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 1q94_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DQETRNVKAQ SQTDRVDLGT LRGYYNQSED GSHTIQIMYG DATA SEQUENCE cDVGPDGRFL RGYRQDAYDG KDYIALNEDL RSWTAADMAA QITKRKWEAA DATA SEQUENCE HAAEQQRAYL EGRcVEWLRR YLENGKETLQ RTDPPKTHMT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.835 3.960 -0.209 0.000 0.244 1 G C 0.000 174.736 174.900 -0.274 0.000 0.946 1 G CA 0.000 45.010 45.100 -0.150 0.000 0.502 2 S N 1.023 116.567 115.700 -0.259 0.000 2.566 2 S HA 0.532 4.877 4.470 -0.209 0.000 0.280 2 S C -0.500 173.837 174.600 -0.439 0.000 1.343 2 S CA 0.147 58.209 58.200 -0.229 0.000 1.036 2 S CB 0.151 63.263 63.200 -0.147 0.000 0.866 2 S HN 0.489 nan 8.310 nan 0.000 0.526 3 H N -0.156 118.911 119.070 -0.005 0.000 2.980 3 H HA 0.625 5.053 4.556 -0.212 0.000 0.367 3 H C -0.644 174.707 175.328 0.039 0.000 1.206 3 H CA -0.589 55.471 56.048 0.020 0.000 1.126 3 H CB 2.001 31.775 29.762 0.020 0.000 1.838 3 H HN 0.721 nan 8.280 nan 0.000 0.552 4 S N 1.087 116.921 115.700 0.224 0.000 2.547 4 S HA 0.552 4.896 4.470 -0.209 0.000 0.270 4 S C -0.991 173.744 174.600 0.225 0.000 1.150 4 S CA -0.984 57.332 58.200 0.194 0.000 0.850 4 S CB 2.591 65.899 63.200 0.181 0.000 1.118 4 S HN 0.571 nan 8.310 nan 0.000 0.461 5 M N 2.099 121.832 119.600 0.222 0.000 2.259 5 M HA 0.584 4.939 4.480 -0.209 0.000 0.304 5 M C -1.484 174.914 176.300 0.163 0.000 1.019 5 M CA -0.354 55.084 55.300 0.229 0.000 0.922 5 M CB 1.555 34.322 32.600 0.279 0.000 1.600 5 M HN 0.883 nan 8.290 nan 0.000 0.433 6 R N 3.266 123.827 120.500 0.102 0.000 2.686 6 R HA 0.550 4.764 4.340 -0.209 0.000 0.283 6 R C -1.997 174.121 176.300 -0.304 0.000 0.978 6 R CA -0.695 55.368 56.100 -0.061 0.000 0.897 6 R CB 2.252 32.590 30.300 0.063 0.000 1.192 6 R HN 0.580 nan 8.270 nan 0.000 0.457 7 Y N 1.348 121.317 120.300 -0.551 0.000 2.429 7 Y HA 0.496 4.924 4.550 -0.203 0.000 0.342 7 Y C -0.653 174.688 175.900 -0.932 0.000 1.004 7 Y CA -0.722 57.032 58.100 -0.576 0.000 1.075 7 Y CB 1.514 39.489 38.460 -0.807 0.000 1.214 7 Y HN 0.389 nan 8.280 nan 0.000 0.455 8 F N 2.547 122.396 119.950 -0.168 0.000 2.536 8 F HA 0.490 4.996 4.527 -0.036 0.000 0.322 8 F C -1.113 174.666 175.800 -0.035 0.000 1.144 8 F CA -1.447 56.471 58.000 -0.137 0.000 0.924 8 F CB 1.068 40.089 39.000 0.035 0.000 1.181 8 F HN 0.336 nan 8.300 nan 0.000 0.438 9 Y N 1.121 121.533 120.300 0.186 0.000 2.364 9 Y HA 0.644 5.071 4.550 -0.204 0.000 0.340 9 Y C 0.025 175.906 175.900 -0.031 0.000 0.975 9 Y CA -1.047 57.055 58.100 0.003 0.000 1.089 9 Y CB 2.527 41.083 38.460 0.161 0.000 1.192 9 Y HN 0.407 nan 8.280 nan 0.000 0.454 10 T N 2.272 116.789 114.554 -0.062 0.000 2.879 10 T HA 0.388 4.612 4.350 -0.209 0.000 0.290 10 T C -0.771 173.875 174.700 -0.090 0.000 0.993 10 T CA -0.805 61.282 62.100 -0.023 0.000 0.975 10 T CB 1.355 70.218 68.868 -0.007 0.000 0.981 10 T HN 0.471 nan 8.240 nan 0.000 0.439 11 S N 1.994 117.731 115.700 0.062 0.000 2.502 11 S HA 0.719 5.063 4.470 -0.209 0.000 0.304 11 S C -0.675 173.983 174.600 0.096 0.000 1.097 11 S CA -0.700 57.581 58.200 0.135 0.000 1.045 11 S CB 1.488 64.842 63.200 0.258 0.000 1.019 11 S HN 0.522 nan 8.310 nan 0.000 0.481 12 V N 3.084 123.047 119.914 0.082 0.000 2.482 12 V HA 0.424 4.418 4.120 -0.209 0.000 0.295 12 V C 0.268 176.400 176.094 0.063 0.000 1.026 12 V CA -0.967 61.364 62.300 0.052 0.000 0.856 12 V CB 1.577 33.410 31.823 0.016 0.000 1.001 12 V HN 0.987 nan 8.190 nan 0.000 0.424 13 S N 5.184 120.930 115.700 0.077 0.000 2.568 13 S HA 0.456 4.801 4.470 -0.209 0.000 0.282 13 S C 0.047 174.676 174.600 0.049 0.000 1.338 13 S CA -0.372 57.877 58.200 0.081 0.000 1.045 13 S CB 0.513 63.788 63.200 0.126 0.000 0.873 13 S HN 0.741 nan 8.310 nan 0.000 0.516 14 R N 1.715 122.241 120.500 0.044 0.000 2.734 14 R HA 0.302 4.517 4.340 -0.209 0.000 0.268 14 R C -3.118 173.199 176.300 0.028 0.000 1.785 14 R CA -1.583 54.532 56.100 0.026 0.000 1.461 14 R CB 1.229 31.542 30.300 0.021 0.000 1.308 14 R HN 0.454 nan 8.270 nan 0.000 0.586 15 P HA -0.057 nan 4.420 nan 0.000 0.260 15 P C 0.973 178.285 177.300 0.020 0.000 1.185 15 P CA 1.325 64.444 63.100 0.031 0.000 0.763 15 P CB 0.865 32.587 31.700 0.037 0.000 0.776 16 G N 4.179 112.990 108.800 0.018 0.000 2.550 16 G HA2 -0.379 3.456 3.960 -0.209 0.000 0.233 16 G HA3 -0.379 3.456 3.960 -0.209 0.000 0.233 16 G C 0.930 175.836 174.900 0.011 0.000 1.170 16 G CA -0.126 44.982 45.100 0.013 0.000 0.693 16 G HN 0.543 nan 8.290 nan 0.000 0.512 17 R N 1.865 122.372 120.500 0.011 0.000 2.849 17 R HA 0.437 4.651 4.340 -0.209 0.000 0.238 17 R C 1.483 177.790 176.300 0.012 0.000 1.403 17 R CA 0.709 56.814 56.100 0.008 0.000 1.303 17 R CB -0.689 29.614 30.300 0.006 0.000 1.191 17 R HN 1.552 nan 8.270 nan 0.000 0.533 18 G N 1.598 110.406 108.800 0.013 0.000 2.681 18 G HA2 -0.306 3.528 3.960 -0.209 0.000 0.220 18 G HA3 -0.306 3.528 3.960 -0.209 0.000 0.220 18 G C -0.468 174.445 174.900 0.022 0.000 1.353 18 G CA -0.447 44.663 45.100 0.015 0.000 0.872 18 G HN 0.496 nan 8.290 nan 0.000 0.557 19 E N 1.084 121.298 120.200 0.024 0.000 2.408 19 E HA 0.439 4.664 4.350 -0.209 0.000 0.259 19 E C -2.157 174.471 176.600 0.046 0.000 1.110 19 E CA -1.080 55.340 56.400 0.033 0.000 0.929 19 E CB 0.527 30.245 29.700 0.031 0.000 0.971 19 E HN 0.469 nan 8.360 nan 0.000 0.438 20 P HA 0.012 nan 4.420 nan 0.000 0.269 20 P C -0.647 176.718 177.300 0.107 0.000 1.209 20 P CA -0.152 62.996 63.100 0.080 0.000 0.776 20 P CB 0.576 32.333 31.700 0.094 0.000 0.876 21 R N 2.520 123.080 120.500 0.099 0.000 2.298 21 R HA 0.392 4.607 4.340 -0.209 0.000 0.310 21 R C -1.210 175.195 176.300 0.175 0.000 1.068 21 R CA -0.222 55.942 56.100 0.108 0.000 0.957 21 R CB -0.440 29.891 30.300 0.051 0.000 1.003 21 R HN 0.433 nan 8.270 nan 0.000 0.454 22 F N 6.337 126.331 119.950 0.074 0.000 2.460 22 F HA 0.536 4.946 4.527 -0.195 0.000 0.341 22 F C -1.174 174.713 175.800 0.145 0.000 1.130 22 F CA -0.836 57.233 58.000 0.115 0.000 0.962 22 F CB 0.886 39.964 39.000 0.129 0.000 1.171 22 F HN 0.387 nan 8.300 nan 0.000 0.436 23 I N 5.717 126.007 120.570 -0.466 0.000 2.509 23 I HA 0.733 4.777 4.170 -0.209 0.000 0.293 23 I C -0.637 175.283 176.117 -0.328 0.000 1.020 23 I CA -0.944 60.208 61.300 -0.247 0.000 1.088 23 I CB 1.879 39.814 38.000 -0.108 0.000 1.267 23 I HN 0.735 nan 8.210 nan 0.000 0.430 24 A N 5.861 128.694 122.820 0.021 0.000 2.414 24 A HA 0.919 5.113 4.320 -0.209 0.000 0.306 24 A C -0.982 176.754 177.584 0.253 0.000 1.054 24 A CA -0.567 51.627 52.037 0.262 0.000 0.724 24 A CB 1.924 21.226 19.000 0.502 0.000 1.267 24 A HN 0.580 nan 8.150 nan 0.000 0.418 25 V N -0.732 119.357 119.914 0.291 0.000 2.777 25 V HA 0.895 4.889 4.120 -0.209 0.000 0.306 25 V C 0.047 176.237 176.094 0.160 0.000 1.112 25 V CA -0.149 62.227 62.300 0.128 0.000 0.917 25 V CB 1.279 33.115 31.823 0.021 0.000 1.018 25 V HN 1.532 nan 8.190 nan 0.000 0.426 26 G N 2.456 111.131 108.800 -0.208 0.000 2.372 26 G HA2 0.680 4.515 3.960 -0.209 0.000 0.323 26 G HA3 0.680 4.515 3.960 -0.209 0.000 0.323 26 G C -1.704 172.887 174.900 -0.515 0.000 1.152 26 G CA -0.621 44.143 45.100 -0.559 0.000 0.906 26 G HN 0.682 nan 8.290 nan 0.000 0.460 27 Y N 0.905 121.234 120.300 0.049 0.000 2.425 27 Y HA 0.436 4.916 4.550 -0.117 0.000 0.344 27 Y C -0.143 176.009 175.900 0.419 0.000 0.969 27 Y CA -0.754 57.544 58.100 0.330 0.000 1.052 27 Y CB 2.959 41.596 38.460 0.294 0.000 1.215 27 Y HN 0.327 nan 8.280 nan 0.000 0.451 28 V N 5.107 125.392 119.914 0.618 0.000 2.293 28 V HA 0.214 4.209 4.120 -0.209 0.000 0.275 28 V C -0.088 176.241 176.094 0.391 0.000 1.021 28 V CA -0.552 61.975 62.300 0.379 0.000 0.815 28 V CB 0.193 32.131 31.823 0.192 0.000 1.025 28 V HN 0.987 nan 8.190 nan 0.000 0.448 29 D N 3.209 123.806 120.400 0.328 0.000 3.528 29 D HA -0.227 4.287 4.640 -0.209 0.000 0.163 29 D C 0.521 176.994 176.300 0.287 0.000 1.069 29 D CA 1.699 55.851 54.000 0.254 0.000 1.082 29 D CB -0.193 40.761 40.800 0.255 0.000 0.538 29 D HN 0.626 nan 8.370 nan 0.000 0.579 30 D N 0.886 121.449 120.400 0.272 0.000 2.323 30 D HA 0.093 4.608 4.640 -0.209 0.000 0.239 30 D C -0.124 176.574 176.300 0.663 0.000 1.129 30 D CA 0.681 54.889 54.000 0.347 0.000 0.865 30 D CB -0.020 40.859 40.800 0.132 0.000 0.913 30 D HN 0.057 nan 8.370 nan 0.000 0.517 31 T N 0.655 115.614 114.554 0.675 0.000 2.809 31 T HA 0.200 4.425 4.350 -0.209 0.000 0.284 31 T C -0.116 174.903 174.700 0.532 0.000 0.992 31 T CA -0.646 61.818 62.100 0.606 0.000 0.957 31 T CB 2.569 71.756 68.868 0.531 0.000 0.942 31 T HN -0.052 nan 8.240 nan 0.000 0.439 32 Q N 2.516 122.447 119.800 0.218 0.000 2.286 32 Q HA 0.383 4.598 4.340 -0.209 0.000 0.257 32 Q C -0.181 175.822 176.000 0.005 0.000 0.941 32 Q CA -0.380 55.231 55.803 -0.320 0.000 0.912 32 Q CB 0.350 28.701 28.738 -0.645 0.000 1.192 32 Q HN 0.820 nan 8.270 nan 0.000 0.410 33 F N 2.705 122.559 119.950 -0.160 0.000 2.789 33 F HA 0.352 4.752 4.527 -0.212 0.000 0.320 33 F C -0.538 175.167 175.800 -0.159 0.000 1.079 33 F CA -0.342 57.525 58.000 -0.221 0.000 1.205 33 F CB 0.388 39.176 39.000 -0.354 0.000 1.046 33 F HN 0.220 nan 8.300 nan 0.000 0.586 34 V N 0.100 119.598 119.914 -0.694 0.000 3.216 34 V HA 0.851 4.846 4.120 -0.209 0.000 0.302 34 V C -0.966 175.007 176.094 -0.202 0.000 1.286 34 V CA -1.148 60.960 62.300 -0.319 0.000 1.048 34 V CB 1.983 33.660 31.823 -0.243 0.000 1.081 34 V HN 0.629 nan 8.190 nan 0.000 0.442 35 R N 1.365 121.866 120.500 0.001 0.000 2.712 35 R HA 0.809 5.024 4.340 -0.209 0.000 0.272 35 R C -2.455 173.962 176.300 0.195 0.000 1.032 35 R CA -0.672 55.466 