan 0.000 0.539 208 L N 1.032 122.210 121.223 -0.076 0.000 2.056 208 L HA 0.044 4.386 4.340 0.003 0.000 0.207 208 L C 2.919 179.742 176.870 -0.079 0.000 1.078 208 L CA 2.345 57.137 54.840 -0.079 0.000 0.749 208 L CB -0.752 41.272 42.059 -0.059 0.000 0.901 208 L HN 0.241 nan 8.230 nan 0.000 0.433 209 S N -0.626 115.043 115.700 -0.052 0.000 2.356 209 S HA -0.185 4.287 4.470 0.003 0.000 0.223 209 S C 2.075 176.618 174.600 -0.095 0.000 1.032 209 S CA 1.714 59.881 58.200 -0.055 0.000 1.005 209 S CB -0.435 62.737 63.200 -0.047 0.000 0.867 209 S HN 0.474 nan 8.310 nan 0.000 0.449 210 I N 1.732 122.253 120.570 -0.081 0.000 2.163 210 I HA -0.199 3.973 4.170 0.003 0.000 0.243 210 I C 2.852 178.916 176.117 -0.087 0.000 1.085 210 I CA 1.210 62.463 61.300 -0.079 0.000 1.347 210 I CB -0.611 37.350 38.000 -0.065 0.000 1.044 210 I HN 0.400 nan 8.210 nan 0.000 0.408 211 A N 0.589 123.362 122.820 -0.078 0.000 1.908 211 A HA -0.210 4.112 4.320 0.003 0.000 0.218 211 A C 1.760 179.281 177.584 -0.105 0.000 1.181 211 A CA 1.180 53.199 52.037 -0.031 0.000 0.627 211 A CB -0.496 18.548 19.000 0.073 0.000 0.818 211 A HN 0.321 nan 8.150 nan 0.000 0.445 218 T N -3.746 110.530 114.554 -0.463 0.000 3.044 218 T HA 0.079 4.431 4.350 0.003 0.000 0.250 218 T C 1.315 175.987 174.700 -0.047 0.000 1.081 218 T CA 0.557 62.418 62.100 -0.398 0.000 1.040 218 T CB -0.114 68.410 68.868 -0.572 0.000 0.962 218 T HN 0.149 nan 8.240 nan 0.000 0.506 219 Y N 1.485 121.797 120.300 0.021 0.000 2.517 219 Y HA 0.492 5.043 4.550 0.003 0.000 0.281 219 Y C 1.945 177.952 175.900 0.179 0.000 1.125 219 Y CA -0.988 57.205 58.100 0.156 0.000 1.283 219 Y CB -0.108 38.439 38.460 0.145 0.000 1.042 219 Y HN 0.220 nan 8.280 nan 0.000 0.547 220 R N -0.737 119.911 120.500 0.248 0.000 3.006 220 R HA 0.551 4.893 4.340 0.003 0.000 0.150 220 R C -0.158 176.195 176.300 0.089 0.000 1.285 220 R CA 0.007 56.206 56.100 0.165 0.000 0.813 220 R CB 0.146 30.508 30.300 0.103 0.000 1.582 220 R HN 0.032 nan 8.270 nan 0.000 0.441 221 T N -2.067 112.494 114.554 0.012 0.000 2.896 221 T HA 0.099 4.451 4.350 0.003 0.000 0.297 221 T C 0.522 175.214 174.700 -0.014 0.000 1.108 221 T CA -0.827 61.278 62.100 0.009 0.000 1.004 221 T CB 1.780 70.655 68.868 0.012 0.000 1.159 221 T HN 0.674 nan 8.240 nan 0.000 0.499 222 D N 0.746 121.143 120.400 -0.005 0.000 2.149 222 D HA -0.159 4.483 4.640 0.003 0.000 0.198 222 D C 1.825 178.114 176.300 -0.018 0.000 0.990 222 D CA 0.786 54.781 54.000 -0.008 0.000 0.839 222 D CB -0.060 40.739 40.800 -0.003 0.000 0.948 222 D HN 0.347 nan 8.370 nan 0.000 0.460 223 L N 0.837 122.046 121.223 -0.023 0.000 2.046 223 L HA -0.182 4.160 4.340 0.003 0.000 0.208 223 L C 2.533 179.360 176.870 -0.073 0.000 1.077 223 L CA 1.598 56.418 54.840 -0.034 0.000 0.747 223 L CB -0.935 41.112 42.059 -0.020 0.000 0.896 223 L HN -0.039 nan 8.230 nan 0.000 0.432 224 Q N -0.357 119.372 119.800 -0.118 0.000 2.084 224 Q HA -0.196 4.146 4.340 0.003 0.000 0.202 224 Q C 2.237 178.136 176.000 -0.169 0.000 0.978 224 Q CA 2.082 57.757 55.803 -0.214 0.000 0.844 224 Q CB -0.236 28.280 28.738 -0.370 0.000 0.898 224 Q HN 0.628 nan 8.270 nan 0.000 0.426 225 L N -0.105 121.070 121.223 -0.080 0.000 2.156 225 L HA -0.112 4.230 4.340 0.003 0.000 0.208 225 L C 2.541 179.418 176.870 0.012 0.000 1.095 225 L CA 0.857 55.701 54.840 0.007 0.000 0.770 225 L CB -0.586 41.525 42.059 0.086 0.000 0.914 225 L HN 0.141 nan 8.230 nan 0.000 0.439 226 A N 0.245 123.056 122.820 -0.015 0.000 1.933 226 A HA -0.203 4.119 4.320 0.003 0.000 0.218 226 A C 2.335 179.896 177.584 -0.039 0.000 1.175 226 A CA 1.557 53.588 52.037 -0.010 0.000 0.628 226 A CB -0.262 18.730 19.000 -0.014 0.000 0.814 226 A HN 0.307 nan 8.150 nan 0.000 0.444 227 K N -0.480 119.871 120.400 -0.082 0.000 2.062 227 K HA 0.029 4.351 4.320 0.003 0.000 0.205 227 K C 2.319 178.812 176.600 -0.179 0.000 1.051 227 K CA 1.022 57.246 56.287 -0.105 0.000 0.941 227 K CB -0.252 32.185 32.500 -0.105 0.000 0.719 227 K HN 0.425 nan 8.250 nan 0.000 0.440 228 A N 0.224 122.858 122.820 -0.309 0.000 1.897 228 A HA -0.060 4.262 4.320 0.003 0.000 0.215 228 A C 1.501 178.657 177.584 -0.712 0.000 1.181 228 A CA 1.349 53.007 52.037 -0.632 0.000 0.620 228 A CB -0.155 18.241 19.000 -1.005 0.000 0.821 228 A HN 0.215 nan 8.150 nan 0.000 0.443 229 F N -2.347 117.564 119.950 -0.065 0.000 2.658 229 F HA 0.401 4.930 4.527 0.003 0.000 0.293 229 F C 1.902 177.697 175.800 -0.010 0.000 0.986 229 F CA 0.081 58.061 58.000 -0.033 0.000 1.182 229 F CB -0.712 38.271 39.000 -0.028 0.000 0.965 229 F HN 0.429 nan 8.300 nan 0.000 0.659 230 G N 1.511 110.406 108.800 0.158 0.000 2.652 230 G HA2 -0.376 3.586 3.960 0.003 0.000 0.318 230 G HA3 -0.376 3.586 3.960 0.003 0.000 0.318 230 G C 0.825 175.778 174.900 0.089 0.000 1.295 230 G CA 0.638 45.790 45.100 0.087 0.000 0.999 230 G HN 0.380 nan 8.290 nan 0.000 0.548 231 R N 1.120 121.674 120.500 0.089 0.000 2.586 231 R HA 0.545 4.887 4.340 0.003 0.000 0.306 231 R C 1.035 177.526 176.300 0.318 0.000 1.079 231 