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 1qoz_1_A DATA FIRST_RESID 2 DATA SEQUENCE cPAIHVFGAR ETTVSQGYGS SATVVNLVIQ AHPGTTSEAI VYPAcGGQAS DATA SEQUENCE cGGISYANSV VNGTNAAAAA INNFHNScPD TQLVLVGYSQ GAQIFDNALc DATA SEQUENCE GGGDPGEGIT NTAVPLTAGA VSAVKAAIFM GDPRNIHGLP YNVGTcTTQG DATA SEQUENCE FDARPAGFVc PSASKIKSYc DAADPYccTG NDPNVHQGYG QEYGQQALAF DATA SEQUENCE INSQLS 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 c HA 0.000 nan 4.570 nan 0.000 0.325 2 c C 0.000 174.109 174.090 0.031 0.000 1.270 2 c CA 0.000 56.312 56.329 -0.028 0.000 1.963 2 c CB 0.000 42.459 42.510 -0.086 0.000 2.134 3 P HA 0.398 nan 4.420 nan 0.000 0.274 3 P C 0.297 177.656 177.300 0.099 0.000 1.237 3 P CA -0.052 63.113 63.100 0.109 0.000 0.793 3 P CB 0.790 32.593 31.700 0.172 0.000 0.977 4 A N 1.831 124.695 122.820 0.073 0.000 1.929 4 A HA 0.103 4.796 4.320 0.621 0.000 0.216 4 A C 1.200 178.819 177.584 0.059 0.000 1.176 4 A CA 0.938 53.007 52.037 0.054 0.000 0.628 4 A CB -0.461 18.560 19.000 0.036 0.000 0.816 4 A HN 0.583 nan 8.150 nan 0.000 0.444 5 I N -2.110 118.499 120.570 0.065 0.000 2.686 5 I HA 0.386 4.929 4.170 0.621 0.000 0.295 5 I C -0.980 175.186 176.117 0.081 0.000 1.114 5 I CA -0.720 60.607 61.300 0.045 0.000 1.038 5 I CB 2.299 40.271 38.000 -0.047 0.000 1.238 5 I HN 0.253 nan 8.210 nan 0.000 0.420 6 H N 4.129 123.139 119.070 -0.100 0.000 2.782 6 H HA 0.683 5.615 4.556 0.626 0.000 0.347 6 H C -1.704 173.386 175.328 -0.397 0.000 1.038 6 H CA -0.457 55.394 56.048 -0.327 0.000 1.255 6 H CB 1.797 31.177 29.762 -0.637 0.000 1.623 6 H HN 0.234 nan 8.280 nan 0.000 0.525 7 V N 5.901 125.334 119.914 -0.801 0.000 2.459 7 V HA 0.348 4.841 4.120 0.621 0.000 0.295 7 V C -0.638 175.070 176.094 -0.644 0.000 1.029 7 V CA -0.626 61.376 62.300 -0.496 0.000 0.874 7 V CB 0.974 32.670 31.823 -0.212 0.000 0.985 7 V HN 0.589 nan 8.190 nan 0.000 0.438 8 F N 2.317 122.168 119.950 -0.165 0.000 2.427 8 F HA 0.735 5.627 4.527 0.610 0.000 0.346 8 F C 0.848 176.789 175.800 0.236 0.000 1.120 8 F CA -0.438 57.571 58.000 0.014 0.000 1.033 8 F CB 1.790 40.833 39.000 0.072 0.000 1.126 8 F HN 0.574 nan 8.300 nan 0.000 0.462 9 G N 1.348 110.407 108.800 0.432 0.000 2.461 9 G HA2 0.699 5.032 3.960 0.621 0.000 0.323 9 G HA3 0.699 5.032 3.960 0.621 0.000 0.323 9 G C -1.623 173.457 174.900 0.299 0.000 1.229 9 G CA -0.901 44.479 45.100 0.468 0.000 0.941 9 G HN 0.865 nan 8.290 nan 0.000 0.477 10 A N 2.974 125.972 122.820 0.296 0.000 2.343 10 A HA 0.759 5.452 4.320 0.621 0.000 0.308 10 A C 0.430 178.127 177.584 0.189 0.000 1.092 10 A CA -0.856 51.204 52.037 0.037 0.000 0.751 10 A CB 1.004 19.692 19.000 -0.519 0.000 1.203 10 A HN 1.000 nan 8.150 nan 0.000 0.452 11 R N 2.282 122.916 120.500 0.224 0.000 2.580 11 R HA 0.444 5.157 4.340 0.621 0.000 0.267 11 R C -0.187 176.263 176.300 0.250 0.000 1.125 11 R CA -0.472 55.757 56.100 0.215 0.000 1.188 11 R CB 0.497 30.871 30.300 0.123 0.000 1.155 11 R HN 0.720 nan 8.270 nan 0.000 0.586 12 E N 1.008 121.342 120.200 0.224 0.000 2.312 12 E HA 0.140 4.863 4.350 0.621 0.000 0.259 12 E C -0.660 176.029 176.600 0.149 0.000 1.122 12 E CA -0.683 55.872 56.400 0.258 0.000 0.922 12 E CB 0.468 30.370 29.700 0.336 0.000 1.109 12 E HN 0.578 nan 8.360 nan 0.000 0.442 13 T N 1.292 115.942 114.554 0.161 0.000 2.932 13 T HA 0.053 4.776 4.350 0.621 0.000 0.312 13 T C 0.843 175.568 174.700 0.041 0.000 1.071 13 T CA 1.335 63.488 62.100 0.089 0.000 1.128 13 T CB 0.055 69.002 68.868 0.133 0.000 0.984 13 T HN 0.814 nan 8.240 nan 0.000 0.549 14 T N -1.656 112.896 114.554 -0.003 0.000 8.466 14 T HA -0.227 4.496 4.350 0.621 0.000 0.319 14 T C 0.299 174.990 174.700 -0.015 0.000 2.022 14 T CA 0.940 63.033 62.100 -0.011 0.000 3.147 14 T CB -2.285 66.586 68.868 0.005 0.000 2.153 14 T HN 0.504 nan 8.240 nan 0.000 1.109 15 V N 2.567 122.475 119.914 -0.011 0.000 2.686 15 V HA 0.501 4.993 4.120 0.621 0.000 0.295 15 V C 1.223 177.297 176.094 -0.034 0.000 1.055 15 V CA -0.032 62.263 62.300 -0.009 0.000 1.050 15 V CB 1.518 33.348 31.823 0.011 0.000 0.984 15 V HN 0.652 nan 8.190 nan 0.000 0.482 16 S N 2.594 118.280 115.700 -0.022 0.000 2.576 16 S HA 0.078 4.921 4.470 0.621 0.000 0.272 16 S C 0.154 174.734 174.600 -0.032 0.000 1.352 16 S CA -0.280 57.902 58.200 -0.029 0.000 1.021 16 S CB 0.395 63.587 63.200 -0.012 0.000 0.887 16 S HN 0.785 nan 8.310 nan 0.000 0.542 17 Q N 0.924 120.697 119.800 -0.044 0.000 2.320 17 Q HA 0.352 5.065 4.340 0.621 0.000 0.311 17 Q C 0.345 176.333 176.000 -0.021 0.000 1.083 17 Q CA 1.329 57.105 55.803 -0.045 0.000 1.001 17 Q CB -0.609 28.106 28.738 -0.038 0.000 1.074 17 Q HN 0.834 nan 8.270 nan 0.000 0.379 18 G N 2.496 111.275 108.800 -0.036 0.000 2.404 18 G HA2 -0.049 4.284 3.960 0.621 0.000 0.253 18 G HA3 -0.049 4.284 3.960 0.621 0.000 0.253 18 G C -0.843 174.011 174.900 -0.077 0.000 1.253 18 G CA -0.193 44.886 45.100 -0.035 0.000 0.917 18 G HN 0.451 nan 8.290 nan 0.000 0.480 19 Y N 1.259 121.592 120.300 0.054 0.000 2.448 19 Y HA 0.366 5.282 4.550 0.611 0.000 0.289 19 Y C 2.338 178.276 175.900 0.063 0.000 1.114 19 Y CA 1.650 59.794 58.100 0.073 0.000 1.235 19 Y CB -0.231 38.264 38.460 0.057 0.000 1.045 19 Y HN 1.533 nan 8.280 nan 0.000 0.554 20 G N 0.174 109.080 108.800 0.176 0.000 2.566 20 G HA2 -0.358 3.975 3.960 0.621 0.000 0.280 20 G HA3 -0.358 3.975 3.960 0.621 0.000 0.280 20 G C 1.185 176.089 174.900 0.007 0.000 1.225 20 G CA 0.409 45.551 45.100 0.069 0.000 0.966 20 G HN 0.229 nan 8.290 nan 0.000 0.560 21 S N 0.879 116.487 115.700 -0.154 0.000 2.603 21 S HA 0.081 4.924 4.470 0.621 0.000 0.229 21 S C 2.470 176.982 174.600 -0.148 0.000 0.972 21 S CA 1.604 59.574 58.200 -0.383 0.000 0.935 21 S CB -0.218 62.280 63.200 -1.169 0.000 0.769 21 S HN 1.564 nan 8.310 nan 0.000 0.536 22 S N 1.640 117.410 115.700 0.117 0.000 2.489 22 S HA 0.142 4.985 4.470 0.621 0.000 0.228 22 S C 1.955 176.670 174.600 0.191 0.000 0.995 22 S CA 0.527 58.896 58.200 0.281 0.000 0.934 22 S CB -0.314 63.113 63.200 0.378 0.000 0.771 22 S HN 0.462 nan 8.310 nan 0.000 0.522 23 A N 2.130 125.018 122.820 0.114 0.000 1.948 23 A HA -0.099 4.594 4.320 0.621 0.000 0.220 23 A C 2.370 179.938 177.584 -0.027 0.000 1.177 23 A CA 2.279 54.306 52.037 -0.017 0.000 0.636 23 A CB -1.846 17.131 19.000 -0.038 0.000 0.815 23 A HN 0.579 nan 8.150 nan 0.000 0.449 24 T N -0.301 114.261 114.554 0.012 0.000 2.607 24 T HA -0.169 4.554 4.350 0.621 0.000 0.267 24 T C 1.865 176.586 174.700 0.036 0.000 1.049 24 T CA 1.918 64.029 62.100 0.018 0.000 1.162 24 T CB -0.617 68.274 68.868 0.039 0.000 0.863 24 T HN 0.180 nan 8.240 nan 0.000 0.424 25 V N 1.131 121.094 119.914 0.083 0.000 2.427 25 V HA -0.120 4.372 4.120 0.621 0.000 0.248 25 V C 2.674 178.804 176.094 0.060 0.000 1.051 25 V CA 1.073 63.427 62.300 0.090 0.000 1.048 25 V CB -0.701 31.207 31.823 0.142 0.000 0.666 25 V HN 0.306 nan 8.190 nan 0.000 0.456 26 V N 0.744 120.683 119.914 0.042 0.000 2.287 26 V HA -0.257 4.236 4.120 0.621 0.000 0.248 26 V C 2.350 178.408 176.094 -0.060 0.000 1.053 26 V CA 2.205 64.495 62.300 -0.016 0.000 1.027 26 V CB -0.818 30.960 31.823 -0.074 0.000 0.646 26 V HN 0.575 nan 8.190 nan 