56.100 0.063 0.000 0.874 35 R CB 1.933 32.221 30.300 -0.019 0.000 1.256 35 R HN 1.007 nan 8.270 nan 0.000 0.468 36 F N 1.261 121.258 119.950 0.078 0.000 2.581 36 F HA 0.470 4.869 4.527 -0.214 0.000 0.311 36 F C -1.693 174.167 175.800 0.101 0.000 1.113 36 F CA -0.671 57.395 58.000 0.110 0.000 0.935 36 F CB 2.486 41.595 39.000 0.181 0.000 1.232 36 F HN 0.710 nan 8.300 nan 0.000 0.445 37 D N 2.638 122.574 120.400 -0.774 0.000 2.402 37 D HA 0.169 4.684 4.640 -0.209 0.000 0.252 37 D C 0.635 176.607 176.300 -0.546 0.000 1.294 37 D CA 0.132 53.874 54.000 -0.429 0.000 0.948 37 D CB 1.643 42.291 40.800 -0.254 0.000 1.202 37 D HN 0.524 nan 8.370 nan 0.000 0.561 38 S N 2.325 117.917 115.700 -0.180 0.000 2.441 38 S HA -0.217 4.128 4.470 -0.209 0.000 0.242 38 S C 1.118 175.691 174.600 -0.045 0.000 1.018 38 S CA 1.069 59.281 58.200 0.020 0.000 0.988 38 S CB 0.102 63.466 63.200 0.274 0.000 0.778 38 S HN 0.373 nan 8.310 nan 0.000 0.498 39 D N 1.801 122.154 120.400 -0.078 0.000 2.277 39 D HA 0.415 4.930 4.640 -0.209 0.000 0.209 39 D C 1.222 177.468 176.300 -0.089 0.000 0.970 39 D CA 0.776 54.741 54.000 -0.059 0.000 0.874 39 D CB -0.339 40.437 40.800 -0.040 0.000 0.982 39 D HN 0.592 nan 8.370 nan 0.000 0.504 40 A N 0.430 123.163 122.820 -0.146 0.000 2.433 40 A HA 0.381 4.576 4.320 -0.209 0.000 0.250 40 A C 1.502 179.021 177.584 -0.109 0.000 1.113 40 A CA 0.664 52.620 52.037 -0.135 0.000 0.794 40 A CB 0.179 19.070 19.000 -0.181 0.000 1.067 40 A HN 0.165 nan 8.150 nan 0.000 0.510 41 A N -0.273 122.495 122.820 -0.086 0.000 1.935 41 A HA 0.092 4.287 4.320 -0.209 0.000 0.214 41 A C 2.419 179.969 177.584 -0.055 0.000 1.178 41 A CA 1.742 53.743 52.037 -0.060 0.000 0.640 41 A CB -1.205 17.766 19.000 -0.049 0.000 0.825 41 A HN 1.626 nan 8.150 nan 0.000 0.447 42 S N -1.244 114.413 115.700 -0.072 0.000 2.353 42 S HA -0.244 4.101 4.470 -0.209 0.000 0.222 42 S C 0.914 175.503 174.600 -0.017 0.000 1.035 42 S CA 1.426 59.594 58.200 -0.052 0.000 1.025 42 S CB -0.438 62.719 63.200 -0.072 0.000 0.902 42 S HN 0.552 nan 8.310 nan 0.000 0.440 43 Q N 0.535 120.306 119.800 -0.049 0.000 2.478 43 Q HA -0.099 4.115 4.340 -0.209 0.000 0.286 43 Q C -0.883 175.271 176.000 0.257 0.000 1.299 43 Q CA 0.833 56.678 55.803 0.070 0.000 0.826 43 Q CB -1.189 27.602 28.738 0.089 0.000 1.199 43 Q HN 0.675 nan 8.270 nan 0.000 0.451 44 R N -0.359 120.277 120.500 0.226 0.000 2.698 44 R HA 0.500 4.714 4.340 -0.209 0.000 0.275 44 R C 0.088 176.612 176.300 0.375 0.000 1.001 44 R CA -1.263 55.003 56.100 0.277 0.000 0.896 44 R CB 0.809 31.177 30.300 0.114 0.000 1.218 44 R HN 0.196 nan 8.270 nan 0.000 0.462 45 M N 1.700 121.567 119.600 0.446 0.000 2.248 45 M HA 0.087 4.442 4.480 -0.209 0.000 0.345 45 M C -0.421 176.080 176.300 0.336 0.000 1.243 45 M CA 1.119 56.707 55.300 0.480 0.000 1.090 45 M CB 0.310 33.168 32.600 0.431 0.000 1.683 45 M HN 0.392 nan 8.290 nan 0.000 0.450 46 E N 6.391 126.706 120.200 0.192 0.000 2.207 46 E HA 0.539 4.764 4.350 -0.209 0.000 0.270 46 E C -2.504 174.085 176.600 -0.018 0.000 0.927 46 E CA -2.065 54.297 56.400 -0.063 0.000 0.799 46 E CB 1.240 30.887 29.700 -0.088 0.000 1.172 46 E HN 0.498 nan 8.360 nan 0.000 0.404 47 P HA 0.203 nan 4.420 nan 0.000 0.282 47 P C -0.297 176.955 177.300 -0.079 0.000 1.249 47 P CA -0.398 62.684 63.100 -0.028 0.000 0.806 47 P CB 1.193 32.794 31.700 -0.164 0.000 0.984 48 R N 0.538 120.991 120.500 -0.078 0.000 2.566 48 R HA 0.530 4.744 4.340 -0.209 0.000 0.388 48 R C -0.366 175.872 176.300 -0.104 0.000 0.989 48 R CA -0.195 55.846 56.100 -0.098 0.000 1.164 48 R CB 0.881 31.111 30.300 -0.116 0.000 1.459 48 R HN 0.634 nan 8.270 nan 0.000 0.553 49 A N 0.819 123.532 122.820 -0.178 0.000 2.566 49 A HA 0.512 4.706 4.320 -0.209 0.000 0.297 49 A C -2.233 175.161 177.584 -0.317 0.000 1.059 49 A CA -1.013 50.876 52.037 -0.247 0.000 0.691 49 A CB 1.799 20.567 19.000 -0.386 0.000 1.282 49 A HN -0.162 nan 8.150 nan 0.000 0.401 50 P HA -0.195 nan 4.420 nan 0.000 0.213 50 P C 1.605 178.895 177.300 -0.016 0.000 1.170 50 P CA 2.196 65.275 63.100 -0.034 0.000 0.902 50 P CB -0.328 31.413 31.700 0.069 0.000 0.789 51 W N 0.408 121.740 121.300 0.053 0.000 2.364 51 W HA -0.121 4.407 4.660 -0.221 0.000 0.281 51 W C 1.681 178.244 176.519 0.073 0.000 1.219 51 W CA 0.174 57.550 57.345 0.051 0.000 1.220 51 W CB -1.732 27.744 29.460 0.026 0.000 1.127 51 W HN -0.093 nan 8.180 nan 0.000 0.556 52 I N 1.612 121.841 120.570 -0.569 0.000 2.876 52 I HA -0.078 3.966 4.170 -0.209 0.000 0.264 52 I C 2.335 178.483 176.117 0.053 0.000 1.204 52 I CA 1.119 62.188 61.300 -0.384 0.000 1.485 52 I CB -0.360 37.242 38.000 -0.664 0.000 1.103 52 I HN -0.111 nan 8.210 nan 0.000 0.446 53 E N 0.390 120.628 120.200 0.062 0.000 2.209 53 E HA -0.288 3.936 4.350 -0.209 0.000 0.196 53 E C 1.897 178.629 176.600 0.220 0.000 0.993 53 E CA 1.275 57.779 56.400 0.173 0.000 0.819 53 E CB -0.182 29.543 29.700 0.040 0.000 0.745 53 E HN 0.700 nan 8.360 nan 0.000 0.477 54 Q N 1.053 120.949 119.800 0.159 0.000 2.439 54 Q HA -0.080 4.135 4.340 -0.209 0.000 0.211 54 Q C 0.109 176.203 176.000 0.158 0.000 0.978 54 Q CA 0.642 56.534 55.803 0.149 0.000 0.897 54 Q CB -0.033 28.784 28.738 0.132 0.000 0.956 54 Q HN 0.082 nan 8.270 nan 0.000 0.483 55 E N 1.680 121.965 120.200 0.141 0.000 2.392 55 E HA 0.180 4.405 4.350 -0.209 0.000 0.264 55 E C 0.189 176.939 176.600 0.249 0.000 1.024 55 E CA 0.540 56.949 56.400 0.015 0.000 0.903 55 E CB 0.744 30.085 29.700 -0.597 0.000 0.963 55 E HN 0.363 nan 8.360 nan 0.000 0.432 56 G N 2.410 111.338 108.800 0.214 0.000 2.580 56 G HA2 0.195 4.030 3.960 -0.209 0.000 0.278 56 G HA3 0.195 4.030 3.960 -0.209 0.000 0.278 56 G C -1.624 173.509 174.900 0.389 0.000 1.212 56 G CA -1.071 44.195 45.100 0.278 0.000 0.939 56 G HN 0.267 nan 8.290 nan 0.000 0.513 57 P HA -0.157 nan 4.420 nan 0.000 0.218 57 P C 1.557 179.030 177.300 0.289 0.000 1.154 57 P CA 1.354 64.661 63.100 0.345 0.000 0.872 57 P CB 0.255 32.079 31.700 0.207 0.000 0.790 58 E N -2.384 117.943 120.200 0.211 0.000 2.268 58 E HA -0.208 4.016 4.350 -0.209 0.000 0.195 58 E C 1.822 178.503 176.600 0.135 0.000 0.995 58 E CA 0.610 57.103 56.400 0.155 0.000 0.836 58 E CB -0.389 29.389 29.700 0.130 0.000 0.763 58 E HN 0.379 nan 8.360 nan 0.000 0.491 59 Y N -0.590 119.711 120.300 0.001 0.000 2.220 59 Y HA -0.199 4.223 4.550 -0.212 0.000 0.291 59 Y C 1.501 177.219 175.900 -0.303 0.000 1.129 59 Y CA 1.495 59.484 58.100 -0.186 0.000 1.161 59 Y CB -0.356 37.900 38.460 -0.339 0.000 0.997 59 Y HN 0.019 nan 8.280 nan 0.000 0.522 60 W N 0.757 122.155 121.300 0.162 0.000 2.436 60 W HA -0.094 4.437 4.660 -0.215 0.000 0.284 60 W C 2.147 178.647 176.519 -0.033 0.000 1.225 60 W CA 0.929 58.299 57.345 0.041 0.000 1.271 60 W CB -0.248 29.289 29.460 0.130 0.000 1.114 60 W HN 0.037 nan 8.180 nan 0.000 0.559 61 D N -0.033 120.464 120.400 0.162 0.000 2.117 61 D HA -0.212 4.303 4.640 -0.209 0.000 0.198 61 D C 2.013 178.300 176.300 -0.022 0.000 0.982 61 D CA 1.418 55.466 54.000 0.080 0.000 0.828 61 D CB -0.372 40.473 40.800 0.075 0.000 0.967 61 D HN 0.315 nan 8.370 nan 0.000 0.464 62 Q N 0.598 120.345 119.800 -0.089 0.000 2.050 62 Q HA -0.169 4.046 4.340 -0.209 0.000 0.202 62 Q C 1.737 177.591 176.000 -0.243 0.000 0.980 62 Q CA 1.193 56.901 55.803 -0.158 0.000 0.840 62 Q CB 0.173 28.806 28.738 -0.175 0.000 0.898 62 Q HN 0.051 nan 8.270 nan 0.000 0.424 63 E N 0.123 120.103 120.200 -0.367 0.000 2.077 63 E HA -0.126 4.099 4.350 -0.209 0.000 0.193 63 E C 2.113 178.585 176.600 -0.212 0.000 0.989 63 E CA 1.750 57.936 56.400 -0.357 0.000 0.800 63 E CB -0.473 28.939 29.700 -0.481 0.000 0.746 63 E HN 0.440 nan 8.360 nan 0.000 0.452 64 T N 1.243 115.736 114.554 -0.101 0.000 2.708 64 T HA -0.160 4.064 4.350 -0.209 0.000 0.266 64 T C 1.986 176.566 174.700 -0.201 0.000 1.037 64 T CA 1.520 63.562 62.100 -0.097 0.000 1.146 64 T CB -0.127 68.772 68.868 0.051 0.000 0.865 64 T HN 0.146 nan 8.240 nan 0.000 0.435 65 R N 1.253 121.664 120.500 -0.147 0.000 2.080 65 R HA -0.106 4.108 4.340 -0.209 0.000 0.236 65 R C 2.151 178.323 176.300 -0.214 0.000 1.137 65 R CA 1.712 57.720 56.100 -0.153 0.000 0.943 65 R CB -0.215 30.021 30.300 -0.106 0.000 0.846 65 R HN 0.244 nan 8.270 nan 0.000 0.431 66 N N -0.016 118.548 118.700 -0.227 0.000 2.309 66 N HA -0.127 4.487 4.740 -0.209 0.000 0.182 66 N C 1.540 176.851 175.510 -0.332 0.000 1.018 66 N CA 0.904 53.804 53.050 -0.251 0.000 0.876 66 N CB -0.131 38.215 38.487 -0.234 0.000 0.972 66 N HN 0.118 nan 8.380 nan 0.000 0.434 67 V N 1.133 120.802 119.914 -0.410 0.000 2.535 67 V HA -0.072 3.923 4.120 -0.209 0.000 0.246 67 V C 1.993 177.627 176.094 -0.766 0.000 1.045 67 V CA 1.247 63.200 62.300 -0.578 0.000 1.058 67 V CB -0.091 31.354 31.823 -0.630 0.000 0.689 67 V HN 0.104 nan 8.190 nan 0.000 0.461 68 K N 0.662 120.663 120.400 -0.665 0.000 2.002 68 K HA -0.080 4.114 4.320 -0.209 0.000 0.209 68 K C 2.261 178.593 176.600 -0.447 0.000 1.048 68 K CA 1.663 57.624 56.287 -0.544 0.000 0.930 68 K CB -0.995 31.317 32.500 -0.314 0.000 0.714 68 K HN 0.510 nan 8.250 nan 0.000 0.438 69 A N 1.390 123.999 122.820 -0.352 0.000 1.940 69 A HA -0.247 3.948 4.320 -0.209 0.000 0.219 69 A C 2.233 179.620 177.584 -0.329 0.000 1.176 69 A CA 2.009 53.878 52.037 -0.281 0.000 0.631 69 A CB -0.462 18.405 19.000 -0.221 0.000 0.814 69 A HN 0.351 nan 8.150 nan 0.000 0.446 70 Q N 0.847 120.390 119.800 -0.428 0.000 2.167 70 Q HA -0.122 4.092 4.340 -0.209 0.000 0.202 70 Q C 2.094 177.738 176.000 -0.594 0.000 0.970 70 Q CA 2.396 57.932 55.803 -0.446 0.000 0.855 70 Q CB -0.500 27.932 28.738 -0.510 0.000 0.911 70 