R CA 0.295 56.473 56.100 0.131 0.000 1.083 231 R CB 0.225 30.588 30.300 0.105 0.000 1.306 231 R HN 0.768 nan 8.270 nan 0.000 0.567 232 A N 1.452 124.419 122.820 0.245 0.000 2.540 232 A HA 0.123 4.445 4.320 0.003 0.000 0.239 232 A C 0.658 178.372 177.584 0.216 0.000 1.061 232 A CA 0.195 52.352 52.037 0.200 0.000 0.758 232 A CB 0.166 19.270 19.000 0.173 0.000 0.991 232 A HN 0.321 nan 8.150 nan 0.000 0.502 233 T N 0.443 115.028 114.554 0.051 0.000 2.925 233 T HA 0.538 4.890 4.350 0.003 0.000 0.285 233 T C -0.134 174.450 174.700 -0.192 0.000 1.021 233 T CA -0.911 61.084 62.100 -0.175 0.000 1.042 233 T CB 1.146 69.767 68.868 -0.412 0.000 1.037 233 T HN 0.709 nan 8.240 nan 0.000 0.481 234 K N 1.137 121.366 120.400 -0.286 0.000 2.298 234 K HA 0.197 4.519 4.320 0.003 0.000 0.280 234 K C 1.620 178.062 176.600 -0.263 0.000 1.032 234 K CA -0.113 56.043 56.287 -0.218 0.000 0.958 234 K CB 0.603 32.986 32.500 -0.195 0.000 0.978 234 K HN 0.801 nan 8.250 nan 0.000 0.472 235 S N 2.335 117.934 115.700 -0.168 0.000 2.368 235 S HA -0.172 4.300 4.470 0.003 0.000 0.225 235 S C 0.254 174.751 174.600 -0.172 0.000 1.030 235 S CA 1.340 59.448 58.200 -0.153 0.000 0.999 235 S CB -0.292 62.852 63.200 -0.094 0.000 0.844 235 S HN 0.804 nan 8.310 nan 0.000 0.459 236 D N 0.944 121.249 120.400 -0.158 0.000 2.607 236 D HA 0.583 5.225 4.640 0.003 0.000 0.318 236 D C 0.415 176.612 176.300 -0.171 0.000 1.212 236 D CA -0.430 53.479 54.000 -0.152 0.000 0.861 236 D CB 0.338 41.080 40.800 -0.097 0.000 1.064 236 D HN 0.367 nan 8.370 nan 0.000 0.500 237 G N 0.134 108.776 108.800 -0.264 0.000 2.553 237 G HA2 0.492 4.454 3.960 0.003 0.000 0.278 237 G HA3 0.492 4.454 3.960 0.003 0.000 0.278 237 G C -0.195 174.588 174.900 -0.195 0.000 1.349 237 G CA -0.488 44.467 45.100 -0.242 0.000 1.037 237 G HN 0.575 nan 8.290 nan 0.000 0.508 238 S N -2.073 113.560 115.700 -0.112 0.000 2.546 238 S HA 0.487 4.960 4.470 0.003 0.000 0.274 238 S C 0.319 174.910 174.600 -0.015 0.000 1.121 238 S CA -0.678 57.446 58.200 -0.127 0.000 0.887 238 S CB 1.352 64.541 63.200 -0.018 0.000 1.094 238 S HN 0.265 nan 8.310 nan 0.000 0.474 239 F N 0.580 120.605 119.950 0.125 0.000 2.134 239 F HA 0.145 4.674 4.527 0.003 0.000 0.299 239 F C 1.743 177.833 175.800 0.483 0.000 1.097 239 F CA 1.171 59.259 58.000 0.146 0.000 1.264 239 F CB -0.254 38.687 39.000 -0.097 0.000 1.001 239 F HN 0.668 nan 8.300 nan 0.000 0.479 240 W N -0.183 121.226 121.300 0.182 0.000 3.290 240 W HA 0.280 4.942 4.660 0.004 0.000 0.287 240 W C 1.393 177.954 176.519 0.070 0.000 1.288 240 W CA 0.034 57.443 57.345 0.105 0.000 1.725 240 W CB -0.093 29.417 29.460 0.083 0.000 1.103 240 W HN -0.035 nan 8.180 nan 0.000 0.670 241 G N -0.170 108.805 108.800 0.292 0.000 3.286 241 G HA2 0.099 4.061 3.960 0.003 0.000 0.166 241 G HA3 0.099 4.061 3.960 0.003 0.000 0.166 241 G C -0.987 173.999 174.900 0.143 0.000 1.155 241 G CA -0.419 44.780 45.100 0.165 0.000 0.871 241 G HN -0.305 nan 8.290 nan 0.000 0.637 242 D N 0.217 120.672 120.400 0.092 0.000 2.325 242 D HA 0.292 4.934 4.640 0.003 0.000 0.251 242 D C -0.391 175.942 176.300 0.056 0.000 1.196 242 D CA -0.062 53.985 54.000 0.078 0.000 0.866 242 D CB 1.940 42.760 40.800 0.034 0.000 1.101 242 D HN 0.316 nan 8.370 nan 0.000 0.476 243 Y N 2.519 122.780 120.300 -0.065 0.000 2.594 243 Y HA 0.199 4.751 4.550 0.003 0.000 0.283 243 Y C 0.065 175.770 175.900 -0.325 0.000 1.140 243 Y CA 0.038 57.990 58.100 -0.247 0.000 1.261 243 Y CB 0.384 38.656 38.460 -0.312 0.000 1.358 243 Y HN 0.160 nan 8.280 nan 0.000 0.513 244 F N 1.383 121.402 119.950 0.114 0.000 2.377 244 F HA 0.209 4.738 4.527 0.004 0.000 0.328 244 F C 1.570 177.316 175.800 -0.089 0.000 1.094 244 F CA -0.547 57.459 58.000 0.011 0.000 1.093 244 F CB 0.843 39.889 39.000 0.075 0.000 1.214 244 F HN -0.044 nan 8.300 nan 0.000 0.518 245 Q N 0.909 120.760 119.800 0.085 0.000 2.135 245 Q HA -0.148 4.194 4.340 0.003 0.000 0.204 245 Q C 2.408 178.128 176.000 -0.468 0.000 0.981 245 Q CA 1.363 57.109 55.803 -0.095 0.000 0.856 245 Q CB -0.641 28.126 28.738 0.048 0.000 0.902 245 Q HN 0.666 nan 8.270 nan 0.000 0.425 246 V N 1.105 120.688 119.914 -0.551 0.000 2.490 246 V HA -0.265 3.857 4.120 0.003 0.000 0.250 246 V C 1.741 177.682 176.094 -0.256 0.000 1.061 246 V CA 1.915 63.757 62.300 -0.762 0.000 1.064 246 V CB -0.147 31.478 31.823 -0.330 0.000 0.670 246 V HN 0.386 nan 8.190 nan 0.000 0.461 247 E N -0.398 119.764 120.200 -0.063 0.000 2.072 247 E HA -0.169 4.183 4.350 0.003 0.000 0.190 247 E C 2.365 178.965 176.600 -0.001 0.000 0.982 247 E CA 1.331 57.743 56.400 0.019 0.000 0.803 247 E CB -0.307 29.464 29.700 0.118 0.000 0.755 247 E HN 0.591 nan 8.360 nan 0.000 0.453 248 S N 0.019 115.708 115.700 -0.018 0.000 2.382 248 S HA -0.209 4.263 4.470 0.003 0.000 0.228 248 S C 1.907 176.536 174.600 0.049 0.000 1.027 248 S CA 1.117 59.321 58.200 0.008 0.000 0.991 248 S CB -0.262 62.931 63.200 -0.010 0.000 0.823 248 S HN 0.417 nan 8.310 nan 0.000 0.469 249 Y N 1.739 121.957 120.300 -0.137 0.000 2.163 