0.000 0.447 27 N N 0.093 118.746 118.700 -0.079 0.000 2.166 27 N HA -0.082 5.031 4.740 0.621 0.000 0.186 27 N C 1.792 177.283 175.510 -0.031 0.000 1.019 27 N CA 1.231 54.236 53.050 -0.075 0.000 0.856 27 N CB -0.368 38.072 38.487 -0.079 0.000 0.993 27 N HN 0.404 nan 8.380 nan 0.000 0.426 28 L N 0.390 121.609 121.223 -0.006 0.000 2.083 28 L HA -0.114 4.599 4.340 0.621 0.000 0.209 28 L C 2.157 179.046 176.870 0.032 0.000 1.083 28 L CA 0.750 55.596 54.840 0.011 0.000 0.752 28 L CB -0.347 41.730 42.059 0.029 0.000 0.899 28 L HN -0.025 nan 8.230 nan 0.000 0.433 29 V N -0.148 119.803 119.914 0.062 0.000 2.379 29 V HA -0.247 4.245 4.120 0.621 0.000 0.245 29 V C 2.288 178.465 176.094 0.138 0.000 1.044 29 V CA 1.538 63.926 62.300 0.147 0.000 1.036 29 V CB -0.283 31.596 31.823 0.093 0.000 0.664 29 V HN 0.297 nan 8.190 nan 0.000 0.453 30 I N -0.072 120.521 120.570 0.039 0.000 2.179 30 I HA -0.262 4.281 4.170 0.621 0.000 0.242 30 I C 2.739 178.863 176.117 0.011 0.000 1.088 30 I CA 1.695 63.004 61.300 0.016 0.000 1.357 30 I CB -0.452 37.528 38.000 -0.034 0.000 1.051 30 I HN 0.335 nan 8.210 nan 0.000 0.409 31 Q N 1.243 121.035 119.800 -0.014 0.000 2.119 31 Q HA -0.160 4.552 4.340 0.621 0.000 0.201 31 Q C 2.166 178.125 176.000 -0.068 0.000 0.972 31 Q CA 1.957 57.739 55.803 -0.034 0.000 0.847 31 Q CB -0.025 28.691 28.738 -0.036 0.000 0.903 31 Q HN 0.535 nan 8.270 nan 0.000 0.433 32 A N 0.040 122.791 122.820 -0.115 0.000 2.067 32 A HA -0.025 4.667 4.320 0.621 0.000 0.217 32 A C 0.272 177.553 177.584 -0.506 0.000 1.156 32 A CA 0.404 52.257 52.037 -0.307 0.000 0.683 32 A CB -0.075 18.692 19.000 -0.389 0.000 0.808 32 A HN 0.345 nan 8.150 nan 0.000 0.455 33 H N -0.513 118.552 119.070 -0.009 0.000 2.727 33 H HA 0.326 5.255 4.556 0.621 0.000 0.330 33 H C -2.970 172.356 175.328 -0.003 0.000 0.986 33 H CA -2.203 53.841 56.048 -0.006 0.000 1.251 33 H CB 1.077 30.835 29.762 -0.007 0.000 1.493 33 H HN 0.069 nan 8.280 nan 0.000 0.515 34 P HA 0.104 nan 4.420 nan 0.000 0.271 34 P C 0.872 178.214 177.300 0.069 0.000 1.216 34 P CA 0.642 63.778 63.100 0.059 0.000 0.771 34 P CB 0.716 32.439 31.700 0.039 0.000 0.864 35 G N 1.227 110.059 108.800 0.054 0.000 2.142 35 G HA2 -0.171 4.162 3.960 0.621 0.000 0.225 35 G HA3 -0.171 4.162 3.960 0.621 0.000 0.225 35 G C -0.014 174.923 174.900 0.063 0.000 1.015 35 G CA -0.279 44.853 45.100 0.055 0.000 0.716 35 G HN 0.570 nan 8.290 nan 0.000 0.508 36 T N 1.335 115.925 114.554 0.060 0.000 2.779 36 T HA 0.692 5.415 4.350 0.621 0.000 0.280 36 T C 0.518 175.237 174.700 0.031 0.000 0.987 36 T CA 0.384 62.511 62.100 0.045 0.000 0.966 36 T CB 1.778 70.674 68.868 0.047 0.000 0.933 36 T HN 0.798 nan 8.240 nan 0.000 0.442 37 T N -0.215 114.367 114.554 0.046 0.000 2.910 37 T HA 0.902 5.625 4.350 0.621 0.000 0.287 37 T C -0.267 174.329 174.700 -0.173 0.000 1.050 37 T CA -0.893 61.236 62.100 0.050 0.000 1.011 37 T CB 1.775 70.764 68.868 0.201 0.000 1.195 37 T HN 0.663 nan 8.240 nan 0.000 0.540 38 S N -0.876 114.694 115.700 -0.217 0.000 2.615 38 S HA 0.748 5.591 4.470 0.621 0.000 0.269 38 S C -1.801 172.696 174.600 -0.171 0.000 1.161 38 S CA -1.012 56.896 58.200 -0.485 0.000 0.817 38 S CB 1.929 65.016 63.200 -0.188 0.000 1.131 38 S HN 1.250 nan 8.310 nan 0.000 0.467 39 E N 0.072 120.167 120.200 -0.175 0.000 2.372 39 E HA 0.685 5.408 4.350 0.621 0.000 0.279 39 E C -1.060 175.460 176.600 -0.133 0.000 0.946 39 E CA -1.485 54.906 56.400 -0.016 0.000 0.769 39 E CB 1.627 31.349 29.700 0.036 0.000 1.230 39 E HN 0.977 nan 8.360 nan 0.000 0.442 40 A N 3.059 125.632 122.820 -0.411 0.000 2.306 40 A HA 0.520 5.212 4.320 0.621 0.000 0.314 40 A C -0.088 177.423 177.584 -0.122 0.000 1.164 40 A CA -0.834 50.882 52.037 -0.535 0.000 0.822 40 A CB 0.487 18.937 19.000 -0.918 0.000 1.130 40 A HN 0.555 nan 8.150 nan 0.000 0.496 41 I N 2.569 123.128 120.570 -0.018 0.000 2.533 41 I HA 0.072 4.614 4.170 0.621 0.000 0.284 41 I C 0.099 176.274 176.117 0.097 0.000 1.109 41 I CA 0.119 61.440 61.300 0.034 0.000 1.412 41 I CB 0.796 38.725 38.000 -0.118 0.000 1.396 41 I HN 0.259 nan 8.210 nan 0.000 0.543 42 V N 9.688 129.658 119.914 0.092 0.000 2.372 42 V HA 0.230 4.723 4.120 0.621 0.000 0.261 42 V C -0.251 175.952 176.094 0.180 0.000 1.055 42 V CA -0.228 62.132 62.300 0.100 0.000 0.930 42 V CB -0.295 31.561 31.823 0.055 0.000 1.031 42 V HN 0.693 nan 8.190 nan 0.000 0.479 43 Y N 3.793 124.053 120.300 -0.067 0.000 2.689 43 Y HA 0.596 5.533 4.550 0.645 0.000 0.333 43 Y C -2.793 173.067 175.900 -0.066 0.000 1.208 43 Y CA -2.562 55.494 58.100 -0.073 0.000 1.055 43 Y CB 0.883 39.279 38.460 -0.106 0.000 1.304 43 Y HN 0.244 nan 8.280 nan 0.000 0.455 44 P HA -0.056 nan 4.420 nan 0.000 0.215 44 P C 0.357 177.320 177.300 -0.563 0.000 1.157 44 P CA 3.393 66.291 63.100 -0.337 0.000 0.874 44 P CB -0.296 31.303 31.700 -0.167 0.000 0.790 45 A N -2.719 119.497 122.820 -1.006 0.000 2.610 45 A HA -0.211 4.482 4.320 0.621 0.000 0.299 45 A C 0.293 177.714 177.584 -0.272 0.000 1.487 45 A CA 0.762 52.349 52.037 -0.749 0.000 0.743 45 A CB -2.301 16.255 19.000 -0.740 0.000 1.070 45 A HN 0.432 nan 8.150 nan 0.000 0.439 46 c N -1.216 117.283 118.600 -0.170 0.000 2.971 46 c HA 0.834 5.777 4.570 0.621 0.000 0.310 46 c C 1.127 175.254 174.090 0.062 0.000 1.285 46 c CA 0.382 56.679 56.329 -0.053 0.000 1.593 46 c CB 1.954 44.422 42.510 -0.070 0.000 2.076 46 c HN 1.653 nan 8.230 nan 0.000 0.472 47 G N 0.680 109.531 108.800 0.086 0.000 4.683 47 G HA2 0.484 4.817 3.960 0.621 0.000 0.273 47 G HA3 0.484 4.817 3.960 0.621 0.000 0.273 47 G C 0.782 175.713 174.900 0.051 0.000 1.065 47 G CA 0.343 45.531 45.100 0.145 0.000 0.837 47 G HN 2.049 nan 8.290 nan 0.000 0.526 48 G N -0.337 108.481 108.800 0.030 0.000 2.176 48 G HA2 -0.250 4.082 3.960 0.621 0.000 0.232 48 G HA3 -0.250 4.082 3.960 0.621 0.000 0.232 48 G C 0.324 175.222 174.900 -0.003 0.000 0.986 48 G CA 0.008 45.114 45.100 0.009 0.000 0.643 48 G HN 0.615 nan 8.290 nan 0.000 0.522 49 Q N 0.086 119.883 119.800 -0.005 0.000 2.332 49 Q HA 0.711 5.424 4.340 0.621 0.000 0.263 49 Q C 1.503 177.496 176.000 -0.013 0.000 0.979 49 Q CA 0.662 56.459 55.803 -0.010 0.000 0.885 49 Q CB 1.300 30.032 28.738 -0.010 0.000 1.218 49 Q HN 0.649 nan 8.270 nan 0.000 0.405 50 A N 1.881 124.694 122.820 -0.011 0.000 2.019 50 A HA -0.205 4.488 4.320 0.621 0.000 0.219 50 A C 1.945 179.521 177.584 -0.015 0.000 1.164 50 A CA 1.710 53.739 52.037 -0.012 0.000 0.644 50 A CB -0.735 18.260 19.000 -0.009 0.000 0.805 50 A HN 0.828 nan 8.150 nan 0.000 0.449 51 S N -0.179 115.513 115.700 -0.015 0.000 2.383 51 S HA -0.203 4.640 4.470 0.621 0.000 0.229 51 S C 1.521 176.106 174.600 -0.025 0.000 1.030 51 S CA 1.287 59.477 58.200 -0.016 0.000 1.002 51 S CB -1.505 61.687 63.200 -0.013 0.000 0.829 51 S HN 1.072 nan 8.310 nan 0.000 0.467 52 c N 0.303 118.884 118.600 -0.031 0.000 2.492 52 c HA 0.875 5.818 4.570 0.621 0.000 0.317 52 c C 1.765 175.827 174.090 -0.047 0.000 1.347 52 c CA -0.819 55.480 56.329 -0.048 0.000 1.759 52 c CB -1.028 41.441 42.510 -0.068 0.000 2.127 52 c HN 0.895 nan 8.230 nan 0.000 0.579 53 G N 0.358 109.139 108.800 -0.032 0.000 2.195 53 G HA2 