Q HN 0.719 nan 8.270 nan 0.000 0.438 71 S N -0.922 114.210 115.700 -0.947 0.000 2.436 71 S HA -0.151 4.194 4.470 -0.209 0.000 0.228 71 S C 1.946 176.272 174.600 -0.456 0.000 1.014 71 S CA 0.804 58.319 58.200 -1.141 0.000 0.950 71 S CB -0.343 61.917 63.200 -1.566 0.000 0.784 71 S HN 0.560 nan 8.310 nan 0.000 0.504 72 Q N 1.105 120.699 119.800 -0.344 0.000 2.079 72 Q HA -0.095 4.120 4.340 -0.209 0.000 0.200 72 Q C 1.912 177.830 176.000 -0.137 0.000 0.974 72 Q CA 1.812 57.501 55.803 -0.191 0.000 0.840 72 Q CB -0.527 28.111 28.738 -0.166 0.000 0.898 72 Q HN 0.574 nan 8.270 nan 0.000 0.430 73 T N 1.169 115.633 114.554 -0.150 0.000 2.746 73 T HA -0.123 4.102 4.350 -0.209 0.000 0.267 73 T C 0.919 175.597 174.700 -0.036 0.000 1.039 73 T CA 1.467 63.517 62.100 -0.083 0.000 1.142 73 T CB -0.248 68.571 68.868 -0.083 0.000 0.866 73 T HN 0.370 nan 8.240 nan 0.000 0.444 74 D N 0.473 120.853 120.400 -0.033 0.000 2.269 74 D HA 0.037 4.551 4.640 -0.209 0.000 0.208 74 D C 2.292 178.622 176.300 0.050 0.000 0.963 74 D CA 0.563 54.600 54.000 0.061 0.000 0.864 74 D CB -0.153 40.757 40.800 0.183 0.000 0.936 74 D HN 0.272 nan 8.370 nan 0.000 0.505 75 R N 0.357 120.861 120.500 0.006 0.000 2.066 75 R HA -0.090 4.125 4.340 -0.209 0.000 0.232 75 R C 2.410 178.706 176.300 -0.007 0.000 1.131 75 R CA 1.230 57.338 56.100 0.013 0.000 0.955 75 R CB -0.182 30.111 30.300 -0.011 0.000 0.851 75 R HN 0.209 nan 8.270 nan 0.000 0.432 76 V N -0.923 118.975 119.914 -0.028 0.000 2.358 76 V HA -0.179 3.816 4.120 -0.209 0.000 0.246 76 V C 1.392 177.449 176.094 -0.062 0.000 1.047 76 V CA 1.935 64.211 62.300 -0.041 0.000 1.035 76 V CB -0.530 31.269 31.823 -0.041 0.000 0.658 76 V HN 0.094 nan 8.190 nan 0.000 0.452 77 D N 0.454 120.823 120.400 -0.051 0.000 2.158 77 D HA -0.164 4.350 4.640 -0.209 0.000 0.197 77 D C 1.976 178.197 176.300 -0.130 0.000 0.995 77 D CA 1.668 55.613 54.000 -0.092 0.000 0.846 77 D CB -0.356 40.425 40.800 -0.031 0.000 0.941 77 D HN 0.450 nan 8.370 nan 0.000 0.456 78 L N 0.456 121.653 121.223 -0.043 0.000 2.046 78 L HA -0.030 4.184 4.340 -0.209 0.000 0.208 78 L C 2.274 179.111 176.870 -0.055 0.000 1.077 78 L CA 1.852 56.695 54.840 0.004 0.000 0.747 78 L CB -0.884 41.213 42.059 0.063 0.000 0.896 78 L HN 0.089 nan 8.230 nan 0.000 0.432 79 G N -3.040 105.715 108.800 -0.076 0.000 2.551 79 G HA2 -0.127 3.707 3.960 -0.209 0.000 0.216 79 G HA3 -0.127 3.707 3.960 -0.209 0.000 0.216 79 G C 1.410 176.205 174.900 -0.175 0.000 1.137 79 G CA 0.861 45.907 45.100 -0.091 0.000 0.798 79 G HN 0.398 nan 8.290 nan 0.000 0.536 80 T N 1.661 116.060 114.554 -0.258 0.000 2.770 80 T HA 0.012 4.237 4.350 -0.209 0.000 0.263 80 T C 2.367 176.633 174.700 -0.724 0.000 1.039 80 T CA 0.554 62.377 62.100 -0.462 0.000 1.142 80 T CB -0.172 68.403 68.868 -0.487 0.000 0.868 80 T HN 0.123 nan 8.240 nan 0.000 0.435 81 L N 0.772 121.625 121.223 -0.616 0.000 2.201 81 L HA -0.007 4.207 4.340 -0.209 0.000 0.212 81 L C 2.845 179.553 176.870 -0.270 0.000 1.105 81 L CA 1.042 55.529 54.840 -0.588 0.000 0.775 81 L CB -0.605 40.907 42.059 -0.912 0.000 0.913 81 L HN 0.210 nan 8.230 nan 0.000 0.440 82 R N 0.675 121.037 120.500 -0.230 0.000 2.091 82 R HA -0.149 4.066 4.340 -0.209 0.000 0.238 82 R C 2.222 178.495 176.300 -0.044 0.000 1.136 82 R CA 1.623 57.637 56.100 -0.143 0.000 0.959 82 R CB -0.363 29.853 30.300 -0.139 0.000 0.856 82 R HN 0.351 nan 8.270 nan 0.000 0.437 83 G N -0.226 108.526 108.800 -0.081 0.000 2.414 83 G HA2 -0.239 3.595 3.960 -0.209 0.000 0.215 83 G HA3 -0.239 3.595 3.960 -0.209 0.000 0.215 83 G C 0.963 175.929 174.900 0.110 0.000 1.188 83 G CA 0.374 45.476 45.100 0.003 0.000 0.783 83 G HN 0.296 nan 8.290 nan 0.000 0.537 84 Y N -0.197 120.046 120.300 -0.096 0.000 2.365 84 Y HA -0.067 4.358 4.550 -0.209 0.000 0.287 84 Y C 1.677 177.378 175.900 -0.332 0.000 1.162 84 Y CA 0.079 58.046 58.100 -0.222 0.000 1.260 84 Y CB -0.626 37.656 38.460 -0.295 0.000 0.976 84 Y HN 0.370 nan 8.280 nan 0.000 0.548 85 Y N -0.818 119.533 120.300 0.084 0.000 2.531 85 Y HA 0.187 4.612 4.550 -0.207 0.000 0.249 85 Y C 0.190 176.119 175.900 0.048 0.000 1.168 85 Y CA -0.858 57.283 58.100 0.067 0.000 1.226 85 Y CB -0.516 37.995 38.460 0.086 0.000 1.177 85 Y HN 0.030 nan 8.280 nan 0.000 0.527 86 N N 1.741 120.523 118.700 0.136 0.000 2.667 86 N HA -0.230 4.384 4.740 -0.209 0.000 0.263 86 N C -0.943 174.627 175.510 0.099 0.000 1.038 86 N CA 0.485 53.589 53.050 0.091 0.000 0.749 86 N CB -0.789 37.741 38.487 0.072 0.000 0.892 86 N HN 0.514 nan 8.380 nan 0.000 0.546 87 Q N -0.219 119.628 119.800 0.078 0.000 2.297 87 Q HA 0.635 4.850 4.340 -0.209 0.000 0.269 87 Q C -0.017 176.019 176.000 0.061 0.000 1.051 87 Q CA -1.011 54.838 55.803 0.077 0.000 0.869 87 Q CB 1.497 30.250 28.738 0.024 0.000 1.346 87 Q HN 0.409 nan 8.270 nan 0.000 0.457 88 S N -0.557 115.199 115.700 0.094 0.000 2.652 88 S HA 0.162 4.506 4.470 -0.209 0.000 0.270 88 S C 0.246 174.904 174.600 0.097 0.000 1.243 88 S CA -0.829 57.419 58.200 0.079 0.000 0.999 88 S CB 0.687 63.931 63.200 0.074 0.000 0.973 88 S HN 0.625 nan 8.310 nan 0.000 0.544 89 E N 0.194 120.435 120.200 0.069 0.000 2.365 89 E HA 0.051 4.276 4.350 -0.209 0.000 0.188 89 E C -0.214 176.431 176.600 0.075 0.000 1.102 89 E CA -0.028 56.414 56.400 0.071 0.000 0.927 89 E CB -0.219 29.507 29.700 0.044 0.000 1.073 89 E HN 0.559 nan 8.360 nan 0.000 0.467 90 D N 1.040 121.491 120.400 0.085 0.000 2.338 90 D HA 0.000 4.515 4.640 -0.209 0.000 0.224 90 D C 1.152 177.482 176.300 0.050 0.000 0.967 90 D CA 0.507 54.541 54.000 0.058 0.000 0.896 90 D CB 0.226 41.053 40.800 0.045 0.000 1.028 90 D HN 0.181 nan 8.370 nan 0.000 0.493 91 G N 0.576 109.422 108.800 0.077 0.000 2.528 91 G HA2 0.367 4.202 3.960 -0.209 0.000 0.289 91 G HA3 0.367 4.202 3.960 -0.209 0.000 0.289 91 G C -0.173 174.686 174.900 -0.068 0.000 1.192 91 G CA -0.272 44.805 45.100 -0.038 0.000 0.921 91 G HN 0.118 nan 8.290 nan 0.000 0.512 92 S N -0.576 114.996 115.700 -0.212 0.000 2.489 92 S HA 0.649 4.994 4.470 -0.209 0.000 0.291 92 S C -0.629 173.734 174.600 -0.395 0.000 1.151 92 S CA -0.769 57.346 58.200 -0.140 0.000 1.082 92 S CB 1.368 64.517 63.200 -0.085 0.000 1.019 92 S HN 0.668 nan 8.310 nan 0.000 0.492 93 H N 0.493 119.533 119.070 -0.050 0.000 2.797 93 H HA 0.826 5.256 4.556 -0.209 0.000 0.362 93 H C 0.102 175.353 175.328 -0.129 0.000 1.183 93 H CA -0.419 55.541 56.048 -0.146 0.000 1.197 93 H CB 1.930 31.627 29.762 -0.108 0.000 1.835 93 H HN 0.895 nan 8.280 nan 0.000 0.567 94 T N -0.847 113.627 114.554 -0.135 0.000 2.909 94 T HA 0.663 4.888 4.350 -0.209 0.000 0.299 94 T C -0.911 173.774 174.700 -0.026 0.000 1.073 94 T CA -0.817 61.251 62.100 -0.053 0.000 0.999 94 T CB 0.858 69.690 68.868 -0.060 0.000 1.098 94 T HN 0.428 nan 8.240 nan 0.000 0.477 95 I N 2.099 122.730 120.570 0.101 0.000 2.406 95 I HA 0.403 4.447 4.170 -0.209 0.000 0.290 95 I C -0.254 175.960 176.117 0.161 0.000 0.999 95 I CA -0.755 60.645 61.300 0.165 0.000 1.124 95 I CB 2.116 40.233 38.000 0.194 0.000 1.289 95 I HN 0.629 nan 8.210 nan 0.000 0.441 96 Q N 6.439 126.343 119.800 0.173 0.000 2.353 96 Q HA 0.690 4.904 4.340 -0.209 0.000 0.268 96 Q C -1.239 174.905 176.000 0.240 0.000 1.045 96 Q CA -0.650 55.268 55.803 0.192 0.000 0.811 96 Q CB 3.342 32.174 28.738 0.157 0.000 1.305 96 Q HN 0.520 nan 8.270 nan 0.000 0.447 97 I N 2.564 123.294 120.570 0.268 0.000 2.533 97 I HA 0.474 4.519 4.170 -0.209 0.000 0.290 97 I C -0.944 175.225 176.117 0.088 0.000 1.056 97 I CA -0.644 60.821 61.300 0.275 0.000 1.057 97 I CB 1.879 40.144 38.000 0.442 0.000 1.240 97 I HN 0.431 nan 8.210 nan 0.000 0.423 98 M N 8.336 127.979 119.600 0.072 0.000 2.326 98 M HA 0.496 4.850 4.480 -0.209 0.000 0.292 98 M C -2.134 174.188 176.300 0.036 0.000 1.081 98 M CA -0.511 54.662 55.300 -0.212 0.000 0.919 98 M CB 2.011 34.471 32.600 -0.234 0.000 1.634 98 M HN 0.590 nan 8.290 nan 0.000 0.451 99 Y N 1.524 121.789 120.300 -0.057 0.000 2.609 99 Y HA 0.906 5.340 4.550 -0.194 0.000 0.336 99 Y C -0.760 175.220 175.900 0.132 0.000 1.129 99 Y CA -0.585 57.596 58.100 0.135 0.000 1.040 99 Y CB 1.100 39.651 38.460 0.151 0.000 1.310 99 Y HN 0.911 nan 8.280 nan 0.000 0.460 100 G N -0.466 108.420 108.800 0.143 0.000 2.349 100 G HA2 0.514 4.349 3.960 -0.209 0.000 0.294 100 G HA3 0.514 4.349 3.960 -0.209 0.000 0.294 100 G C -1.680 172.936 174.900 -0.472 0.000 1.380 100 G CA -0.446 44.676 45.100 0.037 0.000 0.811 100 G HN 1.557 nan 8.290 nan 0.000 0.519 101 c N -0.657 117.874 118.600 -0.116 0.000 2.707 101 c HA 0.912 5.356 4.570 -0.209 0.000 0.313 101 c C -1.221 172.864 174.090 -0.009 0.000 1.209 101 c CA -1.225 55.017 56.329 -0.145 0.000 1.635 101 c CB 1.753 44.272 42.510 0.015 0.000 2.206 101 c HN 0.644 nan 8.230 nan 0.000 0.485 102 D N 1.214 121.549 120.400 -0.110 0.000 2.362 102 D HA 0.655 5.170 4.640 -0.209 0.000 0.247 102 D C -0.277 175.918 176.300 -0.175 0.000 1.050 102 D CA -0.042 53.926 54.000 -0.054 0.000 0.839 102 D CB 2.149 42.946 40.800 -0.005 0.000 1.283 102 D HN 0.876 nan 8.370 nan 0.000 0.477 103 V N -0.954 118.927 119.914 -0.056 0.000 2.914 103 V HA 0.987 4.982 4.120 -0.209 0.000 0.314 103 V C 0.491 176.576 176.094 -0.016 0.000 1.084 103 V CA -0.778 61.492 62.300 -0.049 0.000 0.963 103 V CB 1.646 33.480 31.823 0.019 0.000 1.025 103 V HN 0.472 nan 8.190 nan 0.000 0.432 104 G N 1.333 110.120 108.800 -0.023 0.000 2.537 104 G HA2 0.575 4.410 3.960 -0.209 0.000 0.297 104 G HA3 0.575 4.410 3.960 -0.209 0.000 0.297 104 G C -1.742 173.167 174.900 0.016 0.000 1.310 104 G CA -1.352 43.737 45.100 -0.018 0.000 1.027 104 G HN 0.625 nan 8.290 nan 0.000 0.505 