249 Y HA 0.013 4.564 4.550 0.003 0.000 0.288 249 Y C 1.853 177.787 175.900 0.057 0.000 1.136 249 Y CA 1.599 59.680 58.100 -0.032 0.000 1.147 249 Y CB -0.522 37.856 38.460 -0.137 0.000 0.987 249 Y HN 0.232 nan 8.280 nan 0.000 0.509 250 L N -0.741 120.407 121.223 -0.125 0.000 2.046 250 L HA -0.239 4.103 4.340 0.003 0.000 0.208 250 L C 2.561 179.345 176.870 -0.143 0.000 1.077 250 L CA 1.617 56.344 54.840 -0.188 0.000 0.747 250 L CB -0.746 41.279 42.059 -0.056 0.000 0.896 250 L HN 0.152 nan 8.230 nan 0.000 0.432 251 S N -1.195 114.473 115.700 -0.054 0.000 2.368 251 S HA -0.240 4.232 4.470 0.003 0.000 0.225 251 S C 1.863 176.458 174.600 -0.008 0.000 1.030 251 S CA 1.299 59.486 58.200 -0.022 0.000 0.999 251 S CB -0.437 62.773 63.200 0.016 0.000 0.844 251 S HN 0.409 nan 8.310 nan 0.000 0.459 252 Y N 2.315 122.553 120.300 -0.103 0.000 2.145 252 Y HA -0.189 4.363 4.550 0.003 0.000 0.286 252 Y C 2.507 178.342 175.900 -0.109 0.000 1.145 252 Y CA 1.648 59.701 58.100 -0.078 0.000 1.148 252 Y CB -0.270 38.166 38.460 -0.041 0.000 0.981 252 Y HN 0.145 nan 8.280 nan 0.000 0.507 253 Q N -0.202 119.530 119.800 -0.114 0.000 2.119 253 Q HA -0.072 4.270 4.340 0.003 0.000 0.201 253 Q C 2.537 178.445 176.000 -0.153 0.000 0.972 253 Q CA 1.232 56.920 55.803 -0.191 0.000 0.847 253 Q CB -0.980 27.550 28.738 -0.346 0.000 0.903 253 Q HN 0.661 nan 8.270 nan 0.000 0.433 254 G N 1.471 110.181 108.800 -0.151 0.000 2.440 254 G HA2 -0.306 3.656 3.960 0.003 0.000 0.218 254 G HA3 -0.306 3.656 3.960 0.003 0.000 0.218 254 G C 1.545 176.418 174.900 -0.044 0.000 1.154 254 G CA 1.129 46.168 45.100 -0.101 0.000 0.767 254 G HN 0.338 nan 8.290 nan 0.000 0.552 255 K N 0.506 120.846 120.400 -0.101 0.000 2.057 255 K HA -0.043 4.279 4.320 0.003 0.000 0.206 255 K C 2.400 178.922 176.600 -0.129 0.000 1.050 255 K CA 1.482 57.702 56.287 -0.111 0.000 0.935 255 K CB -0.190 32.227 32.500 -0.139 0.000 0.715 255 K HN 0.284 nan 8.250 nan 0.000 0.439 256 K N -0.219 120.054 120.400 -0.211 0.000 2.097 256 K HA -0.167 4.155 4.320 0.003 0.000 0.206 256 K C 1.930 178.517 176.600 -0.023 0.000 1.049 256 K CA 1.240 57.416 56.287 -0.185 0.000 0.933 256 K CB -0.236 32.096 32.500 -0.280 0.000 0.717 256 K HN 0.131 nan 8.250 nan 0.000 0.442 257 F N 1.794 121.663 119.950 -0.134 0.000 2.161 257 F HA -0.164 4.366 4.527 0.004 0.000 0.300 257 F C 1.456 177.229 175.800 -0.045 0.000 1.089 257 F CA 1.334 59.281 58.000 -0.088 0.000 1.282 257 F CB -0.123 38.791 39.000 -0.143 0.000 1.010 257 F HN -0.020 nan 8.300 nan 0.000 0.485 258 L N -0.149 121.033 121.223 -0.069 0.000 2.191 258 L HA -0.207 4.135 4.340 0.003 0.000 0.212 258 L C 2.089 178.875 176.870 -0.139 0.000 1.103 258 L CA 1.438 56.197 54.840 -0.135 0.000 0.769 258 L CB -0.813 41.202 42.059 -0.074 0.000 0.908 258 L HN 0.185 nan 8.230 nan 0.000 0.438 259 E N 0.438 120.571 120.200 -0.110 0.000 2.338 259 E HA -0.180 4.172 4.350 0.003 0.000 0.197 259 E C 1.803 178.350 176.600 -0.087 0.000 1.007 259 E CA 0.833 57.184 56.400 -0.082 0.000 0.849 259 E CB 0.081 29.745 29.700 -0.060 0.000 0.774 259 E HN 0.585 nan 8.360 nan 0.000 0.506 260 R N -1.160 119.259 120.500 -0.135 0.000 2.531 260 R HA 0.249 4.591 4.340 0.003 0.000 0.316 260 R C -0.212 176.007 176.300 -0.134 0.000 0.955 260 R CA -0.222 55.819 56.100 -0.099 0.000 1.120 260 R CB 0.380 30.668 30.300 -0.020 0.000 1.361 260 R HN -0.086 nan 8.270 nan 0.000 0.534 261 F N 0.900 120.561 119.950 -0.481 0.000 2.599 261 F HA 0.384 4.913 4.527 0.003 0.000 0.311 261 F C -1.331 174.299 175.800 -0.283 0.000 1.076 261 F CA -1.223 56.482 58.000 -0.491 0.000 0.937 261 F CB 2.450 40.799 39.000 -1.085 0.000 1.282 261 F HN -0.060 nan 8.300 nan 0.000 0.460 262 D N 2.169 122.423 120.400 -0.243 0.000 2.217 262 D HA 0.544 5.186 4.640 0.003 0.000 0.243 262 D C 0.515 176.965 176.300 0.250 0.000 1.054 262 D CA 0.013 54.030 54.000 0.028 0.000 0.838 262 D CB 2.047 42.859 40.800 0.020 0.000 1.162 262 D HN 0.627 nan 8.370 nan 0.000 0.472 263 A N 3.858 126.835 122.820 0.261 0.000 1.883 263 A HA -0.250 4.072 4.320 0.003 0.000 0.217 263 A C 1.793 179.663 177.584 0.478 0.000 1.186 263 A CA 1.718 53.948 52.037 0.323 0.000 0.624 263 A CB -0.856 18.230 19.000 0.143 0.000 0.822 263 A HN 0.823 nan 8.150 nan 0.000 0.444 264 N N -0.616 118.410 118.700 0.542 0.000 2.166 264 N HA -0.142 4.600 4.740 0.003 0.000 0.186 264 N C 2.046 177.813 175.510 0.430 0.000 1.019 264 N CA 1.244 54.597 53.050 0.504 0.000 0.856 264 N CB -0.141 38.604 38.487 0.430 0.000 0.993 264 N HN 0.487 nan 8.380 nan 0.000 0.426 265 S N -0.106 115.771 115.700 0.295 0.000 2.370 265 S HA -0.204 4.268 4.470 0.003 0.000 0.226 265 S C 1.815 176.687 174.600 0.453 0.000 1.033 265 S CA 1.006 59.330 58.200 0.206 0.000 1.011 265 S CB -0.411 62.737 63.200 -0.086 0.000 0.852 265 S HN 0.404 nan 8.310 nan 0.000 0.457 266 Y N 1.976 122.573 120.300 0.494 0.000 2.128 266 Y HA -0.069 4.483 4.550 0.004 0.000 0.284 266 Y C 2.009 178.042 175.900 0.222 0.000 1.154 266 Y CA 1.707 60.072 58.100 0.442 0.000 1.149 266 Y CB -0.460 38.243 38.460 0.404 0.000 0.976 266 Y HN 0.251 nan 8.280 nan 0.000 0.505 267 L N -1.254 120.153 121.223 0.306 0.000 2.017 267 L HA -0.302 4.040 4.340 0.003 0.000 0.208 267 L C 2.553 179.432 176.870 0.015 0.000 1.073 267 L CA 1.623 56.526 54.840 0.105 0.000 0.745 267 L CB -0.866 41.263 42.059 0.116 0.000 0.894 267 L HN 0.336 nan 8.230 nan 0.000 0.432 268 H N -0.042 119.106 119.070 0.130 0.000 2.353 268 H HA -0.088 4.470 4.556 0.003 0.000 0.300 268 H C 2.376 177.733 175.328 0.048 0.000 1.090 268 H CA 1.446 57.565 56.048 0.119 0.000 1.327 268 H CB 0.077 29.933 29.762 0.157 0.000 1.383 268 H HN 0.329 nan 8.280 nan 0.000 0.508 269 L N 0.249 121.537 121.223 0.108 0.000 2.156 269 L HA -0.116 4.226 4.340 0.003 0.000 0.208 269 L C 2.632 179.302 176.870 -0.334 0.000 1.095 269 L CA 0.378 55.146 54.840 -0.121 0.000 0.770 269 L CB -0.332 41.661 42.059 -0.110 0.000 0.914 269 L HN 0.160 nan 8.230 nan 0.000 0.439 270 L N -0.436 120.615 121.223 -0.286 0.000 2.042 270 L HA -0.229 4.113 4.340 0.003 0.000 0.210 270 L C 2.849 179.612 176.870 -0.178 0.000 1.076 270 L CA 1.018 55.676 54.840 -0.303 0.000 0.749 270 L CB -0.428 41.458 42.059 -0.287 0.000 0.893 270 L HN 0.214 nan 8.230 nan 0.000 0.432 271 R N 0.364 120.812 120.500 -0.087 0.000 2.092 271 R HA -0.061 4.281 4.340 0.003 0.000 0.231 271 R C 2.205 178.520 176.300 0.025 0.000 1.119 271 R CA 1.503 57.594 56.100 -0.015 0.000 0.970 271 R CB -0.797 29.502 30.300 -0.001 0.000 0.864 271 R HN 0.332 nan 8.270 nan 0.000 0.440 272 A N 0.625 123.469 122.820 0.040 0.000 1.908 272 A HA -0.143 4.179 4.320 0.003 0.000 0.218 272 A C 2.254 179.945 177.584 0.179 0.000 1.181 272 A CA 1.447 53.576 52.037 0.153 0.000 0.627 272 A CB -0.696 18.456 19.000 0.254 0.000 0.818 272 A HN 0.384 nan 8.150 nan 0.000 0.445 273 L N 0.168 121.358 121.223 -0.055 0.000 2.005 273 L HA -0.105 4.237 4.340 0.003 0.000 0.207 273 L C 1.245 178.006 176.870 -0.182 0.000 1.072 273 L CA 1.786 56.545 54.840 -0.135 0.000 0.744 273 L CB -0.678 41.068 42.059 -0.523 0.000 0.895 273 L HN 0.680 nan 8.230 nan 0.000 0.433 277 D N 8.635 128.664 120.400 -0.619 0.000 2.479 277 D HA 0.424 5.066 4.640 0.003 0.000 0.246 277 D C -2.409 173.508 176.300 -0.639 0.000 1.336 277 D CA -2.103 51.632 54.000 -0.442 0.000 0.967 277 D CB 2.555 43.362 40.800 0.012 0.000 1.275 277 D HN 0.278 nan 8.370 nan 0.000 0.577 278 P HA -0.089 nan 4.420 nan 0.000 0.230 278 P C 1.042 178.287 177.300 -0.092 0.000 1.158 278 P CA 0.577 63.426 63.100 -0.417 0.000 0.769 278 P CB 0.168 31.666 31.700 -0.337 0.000 0.807 279 S N -1.252 114.433 115.700 -0.025 0.000 2.527 279 S HA -0.003 4.469 4.470 0.003 0.000 0.222 279 S C 0.857 175.545 174.600 0.147 0.000 0.985 279 S CA -0.326 57.938 58.200 0.107 0.000 0.921 279 S CB -1.131 62.136 63.200 0.113 0.000 0.772 279 S HN -0.002 nan 8.310 nan 0.000 0.529 280 L N 2.780 124.044 121.223 0.068 0.000 2.534 280 L HA 0.498 4.840 4.340 0.003 0.000 0.271 280 L C 1.248 178.085 176.870 -0.054 0.000 1.178 280 L CA 1.543 56.391 54.840 0.014 0.000 0.907 280 L CB -0.180 41.874 42.059 -0.008 0.000 1.164 280 L HN 0.510 nan 8.230 nan 0.000 0.482 281 G N 2.313 111.026 108.800 -0.145 0.000 2.176 281 G HA2 -0.296 3.666 3.960 0.003 0.000 0.253 281 G HA3 -0.296 3.666 3.960 0.003 0.000 0.253 281 G C -0.063 174.480 174.900 -0.596 0.000 0.979 281 G CA 0.329 45.207 45.100 -0.369 0.000 0.641 281 G HN 0.583 nan 8.290 nan 0.000 0.530 282 Y N -1.032 119.246 120.300 -0.036 0.000 2.659 282 Y HA 0.617 5.170 4.550 0.005 0.000 0.333 282 Y C 1.353 177.241 175.900 -0.020 0.000 1.064 282 Y CA -0.355 57.727 58.100 -0.030 0.000 1.141 282 Y CB 0.799 39.239 38.460 -0.033 0.000 1.316 282 Y HN 0.021 nan 8.280 nan 0.000 0.509 283 E N 0.656 120.954 120.200 0.165 0.000 2.077 283 E HA -0.176 4.176 4.350 0.003 0.000 0.193 283 E C -0.590 176.052 176.600 0.070 0.000 0.989 283 E CA 1.607 58.056 56.400 0.081 0.000 0.800 283 E CB 0.132 29.870 29.700 0.063 0.000 0.746 283 E HN 0.813 nan 8.360 nan 0.000 0.452 284 N N -3.015 115.735 118.700 0.083 0.000 3.261 284 N HA -0.051 4.691 4.740 0.003 0.000 0.248 284 N C 0.053 175.598 175.510 0.057 0.000 1.498 284 N CA -0.105 52.982 53.050 0.062 0.000 0.884 284 N CB 1.160 39.668 38.487 0.036 0.000 1.428 284 N HN -0.140 nan 8.380 nan 0.000 0.517 285 V N 0.271 120.222 119.914 0.061 0.000 2.407 285 V HA -0.170 3.952 4.120 0.003 0.000 0.248 285 V C 2.204 178.297 176.094 -0.002 0.000 1.055 285 V CA 2.391 64.722 62.300 0.051 0.000 1.049 285 V CB -0.670 31.236 31.823 0.139 0.000 0.662 285 V HN 0.812 nan 8.190 nan 0.000 0.455 286 K N -0.143 120.258 120.400 0.002 0.000 2.057 286 K HA -0.270 4.052 4.320 0.003 0.000 0.207 286 K C 2.212 178.786 176.600 -0.043 0.000 1.049 286 K CA 2.170 58.445 56.287 -0.020 0.000 0.931 286 K CB -0.312 32.181 32.500 -0.010 0.000 0.714 286 K HN 0.705 nan 8.250 nan 0.000 0.440 287 E N -0.065 120.115 120.200 -0.034 0.000 2.077 287 E HA -0.214 4.138 4.350 0.003 0.000 0.193 287 E C 1.773 178.278 176.600 -0.159 0.000 0.989 287 E CA 1.112 57.481 56.400 -0.052 0.000 