0.190 4.522 3.960 0.621 0.000 0.246 53 G HA3 0.190 4.522 3.960 0.621 0.000 0.246 53 G C 1.091 175.978 174.900 -0.022 0.000 0.984 53 G CA 0.521 45.605 45.100 -0.027 0.000 0.633 53 G HN 2.068 nan 8.290 nan 0.000 0.525 54 G N -0.815 107.973 108.800 -0.020 0.000 2.159 54 G HA2 -0.205 4.128 3.960 0.621 0.000 0.256 54 G HA3 -0.205 4.128 3.960 0.621 0.000 0.256 54 G C 0.367 175.261 174.900 -0.011 0.000 0.977 54 G CA 0.376 45.468 45.100 -0.013 0.000 0.652 54 G HN 1.264 nan 8.290 nan 0.000 0.531 55 I N 2.620 123.179 120.570 -0.018 0.000 2.533 55 I HA 0.233 4.775 4.170 0.621 0.000 0.284 55 I C 1.602 177.718 176.117 -0.002 0.000 1.109 55 I CA 0.177 61.467 61.300 -0.017 0.000 1.412 55 I CB 0.286 38.266 38.000 -0.034 0.000 1.396 55 I HN 0.492 nan 8.210 nan 0.000 0.543 56 S N 6.153 121.860 115.700 0.011 0.000 2.580 56 S HA -0.045 4.798 4.470 0.621 0.000 0.266 56 S C 1.110 175.750 174.600 0.067 0.000 1.354 56 S CA -0.078 58.148 58.200 0.042 0.000 1.008 56 S CB 0.573 63.797 63.200 0.039 0.000 0.898 56 S HN 0.571 nan 8.310 nan 0.000 0.555 57 Y N 2.023 122.315 120.300 -0.014 0.000 2.181 57 Y HA -0.068 4.851 4.550 0.615 0.000 0.288 57 Y C 2.578 178.496 175.900 0.031 0.000 1.146 57 Y CA 2.005 60.109 58.100 0.007 0.000 1.164 57 Y CB -1.095 37.363 38.460 -0.002 0.000 0.982 57 Y HN 0.861 nan 8.280 nan 0.000 0.515 58 A N 0.393 123.277 122.820 0.106 0.000 1.877 58 A HA -0.233 4.460 4.320 0.621 0.000 0.216 58 A C 2.081 179.646 177.584 -0.033 0.000 1.186 58 A CA 1.983 54.042 52.037 0.036 0.000 0.620 58 A CB -0.810 18.231 19.000 0.068 0.000 0.822 58 A HN 0.560 nan 8.150 nan 0.000 0.443 59 N N -0.268 118.422 118.700 -0.018 0.000 2.309 59 N HA -0.088 5.025 4.740 0.621 0.000 0.182 59 N C 1.923 177.409 175.510 -0.040 0.000 1.018 59 N CA 1.329 54.365 53.050 -0.023 0.000 0.876 59 N CB -0.297 38.184 38.487 -0.010 0.000 0.972 59 N HN 0.479 nan 8.380 nan 0.000 0.434 60 S N -0.094 115.561 115.700 -0.075 0.000 2.387 60 S HA 0.012 4.855 4.470 0.621 0.000 0.226 60 S C 1.950 176.525 174.600 -0.041 0.000 1.026 60 S CA 0.518 58.679 58.200 -0.065 0.000 0.972 60 S CB -0.019 63.098 63.200 -0.138 0.000 0.814 60 S HN 0.031 nan 8.310 nan 0.000 0.477 61 V N 1.343 121.141 119.914 -0.192 0.000 2.453 61 V HA -0.049 4.443 4.120 0.621 0.000 0.247 61 V C 2.386 178.405 176.094 -0.125 0.000 1.048 61 V CA 1.318 63.496 62.300 -0.203 0.000 1.049 61 V CB -0.488 31.172 31.823 -0.272 0.000 0.672 61 V HN 0.368 nan 8.190 nan 0.000 0.457 62 V N 1.043 120.907 119.914 -0.082 0.000 2.295 62 V HA -0.255 4.238 4.120 0.621 0.000 0.246 62 V C 2.475 178.540 176.094 -0.048 0.000 1.049 62 V CA 2.390 64.656 62.300 -0.056 0.000 1.024 62 V CB -0.815 30.988 31.823 -0.033 0.000 0.648 62 V HN 0.675 nan 8.190 nan 0.000 0.447 63 N N 1.060 119.745 118.700 -0.024 0.000 2.084 63 N HA -0.133 4.980 4.740 0.621 0.000 0.190 63 N C 1.954 177.449 175.510 -0.025 0.000 1.030 63 N CA 2.049 55.098 53.050 -0.001 0.000 0.849 63 N CB -0.474 38.034 38.487 0.035 0.000 1.012 63 N HN 0.433 nan 8.380 nan 0.000 0.423 64 G N -0.157 108.621 108.800 -0.037 0.000 2.440 64 G HA2 -0.240 4.093 3.960 0.621 0.000 0.218 64 G HA3 -0.240 4.093 3.960 0.621 0.000 0.218 64 G C 1.534 176.226 174.900 -0.346 0.000 1.154 64 G CA 1.614 46.525 45.100 -0.315 0.000 0.767 64 G HN 0.420 nan 8.290 nan 0.000 0.552 65 T N 0.844 115.256 114.554 -0.236 0.000 2.746 65 T HA -0.180 4.542 4.350 0.621 0.000 0.267 65 T C 2.274 176.900 174.700 -0.123 0.000 1.039 65 T CA 1.537 63.528 62.100 -0.183 0.000 1.142 65 T CB -0.308 68.484 68.868 -0.127 0.000 0.866 65 T HN 0.437 nan 8.240 nan 0.000 0.444 66 N N 1.390 120.036 118.700 -0.091 0.000 2.142 66 N HA -0.006 5.107 4.740 0.621 0.000 0.186 66 N C 1.927 177.406 175.510 -0.051 0.000 1.023 66 N CA 1.431 54.449 53.050 -0.054 0.000 0.852 66 N CB -0.467 38.000 38.487 -0.033 0.000 0.998 66 N HN 0.334 nan 8.380 nan 0.000 0.424 67 A N 0.328 123.107 122.820 -0.069 0.000 1.902 67 A HA 0.047 4.740 4.320 0.621 0.000 0.217 67 A C 2.363 179.910 177.584 -0.062 0.000 1.181 67 A CA 1.942 53.950 52.037 -0.049 0.000 0.623 67 A CB -1.287 17.686 19.000 -0.045 0.000 0.818 67 A HN 0.463 nan 8.150 nan 0.000 0.443 68 A N -0.152 122.587 122.820 -0.135 0.000 1.877 68 A HA 0.175 4.868 4.320 0.621 0.000 0.216 68 A C 2.538 180.098 177.584 -0.040 0.000 1.186 68 A CA 2.144 54.127 52.037 -0.090 0.000 0.620 68 A CB -1.112 17.786 19.000 -0.169 0.000 0.822 68 A HN 1.075 nan 8.150 nan 0.000 0.443 69 A N -0.147 122.646 122.820 -0.045 0.000 1.902 69 A HA 0.133 4.825 4.320 0.621 0.000 0.217 69 A C 2.507 180.078 177.584 -0.021 0.000 1.181 69 A CA 2.240 54.255 52.037 -0.036 0.000 0.623 69 A CB -1.033 17.950 19.000 -0.029 0.000 0.818 69 A HN 1.080 nan 8.150 nan 0.000 0.443 70 A N -0.316 122.502 122.820 -0.004 0.000 1.930 70 A HA 0.202 4.895 4.320 0.621 0.000 0.217 70 A C 2.485 180.107 177.584 0.063 0.000 1.175 70 A CA 1.990 54.043 52.037 0.027 0.000 0.627 70 A CB -0.923 18.093 19.000 0.028 0.000 0.815 70 A HN 1.015 nan 8.150 nan 0.000 0.443 71 A N -0.007 122.853 122.820 0.066 0.000 1.873 71 A HA -0.035 4.658 4.320 0.621 0.000 0.215 71 A C 2.116 179.799 177.584 0.164 0.000 1.186 71 A CA 1.472 53.604 52.037 0.159 0.000 0.616 71 A CB -0.567 18.550 19.000 0.195 0.000 0.823 71 A HN 0.485 nan 8.150 nan 0.000 0.442 72 I N -0.033 120.459 120.570 -0.131 0.000 2.202 72 I HA -0.236 4.307 4.170 0.621 0.000 0.242 72 I C 2.184 178.343 176.117 0.070 0.000 1.091 72 I CA 1.144 62.266 61.300 -0.297 0.000 1.368 72 I CB -0.496 37.228 38.000 -0.459 0.000 1.058 72 I HN 0.282 nan 8.210 nan 0.000 0.410 73 N N 1.169 119.901 118.700 0.053 0.000 2.084 73 N HA -0.158 4.955 4.740 0.621 0.000 0.190 73 N C 1.618 177.225 175.510 0.161 0.000 1.030 73 N CA 1.323 54.434 53.050 0.101 0.000 0.849 73 N CB -0.630 37.888 38.487 0.052 0.000 1.012 73 N HN 0.321 nan 8.380 nan 0.000 0.423 74 N N 0.532 119.323 118.700 0.152 0.000 2.120 74 N HA -0.119 4.994 4.740 0.621 0.000 0.188 74 N C 1.606 177.215 175.510 0.165 0.000 1.024 74 N CA 0.503 53.636 53.050 0.140 0.000 0.852 74 N CB -0.594 37.974 38.487 0.134 0.000 1.003 74 N HN 0.229 nan 8.380 nan 0.000 0.424 75 F N 0.951 120.999 119.950 0.163 0.000 2.186 75 F HA -0.137 4.768 4.527 0.631 0.000 0.299 75 F C 2.549 178.428 175.800 0.131 0.000 1.090 75 F CA 1.412 59.509 58.000 0.161 0.000 1.307 75 F CB -0.379 38.820 39.000 0.332 0.000 1.019 75 F HN 0.148 nan 8.300 nan 0.000 0.489 76 H N 0.200 119.388 119.070 0.197 0.000 2.387 76 H HA -0.140 4.790 4.556 0.623 0.000 0.299 76 H C 2.009 177.307 175.328 -0.049 0.000 1.090 76 H CA 2.237 58.335 56.048 0.083 0.000 1.332 76 H CB -0.431 29.400 29.762 0.115 0.000 1.386 76 H HN 0.139 nan 8.280 nan 0.000 0.516 77 N N -0.272 118.379 118.700 -0.082 0.000 2.166 77 N HA -0.116 4.997 4.740 0.621 0.000 0.186 77 N C 1.925 177.304 175.510 -0.219 0.000 1.019 77 N CA 1.410 54.377 53.050 -0.138 0.000 0.856 77 N CB -0.256 38.215 38.487 -0.027 0.000 0.993 77 N HN 0.318 nan 8.380 nan 0.000 0.426 78 S N -0.658 114.881 115.700 -0.267 0.000 2.395 78 S HA 0.044 4.887 4.470 0.621 0.000 0.225 78 S C 0.855 175.216 174.600 -0.399 0.000 1.027 78 S CA 0.433 58.444 58.200 -0.314 0.000 0.965 78 S CB 0.333 63.319 63.200 -0.355 0.000 0.812 78 S HN 0.335 nan 8.310 nan 0.000 0.482 79 c N 2.834 121.099 118.600 -0.559 0.000 3.188 79 c HA 0.348 5.291 4.570 0.621 0.000 0.230 79 c C -1.518 172.356 174.090 -0.361 0.000 1.239 79 c CA -1.490 54.560 56.329 -0.466 0.000 1.494 79 c CB 0.718 42.842 42.510 -0.643 0.000 1.798 79 c HN 0.413 nan 8.230 nan 0.000 0.458 80 P HA -0.089 nan 4.420 nan 0.000 0.225 80 P C 0.568 177.793 177.300 -0.125 0.000 1.148 80 P CA 1.522 64.314 63.100 -0.513 0.000 0.779 80 P CB 0.416 31.863 31.700 -0.421 0.000 0.780 81 D N -0.848 119.511 120.400 -0.070 0.000 2.360 81 D HA 0.032 5.045 4.640 0.621 0.000 0.210 81 D C 0.417 176.747 176.300 0.049 0.000 1.047 81 D CA 0.504 54.507 54.000 0.005 0.000 0.854 81 D CB -0.114 40.677 40.800 -0.014 0.000 0.936 81 D HN 0.130 nan 8.370 nan 0.000 0.514 82 T N 1.770 116.371 114.554 0.079 0.000 2.884 82 T HA 0.132 4.855 4.350 0.621 0.000 0.298 82 T C 0.518 175.331 174.700 0.189 0.000 0.998 82 T CA -0.231 61.960 62.100 0.153 0.000 1.124 82 T CB 1.316 70.344 68.868 0.267 0.000 0.931 82 T HN -0.031 nan 8.240 nan 0.000 0.531 83 Q N 2.529 122.407 119.800 0.129 0.000 2.288 83 Q HA 0.379 5.092 4.340 0.621 0.000 0.258 83 Q C -0.487 175.588 176.000 0.125 0.000 0.957 83 Q CA -0.232 55.626 55.803 0.092 0.000 0.919 83 Q CB 0.787 29.532 28.738 0.012 0.000 1.185 83 Q HN 0.515 nan 8.270 nan 0.000 0.408 84 L N 2.337 123.648 121.223 0.148 0.000 2.322 84 L HA 0.648 5.361 4.340 0.621 0.000 0.279 84 L C -0.419 176.504 176.870 0.087 0.000 1.036 84 L CA -1.025 53.936 54.840 0.201 0.000 0.807 84 L CB 1.363 43.632 42.059 0.350 0.000 1.226 84 L HN 0.288 nan 8.230 nan 0.000 0.433 85 V N 3.886 123.848 119.914 0.079 0.000 2.638 85 V HA 0.480 4.973 4.120 0.621 0.000 0.306 85 V C -0.221 175.883 176.094 0.017 0.000 1.052 85 V CA -0.473 61.829 62.300 0.003 0.000 0.885 85 V CB 2.295 34.098 31.823 -0.034 0.000 0.999 85 V HN 0.517 nan 8.190 nan 0.000 0.424 86 L N 4.557 125.716 121.223 -0.107 0.000 2.329 86 L HA 0.792 5.505 4.340 0.621 0.000 0.279 86 L C -0.911 175.896 176.870 -0.105 0.000 1.014 86 L CA -0.913 53.729 54.840 -0.331 0.000 0.814 86 L CB 2.044 43.632 42.059 -0.786 0.000 1.257 86 L HN 0.352 nan 8.230 nan 0.000 0.424 87 V N 1.685 121.656 119.914 0.095 0.000 2.462 87 V HA 0.583 5.076 4.120 0.621 0.000 0.288 87 V C 0.204 176.658 176.094 0.601 0.000 1.020 87 V CA -0.439 62.058 62.300 0.328 0.000 0.857 87 V CB 1.560 33.550 31.823 0.280 0.000 1.013 87 V HN 0.903 nan 8.190 nan 0.000 0.431 88 G N 2.625 111.826 108.800 0.667 0.000 2.461 88 G HA2 0.605 4.938 3.960 0.621 0.000 0.323 88 G HA3 0.605 4.938 3.960 0.621 0.000 0.323 88 G C -1.929 173.206 174.900 0.392 0.000 1.229 88 G CA -0.574 44.865 45.100 0.565 0.000 0.941 88 G HN 0.468 nan 8.290 nan 0.000 0.477 89 Y N 2.501 122.934 120.300 0.221 0.000 2.328 89 Y HA 0.480 5.402 4.550 0.622 0.000 0.336 89 Y C 1.029 177.028 175.900 0.165 0.000 0.960 89 Y CA 0.688 58.903 58.100 0.191 0.000 1.134 89 Y CB 1.871 40.438 38.460 0.178 0.000 1.166 89 Y HN 0.993 nan 8.280 nan 0.000 0.464 90 S N 2.204 117.942 115.700 0.063 0.000 4.150 90 S HA -0.441 4.402 4.470 0.621 0.000 0.575 90 S C 1.736 176.459 174.600 0.205 0.000 1.878 90 S CA 2.100 60.448 58.200 0.247 0.000 4.245 90 S CB -1.405 62.095 63.200 0.500 0.000 0.231 90 S HN 0.946 nan 8.310 nan 0.000 0.469 91 Q N 1.084 121.045 119.800 0.269 0.000 2.226 91 Q HA -0.029 4.684 4.340 0.621 0.000 0.204 91 Q C 2.142 178.178 176.000 0.060 0.000 0.975 91 Q CA 1.758 57.689 55.803 0.214 0.000 0.866 91 Q CB -0.980 27.924 28.738 0.277 0.000 0.915 91 Q HN 0.774 nan 8.270 nan 0.000 0.440 92 G N 0.143 109.005 108.800 0.103 0.000 2.432 92 G HA2 -0.221 4.112 3.960 0.621 0.000 0.219 92 G HA3 -0.221 4.112 3.960 0.621 0.000 0.219 92 G C 1.385 176.174 174.900 -0.184 0.000 1.135 92 G CA 0.753 45.807 45.100 -0.077 0.000 0.767 92 G HN 0.467 nan 8.290 nan 0.000 0.550 93 A N 0.125 122.911 122.820 -0.056 0.000 1.929 93 A HA -0.005 4.688 4.320 0.621 0.000 0.216 93 A C 2.235 179.533 177.584 -0.475 0.000 1.176 93 A CA 1.872 53.791 52.037 -0.197 0.000 0.628 93 A CB -0.394 18.543 19.000 -0.105 0.000 0.816 93 A HN 0.456 nan 8.150 nan 0.000 0.444 94 Q N 0.211 119.838 119.800 -0.288 0.000 2.079 94 Q HA -0.153 4.560 4.340 0.621 0.000 0.200 94 Q C 1.985 177.806 176.000 -0.299 0.000 0.974 94 Q CA 1.932 57.571 55.803 -0.275 0.000 0.840 94 Q CB -0.409 28.251 28.738 -0.131 0.000 0.898 94 Q HN 0.847 nan 8.270 nan 0.000 0.430 95 I N -2.683 117.676 120.570 -0.353 0.000 2.439 95 I HA -0.127 4.416 4.170 0.621 0.000 0.251 95 I C 1.357 177.301 176.117 -0.288 0.000 1.139 95 I CA 0.919 61.986 61.300 -0.390 0.000 1.438 95 I CB -0.383 37.245 38.000 -0.621 0.000 1.085 95 I HN 0.022 nan 8.210 nan 0.000 0.427 96 F N 1.885 121.656 119.950 -0.299 0.000 2.293 96 F HA -0.075 4.479 4.527 0.045 0.000 0.297 96 F C 2.295 177.954 175.800 -0.235 0.000 1.089 96 F CA 1.035 58.911 58.000 -0.207 0.000 1.377 96 F CB -0.845 38.118 39.000 -0.062 0.000 1.051 96 F HN 0.203 nan 8.300 nan 0.000 0.511 97 D N 0.254 120.439 120.400 -0.357 0.000 2.097 97 D HA -0.169 4.844 4.640 0.621 0.000 0.195 97 D C 1.797 178.053 176.300 -0.072 0.000 0.989 97 D CA 1.248 55.066 54.000 -0.303 0.000 0.827 97 D CB -0.185 40.334 40.800 -0.467 0.000 0.966 97 D HN 0.082 nan 8.370 nan 0.000 0.456 98 N N 0.498 119.130 118.700 -0.114 0.000 2.120 98 N HA -0.106 5.007 4.740 0.621 0.000 0.188 98 N C 1.706 177.205 175.510 -0.019 0.000 1.024 98 N CA 1.446 54.454 53.050 -0.070 0.000 0.852 98 N CB -0.557 37.869 38.487 -0.101 0.000 1.003 98 N HN 0.236 nan 8.380 nan 0.000 0.424 99 A N 0.475 123.289 122.820 -0.009 0.000 1.929 99 A HA -0.014 4.679 4.320 0.621 0.000 0.216 99 A C 2.209 179.812 177.584 0.032 0.000 1.176 99 A CA 0.871 52.916 52.037 0.013 0.000 0.628 99 A CB -0.496 18.523 19.000 0.033 0.000 0.816 99 A HN 0.229 nan 8.150 nan 0.000 0.444 100 L N -1.048 120.216 121.223 0.068 0.000 2.102 100 L HA 0.007 4.720 4.340 0.621 0.000 0.202 100 L C 2.210 179.121 176.870 0.069 0.000 1.076 100 L CA 2.054 56.930 54.840 0.059 0.000 0.761 100 L CB -0.445 41.670 42.059 0.094 0.000 0.921 100 L HN 0.399 nan 8.230 nan 0.000 0.444 101 c N -0.088 118.585 118.600 0.122 0.000 2.512 101 c HA 0.559 5.502 4.570 0.621 0.000 0.276 101 c C 1.746 175.972 174.090 0.225 0.000 1.368 101 c CA 0.064 56.512 56.329 0.199 0.000 1.755 101 c CB -1.304 41.425 42.510 0.365 0.000 2.008 101 c HN 0.863 nan 8.230 nan 0.000 0.511 102 G N 0.403 109.285 108.800 0.136 0.000 2.531 102 G HA2 0.121 4.454 3.960 0.621 0.000 0.274 102 G HA3 0.121 4.454 3.960 0.621 0.000 0.274 102 G C 0.905 175.891 174.900 0.143 0.000 1.159 102 G CA 0.557 45.722 45.100 0.108 0.000 0.969 102 G HN 1.645 nan 8.290 nan 0.000 0.554 103 G N -0.626 108.283 108.800 0.181 0.000 2.196 103 G HA2 0.409 4.742 3.960 0.621 0.000 0.268 103 G HA3 0.409 4.742 3.960 0.621 0.000 0.268 103 G C 1.804 176.732 174.900 0.046 0.000 0.975 103 G CA 0.864 46.085 45.100 0.203 0.000 0.648 103 G HN 3.239 nan 8.290 nan 0.000 0.538 104 G N -0.964 107.844 108.800 0.013 0.000 2.846 104 G HA2 0.257 4.589 3.960 0.621 0.000 0.660 104 G HA3 0.257 4.589 3.960 0.621 0.000 0.660 104 G C -0.574 174.292 174.900 -0.056 0.000 1.464 104 