105 P HA -0.128 nan 4.420 nan 0.000 0.218 105 P C 0.931 178.251 177.300 0.033 0.000 1.150 105 P CA 1.630 64.746 63.100 0.026 0.000 0.841 105 P CB 0.165 31.867 31.700 0.003 0.000 0.784 106 D N -2.547 117.865 120.400 0.020 0.000 2.325 106 D HA 0.116 4.631 4.640 -0.209 0.000 0.225 106 D C 1.201 177.510 176.300 0.016 0.000 1.096 106 D CA 0.390 54.399 54.000 0.015 0.000 0.844 106 D CB -0.913 39.892 40.800 0.009 0.000 0.925 106 D HN 0.178 nan 8.370 nan 0.000 0.513 107 G N 1.190 110.007 108.800 0.028 0.000 2.225 107 G HA2 -0.352 3.482 3.960 -0.209 0.000 0.267 107 G HA3 -0.352 3.482 3.960 -0.209 0.000 0.267 107 G C 0.087 175.002 174.900 0.026 0.000 1.024 107 G CA -0.067 45.048 45.100 0.025 0.000 0.784 107 G HN 0.417 nan 8.290 nan 0.000 0.507 108 R N -1.098 119.419 120.500 0.029 0.000 2.368 108 R HA 0.497 4.712 4.340 -0.209 0.000 0.302 108 R C 0.491 176.836 176.300 0.075 0.000 1.002 108 R CA -0.999 55.134 56.100 0.056 0.000 0.929 108 R CB 0.793 31.122 30.300 0.049 0.000 1.073 108 R HN 0.210 nan 8.270 nan 0.000 0.464 109 F N 3.264 123.207 119.950 -0.011 0.000 2.604 109 F HA -0.182 4.220 4.527 -0.208 0.000 0.390 109 F C 0.404 176.205 175.800 0.001 0.000 1.053 109 F CA 0.561 58.554 58.000 -0.011 0.000 1.256 109 F CB 0.424 39.408 39.000 -0.026 0.000 0.996 109 F HN 0.470 nan 8.300 nan 0.000 0.564 110 L N 5.259 126.018 121.223 -0.773 0.000 2.777 110 L HA 0.428 4.642 4.340 -0.209 0.000 0.172 110 L C 0.204 176.676 176.870 -0.663 0.000 1.179 110 L CA 0.529 55.080 54.840 -0.482 0.000 0.859 110 L CB -0.166 41.733 42.059 -0.268 0.000 1.269 110 L HN 0.667 nan 8.230 nan 0.000 0.511 111 R N -1.145 118.885 120.500 -0.783 0.000 2.808 111 R HA 0.619 4.834 4.340 -0.209 0.000 0.272 111 R C -1.399 174.663 176.300 -0.397 0.000 0.995 111 R CA -0.395 55.479 56.100 -0.376 0.000 0.917 111 R CB 1.853 32.144 30.300 -0.016 0.000 1.217 111 R HN 0.310 nan 8.270 nan 0.000 0.471 112 G N 1.895 110.724 108.800 0.048 0.000 2.719 112 G HA2 0.608 4.443 3.960 -0.209 0.000 0.298 112 G HA3 0.608 4.443 3.960 -0.209 0.000 0.298 112 G C -2.036 172.805 174.900 -0.098 0.000 1.411 112 G CA -0.491 44.562 45.100 -0.078 0.000 0.991 112 G HN 0.509 nan 8.290 nan 0.000 0.509 113 Y N -1.042 119.373 120.300 0.190 0.000 2.624 113 Y HA 0.878 5.303 4.550 -0.209 0.000 0.334 113 Y C -0.659 175.381 175.900 0.234 0.000 1.155 113 Y CA -1.877 56.322 58.100 0.165 0.000 1.046 113 Y CB 1.788 40.318 38.460 0.117 0.000 1.316 113 Y HN 0.790 nan 8.280 nan 0.000 0.457 114 R N 1.266 122.003 120.500 0.396 0.000 2.536 114 R HA 0.633 4.848 4.340 -0.209 0.000 0.269 114 R C -2.163 174.399 176.300 0.435 0.000 1.113 114 R CA -0.370 55.993 56.100 0.438 0.000 0.948 114 R CB 1.940 32.487 30.300 0.412 0.000 1.237 114 R HN 0.919 nan 8.270 nan 0.000 0.441 115 Q N 2.312 122.353 119.800 0.402 0.000 2.340 115 Q HA 0.366 4.581 4.340 -0.209 0.000 0.276 115 Q C -1.681 174.527 176.000 0.347 0.000 1.048 115 Q CA -1.121 54.900 55.803 0.362 0.000 0.832 115 Q CB 2.943 31.842 28.738 0.269 0.000 1.373 115 Q HN 0.576 nan 8.270 nan 0.000 0.409 116 D N 0.700 121.318 120.400 0.364 0.000 2.457 116 D HA 0.761 5.276 4.640 -0.209 0.000 0.240 116 D C -1.252 175.246 176.300 0.330 0.000 1.041 116 D CA -0.436 53.772 54.000 0.347 0.000 0.861 116 D CB 1.960 42.993 40.800 0.388 0.000 1.394 116 D HN 0.568 nan 8.370 nan 0.000 0.473 117 A N 0.976 123.963 122.820 0.278 0.000 2.454 117 A HA 0.654 4.849 4.320 -0.209 0.000 0.302 117 A C -1.878 175.855 177.584 0.249 0.000 1.079 117 A CA -0.698 51.499 52.037 0.266 0.000 0.731 117 A CB 1.314 20.427 19.000 0.188 0.000 1.299 117 A HN 0.470 nan 8.150 nan 0.000 0.413 118 Y N 0.887 121.237 120.300 0.084 0.000 2.409 118 Y HA 0.414 4.839 4.550 -0.208 0.000 0.343 118 Y C -0.165 175.724 175.900 -0.018 0.000 0.973 118 Y CA -0.873 57.213 58.100 -0.023 0.000 1.064 118 Y CB 1.322 39.721 38.460 -0.102 0.000 1.207 118 Y HN 0.875 nan 8.280 nan 0.000 0.452 119 D N 4.565 124.556 120.400 -0.682 0.000 2.720 119 D HA -0.201 4.313 4.640 -0.209 0.000 0.229 119 D C 1.239 177.430 176.300 -0.182 0.000 1.198 119 D CA 1.968 55.694 54.000 -0.457 0.000 0.639 119 D CB -0.954 39.528 40.800 -0.530 0.000 1.003 119 D HN 1.185 nan 8.370 nan 0.000 0.411 120 G N -0.639 108.107 108.800 -0.090 0.000 2.189 120 G HA2 -0.372 3.463 3.960 -0.209 0.000 0.267 120 G HA3 -0.372 3.463 3.960 -0.209 0.000 0.267 120 G C 0.380 175.293 174.900 0.022 0.000 0.975 120 G CA 0.921 46.008 45.100 -0.021 0.000 0.644 120 G HN 0.513 nan 8.290 nan 0.000 0.537 121 K N 0.425 120.853 120.400 0.046 0.000 2.267 121 K HA 0.417 4.612 4.320 -0.209 0.000 0.246 121 K C -0.713 175.990 176.600 0.170 0.000 0.954 121 K CA -1.082 55.263 56.287 0.097 0.000 0.824 121 K CB 1.108 33.666 32.500 0.097 0.000 1.167 121 K HN 0.034 nan 8.250 nan 0.000 0.431 122 D N 1.217 121.715 120.400 0.165 0.000 2.472 122 D HA -0.076 4.438 4.640 -0.209 0.000 0.237 122 D C -0.019 176.449 176.300 0.279 0.000 1.141 122 D CA 0.744 54.864 54.000 0.200 0.000 0.875 122 D CB 0.500 41.388 40.800 0.147 0.000 1.192 122 D HN 0.470 nan 8.370 nan 0.000 0.450 123 Y N 1.976 122.369 120.300 0.156 0.000 3.059 123 Y HA 0.398 4.822 4.550 -0.210 0.000 0.212 123 Y C -0.126 175.831 175.900 0.095 0.000 0.947 123 Y CA -0.101 58.086 58.100 0.145 0.000 1.571 123 Y CB 0.586 39.140 38.460 0.157 0.000 1.432 123 Y HN 0.392 nan 8.280 nan 0.000 0.450 124 I N 1.343 122.028 120.570 0.193 0.000 2.607 124 I HA 0.681 4.725 4.170 -0.209 0.000 0.290 124 I C -1.599 174.718 176.117 0.335 0.000 1.129 124 I CA -0.875 60.485 61.300 0.099 0.000 1.042 124 I CB 1.739 39.648 38.000 -0.151 0.000 1.242 124 I HN 0.287 nan 8.210 nan 0.000 0.421 125 A N 6.585 129.633 122.820 0.380 0.000 2.380 125 A HA 0.742 4.937 4.320 -0.209 0.000 0.315 125 A C -1.587 176.305 177.584 0.513 0.000 1.101 125 A CA -0.588 51.711 52.037 0.437 0.000 0.771 125 A CB 1.686 20.849 19.000 0.272 0.000 1.287 125 A HN 0.638 nan 8.150 nan 0.000 0.436 126 L N 1.605 123.037 121.223 0.348 0.000 2.350 126 L HA 0.332 4.546 4.340 -0.209 0.000 0.275 126 L C 0.044 176.892 176.870 -0.037 0.000 1.099 126 L CA -0.220 54.538 54.840 -0.137 0.000 0.808 126 L CB 0.484 42.367 42.059 -0.293 0.000 1.149 126 L HN 0.710 nan 8.230 nan 0.000 0.442 127 N N 2.628 121.254 118.700 -0.123 0.000 2.467 127 N HA -0.014 4.601 4.740 -0.209 0.000 0.262 127 N C 0.718 176.223 175.510 -0.009 0.000 1.234 127 N CA -0.046 52.987 53.050 -0.029 0.000 0.952 127 N CB 0.729 39.194 38.487 -0.038 0.000 1.158 127 N HN 0.746 nan 8.380 nan 0.000 0.463 128 E N 0.691 120.911 120.200 0.034 0.000 2.147 128 E HA -0.276 3.949 4.350 -0.209 0.000 0.199 128 E C 0.428 177.057 176.600 0.048 0.000 1.005 128 E CA 2.028 58.465 56.400 0.060 0.000 0.810 128 E CB 0.026 29.760 29.700 0.057 0.000 0.736 128 E HN 0.657 nan 8.360 nan 0.000 0.460 129 D N -0.256 120.150 120.400 0.010 0.000 2.347 129 D HA -0.130 4.385 4.640 -0.209 0.000 0.215 129 D C 0.818 177.096 176.300 -0.038 0.000 0.976 129 D CA 0.604 54.602 54.000 -0.003 0.000 0.884 129 D CB -0.245 40.546 40.800 -0.015 0.000 0.915 129 D HN 0.395 nan 8.370 nan 0.000 0.526 130 L N -1.409 119.767 121.223 -0.077 0.000 3.717 130 L HA -0.274 3.940 4.340 -0.209 0.000 0.411 130 L C 1.050 177.811 176.870 -0.182 0.000 1.233 130 L CA 0.285 55.039 54.840 -0.143 0.000 0.917 130 L CB -1.655 40.352 42.059 -0.086 0.000 1.902 130 L HN 0.216 nan 8.230 nan 0.000 0.894 131 R N -0.955 119.432 120.500 -0.189 0.000 2.507 131 R HA 0.206 4.420 4.340 -0.209 0.000 0.230 131 R C 0.694 176.893 176.300 -0.168 0.000 0.897 131 R CA 0.846 56.861 56.100 -0.141 0.000 1.006 131 R CB 1.091 31.351 30.300 -0.067 0.000 1.341 131 R HN 0.501 nan 8.270 nan 0.000 0.604 132 S N -1.125 114.430 115.700 -0.241 0.000 2.661 132 S HA 0.571 4.915 4.470 -0.209 0.000 0.285 132 S C -1.226 173.172 174.600 -0.336 0.000 1.138 132 S CA -0.947 57.147 58.200 -0.177 0.000 0.855 132 S CB 1.456 64.647 63.200 -0.014 0.000 1.136 132 S HN 0.158 nan 8.310 nan 0.000 0.484 133 W N 0.097 121.460 121.300 0.106 0.000 2.655 133 W HA 0.663 5.196 4.660 -0.213 0.000 0.358 133 W C -0.349 176.205 176.519 0.059 0.000 1.100 133 W CA -0.582 56.830 57.345 0.112 0.000 1.195 133 W CB 1.739 31.286 29.460 0.146 0.000 1.403 133 W HN 0.577 nan 8.180 nan 0.000 0.589 134 T N 1.962 116.706 114.554 0.316 0.000 2.864 134 T HA 0.608 4.833 4.350 -0.209 0.000 0.299 134 T C -0.417 174.346 174.700 0.105 0.000 1.011 134 T CA -0.487 61.710 62.100 0.162 0.000 0.975 134 T CB 0.653 69.595 68.868 0.124 0.000 0.962 134 T HN 0.503 nan 8.240 nan 0.000 0.448 135 A N 2.129 124.958 122.820 0.015 0.000 2.310 135 A HA 0.776 4.970 4.320 -0.209 0.000 0.299 135 A C 1.346 178.883 177.584 -0.078 0.000 1.147 135 A CA -0.369 51.602 52.037 -0.110 0.000 0.818 135 A CB 0.479 19.368 19.000 -0.185 0.000 1.096 135 A HN 0.953 nan 8.150 nan 0.000 0.495 136 A N 1.541 124.298 122.820 -0.104 0.000 2.021 136 A HA 0.362 4.556 4.320 -0.209 0.000 0.216 136 A C 0.572 178.144 177.584 -0.020 0.000 1.163 136 A CA 1.640 53.665 52.037 -0.020 0.000 0.676 136 A CB -0.291 18.734 19.000 0.042 0.000 0.818 136 A HN 0.982 nan 8.150 nan 0.000 0.453 137 D N -4.448 115.906 120.400 -0.078 0.000 2.779 137 D HA 0.264 4.778 4.640 -0.209 0.000 0.331 137 D C 0.425 176.638 176.300 -0.144 0.000 1.331 137 D CA -0.602 53.362 54.000 -0.060 0.000 0.866 137 D CB -0.262 40.556 40.800 0.029 0.000 1.409 137 D HN -0.091 nan 8.370 nan 0.000 0.486 138 M N 0.093 119.610 119.600 -0.138 0.000 2.192 138 M HA -0.127 4.228 4.480 -0.209 0.000 0.259 138 M C 1.926 178.048 176.300 -0.296 0.000 1.071 138 M CA 2.576 57.760 55.300 -0.193 0.000 1.082 138 M CB -0.451 32.050 32.600 -0.165 0.000 1.373 138 M HN 0.593 nan 8.290 