0.800 287 E CB -0.153 29.550 29.700 0.006 0.000 0.746 287 E HN 0.421 nan 8.360 nan 0.000 0.452 288 A N 1.242 123.927 122.820 -0.225 0.000 1.858 288 A HA -0.154 4.168 4.320 0.003 0.000 0.216 288 A C 2.240 179.632 177.584 -0.319 0.000 1.190 288 A CA 1.397 53.135 52.037 -0.499 0.000 0.617 288 A CB -0.738 18.030 19.000 -0.385 0.000 0.827 288 A HN 0.335 nan 8.150 nan 0.000 0.443 289 L N -0.362 120.757 121.223 -0.173 0.000 2.201 289 L HA -0.091 4.251 4.340 0.003 0.000 0.212 289 L C 2.497 179.310 176.870 -0.096 0.000 1.105 289 L CA 1.106 55.876 54.840 -0.117 0.000 0.775 289 L CB -0.376 41.629 42.059 -0.092 0.000 0.913 289 L HN 0.277 nan 8.230 nan 0.000 0.440 290 S N -0.292 115.351 115.700 -0.094 0.000 2.507 290 S HA -0.076 4.396 4.470 0.003 0.000 0.235 290 S C 1.945 176.512 174.600 -0.056 0.000 0.988 290 S CA 0.754 58.916 58.200 -0.063 0.000 0.944 290 S CB -0.169 63.001 63.200 -0.050 0.000 0.762 290 S HN 0.386 nan 8.310 nan 0.000 0.526 291 R N 0.571 121.014 120.500 -0.094 0.000 2.189 291 R HA 0.126 4.468 4.340 0.003 0.000 0.218 291 R C 0.264 176.559 176.300 -0.010 0.000 1.074 291 R CA 0.483 56.541 56.100 -0.070 0.000 0.991 291 R CB -0.243 29.966 30.300 -0.151 0.000 0.883 291 R HN 0.370 nan 8.270 nan 0.000 0.457 292 I N 2.109 122.680 120.570 0.001 0.000 2.587 292 I HA -0.084 4.088 4.170 0.003 0.000 0.284 292 I C 1.109 177.276 176.117 0.084 0.000 1.134 292 I CA 0.520 61.862 61.300 0.071 0.000 1.410 292 I CB 0.756 38.816 38.000 0.100 0.000 1.392 292 I HN -0.014 nan 8.210 nan 0.000 0.545 293 K N 4.802 125.271 120.400 0.115 0.000 2.391 293 K HA 0.298 4.620 4.320 0.003 0.000 0.197 293 K C 0.550 177.231 176.600 0.136 0.000 1.087 293 K CA -0.002 56.352 56.287 0.112 0.000 1.012 293 K CB 0.609 33.174 32.500 0.108 0.000 0.925 293 K HN 0.668 nan 8.250 nan 0.000 0.547 294 A N 1.880 124.798 122.820 0.164 0.000 2.406 294 A HA 0.171 4.493 4.320 0.003 0.000 0.243 294 A C 0.147 177.847 177.584 0.194 0.000 1.082 294 A CA -0.193 51.941 52.037 0.163 0.000 0.786 294 A CB 0.150 19.239 19.000 0.148 0.000 1.029 294 A HN 0.222 nan 8.150 nan 0.000 0.495 295 R N 0.655 121.259 120.500 0.174 0.000 2.296 295 R HA 0.227 4.569 4.340 0.003 0.000 0.323 295 R C -1.504 174.954 176.300 0.263 0.000 1.067 295 R CA 0.172 56.409 56.100 0.229 0.000 0.946 295 R CB 0.005 30.396 30.300 0.151 0.000 0.991 295 R HN 0.719 nan 8.270 nan 0.000 0.448 296 Y N 3.437 123.865 120.300 0.212 0.000 2.334 296 Y HA 0.243 4.796 4.550 0.005 0.000 0.336 296 Y C -0.779 175.256 175.900 0.226 0.000 0.960 296 Y CA -0.592 57.608 58.100 0.167 0.000 1.164 296 Y CB 1.640 40.168 38.460 0.113 0.000 1.155 296 Y HN 0.501 nan 8.280 nan 0.000 0.478 297 T N 7.450 122.194 114.554 0.318 0.000 2.767 297 T HA 0.396 4.748 4.350 0.003 0.000 0.284 297 T C -1.396 173.501 174.700 0.329 0.000 0.973 297 T CA -0.408 61.910 62.100 0.363 0.000 0.996 297 T CB 0.852 69.871 68.868 0.252 0.000 0.927 297 T HN 0.467 nan 8.240 nan 0.000 0.456 298 L N 5.393 126.837 121.223 0.369 0.000 2.376 298 L HA 0.699 5.041 4.340 0.003 0.000 0.275 298 L C -1.176 175.719 176.870 0.043 0.000 0.987 298 L CA -0.587 54.418 54.840 0.274 0.000 0.828 298 L CB 1.596 43.893 42.059 0.396 0.000 1.249 298 L HN 0.419 nan 8.230 nan 0.000 0.409 299 V N 3.580 123.492 119.914 -0.004 0.000 2.448 299 V HA 0.625 4.747 4.120 0.003 0.000 0.295 299 V C -0.104 175.857 176.094 -0.220 0.000 1.025 299 V CA -0.505 61.704 62.300 -0.151 0.000 0.859 299 V CB 1.662 33.504 31.823 0.030 0.000 0.988 299 V HN 0.820 nan 8.190 nan 0.000 0.431 300 S N 4.127 119.565 115.700 -0.438 0.000 2.449 300 S HA 0.638 5.111 4.470 0.003 0.000 0.310 300 S C -0.717 173.685 174.600 -0.330 0.000 1.096 300 S CA -0.488 57.570 58.200 -0.237 0.000 1.095 300 S CB 1.459 64.585 63.200 -0.123 0.000 1.007 300 S HN 0.473 nan 8.310 nan 0.000 0.474 301 V N 5.621 125.457 119.914 -0.130 0.000 2.406 301 V HA 0.220 4.342 4.120 0.003 0.000 0.272 301 V C 1.729 177.850 176.094 0.044 0.000 1.043 301 V CA 0.105 62.331 62.300 -0.123 0.000 0.915 301 V CB 0.935 32.826 31.823 0.112 0.000 0.988 301 V HN 1.110 nan 8.190 nan 0.000 0.466 302 T N 0.215 114.793 114.554 0.041 0.000 3.007 302 T HA -0.135 4.217 4.350 0.003 0.000 0.270 302 T C 1.331 176.109 174.700 0.130 0.000 1.107 302 T CA 1.339 63.508 62.100 0.115 0.000 1.118 302 T CB -0.286 68.654 68.868 0.121 0.000 0.889 302 T HN 0.755 nan 8.240 nan 0.000 0.506 303 T N -1.466 113.170 114.554 0.137 0.000 3.069 303 T HA 0.162 4.514 4.350 0.003 0.000 0.252 303 T C 0.358 175.153 174.700 0.158 0.000 1.053 303 T CA -0.516 61.665 62.100 0.135 0.000 0.964 303 T CB -0.201 68.747 68.868 0.133 0.000 1.005 303 T HN 0.252 nan 8.240 nan 0.000 0.532 304 D N 2.197 122.716 120.400 0.197 0.000 2.487 304 D HA 0.010 4.652 4.640 0.003 0.000 0.243 304 D C 0.642 177.052 176.300 0.182 0.000 1.154 304 D CA 0.367 54.519 54.000 0.254 0.000 0.876 304 D CB 0.931 41.932 40.800 0.335 0.000 1.161 304 D HN 0.426 nan 8.370 nan 0.000 0.478 305 Q N 2.724 122.613 119.800 0.148 0.000 2.280 305 Q HA 0.058 4.400 4.340 0.003 0.000 0.201 305 