G CA 0.571 45.662 45.100 -0.016 0.000 0.891 104 G HN 1.448 nan 8.290 nan 0.000 0.552 105 D N 0.852 121.226 120.400 -0.043 0.000 2.621 105 D HA 0.400 5.413 4.640 0.621 0.000 0.274 105 D C -0.455 175.837 176.300 -0.014 0.000 1.215 105 D CA -1.003 52.969 54.000 -0.046 0.000 0.810 105 D CB 0.996 41.764 40.800 -0.052 0.000 1.248 105 D HN 0.132 nan 8.370 nan 0.000 0.517 106 P HA -0.128 nan 4.420 nan 0.000 0.216 106 P C 1.447 178.762 177.300 0.025 0.000 1.150 106 P CA 1.034 64.139 63.100 0.008 0.000 0.843 106 P CB 0.255 31.959 31.700 0.006 0.000 0.787 107 G N 0.052 108.874 108.800 0.038 0.000 2.471 107 G HA2 -0.163 4.169 3.960 0.621 0.000 0.219 107 G HA3 -0.163 4.169 3.960 0.621 0.000 0.219 107 G C 1.299 176.255 174.900 0.093 0.000 1.125 107 G CA 0.461 45.604 45.100 0.072 0.000 0.775 107 G HN 0.246 nan 8.290 nan 0.000 0.548 108 E N -0.315 119.931 120.200 0.077 0.000 2.548 108 E HA 0.238 4.961 4.350 0.621 0.000 0.206 108 E C 1.508 178.128 176.600 0.033 0.000 1.005 108 E CA 0.368 56.813 56.400 0.076 0.000 0.951 108 E CB 0.407 30.149 29.700 0.070 0.000 1.035 108 E HN 0.376 nan 8.360 nan 0.000 0.470 109 G N 1.606 110.421 108.800 0.025 0.000 2.157 109 G HA2 -0.259 4.074 3.960 0.621 0.000 0.239 109 G HA3 -0.259 4.074 3.960 0.621 0.000 0.239 109 G C 0.261 175.162 174.900 0.003 0.000 0.982 109 G CA -0.101 45.007 45.100 0.013 0.000 0.650 109 G HN 0.270 nan 8.290 nan 0.000 0.527 110 I N 2.225 122.793 120.570 -0.003 0.000 2.307 110 I HA 0.325 4.868 4.170 0.621 0.000 0.289 110 I C 1.663 177.777 176.117 -0.005 0.000 1.021 110 I CA 0.203 61.497 61.300 -0.009 0.000 1.224 110 I CB 1.455 39.442 38.000 -0.022 0.000 1.376 110 I HN 0.228 nan 8.210 nan 0.000 0.470 111 T N 0.765 115.319 114.554 0.000 0.000 3.015 111 T HA 0.039 4.762 4.350 0.621 0.000 0.250 111 T C 0.839 175.544 174.700 0.008 0.000 1.057 111 T CA -0.167 61.936 62.100 0.005 0.000 1.066 111 T CB -0.183 68.689 68.868 0.007 0.000 0.959 111 T HN 0.434 nan 8.240 nan 0.000 0.488 112 N N 2.734 121.438 118.700 0.006 0.000 2.454 112 N HA 0.099 5.211 4.740 0.621 0.000 0.260 112 N C 1.197 176.717 175.510 0.018 0.000 1.218 112 N CA 0.835 53.891 53.050 0.010 0.000 0.904 112 N CB 1.255 39.746 38.487 0.006 0.000 1.065 112 N HN 0.376 nan 8.380 nan 0.000 0.462 113 T N 0.294 114.865 114.554 0.028 0.000 3.037 113 T HA 0.325 5.048 4.350 0.621 0.000 0.251 113 T C 0.724 175.454 174.700 0.049 0.000 1.079 113 T CA -0.078 62.051 62.100 0.048 0.000 1.067 113 T CB -0.104 68.800 68.868 0.060 0.000 0.948 113 T HN 0.514 nan 8.240 nan 0.000 0.496 114 A N 1.738 124.577 122.820 0.030 0.000 2.462 114 A HA 0.535 5.228 4.320 0.621 0.000 0.243 114 A C 0.359 177.957 177.584 0.023 0.000 1.076 114 A CA -0.455 51.596 52.037 0.024 0.000 0.773 114 A CB 0.095 19.103 19.000 0.013 0.000 1.010 114 A HN 0.343 nan 8.150 nan 0.000 0.493 115 V N 5.471 125.398 119.914 0.021 0.000 2.446 115 V HA 0.090 4.583 4.120 0.621 0.000 0.276 115 V C -0.826 175.269 176.094 0.002 0.000 1.030 115 V CA -0.307 62.003 62.300 0.017 0.000 1.033 115 V CB 0.862 32.692 31.823 0.011 0.000 0.993 115 V HN 0.934 nan 8.190 nan 0.000 0.477 116 P HA -0.029 nan 4.420 nan 0.000 0.230 116 P C 0.312 177.603 177.300 -0.015 0.000 1.158 116 P CA 0.540 63.635 63.100 -0.008 0.000 0.769 116 P CB 0.412 32.104 31.700 -0.012 0.000 0.807 117 L N 0.725 121.935 121.223 -0.022 0.000 2.395 117 L HA 0.193 4.906 4.340 0.621 0.000 0.269 117 L C 1.348 178.194 176.870 -0.040 0.000 1.133 117 L CA -0.634 54.183 54.840 -0.039 0.000 0.812 117 L CB 0.640 42.663 42.059 -0.059 0.000 1.125 117 L HN -0.043 nan 8.230 nan 0.000 0.452 118 T N -0.844 113.683 114.554 -0.045 0.000 2.813 118 T HA 0.248 4.971 4.350 0.621 0.000 0.297 118 T C 1.197 175.853 174.700 -0.073 0.000 1.036 118 T CA -0.141 61.935 62.100 -0.039 0.000 1.044 118 T CB 1.389 70.251 68.868 -0.011 0.000 0.993 118 T HN 0.666 nan 8.240 nan 0.000 0.535 119 A N 1.601 124.390 122.820 -0.051 0.000 1.908 119 A HA 0.115 4.808 4.320 0.621 0.000 0.218 119 A C 2.479 180.003 177.584 -0.101 0.000 1.181 119 A CA 1.853 53.855 52.037 -0.058 0.000 0.627 119 A CB -1.674 17.309 19.000 -0.028 0.000 0.818 119 A HN 1.099 nan 8.150 nan 0.000 0.445 120 G N -0.697 108.035 108.800 -0.114 0.000 2.402 120 G HA2 0.043 4.376 3.960 0.621 0.000 0.216 120 G HA3 0.043 4.376 3.960 0.621 0.000 0.216 120 G C 1.747 176.213 174.900 -0.725 0.000 1.162 120 G CA 1.370 46.347 45.100 -0.205 0.000 0.777 120 G HN 0.788 nan 8.290 nan 0.000 0.539 121 A N 0.236 122.619 122.820 -0.729 0.000 1.902 121 A HA 0.060 4.752 4.320 0.621 0.000 0.217 121 A C 2.603 180.010 177.584 -0.294 0.000 1.181 121 A CA 1.846 53.519 52.037 -0.606 0.000 0.623 121 A CB -0.692 18.155 19.000 -0.255 0.000 0.818 121 A HN 0.255 nan 8.150 nan 0.000 0.443 122 V N 1.095 120.889 119.914 -0.199 0.000 2.332 122 V HA -0.255 4.238 4.120 0.621 0.000 0.248 122 V C 2.953 178.983 176.094 -0.106 0.000 1.055 122 V CA 2.425 64.651 62.300 -0.122 0.000 1.038 122 V CB -0.955 30.816 31.823 -0.087 0.000 0.651 122 V HN 0.815 nan 8.190 nan 0.000 0.450 123 S N 0.631 116.263 115.700 -0.113 0.000 2.453 123 S HA 0.001 4.844 4.470 0.621 0.000 0.231 123 S C 1.947 176.519 174.600 -0.047 0.000 1.005 123 S CA 1.030 59.188 58.200 -0.069 0.000 0.949 123 S CB -0.249 62.922 63.200 -0.048 0.000 0.774 123 S HN 0.554 nan 8.310 nan 0.000 0.510 124 A N 1.312 124.092 122.820 -0.067 0.000 1.975 124 A HA 0.375 5.068 4.320 0.621 0.000 0.215 124 A C 1.035 178.636 177.584 0.028 0.000 1.170 124 A CA 0.296 52.350 52.037 0.028 0.000 0.656 124 A CB -0.528 18.544 19.000 0.121 0.000 0.821 124 A HN 0.392 nan 8.150 nan 0.000 0.449 125 V N 2.094 121.996 119.914 -0.019 0.000 2.450 125 V HA 0.029 4.522 4.120 0.621 0.000 0.281 125 V C 0.909 176.973 176.094 -0.050 0.000 1.019 125 V CA 0.190 62.474 62.300 -0.028 0.000 1.062 125 V CB 0.694 32.474 31.823 -0.072 0.000 0.979 125 V HN 0.384 nan 8.190 nan 0.000 0.477 126 K N 3.556 123.923 120.400 -0.056 0.000 2.276 126 K HA 0.431 5.124 4.320 0.621 0.000 0.198 126 K C 0.507 177.020 176.600 -0.144 0.000 1.052 126 K CA 0.873 57.101 56.287 -0.098 0.000 0.984 126 K CB 0.624 33.060 32.500 -0.105 0.000 0.836 126 K HN 0.708 nan 8.250 nan 0.000 0.490 127 A N 0.309 123.056 122.820 -0.123 0.000 2.594 127 A HA 0.761 5.454 4.320 0.621 0.000 0.295 127 A C -1.670 175.870 177.584 -0.073 0.000 1.071 127 A CA -0.411 51.564 52.037 -0.103 0.000 0.685 127 A CB 1.815 20.704 19.000 -0.184 0.000 1.285 127 A HN 0.062 nan 8.150 nan 0.000 0.405 128 A N 1.658 124.434 122.820 -0.074 0.000 2.402 128 A HA 0.677 5.370 4.320 0.621 0.000 0.291 128 A C -1.201 176.174 177.584 -0.348 0.000 1.051 128 A CA -0.313 51.572 52.037 -0.253 0.000 0.716 128 A CB 0.728 19.471 19.000 -0.429 0.000 1.223 128 A HN 0.687 nan 8.150 nan 0.000 0.425 129 I N 3.124 123.604 120.570 -0.149 0.000 2.362 129 I HA 0.466 5.009 4.170 0.621 0.000 0.289 129 I C -1.247 174.984 176.117 0.190 0.000 0.994 129 I CA -0.559 60.733 61.300 -0.014 0.000 1.158 129 I CB 0.802 38.921 38.000 0.198 0.000 1.315 129 I HN 0.405 nan 8.210 nan 0.000 0.451 130 F N 6.356 126.341 119.950 0.058 0.000 2.458 130 F HA 0.586 5.459 4.527 0.577 0.000 0.336 130 F C 0.162 175.951 175.800 -0.018 