nan 0.000 0.408 139 A N 0.015 122.627 122.820 -0.346 0.000 1.897 139 A HA 0.103 4.297 4.320 -0.209 0.000 0.215 139 A C 2.365 179.751 177.584 -0.329 0.000 1.181 139 A CA 1.528 53.308 52.037 -0.428 0.000 0.620 139 A CB -0.847 17.773 19.000 -0.632 0.000 0.821 139 A HN 0.475 nan 8.150 nan 0.000 0.443 140 A N -0.955 121.604 122.820 -0.435 0.000 2.015 140 A HA -0.125 4.070 4.320 -0.209 0.000 0.219 140 A C 2.068 179.337 177.584 -0.525 0.000 1.163 140 A CA 1.894 53.411 52.037 -0.865 0.000 0.646 140 A CB -0.389 18.012 19.000 -0.999 0.000 0.806 140 A HN 0.526 nan 8.150 nan 0.000 0.448 141 Q N 0.135 119.716 119.800 -0.365 0.000 2.167 141 Q HA -0.035 4.180 4.340 -0.209 0.000 0.202 141 Q C 1.633 177.463 176.000 -0.284 0.000 0.970 141 Q CA 1.469 57.109 55.803 -0.272 0.000 0.855 141 Q CB -0.468 28.147 28.738 -0.205 0.000 0.911 141 Q HN 0.715 nan 8.270 nan 0.000 0.438 142 I N -0.562 119.792 120.570 -0.359 0.000 2.202 142 I HA -0.271 3.774 4.170 -0.209 0.000 0.242 142 I C 1.906 177.850 176.117 -0.289 0.000 1.091 142 I CA 1.557 62.640 61.300 -0.362 0.000 1.368 142 I CB -0.479 37.137 38.000 -0.641 0.000 1.058 142 I HN 0.194 nan 8.210 nan 0.000 0.410 143 T N 0.579 114.941 114.554 -0.319 0.000 2.746 143 T HA -0.223 4.002 4.350 -0.209 0.000 0.267 143 T C 1.889 176.203 174.700 -0.644 0.000 1.039 143 T CA 1.436 63.250 62.100 -0.477 0.000 1.142 143 T CB -0.183 68.347 68.868 -0.563 0.000 0.866 143 T HN 0.310 nan 8.240 nan 0.000 0.444 144 K N 1.112 121.222 120.400 -0.484 0.000 1.985 144 K HA -0.118 4.076 4.320 -0.209 0.000 0.210 144 K C 2.515 179.041 176.600 -0.123 0.000 1.047 144 K CA 1.248 57.351 56.287 -0.306 0.000 0.932 144 K CB -0.120 32.280 32.500 -0.166 0.000 0.716 144 K HN 0.153 nan 8.250 nan 0.000 0.439 145 R N 0.731 121.166 120.500 -0.108 0.000 2.113 145 R HA -0.202 4.012 4.340 -0.209 0.000 0.244 145 R C 2.570 178.860 176.300 -0.016 0.000 1.142 145 R CA 2.115 58.187 56.100 -0.046 0.000 0.953 145 R CB -0.318 29.941 30.300 -0.070 0.000 0.860 145 R HN 0.285 nan 8.270 nan 0.000 0.438 146 K N -0.070 120.309 120.400 -0.034 0.000 2.002 146 K HA -0.191 4.004 4.320 -0.209 0.000 0.209 146 K C 1.819 178.515 176.600 0.161 0.000 1.048 146 K CA 1.533 57.846 56.287 0.043 0.000 0.930 146 K CB -0.125 32.410 32.500 0.058 0.000 0.714 146 K HN 0.163 nan 8.250 nan 0.000 0.438 147 W N 2.110 123.321 121.300 -0.148 0.000 2.374 147 W HA -0.097 4.435 4.660 -0.213 0.000 0.288 147 W C 1.917 178.417 176.519 -0.032 0.000 1.218 147 W CA 0.800 58.040 57.345 -0.175 0.000 1.245 147 W CB -0.496 28.671 29.460 -0.488 0.000 1.126 147 W HN 0.303 nan 8.180 nan 0.000 0.545 148 E N -0.440 119.897 120.200 0.229 0.000 2.072 148 E HA -0.102 4.122 4.350 -0.209 0.000 0.190 148 E C 2.299 178.913 176.600 0.023 0.000 0.982 148 E CA 1.309 57.837 56.400 0.213 0.000 0.803 148 E CB -0.536 29.278 29.700 0.190 0.000 0.755 148 E HN 0.170 nan 8.360 nan 0.000 0.453 149 A N 1.570 124.362 122.820 -0.046 0.000 1.969 149 A HA 0.036 4.231 4.320 -0.209 0.000 0.218 149 A C 2.277 179.595 177.584 -0.443 0.000 1.169 149 A CA 1.365 53.287 52.037 -0.192 0.000 0.635 149 A CB -0.255 18.694 19.000 -0.086 0.000 0.810 149 A HN 0.238 nan 8.150 nan 0.000 0.445 150 A N -1.611 121.065 122.820 -0.240 0.000 2.251 150 A HA 0.236 4.431 4.320 -0.209 0.000 0.209 150 A C 0.554 178.048 177.584 -0.150 0.000 1.187 150 A CA 0.414 52.327 52.037 -0.207 0.000 0.823 150 A CB -0.597 18.368 19.000 -0.059 0.000 0.846 150 A HN 0.619 nan 8.150 nan 0.000 0.486 151 H N -2.422 116.703 119.070 0.091 0.000 2.770 151 H HA -0.233 4.197 4.556 -0.209 0.000 0.309 151 H C 1.440 176.824 175.328 0.093 0.000 1.206 151 H CA 0.717 56.824 56.048 0.097 0.000 1.147 151 H CB -1.968 27.825 29.762 0.052 0.000 1.422 151 H HN 0.636 nan 8.280 nan 0.000 0.420 152 A N 0.530 123.457 122.820 0.178 0.000 1.933 152 A HA 0.069 4.263 4.320 -0.209 0.000 0.218 152 A C 2.546 180.316 177.584 0.311 0.000 1.175 152 A CA 1.950 54.036 52.037 0.082 0.000 0.628 152 A CB -0.498 18.338 19.000 -0.273 0.000 0.814 152 A HN 0.646 nan 8.150 nan 0.000 0.444 153 A N -0.210 122.918 122.820 0.513 0.000 1.940 153 A HA -0.148 4.047 4.320 -0.209 0.000 0.219 153 A C 1.855 179.481 177.584 0.069 0.000 1.176 153 A CA 2.009 54.172 52.037 0.210 0.000 0.631 153 A CB -0.431 18.547 19.000 -0.036 0.000 0.814 153 A HN 0.498 nan 8.150 nan 0.000 0.446 154 E N 0.074 120.332 120.200 0.097 0.000 2.072 154 E HA -0.161 4.064 4.350 -0.209 0.000 0.191 154 E C 2.216 178.833 176.600 0.027 0.000 0.985 154 E CA 1.500 57.923 56.400 0.038 0.000 0.801 154 E CB -0.304 29.419 29.700 0.039 0.000 0.750 154 E HN 0.770 nan 8.360 nan 0.000 0.452 155 Q N -0.065 119.760 119.800 0.042 0.000 2.119 155 Q HA -0.120 4.095 4.340 -0.209 0.000 0.201 155 Q C 2.138 178.157 176.000 0.031 0.000 0.972 155 Q CA 0.859 56.672 55.803 0.017 0.000 0.847 155 Q CB -0.022 28.704 28.738 -0.020 0.000 0.903 155 Q HN 0.231 nan 8.270 nan 0.000 0.433 156 Q N 0.619 120.446 119.800 0.044 0.000 2.084 156 Q HA -0.153 4.062 4.340 -0.209 0.000 0.202 156 Q C 2.033 178.079 176.000 0.077 0.000 0.978 156 Q CA 1.277 57.118 55.803 0.064 0.000 0.844 156 Q CB -0.200 28.598 28.738 0.099 0.000 0.898 156 Q HN 0.305 nan 8.270 nan 0.000 0.426 157 R N 0.057 120.561 120.500 0.007 0.000 2.070 157 R HA -0.098 4.117 4.340 -0.209 0.000 0.233 157 R C 2.124 178.385 176.300 -0.065 0.000 1.137 157 R CA 1.321 57.389 56.100 -0.053 0.000 0.945 157 R CB -0.236 30.013 30.300 -0.085 0.000 0.845 157 R HN 0.203 nan 8.270 nan 0.000 0.430 158 A N -0.125 122.681 122.820 -0.024 0.000 2.024 158 A HA -0.228 3.967 4.320 -0.209 0.000 0.220 158 A C 1.915 179.511 177.584 0.020 0.000 1.164 158 A CA 1.442 53.466 52.037 -0.022 0.000 0.643 158 A CB -0.662 18.340 19.000 0.004 0.000 0.806 158 A HN 0.677 nan 8.150 nan 0.000 0.451 159 Y N -0.067 120.209 120.300 -0.040 0.000 2.231 159 Y HA 0.077 4.499 4.550 -0.213 0.000 0.294 159 Y C 1.852 177.775 175.900 0.038 0.000 1.120 159 Y CA 1.259 59.362 58.100 0.005 0.000 1.141 159 Y CB -0.298 38.153 38.460 -0.015 0.000 1.022 159 Y HN 0.159 nan 8.280 nan 0.000 0.523 160 L N 0.267 121.407 121.223 -0.139 0.000 2.042 160 L HA -0.209 4.006 4.340 -0.209 0.000 0.210 160 L C 2.052 178.858 176.870 -0.107 0.000 1.076 160 L CA 1.991 56.748 54.840 -0.138 0.000 0.749 160 L CB -0.453 41.629 42.059 0.039 0.000 0.893 160 L HN 0.298 nan 8.230 nan 0.000 0.432 161 E N -0.780 119.231 120.200 -0.315 0.000 2.385 161 E HA 0.010 4.235 4.350 -0.209 0.000 0.194 161 E C 1.663 178.133 176.600 -0.216 0.000 1.013 161 E CA 0.432 56.517 56.400 -0.525 0.000 0.866 161 E CB 0.252 29.474 29.700 -0.797 0.000 0.832 161 E HN 0.524 nan 8.360 nan 0.000 0.500 162 G N 0.986 109.689 108.800 -0.162 0.000 2.606 162 G HA2 -0.051 3.783 3.960 -0.209 0.000 0.213 162 G HA3 -0.051 3.783 3.960 -0.209 0.000 0.213 162 G C 1.183 176.043 174.900 -0.067 0.000 2.020 162 G CA -0.246 44.798 45.100 -0.092 0.000 0.814 162 G HN -0.062 nan 8.290 nan 0.000 0.685 163 R N -0.633 119.855 120.500 -0.020 0.000 2.117 163 R HA -0.135 4.080 4.340 -0.209 0.000 0.243 163 R C 2.552 178.913 176.300 0.103 0.000 1.143 163 R CA 1.311 57.478 56.100 0.112 0.000 0.968 163 R CB -1.071 29.441 30.300 0.352 0.000 0.863 163 R HN 0.400 nan 8.270 nan 0.000 0.444 164 c N 0.815 119.246 118.600 -0.282 0.000 2.393 164 c HA -0.133 4.311 4.570 -0.209 0.000 0.276 164 c C 2.846 176.975 174.090 0.065 0.000 1.215 164 c CA 1.394 57.606 56.329 -0.195 0.000 1.743 164 c CB -0.841 41.410 42.510 -0.431 0.000 2.044 164 c HN 0.494 nan 8.230 nan 0.000 0.464 165 V N -0.047 119.890 119.914 0.038 0.000 2.591 165 V HA -0.043 3.951 4.120 -0.209 0.000 0.249 165 V C 2.367 178.463 176.094 0.003 0.000 1.053 165 V CA 2.015 64.354 62.300 0.064 0.000 1.068 165 V CB -0.971 30.918 31.823 0.110 0.000 0.689 165 V HN 0.510 nan 8.190 nan 0.000 0.462 166 E N 0.317 120.490 120.200 -0.044 0.000 2.038 166 E HA -0.246 3.978 4.350 -0.209 0.000 0.195 166 E C 1.879 178.321 176.600 -0.264 0.000 1.000 166 E CA 2.198 58.491 56.400 -0.178 0.000 0.803 166 E CB -0.561 28.979 29.700 -0.268 0.000 0.750 166 E HN 0.834 nan 8.360 nan 0.000 0.448 167 W N 1.390 122.591 121.300 -0.165 0.000 2.402 167 W HA 0.019 4.554 4.660 -0.207 0.000 0.286 167 W C 2.375 178.551 176.519 -0.572 0.000 1.221 167 W CA 0.165 57.258 57.345 -0.420 0.000 1.257 167 W CB -0.334 28.981 29.460 -0.242 0.000 1.120 167 W HN 0.040 nan 8.180 nan 0.000 0.551 168 L N 0.416 121.658 121.223 0.032 0.000 2.093 168 L HA -0.187 4.027 4.340 -0.209 0.000 0.208 168 L C 2.521 179.369 176.870 -0.037 0.000 1.085 168 L CA 1.510 56.403 54.840 0.087 0.000 0.755 168 L CB -0.365 41.767 42.059 0.121 0.000 0.904 168 L HN -0.008 nan 8.230 nan 0.000 0.435 169 R N -0.622 119.826 120.500 -0.087 0.000 2.075 169 R HA -0.197 4.018 4.340 -0.209 0.000 0.232 169 R C 2.321 178.536 176.300 -0.142 0.000 1.126 169 R CA 1.378 57.412 56.100 -0.110 0.000 0.963 169 R CB -0.389 29.850 30.300 -0.101 0.000 0.858 169 R HN 0.356 nan 8.270 nan 0.000 0.435 170 R N 0.257 120.633 120.500 -0.208 0.000 2.092 170 R HA -0.160 4.054 4.340 -0.209 0.000 0.231 170 R C 1.629 177.894 176.300 -0.059 0.000 1.119 170 R CA 1.444 57.431 56.100 -0.188 0.000 0.970 170 R CB -0.146 29.964 30.300 -0.317 0.000 0.864 170 R HN 0.187 nan 8.270 nan 0.000 0.440 171 Y N 0.821 121.125 120.300 0.006 0.000 2.263 171 Y HA -0.066 4.361 4.550 -0.204 0.000 0.292 171 Y C 2.097 177.765 175.900 -0.387 0.000 1.130 171 Y CA 0.664 58.700 58.100 -0.106 0.000 1.179 171 Y CB -0.501 37.895 38.460 -0.106 0.000 0.998 171 Y HN 0.018 nan 8.280 nan 0.000 0.532 172 L N -0.361 120.759 121.223 -0.172 0.000 2.275 172 L HA -0.163 4.052 4.340 -0.209 0.000 0.215 172 L C 2.216 178.938 