Q C 0.788 176.779 176.000 -0.015 0.000 0.890 305 Q CA -0.158 55.680 55.803 0.058 0.000 0.947 305 Q CB 0.914 29.664 28.738 0.020 0.000 1.081 305 Q HN 0.418 nan 8.270 nan 0.000 0.502 306 L N -1.582 119.635 121.223 -0.010 0.000 2.614 306 L HA 0.295 4.637 4.340 0.003 0.000 0.185 306 L C -0.331 176.357 176.870 -0.303 0.000 1.098 306 L CA 0.850 55.572 54.840 -0.197 0.000 0.852 306 L CB 0.586 42.508 42.059 -0.230 0.000 1.213 306 L HN -0.075 nan 8.230 nan 0.000 0.491 307 F N 2.622 122.553 119.950 -0.031 0.000 2.384 307 F HA 0.356 4.884 4.527 0.003 0.000 0.359 307 F C 0.519 176.395 175.800 0.127 0.000 1.143 307 F CA -0.503 57.549 58.000 0.086 0.000 1.216 307 F CB -0.006 39.096 39.000 0.171 0.000 1.512 307 F HN -0.106 nan 8.300 nan 0.000 0.573 308 K N 3.049 123.565 120.400 0.193 0.000 2.138 308 K HA 0.158 4.481 4.320 0.003 0.000 0.251 308 K C -1.592 175.148 176.600 0.232 0.000 1.015 308 K CA -1.474 54.919 56.287 0.176 0.000 0.917 308 K CB 0.448 33.007 32.500 0.098 0.000 1.021 308 K HN 0.112 nan 8.250 nan 0.000 0.485 309 P HA -0.218 nan 4.420 nan 0.000 0.217 309 P C 1.257 178.771 177.300 0.357 0.000 1.151 309 P CA 1.159 64.462 63.100 0.337 0.000 0.849 309 P CB 0.064 31.932 31.700 0.280 0.000 0.787 310 I N -0.416 120.280 120.570 0.209 0.000 2.194 310 I HA -0.289 3.883 4.170 0.003 0.000 0.246 310 I C 1.422 177.663 176.117 0.208 0.000 1.093 310 I CA 1.930 63.329 61.300 0.165 0.000 1.355 310 I CB -0.206 37.845 38.000 0.085 0.000 1.046 310 I HN -0.085 nan 8.210 nan 0.000 0.413 311 D N 0.488 121.018 120.400 0.216 0.000 2.123 311 D HA -0.130 4.512 4.640 0.003 0.000 0.200 311 D C 2.279 178.743 176.300 0.274 0.000 0.976 311 D CA 0.929 55.075 54.000 0.244 0.000 0.831 311 D CB -0.133 40.834 40.800 0.277 0.000 0.974 311 D HN 0.312 nan 8.370 nan 0.000 0.469 312 L N 0.113 121.517 121.223 0.302 0.000 2.093 312 L HA -0.167 4.175 4.340 0.003 0.000 0.208 312 L C 2.331 179.278 176.870 0.128 0.000 1.085 312 L CA 1.346 56.349 54.840 0.271 0.000 0.755 312 L CB -0.987 41.266 42.059 0.323 0.000 0.904 312 L HN 0.108 nan 8.230 nan 0.000 0.435 313 Y N 0.481 120.843 120.300 0.104 0.000 2.263 313 Y HA -0.183 4.366 4.550 -0.001 0.000 0.292 313 Y C 2.616 178.493 175.900 -0.038 0.000 1.130 313 Y CA 1.219 59.289 58.100 -0.050 0.000 1.179 313 Y CB -0.159 38.276 38.460 -0.042 0.000 0.998 313 Y HN 0.109 nan 8.280 nan 0.000 0.532 314 K N -0.506 119.996 120.400 0.170 0.000 2.063 314 K HA -0.160 4.162 4.320 0.003 0.000 0.208 314 K C 2.257 178.910 176.600 0.089 0.000 1.048 314 K CA 1.696 58.054 56.287 0.119 0.000 0.928 314 K CB -0.257 32.327 32.500 0.141 0.000 0.713 314 K HN 0.123 nan 8.250 nan 0.000 0.442 315 S N 0.936 116.696 115.700 0.099 0.000 2.355 315 S HA -0.137 4.335 4.470 0.003 0.000 0.222 315 S C 1.845 176.420 174.600 -0.042 0.000 1.031 315 S CA 1.089 59.328 58.200 0.065 0.000 0.993 315 S CB -0.088 63.181 63.200 0.115 0.000 0.859 315 S HN 0.291 nan 8.310 nan 0.000 0.453 316 K N 1.293 121.620 120.400 -0.121 0.000 2.044 316 K HA -0.239 4.083 4.320 0.003 0.000 0.210 316 K C 2.376 178.852 176.600 -0.206 0.000 1.049 316 K CA 1.730 57.851 56.287 -0.277 0.000 0.927 316 K CB -0.247 31.827 32.500 -0.709 0.000 0.713 316 K HN 0.373 nan 8.250 nan 0.000 0.443 317 Q N 0.484 120.205 119.800 -0.133 0.000 2.050 317 Q HA -0.157 4.185 4.340 0.003 0.000 0.202 317 Q C 2.254 178.215 176.000 -0.064 0.000 0.980 317 Q CA 1.511 57.265 55.803 -0.081 0.000 0.840 317 Q CB -0.061 28.661 28.738 -0.028 0.000 0.898 317 Q HN 0.401 nan 8.270 nan 0.000 0.424 318 L N 0.280 121.480 121.223 -0.039 0.000 2.046 318 L HA -0.225 4.117 4.340 0.003 0.000 0.208 318 L C 2.408 179.234 176.870 -0.073 0.000 1.077 318 L CA 0.913 55.737 54.840 -0.027 0.000 0.747 318 L CB -0.322 41.752 42.059 0.025 0.000 0.896 318 L HN 0.312 nan 8.230 nan 0.000 0.432 319 L N -0.704 120.445 121.223 -0.123 0.000 2.056 319 L HA -0.207 4.135 4.340 0.003 0.000 0.207 319 L C 2.486 179.263 176.870 -0.156 0.000 1.078 319 L CA 1.292 56.018 54.840 -0.189 0.000 0.749 319 L CB -0.456 41.408 42.059 -0.324 0.000 0.901 319 L HN 0.249 nan 8.230 nan 0.000 0.433 320 E N -0.290 119.825 120.200 -0.142 0.000 2.110 320 E HA -0.256 4.096 4.350 0.003 0.000 0.193 320 E C 2.225 178.775 176.600 -0.083 0.000 0.988 320 E CA 0.969 57.298 56.400 -0.118 0.000 0.804 320 E CB -0.067 29.561 29.700 -0.120 0.000 0.745 320 E HN 0.514 nan 8.360 nan 0.000 0.458 321 Q N -0.072 119.686 119.800 -0.070 0.000 2.291 321 Q HA -0.047 4.295 4.340 0.003 0.000 0.206 321 Q C 1.500 177.472 176.000 -0.047 0.000 0.976 321 Q CA 0.891 56.664 55.803 -0.049 0.000 0.875 321 Q CB 0.180 28.896 28.738 -0.037 0.000 0.927 321 Q HN 0.021 nan 8.270 nan 0.000 0.450 322 S N -1.066 114.599 115.700 -0.059 0.000 2.577 322 S HA 0.196 4.668 4.470 0.003 0.000 0.219 322 S C 0.778 175.347 174.600 -0.052 0.000 0.962 322 S CA 0.440 58.607 58.200 -0.054 0.000 0.921 322 S CB 0.787 63.949 63.200 -0.064 0.000 0.789 322 S HN 0.607 nan 8.310 nan 0.000 0.497 323 G N 1.529 110.295 108.800 -0.056 0.000 2.198 323 G HA2 -0.244 3.718 3.960 0.003 