0.000 1.114 130 F CA -1.488 56.531 58.000 0.032 0.000 0.987 130 F CB 1.569 40.561 39.000 -0.014 0.000 1.130 130 F HN 0.215 nan 8.300 nan 0.000 0.458 131 M N 1.757 121.401 119.600 0.074 0.000 2.142 131 M HA 0.467 5.320 4.480 0.621 0.000 0.299 131 M C 0.434 176.479 176.300 -0.425 0.000 0.960 131 M CA -0.515 54.627 55.300 -0.263 0.000 0.920 131 M CB 1.916 34.327 32.600 -0.315 0.000 1.541 131 M HN 0.821 nan 8.290 nan 0.000 0.429 132 G N 1.568 110.152 108.800 -0.361 0.000 2.246 132 G HA2 -0.205 4.128 3.960 0.621 0.000 0.273 132 G HA3 -0.205 4.128 3.960 0.621 0.000 0.273 132 G C -0.429 174.542 174.900 0.120 0.000 1.055 132 G CA -0.101 45.018 45.100 0.033 0.000 0.851 132 G HN 0.785 nan 8.290 nan 0.000 0.500 133 D N -0.009 120.395 120.400 0.006 0.000 2.346 133 D HA 0.318 5.331 4.640 0.621 0.000 0.260 133 D C -0.493 175.762 176.300 -0.076 0.000 1.252 133 D CA -1.979 51.998 54.000 -0.038 0.000 0.895 133 D CB 1.008 41.778 40.800 -0.050 0.000 1.097 133 D HN 0.160 nan 8.370 nan 0.000 0.489 134 P HA -0.044 nan 4.420 nan 0.000 0.228 134 P C 0.866 177.917 177.300 -0.414 0.000 1.151 134 P CA 0.600 63.404 63.100 -0.494 0.000 0.770 134 P CB 0.299 31.417 31.700 -0.971 0.000 0.786 135 R N -1.144 119.207 120.500 -0.248 0.000 2.310 135 R HA 0.104 4.817 4.340 0.621 0.000 0.202 135 R C 0.579 176.807 176.300 -0.121 0.000 0.933 135 R CA -0.113 55.873 56.100 -0.189 0.000 1.054 135 R CB -1.199 28.991 30.300 -0.183 0.000 0.985 135 R HN 0.283 nan 8.270 nan 0.000 0.489 136 N N 1.339 119.985 118.700 -0.091 0.000 2.441 136 N HA 0.049 5.162 4.740 0.621 0.000 0.251 136 N C -0.699 174.789 175.510 -0.037 0.000 1.242 136 N CA 0.344 53.370 53.050 -0.041 0.000 0.898 136 N CB 0.563 39.037 38.487 -0.022 0.000 1.100 136 N HN 0.111 nan 8.380 nan 0.000 0.443 137 I N 1.270 121.824 120.570 -0.027 0.000 2.710 137 I HA 0.139 4.682 4.170 0.621 0.000 0.290 137 I C -1.073 175.044 176.117 -0.001 0.000 1.318 137 I CA -0.898 60.400 61.300 -0.004 0.000 1.045 137 I CB 1.088 39.081 38.000 -0.012 0.000 1.307 137 I HN 0.767 nan 8.210 nan 0.000 0.424 138 H N 6.093 125.129 119.070 -0.056 0.000 3.001 138 H HA 0.427 5.355 4.556 0.620 0.000 0.334 138 H C 0.924 176.206 175.328 -0.076 0.000 1.034 138 H CA 1.825 57.834 56.048 -0.066 0.000 1.420 138 H CB 0.921 30.658 29.762 -0.042 0.000 1.405 138 H HN 0.818 nan 8.280 nan 0.000 0.593 139 G N 3.385 111.773 108.800 -0.687 0.000 2.307 139 G HA2 -0.220 4.113 3.960 0.621 0.000 0.210 139 G HA3 -0.220 4.113 3.960 0.621 0.000 0.210 139 G C 0.023 174.711 174.900 -0.354 0.000 1.005 139 G CA -0.036 44.761 45.100 -0.506 0.000 0.634 139 G HN 0.689 nan 8.290 nan 0.000 0.496 140 L N 2.716 123.723 121.223 -0.361 0.000 2.499 140 L HA 0.187 4.900 4.340 0.621 0.000 0.273 140 L C 0.001 176.539 176.870 -0.554 0.000 1.195 140 L CA -0.867 53.671 54.840 -0.504 0.000 0.882 140 L CB 0.581 42.205 42.059 -0.725 0.000 1.133 140 L HN 0.089 nan 8.230 nan 0.000 0.483 141 P HA -0.210 nan 4.420 nan 0.000 0.221 141 P C 0.667 177.833 177.300 -0.223 0.000 1.145 141 P CA 1.631 64.576 63.100 -0.259 0.000 0.795 141 P CB -0.066 31.569 31.700 -0.109 0.000 0.775 142 Y N -2.364 117.837 120.300 -0.166 0.000 2.493 142 Y HA 0.397 5.325 4.550 0.629 0.000 0.275 142 Y C 0.318 176.019 175.900 -0.332 0.000 1.183 142 Y CA -1.468 56.475 58.100 -0.261 0.000 1.258 142 Y CB -1.391 36.916 38.460 -0.256 0.000 1.108 142 Y HN -0.231 nan 8.280 nan 0.000 0.521 143 N N 1.117 119.613 118.700 -0.340 0.000 2.530 143 N HA 0.392 5.505 4.740 0.621 0.000 0.273 143 N C -1.082 174.246 175.510 -0.303 0.000 1.173 143 N CA -0.231 52.637 53.050 -0.304 0.000 0.967 143 N CB 1.914 40.245 38.487 -0.259 0.000 1.109 143 N HN 0.048 nan 8.380 nan 0.000 0.453 144 V N 0.163 119.854 119.914 -0.371 0.000 2.668 144 V HA 0.898 5.391 4.120 0.621 0.000 0.304 144 V C 0.352 176.292 176.094 -0.257 0.000 1.071 144 V CA -0.557 61.541 62.300 -0.337 0.000 0.894 144 V CB 1.293 32.791 31.823 -0.541 0.000 1.008 144 V HN 0.923 nan 8.190 nan 0.000 0.425 145 G N 2.795 111.557 108.800 -0.063 0.000 2.351 145 G HA2 0.253 4.586 3.960 0.621 0.000 0.353 145 G HA3 0.253 4.586 3.960 0.621 0.000 0.353 145 G C 0.199 175.168 174.900 0.115 0.000 1.358 145 G CA 0.140 45.291 45.100 0.086 0.000 0.995 145 G HN 1.070 nan 8.290 nan 0.000 0.611 146 T N -2.703 111.945 114.554 0.157 0.000 3.129 146 T HA 0.248 4.971 4.350 0.621 0.000 0.251 146 T C 1.321 176.056 174.700 0.059 0.000 1.117 146 T CA 0.852 63.014 62.100 0.103 0.000 1.034 146 T CB -0.412 68.520 68.868 0.108 0.000 0.968 146 T HN 1.334 nan 8.240 nan 0.000 0.526 147 c N 4.116 122.758 118.600 0.070 0.000 2.632 147 c HA 0.493 5.436 4.570 0.621 0.000 0.415 147 c C 1.792 175.866 174.090 -0.027 0.000 1.332 147 c CA 0.397 56.747 56.329 0.035 0.000 1.874 147 c CB -0.372 42.175 42.510 0.062 0.000 2.596 147 c HN 0.694 nan 8.230 nan 0.000 0.590 148 T N 1.120 115.586 114.554 -0.147 0.000 3.200 148 T HA 0.226 4.949 4.350 0.621 0.000 0.284 148 T C 0.640 175.175 174.700 -0.276 0.000 1.009 148 T CA 0.359 62.168 62.100 -0.485 0.000 0.907 148 T CB -0.129 68.415 68.868 -0.541 0.000 1.120 148 T HN 0.840 nan 8.240 nan 0.000 0.534 149 T N -0.853 113.658 114.554 -0.072 0.000 1.594 149 T HA 0.610 5.332 4.350 0.621 0.000 0.179 149 T C -0.456 174.266 174.700 0.036 0.000 0.686 149 T CA -0.276 61.818 62.100 -0.010 0.000 1.183 149 T CB 0.709 69.569 68.868 -0.013 0.000 3.378 149 T HN 0.529 nan 8.240 nan 0.000 0.412 150 Q N -0.053 119.763 119.800 0.026 0.000 2.756 150 Q HA 0.546 5.259 4.340 0.621 0.000 0.295 150 Q C -0.769 175.241 176.000 0.017 0.000 0.903 150 Q CA -1.099 54.717 55.803 0.021 0.000 0.768 150 Q CB 0.992 29.740 28.738 0.017 0.000 1.472 150 Q HN 0.839 nan 8.270 nan 0.000 0.416 151 G N 0.017 108.807 108.800 -0.017 0.000 2.535 151 G HA2 0.461 4.794 3.960 0.621 0.000 0.303 151 G HA3 0.461 4.794 3.960 0.621 0.000 0.303 151 G C 0.229 175.112 174.900 -0.027 0.000 1.237 151 G CA -0.424 44.646 45.100 -0.049 0.000 0.986 151 G HN 0.650 nan 8.290 nan 0.000 0.494 152 F N -1.690 118.280 119.950 0.033 0.000 2.451 152 F HA 0.183 5.090 4.527 0.633 0.000 0.299 152 F C 0.726 176.531 175.800 0.008 0.000 1.101 152 F CA 0.520 58.527 58.000 0.012 0.000 1.436 152 F CB 0.190 39.189 39.000 -0.003 0.000 1.074 152 F HN 0.138 nan 8.300 nan 0.000 0.553 153 D N 1.325 121.605 120.400 -0.200 0.000 2.788 153 D HA 0.331 5.343 4.640 0.621 0.000 0.289 153 D C 0.327 176.555 176.300 -0.120 0.000 1.340 153 D CA -0.064 53.883 54.000 -0.088 0.000 0.831 153 D CB 0.501 41.234 40.800 -0.112 0.000 1.103 153 D HN 0.288 nan 8.370 nan 0.000 0.476 154 A N 1.193 123.960 122.820 -0.088 0.000 2.598 154 A HA -0.051 4.642 4.320 0.621 0.000 0.239 154 A C 1.040 178.569 177.584 -0.093 0.000 1.032 154 A CA 0.306 52.296 52.037 -0.078 0.000 0.760 154 A CB 0.444 19.424 19.000 -0.032 0.000 0.946 154 A HN 0.089 nan 8.150 nan 0.000 0.512 155 R N 1.743 122.168 120.500 -0.125 0.000 2.726 155 R HA 0.251 4.964 4.340 0.621 0.000 0.272 155 R C -2.441 173.808 176.300 -0.085 0.000 1.097 155 R CA -1.615 54.366 56.100 -0.198 0.000 1.198 155 R CB -0.648 29.493 30.300 -0.266 0.000 1.114 155 R HN 0.464 nan 8.270 nan 0.000 0.550 156 P HA 0.033 nan 4.420 nan 0.000 0.269 156 