176.870 -0.247 0.000 1.119 172 L CA 1.343 55.998 54.840 -0.309 0.000 0.790 172 L CB -0.166 41.685 42.059 -0.346 0.000 0.919 172 L HN 0.124 nan 8.230 nan 0.000 0.443 173 E N 0.189 120.295 120.200 -0.157 0.000 2.127 173 E HA -0.074 4.151 4.350 -0.209 0.000 0.191 173 E C 1.706 178.263 176.600 -0.071 0.000 0.964 173 E CA 0.833 57.169 56.400 -0.106 0.000 0.832 173 E CB 0.087 29.741 29.700 -0.077 0.000 0.790 173 E HN 0.387 nan 8.360 nan 0.000 0.465 174 N N -0.777 117.909 118.700 -0.022 0.000 2.459 174 N HA -0.017 4.598 4.740 -0.209 0.000 0.181 174 N C 0.583 176.130 175.510 0.061 0.000 1.046 174 N CA 0.734 53.828 53.050 0.073 0.000 0.904 174 N CB 0.235 38.849 38.487 0.211 0.000 0.964 174 N HN 0.114 nan 8.380 nan 0.000 0.444 175 G N 0.458 109.145 108.800 -0.190 0.000 4.637 175 G HA2 0.112 3.947 3.960 -0.209 0.000 0.294 175 G HA3 0.112 3.947 3.960 -0.209 0.000 0.294 175 G C 0.612 175.277 174.900 -0.392 0.000 1.215 175 G CA -0.428 44.440 45.100 -0.388 0.000 0.943 175 G HN 0.095 nan 8.290 nan 0.000 0.572 176 K N 0.518 120.794 120.400 -0.206 0.000 2.032 176 K HA -0.128 4.067 4.320 -0.209 0.000 0.209 176 K C 1.636 178.167 176.600 -0.115 0.000 1.048 176 K CA 1.239 57.433 56.287 -0.154 0.000 0.927 176 K CB 0.050 32.498 32.500 -0.085 0.000 0.712 176 K HN 0.315 nan 8.250 nan 0.000 0.441 177 E N 0.250 120.406 120.200 -0.074 0.000 2.396 177 E HA -0.139 4.086 4.350 -0.209 0.000 0.200 177 E C 1.239 177.802 176.600 -0.062 0.000 1.023 177 E CA 1.098 57.474 56.400 -0.041 0.000 0.857 177 E CB 0.000 29.698 29.700 -0.004 0.000 0.775 177 E HN 0.370 nan 8.360 nan 0.000 0.525 178 T N -0.035 114.446 114.554 -0.121 0.000 3.151 178 T HA 0.125 4.349 4.350 -0.209 0.000 0.239 178 T C 1.853 176.426 174.700 -0.211 0.000 0.979 178 T CA -0.197 61.812 62.100 -0.152 0.000 1.194 178 T CB 0.087 68.914 68.868 -0.069 0.000 0.982 178 T HN -0.003 nan 8.240 nan 0.000 0.428 179 L N 1.193 122.265 121.223 -0.253 0.000 2.093 179 L HA 0.008 4.223 4.340 -0.209 0.000 0.208 179 L C 2.414 179.311 176.870 0.046 0.000 1.085 179 L CA 1.327 56.086 54.840 -0.136 0.000 0.755 179 L CB -0.454 41.385 42.059 -0.367 0.000 0.904 179 L HN 0.286 nan 8.230 nan 0.000 0.435 180 Q N 0.078 119.870 119.800 -0.013 0.000 2.356 180 Q HA 0.034 4.248 4.340 -0.209 0.000 0.205 180 Q C 0.345 176.422 176.000 0.129 0.000 0.901 180 Q CA -0.297 55.560 55.803 0.089 0.000 0.938 180 Q CB 0.449 29.191 28.738 0.006 0.000 1.081 180 Q HN 0.447 nan 8.270 nan 0.000 0.517 181 R N 1.296 121.855 120.500 0.098 0.000 2.726 181 R HA 0.236 4.451 4.340 -0.209 0.000 0.272 181 R C -0.091 176.349 176.300 0.235 0.000 1.097 181 R CA 0.176 56.346 56.100 0.117 0.000 1.198 181 R CB -0.127 30.206 30.300 0.055 0.000 1.114 181 R HN -0.132 nan 8.270 nan 0.000 0.550 182 T N -1.818 112.872 114.554 0.226 0.000 3.078 182 T HA 0.279 4.503 4.350 -0.209 0.000 0.328 182 T C -1.107 173.767 174.700 0.290 0.000 0.987 182 T CA -0.962 61.328 62.100 0.315 0.000 1.049 182 T CB 0.745 69.753 68.868 0.233 0.000 1.011 182 T HN 0.514 nan 8.240 nan 0.000 0.463 183 D N 6.391 126.997 120.400 0.343 0.000 2.336 183 D HA 0.270 4.785 4.640 -0.209 0.000 0.249 183 D C -1.944 174.455 176.300 0.165 0.000 1.213 183 D CA -1.086 53.051 54.000 0.229 0.000 0.870 183 D CB 1.817 42.749 40.800 0.221 0.000 1.076 183 D HN 0.408 nan 8.370 nan 0.000 0.483 184 P HA 0.196 nan 4.420 nan 0.000 0.274 184 P C -2.718 174.575 177.300 -0.010 0.000 1.237 184 P CA -1.483 61.627 63.100 0.016 0.000 0.793 184 P CB 0.374 32.121 31.700 0.078 0.000 0.977 185 P HA 0.218 nan 4.420 nan 0.000 0.287 185 P C -0.607 176.744 177.300 0.085 0.000 1.281 185 P CA -0.263 62.876 63.100 0.065 0.000 0.781 185 P CB 0.581 32.228 31.700 -0.088 0.000 0.903 186 K N 2.535 123.009 120.400 0.123 0.000 2.262 186 K HA 0.233 4.428 4.320 -0.209 0.000 0.288 186 K C 0.777 177.449 176.600 0.120 0.000 1.090 186 K CA -0.179 56.170 56.287 0.104 0.000 0.918 186 K CB -0.015 32.540 32.500 0.093 0.000 1.139 186 K HN 0.383 nan 8.250 nan 0.000 0.462 187 T N 2.517 117.142 114.554 0.119 0.000 2.689 187 T HA 0.118 4.342 4.350 -0.209 0.000 0.308 187 T C -0.080 174.766 174.700 0.244 0.000 1.021 187 T CA -0.248 61.942 62.100 0.149 0.000 0.973 187 T CB 0.207 69.149 68.868 0.123 0.000 1.113 187 T HN 0.898 nan 8.240 nan 0.000 0.522 188 H N -1.545 117.640 119.070 0.191 0.000 2.877 188 H HA 0.331 4.763 4.556 -0.206 0.000 0.246 188 H C -1.713 173.791 175.328 0.293 0.000 1.344 188 H CA -0.996 55.169 56.048 0.194 0.000 1.438 188 H CB 0.301 30.143 29.762 0.133 0.000 1.827 188 H HN 0.637 nan 8.280 nan 0.000 0.459 189 M N 2.739 122.674 119.600 0.558 0.000 2.572 189 M HA 0.542 4.897 4.480 -0.209 0.000 0.299 189 M C -1.578 174.974 176.300 0.419 0.000 1.205 189 M CA -0.283 55.361 55.300 0.574 0.000 0.876 189 M CB 2.758 35.663 32.600 0.507 0.000 1.728 189 M HN 0.756 nan 8.290 nan 0.000 0.458 190 T N 1.378 116.166 114.554 0.390 0.000 2.903 190 T HA 0.474 4.699 4.350 -0.209 0.000 0.299 190 T C -2.092 172.504 174.700 -0.173 0.000 1.093 190 T CA -0.461 61.723 62.100 0.140 0.000 1.002 190 T CB 1.121 70.062 68.868 0.122 0.000 1.127 190 T HN 0.798 nan 8.240 nan 0.000 0.488 191 H N 2.339 121.056 119.070 -0.588 0.000 2.600 191 H HA 0.494 4.925 4.556 -0.209 0.000 0.357 191 H C -1.555 173.306 175.328 -0.777 0.000 1.106 191 H CA -0.399 55.145 56.048 -0.841 0.000 1.193 191 H CB 1.248 30.067 29.762 -1.571 0.000 1.594 191 H HN 0.837 nan 8.280 nan 0.000 0.526 192 H N 4.690 123.262 119.070 -0.831 0.000 2.924 192 H HA 0.264 4.695 4.556 -0.209 0.000 0.333 192 H C -2.462 172.494 175.328 -0.620 0.000 0.979 192 H CA -1.673 54.079 56.048 -0.493 0.000 1.326 192 H CB 1.755 31.346 29.762 -0.285 0.000 1.600 192 H HN 0.467 nan 8.280 nan 0.000 0.520 193 P HA 0.022 nan 4.420 nan 0.000 0.268 193 P C 0.241 177.464 177.300 -0.128 0.000 1.205 193 P CA 0.218 63.222 63.100 -0.160 0.000 0.771 193 P CB 1.690 33.398 31.700 0.013 0.000 0.858 194 I N 0.606 121.100 120.570 -0.127 0.000 3.039 194 I HA -0.003 4.042 4.170 -0.209 0.000 0.270 194 I C 0.965 177.051 176.117 -0.052 0.000 1.150 194 I CA 0.810 62.052 61.300 -0.097 0.000 1.448 194 I CB 0.321 38.255 38.000 -0.109 0.000 1.197 194 I HN 0.490 nan 8.210 nan 0.000 0.450 195 S N -0.910 114.768 115.700 -0.038 0.000 2.595 195 S HA 0.063 4.408 4.470 -0.209 0.000 0.270 195 S C 0.135 174.729 174.600 -0.010 0.000 1.145 195 S CA -0.508 57.687 58.200 -0.008 0.000 0.825 195 S CB 1.260 64.474 63.200 0.024 0.000 1.107 195 S HN 0.291 nan 8.310 nan 0.000 0.461 196 D N 0.289 120.668 120.400 -0.036 0.000 2.315 196 D HA -0.240 4.275 4.640 -0.209 0.000 0.211 196 D C 0.794 176.999 176.300 -0.158 0.000 0.977 196 D CA 1.547 55.485 54.000 -0.103 0.000 0.894 196 D CB -0.336 40.362 40.800 -0.169 0.000 0.910 196 D HN 0.677 nan 8.370 nan 0.000 0.490 197 H N -0.187 118.874 119.070 -0.016 0.000 2.648 197 H HA 0.366 4.796 4.556 -0.209 0.000 0.265 197 H C 0.189 175.494 175.328 -0.040 0.000 0.961 197 H CA 0.293 56.328 56.048 -0.022 0.000 1.185 197 H CB 1.028 30.776 29.762 -0.022 0.000 1.449 197 H HN 0.369 nan 8.280 nan 0.000 0.523 198 E N -0.702 119.530 120.200 0.053 0.000 2.433 198 E HA 0.709 4.934 4.350 -0.209 0.000 0.278 198 E C -1.242 175.303 176.600 -0.091 0.000 0.976 198 E CA -0.908 55.473 56.400 -0.032 0.000 0.793 198 E CB 3.054 32.722 29.700 -0.053 0.000 1.311 198 E HN 0.139 nan 8.360 nan 0.000 0.460 199 A N 0.539 123.254 122.820 -0.176 0.000 2.610 199 A HA 0.718 4.913 4.320 -0.209 0.000 0.291 199 A C -1.257 176.094 177.584 -0.390 0.000 1.086 199 A CA -0.695 51.151 52.037 -0.319 0.000 0.677 199 A CB 1.967 20.764 19.000 -0.338 0.000 1.278 199 A HN 0.368 nan 8.150 nan 0.000 0.414 200 T N 1.403 115.681 114.554 -0.459 0.000 2.797 200 T HA 0.565 4.790 4.350 -0.209 0.000 0.279 200 T C -0.960 173.525 174.700 -0.358 0.000 0.991 200 T CA -0.229 61.655 62.100 -0.360 0.000 0.979 200 T CB 0.720 69.439 68.868 -0.247 0.000 0.943 200 T HN 0.343 nan 8.240 nan 0.000 0.444 201 L N 3.460 124.465 121.223 -0.364 0.000 2.280 201 L HA 0.513 4.728 4.340 -0.209 0.000 0.287 201 L C 0.384 177.268 176.870 0.024 0.000 1.023 201 L CA -0.209 54.497 54.840 -0.224 0.000 0.819 201 L CB 0.990 42.831 42.059 -0.364 0.000 1.212 201 L HN 0.450 nan 8.230 nan 0.000 0.420 202 R N 2.325 122.919 120.500 0.157 0.000 2.360 202 R HA 0.414 4.629 4.340 -0.209 0.000 0.318 202 R C -1.153 175.314 176.300 0.279 0.000 0.950 202 R CA -0.446 55.732 56.100 0.131 0.000 0.837 202 R CB 1.281 31.461 30.300 -0.200 0.000 1.165 202 R HN 0.672 nan 8.270 nan 0.000 0.458 203 c N 6.534 125.312 118.600 0.298 0.000 2.349 203 c HA 0.401 4.846 4.570 -0.209 0.000 0.348 203 c C -0.397 173.756 174.090 0.105 0.000 1.223 203 c CA -0.717 55.718 56.329 0.177 0.000 1.746 203 c CB -0.869 41.565 42.510 -0.127 0.000 2.360 203 c HN 0.797 nan 8.230 nan 0.000 0.533 204 W N 3.561 124.939 121.300 0.129 0.000 2.298 204 W HA 0.614 5.146 4.660 -0.213 0.000 0.358 204 W C 0.098 176.627 176.519 0.016 0.000 1.241 204 W CA -0.342 57.020 57.345 0.028 0.000 1.385 204 W CB 0.978 30.204 29.460 -0.390 0.000 1.225 204 W HN 0.782 nan 8.180 nan 0.000 0.654 205 A N 2.468 125.532 122.820 0.408 0.000 2.538 205 A HA 0.501 4.695 4.320 -0.209 0.000 0.293 205 A C -1.599 176.301 177.584 0.527 0.000 1.065 205 A CA -0.568 51.676 52.037 0.346 0.000 0.936 205 A CB -0.043 19.075 19.000 0.196 0.000 1.481 205 A HN 0.399 nan 8.150 nan 0.000 0.394 206 L N 0.585 122.019 121.223 0.351 0.000 2.335 206 L HA 0.792 5.006 4.340 -0.209 0.000 0.268 206 L C 1.497 178.463 176.870 0.160 0.000 1.016 206 L CA 0.655 55.626 54.840 0.218 0.000 0.805 206 L CB 0.383 42.500 42.059 0.097 0.000 1.311 206 L HN 1.504 nan 8.230 nan 0.000 0.456 207 