0.000 0.260 323 G HA3 -0.244 3.718 3.960 0.003 0.000 0.260 323 G C 0.144 175.016 174.900 -0.046 0.000 1.025 323 G CA 0.103 45.175 45.100 -0.047 0.000 0.769 323 G HN 0.411 nan 8.290 nan 0.000 0.507 324 V N 0.506 120.375 119.914 -0.074 0.000 2.740 324 V HA 0.174 4.296 4.120 0.003 0.000 0.303 324 V C 1.115 177.174 176.094 -0.058 0.000 1.054 324 V CA 0.387 62.646 62.300 -0.069 0.000 1.106 324 V CB 1.395 33.121 31.823 -0.161 0.000 0.957 324 V HN 0.426 nan 8.190 nan 0.000 0.486 325 D N 4.058 124.465 120.400 0.012 0.000 2.541 325 D HA 0.131 4.773 4.640 0.003 0.000 0.231 325 D C -0.483 175.810 176.300 -0.012 0.000 1.163 325 D CA -0.093 53.923 54.000 0.028 0.000 1.077 325 D CB -0.183 40.702 40.800 0.142 0.000 1.110 325 D HN 0.324 nan 8.370 nan 0.000 0.499 326 L N 4.077 125.168 121.223 -0.220 0.000 2.307 326 L HA 0.399 4.741 4.340 0.003 0.000 0.282 326 L C -0.903 175.656 176.870 -0.519 0.000 1.051 326 L CA -0.419 54.304 54.840 -0.196 0.000 0.804 326 L CB 1.376 43.328 42.059 -0.180 0.000 1.197 326 L HN 0.279 nan 8.230 nan 0.000 0.431 327 H N 5.722 124.857 119.070 0.108 0.000 2.970 327 H HA 0.256 4.814 4.556 0.005 0.000 0.315 327 H C -1.509 173.768 175.328 -0.085 0.000 0.992 327 H CA -0.369 55.677 56.048 -0.004 0.000 1.363 327 H CB 1.227 31.062 29.762 0.121 0.000 1.532 327 H HN 0.528 nan 8.280 nan 0.000 0.514 328 F N 3.871 123.596 119.950 -0.375 0.000 2.436 328 F HA 0.441 4.971 4.527 0.005 0.000 0.340 328 F C -1.357 174.119 175.800 -0.540 0.000 1.113 328 F CA -0.535 57.279 58.000 -0.309 0.000 1.022 328 F CB 0.795 39.645 39.000 -0.249 0.000 1.128 328 F HN 0.310 nan 8.300 nan 0.000 0.466 329 Y N 3.227 123.178 120.300 -0.582 0.000 2.524 329 Y HA 0.477 5.032 4.550 0.008 0.000 0.347 329 Y C -0.798 174.722 175.900 -0.634 0.000 1.005 329 Y CA -1.081 56.803 58.100 -0.361 0.000 1.025 329 Y CB 1.979 40.376 38.460 -0.104 0.000 1.275 329 Y HN 0.603 nan 8.280 nan 0.000 0.460 330 E N 2.170 122.282 120.200 -0.146 0.000 2.390 330 E HA 0.797 5.149 4.350 0.003 0.000 0.277 330 E C -1.837 174.755 176.600 -0.013 0.000 0.939 330 E CA -1.014 55.231 56.400 -0.259 0.000 0.769 330 E CB 2.913 32.563 29.700 -0.082 0.000 1.251 330 E HN 0.463 nan 8.360 nan 0.000 0.450 331 F N -2.257 117.695 119.950 0.004 0.000 2.725 331 F HA 0.562 5.090 4.527 0.002 0.000 0.309 331 F C -3.138 172.698 175.800 0.060 0.000 1.132 331 F CA -2.363 55.648 58.000 0.019 0.000 0.957 331 F CB 0.734 39.709 39.000 -0.041 0.000 1.286 331 F HN 0.207 nan 8.300 nan 0.000 0.440 332 P HA 0.417 nan 4.420 nan 0.000 0.281 332 P C -1.029 176.474 177.300 0.339 0.000 1.249 332 P CA -0.264 62.983 63.100 0.245 0.000 0.810 332 P CB 2.025 33.832 31.700 0.177 0.000 1.008 333 S N 0.427 116.303 115.700 0.294 0.000 2.543 333 S HA 0.247 4.719 4.470 0.003 0.000 0.271 333 S C 0.400 175.138 174.600 0.230 0.000 1.148 333 S CA -0.529 57.865 58.200 0.323 0.000 0.914 333 S CB 0.800 64.284 63.200 0.475 0.000 1.096 333 S HN 0.202 nan 8.310 nan 0.000 0.471 334 D N 1.969 122.473 120.400 0.173 0.000 2.221 334 D HA -0.046 4.596 4.640 0.003 0.000 0.204 334 D C 0.710 176.943 176.300 -0.112 0.000 0.982 334 D CA 1.508 55.510 54.000 0.004 0.000 0.857 334 D CB -0.081 40.669 40.800 -0.083 0.000 0.934 334 D HN 0.663 nan 8.370 nan 0.000 0.475 335 Y N 0.209 120.608 120.300 0.166 0.000 2.529 335 Y HA 0.174 4.726 4.550 0.003 0.000 0.290 335 Y C 2.008 178.023 175.900 0.192 0.000 1.177 335 Y CA 0.320 58.518 58.100 0.163 0.000 1.305 335 Y CB -0.023 38.533 38.460 0.159 0.000 1.047 335 Y HN -0.019 nan 8.280 nan 0.000 0.522 336 G N 0.786 109.757 108.800 0.285 0.000 2.672 336 G HA2 -0.536 3.426 3.960 0.003 0.000 0.324 336 G HA3 -0.536 3.426 3.960 0.003 0.000 0.324 336 G C 0.992 176.114 174.900 0.370 0.000 1.286 336 G CA 1.198 46.471 45.100 0.288 0.000 1.004 336 G HN 0.462 nan 8.290 nan 0.000 0.548 337 H N 1.036 120.279 119.070 0.289 0.000 2.456 337 H HA 0.048 4.606 4.556 0.003 0.000 0.296 337 H C 2.022 177.525 175.328 0.291 0.000 1.079 337 H CA 2.009 58.258 56.048 0.334 0.000 1.322 337 H CB -0.086 29.898 29.762 0.370 0.000 1.388 337 H HN 0.389 nan 8.280 nan 0.000 0.538 338 D N -0.651 119.841 120.400 0.153 0.000 2.349 338 D HA 0.075 4.717 4.640 0.003 0.000 0.224 338 D C 1.938 178.175 176.300 -0.105 0.000 1.029 338 D CA 0.729 54.678 54.000 -0.085 0.000 0.879 338 D CB -0.141 40.723 40.800 0.106 0.000 0.906 338 D HN 0.512 nan 8.370 nan 0.000 0.528 339 A N 0.626 123.550 122.820 0.173 0.000 1.978 339 A HA -0.187 4.135 4.320 0.003 0.000 0.220 339 A C 1.872 179.454 177.584 -0.003 0.000 1.170 339 A CA 0.997 53.226 52.037 0.321 0.000 0.636 339 A CB -1.121 18.276 19.000 0.662 0.000 0.810 339 A HN 0.439 nan 8.150 nan 0.000 0.448 340 F N -1.157 118.489 119.950 -0.506 0.000 2.546 340 F HA 0.134 4.663 4.527 0.004 0.000 0.298 340 F C 1.184 176.566 175.800 -0.696 0.000 1.120 340 F CA 0.853 58.145 58.000 -1.180 0.000 1.456 340 F CB -0.311 38.152 39.000 -0.894 0.000 1.088 340 F HN 0.075 nan 8.300 nan 0.000 0.572 341 L N -0.498 120.054 121.223 -1.119 0.000 2.664 341 L HA 0.194 4.536 4.340 