P C -0.971 176.377 177.300 0.081 0.000 1.209 156 P CA 0.098 63.227 63.100 0.048 0.000 0.776 156 P CB 0.524 32.299 31.700 0.124 0.000 0.876 157 A N 2.996 125.847 122.820 0.051 0.000 2.484 157 A HA 0.444 5.137 4.320 0.621 0.000 0.268 157 A C 1.316 178.928 177.584 0.046 0.000 1.114 157 A CA 0.639 52.697 52.037 0.036 0.000 0.780 157 A CB -1.482 17.532 19.000 0.024 0.000 1.061 157 A HN 0.863 nan 8.150 nan 0.000 0.505 158 G N 1.615 110.437 108.800 0.037 0.000 2.165 158 G HA2 -0.185 4.148 3.960 0.621 0.000 0.226 158 G HA3 -0.185 4.148 3.960 0.621 0.000 0.226 158 G C -0.064 174.877 174.900 0.069 0.000 1.035 158 G CA 0.080 45.193 45.100 0.022 0.000 0.744 158 G HN 1.441 nan 8.290 nan 0.000 0.501 159 F N 0.861 120.796 119.950 -0.025 0.000 2.518 159 F HA 0.515 5.412 4.527 0.617 0.000 0.359 159 F C 0.431 176.248 175.800 0.028 0.000 1.118 159 F CA -0.328 57.677 58.000 0.009 0.000 1.287 159 F CB 1.162 40.178 39.000 0.028 0.000 1.132 159 F HN 0.071 nan 8.300 nan 0.000 0.587 160 V N 7.129 126.515 119.914 -0.880 0.000 2.293 160 V HA 0.155 4.648 4.120 0.621 0.000 0.275 160 V C -0.336 175.201 176.094 -0.929 0.000 1.021 160 V CA -0.935 60.980 62.300 -0.641 0.000 0.815 160 V CB 0.756 32.377 31.823 -0.337 0.000 1.025 160 V HN 1.000 nan 8.190 nan 0.000 0.448 161 c N 8.059 126.342 118.600 -0.528 0.000 2.415 161 c HA 0.419 5.362 4.570 0.621 0.000 0.369 161 c C -0.311 173.697 174.090 -0.136 0.000 1.279 161 c CA -1.273 54.918 56.329 -0.230 0.000 1.886 161 c CB 0.975 43.547 42.510 0.104 0.000 2.468 161 c HN 0.793 nan 8.230 nan 0.000 0.553 162 P HA -0.056 nan 4.420 nan 0.000 0.218 162 P C 0.757 178.020 177.300 -0.061 0.000 1.148 162 P CA 1.325 64.380 63.100 -0.076 0.000 0.822 162 P CB 0.170 31.839 31.700 -0.052 0.000 0.784 163 S N -1.376 114.284 115.700 -0.066 0.000 2.562 163 S HA 0.378 5.220 4.470 0.621 0.000 0.246 163 S C 1.458 175.982 174.600 -0.127 0.000 1.056 163 S CA 0.056 58.208 58.200 -0.080 0.000 1.042 163 S CB -0.221 62.931 63.200 -0.079 0.000 0.822 163 S HN 0.079 nan 8.310 nan 0.000 0.465 164 A N 2.030 124.791 122.820 -0.100 0.000 1.986 164 A HA -0.135 4.558 4.320 0.621 0.000 0.220 164 A C 2.207 179.769 177.584 -0.037 0.000 1.171 164 A CA 1.983 53.967 52.037 -0.089 0.000 0.640 164 A CB -0.715 18.376 19.000 0.152 0.000 0.811 164 A HN 0.657 nan 8.150 nan 0.000 0.451 165 S N -0.951 114.747 115.700 -0.005 0.000 2.561 165 S HA 0.041 4.884 4.470 0.621 0.000 0.225 165 S C 1.198 175.858 174.600 0.101 0.000 0.977 165 S CA 0.939 59.167 58.200 0.047 0.000 0.926 165 S CB -0.137 63.082 63.200 0.031 0.000 0.769 165 S HN 0.623 nan 8.310 nan 0.000 0.533 166 K N 0.464 120.880 120.400 0.026 0.000 2.373 166 K HA 0.428 5.121 4.320 0.621 0.000 0.202 166 K C -0.281 176.373 176.600 0.091 0.000 1.025 166 K CA -0.003 56.324 56.287 0.066 0.000 1.115 166 K CB 0.374 32.840 32.500 -0.057 0.000 0.858 166 K HN 0.438 nan 8.250 nan 0.000 0.525 167 I N 0.737 121.241 120.570 -0.111 0.000 2.797 167 I HA 0.343 4.886 4.170 0.621 0.000 0.307 167 I C -0.416 175.359 176.117 -0.571 0.000 1.033 167 I CA -1.177 59.860 61.300 -0.439 0.000 1.071 167 I CB 1.640 39.119 38.000 -0.869 0.000 1.255 167 I HN -0.261 nan 8.210 nan 0.000 0.445 168 K N 2.826 122.814 120.400 -0.687 0.000 2.637 168 K HA 0.352 5.045 4.320 0.621 0.000 0.248 168 K C -1.340 174.820 176.600 -0.733 0.000 0.971 168 K CA -0.344 55.452 56.287 -0.819 0.000 0.858 168 K CB 2.015 33.928 32.500 -0.978 0.000 1.170 168 K HN 0.546 nan 8.250 nan 0.000 0.443 169 S N 3.693 119.051 115.700 -0.570 0.000 2.520 169 S HA 0.478 5.321 4.470 0.621 0.000 0.324 169 S C -1.003 173.261 174.600 -0.559 0.000 1.069 169 S CA -0.522 57.481 58.200 -0.329 0.000 1.121 169 S CB 0.030 63.278 63.200 0.080 0.000 0.971 169 S HN 0.308 nan 8.310 nan 0.000 0.463 170 Y N 2.621 122.711 120.300 -0.350 0.000 2.316 170 Y HA 0.582 5.493 4.550 0.601 0.000 0.331 170 Y C 0.592 176.104 175.900 -0.646 0.000 1.083 170 Y CA -0.671 57.069 58.100 -0.601 0.000 1.206 170 Y CB 1.067 39.068 38.460 -0.766 0.000 1.195 170 Y HN 0.624 nan 8.280 nan 0.000 0.497 171 c N 4.087 122.510 118.600 -0.296 0.000 2.947 171 c HA 0.371 5.314 4.570 0.621 0.000 0.401 171 c C -1.380 172.793 174.090 0.140 0.000 1.019 171 c CA -0.777 55.486 56.329 -0.111 0.000 1.230 171 c CB 0.075 42.557 42.510 -0.048 0.000 1.644 171 c HN 0.850 nan 8.230 nan 0.000 0.523 172 D N 2.808 123.428 120.400 0.367 0.000 2.332 172 D HA 0.514 5.527 4.640 0.621 0.000 0.252 172 D C 1.028 177.446 176.300 0.197 0.000 1.050 172 D CA 0.288 54.472 54.000 0.307 0.000 0.970 172 D CB 2.050 43.076 40.800 0.377 0.000 1.141 172 D HN 0.745 nan 8.370 nan 0.000 0.485 173 A N 1.106 124.003 122.820 0.128 0.000 1.948 173 A HA -0.159 4.533 4.320 0.621 0.000 0.220 173 A C 1.805 179.425 177.584 0.061 0.000 1.177 173 A CA 2.278 54.358 52.037 0.071 0.000 0.636 173 A CB -0.560 18.465 19.000 0.042 0.000 0.815 173 A HN 0.558 nan 8.150 nan 0.000 0.449 174 A N -0.879 121.983 122.820 0.070 0.000 2.208 174 A HA 0.086 4.779 4.320 0.621 0.000 0.209 174 A C 0.877 178.479 177.584 0.031 0.000 1.161 174 A CA 0.401 52.460 52.037 0.037 0.000 0.782 174 A CB -0.308 18.709 19.000 0.028 0.000 0.816 174 A HN 0.461 nan 8.150 nan 0.000 0.477 175 D N 0.733 121.188 120.400 0.092 0.000 2.417 175 D HA 0.078 5.091 4.640 0.621 0.000 0.250 175 D C -1.640 174.638 176.300 -0.037 0.000 1.166 175 D CA -1.342 52.722 54.000 0.106 0.000 0.881 175 D CB 1.299 42.289 40.800 0.316 0.000 1.164 175 D HN 0.150 nan 8.370 nan 0.000 0.467 176 P HA -0.051 nan 4.420 nan 0.000 0.245 176 P C 0.366 177.443 177.300 -0.371 0.000 1.206 176 P CA 0.536 63.395 63.100 -0.401 0.000 0.781 176 P CB 0.259 31.583 31.700 -0.628 0.000 0.994 177 Y N 0.102 120.435 120.300 0.056 0.000 2.506 177 Y HA 0.063 4.985 4.550 0.621 0.000 0.287 177 Y C 2.738 178.668 175.900 0.050 0.000 1.147 177 Y CA 0.514 58.699 58.100 0.141 0.000 1.241 177 Y CB -1.405 37.031 38.460 -0.039 0.000 1.279 177 Y HN 0.076 nan 8.280 nan 0.000 0.527 178 c N -2.056 116.676 118.600 0.221 0.000 2.697 178 c HA 0.526 5.469 4.570 0.621 0.000 0.267 178 c C 1.054 175.189 174.090 0.076 0.000 1.278 178 c CA -1.114 55.278 56.329 0.105 0.000 1.708 178 c CB -1.413 41.190 42.510 0.155 0.000 1.860 178 c HN 0.457 nan 8.230 nan 0.000 0.589 179 c N 0.489 119.143 118.600 0.089 0.000 3.321 179 c HA 0.709 5.652 4.570 0.621 0.000 0.363 179 c C 1.368 175.481 174.090 0.038 0.000 1.705 179 c CA 0.469 56.833 56.329 0.059 0.000 1.298 179 c CB 1.244 43.798 42.510 0.072 0.000 2.086 179 c HN 0.554 nan 8.230 nan 0.000 0.438 180 T N -0.167 114.399 114.554 0.020 0.000 3.251 180 T HA 0.404 5.127 4.350 0.621 0.000 0.259 180 T C 0.646 175.337 174.700 -0.015 0.000 0.998 180 T CA 0.416 62.520 62.100 0.006 0.000 0.905 180 T CB -0.350 68.521 68.868 0.006 0.000 1.067 180 T HN 1.001 nan 8.240 nan 0.000 0.569 181 G N 2.041 110.828 108.800 -0.022 0.000 2.516 181 G HA2 0.374 4.707 3.960 0.621 0.000 0.276 181 G HA3 0.374 4.707 3.960 0.621 0.000 0.276 181 G C 0.573 175.430 174.900 -0.072 0.000 1.390 181 G CA -0.308 44.772 45.100 -0.034 0.000 1.050 181 G HN 0.501 nan 8.290 nan 0.000 0.519 182 N N -1.684 116.975 118.700 -0.069 0.000 2.081 182 N HA 0.060 5.173 4.740 0.621 