G N 1.442 110.229 108.800 -0.022 0.000 2.396 207 G HA2 -0.282 3.553 3.960 -0.209 0.000 0.288 207 G HA3 -0.282 3.553 3.960 -0.209 0.000 0.288 207 G C -0.301 174.633 174.900 0.056 0.000 0.926 207 G CA 0.782 45.861 45.100 -0.035 0.000 1.211 207 G HN 0.521 nan 8.290 nan 0.000 0.496 208 F N -1.509 118.494 119.950 0.088 0.000 2.556 208 F HA 0.879 5.279 4.527 -0.211 0.000 0.327 208 F C -0.431 175.537 175.800 0.279 0.000 1.059 208 F CA -3.163 54.845 58.000 0.013 0.000 0.953 208 F CB 1.505 40.346 39.000 -0.264 0.000 1.227 208 F HN 0.143 nan 8.300 nan 0.000 0.478 209 Y N 1.729 122.284 120.300 0.425 0.000 2.436 209 Y HA 0.509 4.930 4.550 -0.215 0.000 0.327 209 Y C -2.995 173.226 175.900 0.535 0.000 1.138 209 Y CA -2.258 56.140 58.100 0.497 0.000 1.042 209 Y CB 2.398 41.046 38.460 0.315 0.000 1.302 209 Y HN 0.445 nan 8.280 nan 0.000 0.439 210 P HA 0.186 nan 4.420 nan 0.000 0.280 210 P C -0.148 177.138 177.300 -0.024 0.000 1.278 210 P CA 0.768 63.546 63.100 -0.538 0.000 0.787 210 P CB 0.701 32.151 31.700 -0.417 0.000 1.163 211 A N -1.246 121.352 122.820 -0.370 0.000 2.014 211 A HA -0.085 4.110 4.320 -0.209 0.000 0.218 211 A C 1.065 178.600 177.584 -0.081 0.000 1.163 211 A CA 0.948 52.724 52.037 -0.435 0.000 0.652 211 A CB -0.960 17.382 19.000 -1.097 0.000 0.808 211 A HN 0.453 nan 8.150 nan 0.000 0.449 212 E N 0.120 120.228 120.200 -0.154 0.000 2.558 212 E HA 0.248 4.473 4.350 -0.209 0.000 0.255 212 E C -0.759 175.778 176.600 -0.106 0.000 0.968 212 E CA 0.633 56.943 56.400 -0.150 0.000 0.939 212 E CB 0.181 29.760 29.700 -0.202 0.000 0.921 212 E HN 0.495 nan 8.360 nan 0.000 0.477 213 I N 2.016 122.508 120.570 -0.129 0.000 2.836 213 I HA 0.156 4.201 4.170 -0.209 0.000 0.298 213 I C -1.512 174.516 176.117 -0.149 0.000 1.600 213 I CA -0.227 60.969 61.300 -0.174 0.000 0.972 213 I CB 2.206 39.962 38.000 -0.407 0.000 1.385 213 I HN 0.312 nan 8.210 nan 0.000 0.520 214 T N 6.249 120.720 114.554 -0.139 0.000 3.011 214 T HA 0.541 4.766 4.350 -0.209 0.000 0.303 214 T C -1.139 173.500 174.700 -0.102 0.000 0.997 214 T CA -0.380 61.658 62.100 -0.103 0.000 1.007 214 T CB 1.215 70.037 68.868 -0.076 0.000 1.017 214 T HN 0.322 nan 8.240 nan 0.000 0.443 215 L N 4.032 125.194 121.223 -0.102 0.000 2.298 215 L HA 0.735 4.949 4.340 -0.209 0.000 0.284 215 L C 0.400 177.196 176.870 -0.122 0.000 1.013 215 L CA -0.799 53.964 54.840 -0.129 0.000 0.824 215 L CB 1.499 43.486 42.059 -0.119 0.000 1.221 215 L HN 0.723 nan 8.230 nan 0.000 0.418 216 T N -1.846 112.606 114.554 -0.170 0.000 2.912 216 T HA 0.534 4.759 4.350 -0.209 0.000 0.299 216 T C -1.139 173.398 174.700 -0.272 0.000 1.052 216 T CA -0.647 61.383 62.100 -0.116 0.000 0.996 216 T CB 1.242 70.100 68.868 -0.017 0.000 1.070 216 T HN 0.374 nan 8.240 nan 0.000 0.465 217 W N 1.407 122.669 121.300 -0.063 0.000 2.449 217 W HA 0.601 5.135 4.660 -0.210 0.000 0.331 217 W C 0.238 176.705 176.519 -0.086 0.000 1.119 217 W CA -0.531 56.771 57.345 -0.071 0.000 1.240 217 W CB 1.547 31.036 29.460 0.048 0.000 1.251 217 W HN 0.665 nan 8.180 nan 0.000 0.576 218 Q N 1.947 121.859 119.800 0.187 0.000 2.359 218 Q HA 0.343 4.558 4.340 -0.209 0.000 0.274 218 Q C -0.818 175.122 176.000 -0.100 0.000 1.074 218 Q CA -1.385 54.447 55.803 0.049 0.000 0.810 218 Q CB 2.765 31.530 28.738 0.044 0.000 1.342 218 Q HN 0.448 nan 8.270 nan 0.000 0.427 219 R N 2.476 122.857 120.500 -0.198 0.000 2.287 219 R HA 0.089 4.303 4.340 -0.209 0.000 0.327 219 R C -0.883 175.307 176.300 -0.184 0.000 1.109 219 R CA -0.019 55.848 56.100 -0.389 0.000 1.013 219 R CB 0.053 30.163 30.300 -0.317 0.000 1.126 219 R HN 0.579 nan 8.270 nan 0.000 0.503 220 D N 3.936 124.250 120.400 -0.143 0.000 2.686 220 D HA -0.195 4.319 4.640 -0.209 0.000 0.235 220 D C 0.587 176.882 176.300 -0.008 0.000 1.160 220 D CA 1.937 55.910 54.000 -0.044 0.000 0.645 220 D CB -0.933 39.843 40.800 -0.040 0.000 1.039 220 D HN 1.093 nan 8.370 nan 0.000 0.423 221 G N -0.300 108.513 108.800 0.022 0.000 2.132 221 G HA2 -0.294 3.541 3.960 -0.209 0.000 0.234 221 G HA3 -0.294 3.541 3.960 -0.209 0.000 0.234 221 G C -0.010 174.909 174.900 0.031 0.000 0.989 221 G CA 0.326 45.453 45.100 0.045 0.000 0.676 221 G HN 0.394 nan 8.290 nan 0.000 0.522 222 E N 0.814 121.019 120.200 0.009 0.000 2.218 222 E HA 0.513 4.737 4.350 -0.209 0.000 0.263 222 E C -0.728 175.879 176.600 0.012 0.000 0.879 222 E CA -0.676 55.727 56.400 0.005 0.000 0.762 222 E CB 0.901 30.591 29.700 -0.017 0.000 1.166 222 E HN 0.321 nan 8.360 nan 0.000 0.415 223 D N 2.506 122.928 120.400 0.037 0.000 2.350 223 D HA 0.155 4.669 4.640 -0.209 0.000 0.249 223 D C -0.303 176.028 176.300 0.052 0.000 1.119 223 D CA 0.168 54.201 54.000 0.055 0.000 0.886 223 D CB 0.715 41.552 40.800 0.060 0.000 1.195 223 D HN 0.170 nan 8.370 nan 0.000 0.437 224 Q N 1.036 120.885 119.800 0.082 0.000 2.413 224 Q HA 0.238 4.452 4.340 -0.209 0.000 0.258 224 Q C -0.328 175.728 176.000 0.095 0.000 1.037 224 Q CA -0.364 55.486 55.803 0.079 0.000 0.764 224 Q CB 1.267 30.059 28.738 0.090 0.000 1.217 224 Q HN 0.517 nan 8.270 nan 0.000 0.490 225 T N -0.158 114.435 114.554 0.065 0.000 3.273 225 T HA 0.138 4.362 4.350 -0.209 0.000 0.254 225 T C 0.441 175.166 174.700 0.043 0.000 1.002 225 T CA -0.108 62.026 62.100 0.058 0.000 0.913 225 T CB -0.099 68.793 68.868 0.039 0.000 1.056 225 T HN 0.503 nan 8.240 nan 0.000 0.576 226 Q N 1.196 121.021 119.800 0.042 0.000 2.155 226 Q HA 0.191 4.406 4.340 -0.209 0.000 0.278 226 Q C -0.927 175.085 176.000 0.020 0.000 0.851 226 Q CA -0.358 55.460 55.803 0.026 0.000 1.052 226 Q CB 0.686 29.436 28.738 0.019 0.000 1.307 226 Q HN 0.407 nan 8.270 nan 0.000 0.403 227 D N -1.085 119.329 120.400 0.023 0.000 2.817 227 D HA -0.015 4.499 4.640 -0.209 0.000 0.316 227 D C -0.198 176.091 176.300 -0.017 0.000 1.565 227 D CA -0.022 53.979 54.000 0.001 0.000 0.901 227 D CB -0.309 40.495 40.800 0.007 0.000 1.520 227 D HN 0.136 nan 8.370 nan 0.000 0.404 228 T N -2.194 112.370 114.554 0.017 0.000 2.848 228 T HA 0.594 4.819 4.350 -0.209 0.000 0.285 228 T C -0.409 174.335 174.700 0.073 0.000 0.995 228 T CA -0.701 61.420 62.100 0.035 0.000 0.970 228 T CB 2.862 71.809 68.868 0.133 0.000 0.976 228 T HN 0.037 nan 8.240 nan 0.000 0.441 229 E N 1.799 122.057 120.200 0.096 0.000 2.313 229 E HA 0.562 4.787 4.350 -0.209 0.000 0.272 229 E C -1.344 175.369 176.600 0.187 0.000 1.038 229 E CA -0.953 55.531 56.400 0.140 0.000 0.863 229 E CB 0.888 30.706 29.700 0.198 0.000 1.060 229 E HN 0.613 nan 8.360 nan 0.000 0.402 230 L N 5.429 126.676 121.223 0.040 0.000 2.562 230 L HA 0.314 4.528 4.340 -0.209 0.000 0.266 230 L C -1.277 175.409 176.870 -0.308 0.000 0.949 230 L CA -0.749 54.029 54.840 -0.105 0.000 0.879 230 L CB 1.501 43.538 42.059 -0.037 0.000 1.278 230 L HN 0.402 nan 8.230 nan 0.000 0.404 231 V N 1.069 120.583 119.914 -0.665 0.000 3.134 231 V HA 0.612 4.606 4.120 -0.209 0.000 0.313 231 V C 0.332 176.204 176.094 -0.370 0.000 1.069 231 V CA -0.692 61.253 62.300 -0.591 0.000 1.048 231 V CB 1.094 32.365 31.823 -0.920 0.000 1.119 231 V HN 0.842 nan 8.190 nan 0.000 0.461 232 E N 0.784 120.832 120.200 -0.252 0.000 2.392 232 E HA 0.214 4.438 4.350 -0.209 0.000 0.264 232 E C -0.063 176.455 176.600 -0.137 0.000 1.024 232 E CA -0.126 56.180 56.400 -0.158 0.000 0.903 232 E CB 0.589 30.223 29.700 -0.109 0.000 0.963 232 E HN 0.815 nan 8.360 nan 0.000 0.432 233 T N 3.650 118.158 114.554 -0.078 0.000 2.928 233 T HA 0.079 4.304 4.350 -0.209 0.000 0.305 233 T C 0.255 174.984 174.700 0.047 0.000 1.035 233 T CA 0.225 62.331 62.100 0.009 0.000 1.145 233 T CB 0.137 69.012 68.868 0.012 0.000 0.963 233 T HN 0.427 nan 8.240 nan 0.000 0.545 234 R N 3.318 123.894 120.500 0.125 0.000 2.837 234 R HA 0.602 4.817 4.340 -0.209 0.000 0.271 234 R C -3.254 173.199 176.300 0.255 0.000 0.993 234 R CA -2.473 53.720 56.100 0.156 0.000 0.931 234 R CB 1.469 31.810 30.300 0.069 0.000 1.206 234 R HN 0.269 nan 8.270 nan 0.000 0.474 235 P HA 0.126 nan 4.420 nan 0.000 0.287 235 P C 0.021 177.239 177.300 -0.137 0.000 1.294 235 P CA -0.171 62.864 63.100 -0.109 0.000 0.776 235 P CB 1.748 33.414 31.700 -0.057 0.000 0.889 236 A N 3.817 126.498 122.820 -0.232 0.000 2.015 236 A HA 0.174 4.369 4.320 -0.209 0.000 0.219 236 A C 1.736 179.249 177.584 -0.118 0.000 1.163 236 A CA 1.807 53.764 52.037 -0.135 0.000 0.646 236 A CB -1.274 17.634 19.000 -0.153 0.000 0.806 236 A HN 0.677 nan 8.150 nan 0.000 0.448 237 G N -0.394 108.304 108.800 -0.170 0.000 2.253 237 G HA2 -0.260 3.574 3.960 -0.209 0.000 0.209 237 G HA3 -0.260 3.574 3.960 -0.209 0.000 0.209 237 G C 0.455 175.290 174.900 -0.108 0.000 0.997 237 G CA 0.816 45.848 45.100 -0.114 0.000 0.640 237 G HN 0.758 nan 8.290 nan 0.000 0.496 238 D N 0.277 120.602 120.400 -0.124 0.000 2.339 238 D HA 0.444 4.959 4.640 -0.209 0.000 0.217 238 D C 1.779 178.014 176.300 -0.109 0.000 1.050 238 D CA 0.897 54.840 54.000 -0.094 0.000 0.856 238 D CB -0.122 40.633 40.800 -0.076 0.000 0.922 238 D HN 1.631 nan 8.370 nan 0.000 0.518 239 G N -0.327 108.371 108.800 -0.171 0.000 2.284 239 G HA2 -0.210 3.625 3.960 -0.209 0.000 0.201 239 G HA3 -0.210 3.625 3.960 -0.209 0.000 0.201 239 G C 0.537 175.305 174.900 -0.221 0.000 0.998 239 G CA 0.156 45.163 45.100 -0.156 0.000 0.651 239 G HN 0.733 nan 8.290 nan 0.000 0.489 240 T N -1.240 113.144 114.554 -0.283 0.000 2.884 240 T HA 0.816 5.041 4.350 -0.209 0.000 0.277 240 T C -0.096 174.182 174.700 -0.704 0.000 0.976 240 T CA -0.648 61.296 62.100 -0.260 0.000 0.956 240 T CB 2.080 70.867 68.868 -0.136 0.000 1.113 240 T HN 0.345 nan 8.240 nan 0.000 0.554 241 F N 0.089 119.784 119.950 -0.425 0.000 2.654 241 F HA 