0.003 0.000 0.233 341 L C 1.255 177.899 176.870 -0.376 0.000 1.113 341 L CA -0.188 54.070 54.840 -0.969 0.000 0.896 341 L CB 0.648 42.101 42.059 -1.009 0.000 1.163 341 L HN 0.118 nan 8.230 nan 0.000 0.497 342 V N -2.717 117.151 119.914 -0.076 0.000 3.159 342 V HA 0.111 4.233 4.120 0.003 0.000 0.234 342 V C 0.332 176.592 176.094 0.277 0.000 1.313 342 V CA 0.121 62.440 62.300 0.031 0.000 1.271 342 V CB 0.665 32.208 31.823 -0.465 0.000 1.053 342 V HN 0.098 nan 8.190 nan 0.000 0.476 343 D N -0.208 120.436 120.400 0.407 0.000 2.619 343 D HA 0.064 4.706 4.640 0.003 0.000 0.224 343 D C 0.878 177.452 176.300 0.457 0.000 1.133 343 D CA -0.306 53.943 54.000 0.415 0.000 1.017 343 D CB 0.096 41.206 40.800 0.517 0.000 1.077 343 D HN 0.381 nan 8.370 nan 0.000 0.503 344 Y N 1.795 122.111 120.300 0.026 0.000 2.207 344 Y HA -0.233 4.320 4.550 0.005 0.000 0.287 344 Y C 1.467 177.247 175.900 -0.200 0.000 1.156 344 Y CA 1.636 59.472 58.100 -0.440 0.000 1.182 344 Y CB 0.250 38.296 38.460 -0.689 0.000 0.979 344 Y HN 0.210 nan 8.280 nan 0.000 0.521 345 D N -0.335 120.025 120.400 -0.067 0.000 2.149 345 D HA -0.198 4.444 4.640 0.003 0.000 0.198 345 D C 1.921 178.060 176.300 -0.268 0.000 0.990 345 D CA 1.648 55.557 54.000 -0.151 0.000 0.839 345 D CB -0.206 40.559 40.800 -0.059 0.000 0.948 345 D HN 0.555 nan 8.370 nan 0.000 0.460 346 Q N -1.463 118.179 119.800 -0.264 0.000 2.339 346 Q HA 0.072 4.414 4.340 0.003 0.000 0.205 346 Q C 1.475 177.058 176.000 -0.695 0.000 0.925 346 Q CA 0.268 55.691 55.803 -0.634 0.000 0.898 346 Q CB 0.228 28.407 28.738 -0.932 0.000 1.013 346 Q HN 0.289 nan 8.270 nan 0.000 0.504 347 F N 0.869 120.681 119.950 -0.229 0.000 2.619 347 F HA 0.029 4.559 4.527 0.005 0.000 0.293 347 F C 2.230 177.881 175.800 -0.249 0.000 1.119 347 F CA 0.387 58.365 58.000 -0.036 0.000 1.445 347 F CB 0.263 39.486 39.000 0.371 0.000 1.119 347 F HN 0.087 nan 8.300 nan 0.000 0.573 348 E N 1.253 121.179 120.200 -0.456 0.000 2.049 348 E HA -0.326 4.026 4.350 0.003 0.000 0.198 348 E C 2.271 178.673 176.600 -0.330 0.000 1.007 348 E CA 1.780 57.774 56.400 -0.677 0.000 0.809 348 E CB -0.117 28.955 29.700 -1.047 0.000 0.749 348 E HN 0.338 nan 8.360 nan 0.000 0.450 349 K N -0.082 120.141 120.400 -0.295 0.000 2.057 349 K HA -0.137 4.185 4.320 0.003 0.000 0.206 349 K C 2.336 178.814 176.600 -0.204 0.000 1.050 349 K CA 0.863 57.017 56.287 -0.222 0.000 0.935 349 K CB 0.042 32.408 32.500 -0.223 0.000 0.715 349 K HN 0.016 nan 8.250 nan 0.000 0.439 350 R N 0.659 121.025 120.500 -0.223 0.000 2.091 350 R HA -0.113 4.229 4.340 0.003 0.000 0.238 350 R C 2.316 178.574 176.300 -0.070 0.000 1.136 350 R CA 1.323 57.296 56.100 -0.212 0.000 0.959 350 R CB -0.624 29.584 30.300 -0.155 0.000 0.856 350 R HN 0.351 nan 8.270 nan 0.000 0.437 351 I N 0.003 120.576 120.570 0.006 0.000 2.193 351 I HA -0.227 3.945 4.170 0.003 0.000 0.240 351 I C 2.834 178.931 176.117 -0.033 0.000 1.084 351 I CA 0.977 62.289 61.300 0.021 0.000 1.365 351 I CB -0.330 37.696 38.000 0.044 0.000 1.064 351 I HN 0.110 nan 8.210 nan 0.000 0.410 352 R N 0.970 121.440 120.500 -0.050 0.000 2.094 352 R HA -0.228 4.115 4.340 0.003 0.000 0.239 352 R C 1.955 178.248 176.300 -0.013 0.000 1.137 352 R CA 2.340 58.431 56.100 -0.016 0.000 0.943 352 R CB -0.211 30.066 30.300 -0.040 0.000 0.850 352 R HN 0.311 nan 8.270 nan 0.000 0.433 353 D N -1.057 119.312 120.400 -0.053 0.000 2.144 353 D HA -0.088 4.555 4.640 0.003 0.000 0.199 353 D C 1.712 177.990 176.300 -0.038 0.000 0.984 353 D CA 1.446 55.416 54.000 -0.050 0.000 0.834 353 D CB -0.586 40.159 40.800 -0.092 0.000 0.955 353 D HN 0.478 nan 8.370 nan 0.000 0.465 354 G N 0.852 109.627 108.800 -0.042 0.000 2.446 354 G HA2 -0.212 3.750 3.960 0.003 0.000 0.217 354 G HA3 -0.212 3.750 3.960 0.003 0.000 0.217 354 G C 1.734 176.607 174.900 -0.045 0.000 1.168 354 G CA 0.393 45.480 45.100 -0.023 0.000 0.771 354 G HN 0.259 nan 8.290 nan 0.000 0.551 355 L N 0.536 121.712 121.223 -0.079 0.000 2.083 355 L HA -0.024 4.319 4.340 0.003 0.000 0.209 355 L C 3.226 180.056 176.870 -0.067 0.000 1.083 355 L CA 1.024 55.757 54.840 -0.178 0.000 0.752 355 L CB -0.314 41.505 42.059 -0.400 0.000 0.899 355 L HN 0.327 nan 8.230 nan 0.000 0.433 356 A N -0.697 122.146 122.820 0.038 0.000 2.169 356 A HA 0.268 4.590 4.320 0.003 0.000 0.212 356 A C 1.724 179.335 177.584 0.046 0.000 1.153 356 A CA 0.839 52.938 52.037 0.103 0.000 0.756 356 A CB -0.247 18.816 19.000 0.104 0.000 0.813 356 A HN 0.534 nan 8.150 nan 0.000 0.471 357 G N -0.890 107.917 108.800 0.012 0.000 2.141 357 G HA2 -0.229 3.733 3.960 0.003 0.000 0.231 357 G HA3 -0.229 3.733 3.960 0.003 0.000 0.231 357 G C -0.059 174.825 174.900 -0.027 0.000 0.984 357 G CA 0.219 45.319 45.100 0.000 0.000 0.660 357 G HN 0.622 nan 8.290 nan 0.000 0.525 358 N N 0.000 118.680 118.700 -0.033 0.000 1.763 358 N HA 0.000 4.742 4.740 0.003 0.000 0.220 358 N CA 0.000 53.020 53.050 -0.050 0.000 0.885 358 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 358 N HN 0.000 nan 8.380 nan 0.000 0.667