0.000 0.230 182 N C -0.964 174.499 175.510 -0.078 0.000 1.351 182 N CA -0.305 52.695 53.050 -0.083 0.000 0.840 182 N CB 0.829 39.285 38.487 -0.052 0.000 1.189 182 N HN 0.284 nan 8.380 nan 0.000 0.503 183 D N 1.363 121.722 120.400 -0.068 0.000 2.472 183 D HA 0.398 5.411 4.640 0.621 0.000 0.234 183 D C -1.829 174.446 176.300 -0.042 0.000 1.088 183 D CA -2.026 51.949 54.000 -0.042 0.000 0.882 183 D CB 2.074 42.864 40.800 -0.017 0.000 1.037 183 D HN -0.062 nan 8.370 nan 0.000 0.520 184 P HA -0.064 nan 4.420 nan 0.000 0.219 184 P C 0.672 178.040 177.300 0.114 0.000 1.146 184 P CA 0.887 64.002 63.100 0.026 0.000 0.808 184 P CB 0.390 32.125 31.700 0.060 0.000 0.779 185 N N -1.103 117.631 118.700 0.057 0.000 2.166 185 N HA -0.108 5.005 4.740 0.621 0.000 0.186 185 N C 1.507 177.021 175.510 0.006 0.000 1.019 185 N CA 0.830 53.905 53.050 0.041 0.000 0.856 185 N CB -0.883 37.611 38.487 0.013 0.000 0.993 185 N HN -0.077 nan 8.380 nan 0.000 0.426 186 V N 0.312 120.219 119.914 -0.011 0.000 2.490 186 V HA -0.246 4.247 4.120 0.621 0.000 0.250 186 V C 2.002 177.946 176.094 -0.250 0.000 1.061 186 V CA 1.727 63.970 62.300 -0.094 0.000 1.064 186 V CB -0.642 31.170 31.823 -0.019 0.000 0.670 186 V HN 0.452 nan 8.190 nan 0.000 0.461 187 H N 0.055 119.056 119.070 -0.115 0.000 2.457 187 H HA -0.086 4.843 4.556 0.621 0.000 0.294 187 H C 2.145 177.520 175.328 0.078 0.000 1.064 187 H CA 1.347 57.407 56.048 0.020 0.000 1.330 187 H CB 0.212 30.154 29.762 0.300 0.000 1.395 187 H HN 0.327 nan 8.280 nan 0.000 0.541 188 Q N -0.729 119.114 119.800 0.071 0.000 2.360 188 Q HA 0.179 4.892 4.340 0.621 0.000 0.202 188 Q C 1.415 177.426 176.000 0.018 0.000 0.915 188 Q CA 0.740 56.604 55.803 0.101 0.000 0.943 188 Q CB 0.792 29.590 28.738 0.099 0.000 1.064 188 Q HN 0.549 nan 8.270 nan 0.000 0.511 189 G N -1.022 107.701 108.800 -0.128 0.000 3.502 189 G HA2 0.031 4.364 3.960 0.621 0.000 0.267 189 G HA3 0.031 4.364 3.960 0.621 0.000 0.267 189 G C 0.428 175.303 174.900 -0.041 0.000 1.090 189 G CA -0.206 44.837 45.100 -0.094 0.000 0.795 189 G HN 0.129 nan 8.290 nan 0.000 0.535 190 Y N 1.218 121.667 120.300 0.248 0.000 2.293 190 Y HA 0.001 4.929 4.550 0.629 0.000 0.291 190 Y C 2.722 178.732 175.900 0.182 0.000 1.137 190 Y CA 0.666 58.906 58.100 0.233 0.000 1.202 190 Y CB -0.533 38.061 38.460 0.223 0.000 0.990 190 Y HN 0.220 nan 8.280 nan 0.000 0.537 191 G N -0.718 108.301 108.800 0.364 0.000 2.422 191 G HA2 -0.279 4.054 3.960 0.621 0.000 0.218 191 G HA3 -0.279 4.054 3.960 0.621 0.000 0.218 191 G C 1.611 176.563 174.900 0.086 0.000 1.146 191 G CA 0.903 46.127 45.100 0.206 0.000 0.769 191 G HN 0.431 nan 8.290 nan 0.000 0.547 192 Q N -0.210 119.617 119.800 0.045 0.000 2.123 192 Q HA 0.020 4.732 4.340 0.621 0.000 0.196 192 Q C 2.351 178.316 176.000 -0.057 0.000 0.958 192 Q CA 1.173 56.970 55.803 -0.010 0.000 0.841 192 Q CB -0.106 28.617 28.738 -0.025 0.000 0.915 192 Q HN 0.644 nan 8.270 nan 0.000 0.455 193 E N -0.897 119.242 120.200 -0.102 0.000 2.072 193 E HA -0.165 4.558 4.350 0.621 0.000 0.190 193 E C 0.497 176.839 176.600 -0.429 0.000 0.982 193 E CA 1.005 57.224 56.400 -0.302 0.000 0.803 193 E CB 0.181 29.627 29.700 -0.423 0.000 0.755 193 E HN 0.428 nan 8.360 nan 0.000 0.453 194 Y N -1.223 119.025 120.300 -0.087 0.000 2.500 194 Y HA 0.355 5.280 4.550 0.625 0.000 0.246 194 Y C 1.710 177.445 175.900 -0.275 0.000 1.146 194 Y CA 0.041 57.965 58.100 -0.293 0.000 1.230 194 Y CB 0.502 38.472 38.460 -0.817 0.000 1.214 194 Y HN 0.108 nan 8.280 nan 0.000 0.526 195 G N 0.337 109.133 108.800 -0.006 0.000 2.513 195 G HA2 -0.269 4.064 3.960 0.621 0.000 0.219 195 G HA3 -0.269 4.064 3.960 0.621 0.000 0.219 195 G C 1.609 176.530 174.900 0.035 0.000 1.160 195 G CA 1.073 46.185 45.100 0.020 0.000 0.767 195 G HN 0.226 nan 8.290 nan 0.000 0.571 196 Q N 0.008 119.829 119.800 0.034 0.000 2.119 196 Q HA -0.060 4.653 4.340 0.621 0.000 0.201 196 Q C 2.737 178.788 176.000 0.086 0.000 0.972 196 Q CA 1.180 57.014 55.803 0.051 0.000 0.847 196 Q CB -0.349 28.412 28.738 0.037 0.000 0.903 196 Q HN 0.665 nan 8.270 nan 0.000 0.433 197 Q N -0.034 119.826 119.800 0.101 0.000 2.084 197 Q HA -0.092 4.621 4.340 0.621 0.000 0.202 197 Q C 2.072 178.201 176.000 0.216 0.000 0.978 197 Q CA 1.335 57.236 55.803 0.164 0.000 0.844 197 Q CB -0.163 28.709 28.738 0.223 0.000 0.898 197 Q HN 0.362 nan 8.270 nan 0.000 0.426 198 A N 0.979 123.901 122.820 0.169 0.000 1.877 198 A HA -0.201 4.492 4.320 0.621 0.000 0.216 198 A C 2.061 179.794 177.584 0.248 0.000 1.186 198 A CA 1.336 53.528 52.037 0.259 0.000 0.620 198 A CB -0.742 18.354 19.000 0.161 0.000 0.822 198 A HN 0.362 nan 8.150 nan 0.000 0.443 199 L N -0.144 121.178 121.223 0.164 0.000 2.042 199 L HA -0.110 4.603 4.340 0.621 0.000 0.210 199 L C 2.660 179.619 176.870 0.148 0.000 1.076 199 L CA 2.341 57.265 54.840 0.141 0.000 0.749 199 L CB -0.796 41.322 42.059 0.098 0.000 0.893 199 L HN 0.353 nan 8.230 nan 0.000 0.432 200 A N -1.061 121.851 122.820 0.153 0.000 1.940 200 A HA -0.265 4.428 4.320 0.621 0.000 0.219 200 A C 2.250 179.937 177.584 0.170 0.000 1.176 200 A CA 1.890 54.012 52.037 0.142 0.000 0.631 200 A CB -1.145 17.937 19.000 0.137 0.000 0.814 200 A HN 0.577 nan 8.150 nan 0.000 0.446 201 F N 0.662 120.653 119.950 0.068 0.000 2.113 201 F HA -0.098 4.794 4.527 0.609 0.000 0.297 201 F C 1.944 177.758 175.800 0.024 0.000 1.103 201 F CA 1.473 59.499 58.000 0.044 0.000 1.248 201 F CB -0.337 38.692 39.000 0.049 0.000 0.999 201 F HN 0.172 nan 8.300 nan 0.000 0.475 202 I N 0.637 121.193 120.570 -0.024 0.000 2.208 202 I HA -0.375 4.168 4.170 0.621 0.000 0.245 202 I C 1.991 178.018 176.117 -0.151 0.000 1.097 202 I CA 1.362 62.574 61.300 -0.146 0.000 1.363 202 I CB -0.684 37.323 38.000 0.011 0.000 1.051 202 I HN 0.214 nan 8.210 nan 0.000 0.413 203 N N 0.652 119.339 118.700 -0.022 0.000 2.166 203 N HA -0.147 4.966 4.740 0.621 0.000 0.186 203 N C 2.053 177.532 175.510 -0.051 0.000 1.019 203 N CA 1.860 54.925 53.050 0.025 0.000 0.856 203 N CB -0.394 38.157 38.487 0.106 0.000 0.993 203 N HN 0.431 nan 8.380 nan 0.000 0.426 204 S N 0.227 115.868 115.700 -0.099 0.000 2.406 204 S HA 0.001 4.844 4.470 0.621 0.000 0.228 204 S C 1.706 176.190 174.600 -0.194 0.000 1.020 204 S CA 0.527 58.660 58.200 -0.112 0.000 0.965 204 S CB -0.025 63.132 63.200 -0.072 0.000 0.798 204 S HN 0.134 nan 8.310 nan 0.000 0.488 205 Q N 1.037 120.631 119.800 -0.344 0.000 2.137 205 Q HA 0.266 4.979 4.340 0.621 0.000 0.198 205 Q C 0.769 176.640 176.000 -0.215 0.000 0.960 205 Q CA 0.328 55.918 55.803 -0.355 0.000 0.847 205 Q CB -0.497 27.900 28.738 -0.568 0.000 0.915 205 Q HN 0.564 nan 8.270 nan 0.000 0.448 206 L N 1.214 122.321 121.223 -0.194 0.000 2.485 206 L HA 0.026 4.739 4.340 0.621 0.000 0.275 206 L C 0.968 177.778 176.870 -0.101 0.000 1.207 206 L CA -0.147 54.602 54.840 -0.152 0.000 0.855 206 L CB 0.489 42.425 42.059 -0.204 0.000 1.114 206 L HN 0.021 nan 8.230 nan 0.000 0.485 207 S N 0.000 115.654 115.700 -0.077 0.000 2.498 207 S HA 0.000 4.843 4.470 0.621 0.000 0.327 207 S CA 0.000 58.172 58.200 -0.048 0.000 1.107 207 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517