0.638 5.006 4.527 -0.265 0.000 0.334 241 F C 0.072 175.167 175.800 -1.174 0.000 1.078 241 F CA -0.819 56.755 58.000 -0.708 0.000 0.986 241 F CB 2.250 40.845 39.000 -0.676 0.000 1.362 241 F HN 0.828 nan 8.300 nan 0.000 0.498 242 Q N 0.693 120.235 119.800 -0.431 0.000 2.534 242 Q HA 0.701 4.916 4.340 -0.209 0.000 0.290 242 Q C -1.823 174.380 176.000 0.339 0.000 0.991 242 Q CA -1.343 54.451 55.803 -0.016 0.000 0.783 242 Q CB 3.643 32.459 28.738 0.129 0.000 1.470 242 Q HN 0.603 nan 8.270 nan 0.000 0.406 243 K N 0.767 121.441 120.400 0.456 0.000 2.639 243 K HA 0.429 4.624 4.320 -0.209 0.000 0.279 243 K C -2.063 174.609 176.600 0.121 0.000 0.976 243 K CA -0.549 55.845 56.287 0.178 0.000 0.861 243 K CB 1.836 34.451 32.500 0.192 0.000 1.436 243 K HN 0.829 nan 8.250 nan 0.000 0.400 244 W N 1.253 122.450 121.300 -0.171 0.000 3.107 244 W HA 0.824 5.366 4.660 -0.196 0.000 0.331 244 W C -1.840 174.552 176.519 -0.212 0.000 1.204 244 W CA -1.093 56.033 57.345 -0.365 0.000 1.184 244 W CB 1.472 30.309 29.460 -1.039 0.000 1.421 244 W HN 0.682 nan 8.180 nan 0.000 0.544 245 A N 1.544 124.590 122.820 0.377 0.000 2.371 245 A HA 0.874 5.069 4.320 -0.209 0.000 0.311 245 A C -1.109 176.873 177.584 0.664 0.000 1.068 245 A CA -0.511 51.790 52.037 0.440 0.000 0.744 245 A CB 1.342 20.477 19.000 0.226 0.000 1.239 245 A HN 1.167 nan 8.150 nan 0.000 0.435 246 A N 0.800 123.950 122.820 0.551 0.000 2.346 246 A HA 0.933 5.128 4.320 -0.209 0.000 0.313 246 A C -0.749 176.785 177.584 -0.083 0.000 1.140 246 A CA -0.524 51.653 52.037 0.233 0.000 0.826 246 A CB 1.623 20.631 19.000 0.014 0.000 1.332 246 A HN 2.238 nan 8.150 nan 0.000 0.457 247 V N 0.253 119.909 119.914 -0.430 0.000 3.077 247 V HA 0.601 4.596 4.120 -0.209 0.000 0.299 247 V C -1.672 174.117 176.094 -0.509 0.000 1.276 247 V CA -0.437 61.508 62.300 -0.593 0.000 0.993 247 V CB 2.214 33.326 31.823 -1.185 0.000 1.076 247 V HN 0.908 nan 8.190 nan 0.000 0.434 248 V N 6.340 126.019 119.914 -0.392 0.000 2.384 248 V HA 0.723 4.718 4.120 -0.209 0.000 0.287 248 V C -0.062 175.799 176.094 -0.389 0.000 1.020 248 V CA -0.081 62.016 62.300 -0.338 0.000 0.850 248 V CB 1.416 33.111 31.823 -0.212 0.000 0.987 248 V HN 1.092 nan 8.190 nan 0.000 0.436 249 V N 3.621 123.271 119.914 -0.441 0.000 3.001 249 V HA 0.795 4.790 4.120 -0.209 0.000 0.314 249 V C -2.818 173.135 176.094 -0.235 0.000 1.099 249 V CA -2.877 59.151 62.300 -0.453 0.000 0.989 249 V CB 2.142 33.457 31.823 -0.846 0.000 1.040 249 V HN 0.610 nan 8.190 nan 0.000 0.434 250 P HA 0.110 nan 4.420 nan 0.000 0.270 250 P C 0.968 178.260 177.300 -0.013 0.000 1.221 250 P CA 0.365 63.445 63.100 -0.033 0.000 0.788 250 P CB 0.535 32.243 31.700 0.013 0.000 0.904 251 S N 0.212 115.937 115.700 0.042 0.000 2.469 251 S HA -0.021 4.324 4.470 -0.209 0.000 0.238 251 S C 1.034 175.659 174.600 0.042 0.000 0.998 251 S CA 1.243 59.465 58.200 0.038 0.000 0.957 251 S CB -1.000 62.218 63.200 0.030 0.000 0.764 251 S HN 0.660 nan 8.310 nan 0.000 0.514 252 G N 0.035 108.867 108.800 0.053 0.000 4.138 252 G HA2 0.585 4.419 3.960 -0.209 0.000 0.335 252 G HA3 0.585 4.419 3.960 -0.209 0.000 0.335 252 G C -0.245 174.707 174.900 0.086 0.000 1.517 252 G CA -0.379 44.760 45.100 0.066 0.000 0.960 252 G HN 0.386 nan 8.290 nan 0.000 0.493 253 E N 0.489 120.749 120.200 0.101 0.000 2.513 253 E HA -0.026 4.198 4.350 -0.209 0.000 0.159 253 E C 0.462 177.198 176.600 0.226 0.000 0.884 253 E CA -0.025 56.478 56.400 0.172 0.000 1.351 253 E CB 0.509 30.349 29.700 0.234 0.000 1.203 253 E HN 0.404 nan 8.360 nan 0.000 0.584 254 E N 1.715 122.012 120.200 0.162 0.000 2.401 254 E HA -0.126 4.098 4.350 -0.209 0.000 0.203 254 E C 1.111 177.889 176.600 0.297 0.000 1.229 254 E CA 0.578 57.108 56.400 0.216 0.000 1.000 254 E CB 0.090 29.937 29.700 0.245 0.000 1.052 254 E HN 0.169 nan 8.360 nan 0.000 0.497 255 Q N -0.817 119.143 119.800 0.267 0.000 2.028 255 Q HA 0.076 4.291 4.340 -0.209 0.000 0.207 255 Q C 0.854 176.975 176.000 0.201 0.000 0.776 255 Q CA -0.011 55.926 55.803 0.223 0.000 1.015 255 Q CB -0.016 28.816 28.738 0.157 0.000 1.215 255 Q HN 0.219 nan 8.270 nan 0.000 0.445 256 R N -0.244 120.410 120.500 0.258 0.000 2.404 256 R HA 0.268 4.483 4.340 -0.209 0.000 0.237 256 R C -0.757 175.562 176.300 0.031 0.000 0.907 256 R CA 0.061 56.243 56.100 0.137 0.000 1.063 256 R CB 0.623 31.000 30.300 0.129 0.000 1.134 256 R HN -0.020 nan 8.270 nan 0.000 0.529 257 Y N 0.714 121.111 120.300 0.161 0.000 2.334 257 Y HA 0.291 4.715 4.550 -0.210 0.000 0.336 257 Y C -0.274 175.866 175.900 0.401 0.000 0.960 257 Y CA -0.773 57.474 58.100 0.246 0.000 1.164 257 Y CB 1.975 40.508 38.460 0.121 0.000 1.155 257 Y HN -0.078 nan 8.280 nan 0.000 0.478 258 T N -0.486 114.292 114.554 0.373 0.000 2.855 258 T HA 0.495 4.719 4.350 -0.209 0.000 0.281 258 T C -0.606 173.928 174.700 -0.275 0.000 1.007 258 T CA -0.823 61.369 62.100 0.154 0.000 1.009 258 T CB 1.402 70.359 68.868 0.147 0.000 0.983 258 T HN 0.714 nan 8.240 nan 0.000 0.455 259 c N 4.363 122.616 118.600 -0.578 0.000 2.355 259 c HA 0.662 5.106 4.570 -0.209 0.000 0.332 259 c C -0.783 172.993 174.090 -0.523 0.000 1.255 259 c CA -0.482 55.238 56.329 -1.014 0.000 1.792 259 c CB -0.607 41.073 42.510 -1.384 0.000 2.300 259 c HN 0.986 nan 8.230 nan 0.000 0.515 260 H N 4.215 123.121 119.070 -0.273 0.000 2.481 260 H HA 0.541 4.971 4.556 -0.210 0.000 0.333 260 H C -0.311 174.928 175.328 -0.149 0.000 1.066 260 H CA -0.369 55.587 56.048 -0.154 0.000 1.209 260 H CB 1.542 31.244 29.762 -0.099 0.000 1.445 260 H HN 0.548 nan 8.280 nan 0.000 0.488 261 V N 3.640 123.564 119.914 0.017 0.000 2.532 261 V HA 0.335 4.329 4.120 -0.209 0.000 0.295 261 V C 0.005 176.086 176.094 -0.022 0.000 1.041 261 V CA -0.670 61.608 62.300 -0.037 0.000 0.926 261 V CB 1.684 33.484 31.823 -0.037 0.000 0.992 261 V HN 0.700 nan 8.190 nan 0.000 0.457 262 Q N 3.408 123.182 119.800 -0.044 0.000 2.263 262 Q HA 0.483 4.698 4.340 -0.209 0.000 0.266 262 Q C -1.363 174.626 176.000 -0.019 0.000 1.002 262 Q CA -0.511 55.272 55.803 -0.032 0.000 0.790 262 Q CB 2.400 31.111 28.738 -0.046 0.000 1.272 262 Q HN 0.867 nan 8.270 nan 0.000 0.435 263 H N 1.935 120.937 119.070 -0.113 0.000 3.087 263 H HA 0.034 4.462 4.556 -0.214 0.000 0.348 263 H C 0.155 175.446 175.328 -0.063 0.000 1.092 263 H CA -0.157 55.818 56.048 -0.121 0.000 1.285 263 H CB 1.639 31.305 29.762 -0.160 0.000 1.875 263 H HN 0.929 nan 8.280 nan 0.000 0.512 264 E N 2.346 122.289 120.200 -0.429 0.000 2.333 264 E HA -0.103 4.122 4.350 -0.209 0.000 0.200 264 E C 1.129 177.703 176.600 -0.044 0.000 1.010 264 E CA 1.262 57.526 56.400 -0.226 0.000 0.841 264 E CB -0.101 29.436 29.700 -0.271 0.000 0.757 264 E HN 0.657 nan 8.360 nan 0.000 0.508 265 G N 1.554 110.473 108.800 0.198 0.000 2.848 265 G HA2 0.144 3.979 3.960 -0.209 0.000 0.208 265 G HA3 0.144 3.979 3.960 -0.209 0.000 0.208 265 G C 0.512 175.551 174.900 0.231 0.000 1.152 265 G CA 0.251 45.583 45.100 0.386 0.000 0.789 265 G HN 0.332 nan 8.290 nan 0.000 0.531 266 L N -3.381 117.941 121.223 0.164 0.000 2.439 266 L HA 0.575 4.790 4.340 -0.209 0.000 0.270 266 L C -1.404 175.494 176.870 0.047 0.000 0.972 266 L CA -2.163 52.731 54.840 0.090 0.000 0.836 266 L CB 2.183 44.288 42.059 0.076 0.000 1.255 266 L HN -0.204 nan 8.230 nan 0.000 0.404 267 P HA -0.233 nan 4.420 nan 0.000 0.219 267 P C -0.102 177.201 177.300 0.005 0.000 1.161 267 P CA 1.500 64.610 63.100 0.017 0.000 0.909 267 P CB 0.289 32.000 31.700 0.018 0.000 0.793 268 K N -0.798 119.606 120.400 0.006 0.000 2.371 268 K HA 0.477 4.672 4.320 -0.209 0.000 0.251 268 K C -2.675 173.919 176.600 -0.009 0.000 0.934 268 K CA -2.697 53.585 56.287 -0.008 0.000 0.798 268 K CB 1.968 34.462 32.500 -0.011 0.000 1.204 268 K HN -0.210 nan 8.250 nan 0.000 0.427 269 P HA -0.017 nan 4.420 nan 0.000 0.266 269 P C -0.953 176.332 177.300 -0.025 0.000 1.193 269 P CA 0.139 63.220 63.100 -0.032 0.000 0.770 269 P CB 0.465 32.124 31.700 -0.067 0.000 0.836 270 L N 1.607 122.829 121.223 -0.001 0.000 2.344 270 L HA 0.442 4.657 4.340 -0.209 0.000 0.272 270 L C 0.517 177.425 176.870 0.063 0.000 1.035 270 L CA -0.187 54.666 54.840 0.023 0.000 0.807 270 L CB 1.216 43.294 42.059 0.033 0.000 1.237 270 L HN 0.253 nan 8.230 nan 0.000 0.442 271 T N 3.149 117.756 114.554 0.088 0.000 3.327 271 T HA 0.343 4.568 4.350 -0.209 0.000 0.373 271 T C -0.141 174.649 174.700 0.149 0.000 1.589 271 T CA -0.528 61.700 62.100 0.212 0.000 1.497 271 T CB 0.013 68.951 68.868 0.115 0.000 1.032 271 T HN 0.111 nan 8.240 nan 0.000 0.640 272 L N 2.597 123.875 121.223 0.092 0.000 2.464 272 L HA 0.603 4.818 4.340 -0.209 0.000 0.264 272 L C 0.659 177.598 176.870 0.115 0.000 1.199 272 L CA 0.168 55.058 54.840 0.084 0.000 0.818 272 L CB 0.210 42.308 42.059 0.065 0.000 1.102 272 L HN 0.608 nan 8.230 nan 0.000 0.473 273 R N 0.838 121.453 120.500 0.192 0.000 2.644 273 R HA 0.167 4.382 4.340 -0.209 0.000 0.257 273 R C -1.531 174.965 176.300 0.326 0.000 1.082 273 R CA -0.754 55.519 56.100 0.289 0.000 0.927 273 R CB 0.717 31.160 30.300 0.239 0.000 1.258 273 R HN 0.394 nan 8.270 nan 0.000 0.459 274 W N 2.644 124.058 121.300 0.191 0.000 2.042 274 W HA 0.235 4.769 4.660 -0.209 0.000 0.358 274 W C -0.126 176.440 176.519 0.078 0.000 1.325 274 W CA 0.910 58.333 57.345 0.130 0.000 1.311 274 W CB 0.547 30.082 29.460 0.126 0.000 1.210 274 W HN 0.726 nan 8.180 nan 0.000 0.620 275 E N 0.000 119.824 120.200 -0.627 0.000 2.725 275 E HA 0.000 4.225 4.350 -0.209 0.000 0.291 275 E CA 0.000 56.076 56.400 -0.539 0.000 0.976 275 E CB 0.000 29.515 29.700 -0.308 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440