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_B 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 INSQL 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 0.000 174.112 174.090 0.037 0.000 1.270 2 c CA 0.000 56.317 56.329 -0.021 0.000 1.963 2 c CB 0.000 42.465 42.510 -0.075 0.000 2.134 3 P HA 0.406 nan 4.420 nan 0.000 0.274 3 P C 0.319 177.679 177.300 0.100 0.000 1.246 3 P CA -0.056 63.109 63.100 0.109 0.000 0.795 3 P CB 0.760 32.558 31.700 0.164 0.000 1.006 4 A N 1.484 124.348 122.820 0.074 0.000 1.929 4 A HA 0.104 4.425 4.320 0.002 0.000 0.216 4 A C 1.206 178.826 177.584 0.060 0.000 1.176 4 A CA 0.959 53.028 52.037 0.054 0.000 0.628 4 A CB -0.484 18.537 19.000 0.034 0.000 0.816 4 A HN 0.576 nan 8.150 nan 0.000 0.444 5 I N -2.098 118.512 120.570 0.066 0.000 2.686 5 I HA 0.366 4.538 4.170 0.002 0.000 0.295 5 I C -1.009 175.158 176.117 0.083 0.000 1.114 5 I CA -0.703 60.627 61.300 0.050 0.000 1.038 5 I CB 2.302 40.280 38.000 -0.038 0.000 1.238 5 I HN 0.245 nan 8.210 nan 0.000 0.420 6 H N 4.345 123.359 119.070 -0.094 0.000 2.689 6 H HA 0.659 5.215 4.556 0.002 0.000 0.346 6 H C -1.619 173.485 175.328 -0.373 0.000 1.037 6 H CA -0.477 55.370 56.048 -0.335 0.000 1.234 6 H CB 1.689 31.030 29.762 -0.701 0.000 1.572 6 H HN 0.229 nan 8.280 nan 0.000 0.524 7 V N 6.211 125.687 119.914 -0.730 0.000 2.398 7 V HA 0.309 4.430 4.120 0.002 0.000 0.286 7 V C -0.543 175.190 176.094 -0.602 0.000 1.026 7 V CA -0.588 61.443 62.300 -0.448 0.000 0.868 7 V CB 0.686 32.390 31.823 -0.199 0.000 0.982 7 V HN 0.587 nan 8.190 nan 0.000 0.443 8 F N 2.609 122.452 119.950 -0.179 0.000 2.404 8 F HA 0.727 5.255 4.527 0.002 0.000 0.354 8 F C 0.876 176.822 175.800 0.243 0.000 1.122 8 F CA -0.375 57.625 58.000 -0.001 0.000 1.080 8 F CB 1.741 40.754 39.000 0.021 0.000 1.131 8 F HN 0.576 nan 8.300 nan 0.000 0.471 9 G N 1.352 110.426 108.800 0.458 0.000 2.452 9 G HA2 0.712 4.673 3.960 0.002 0.000 0.324 9 G HA3 0.712 4.673 3.960 0.002 0.000 0.324 9 G C -1.663 173.424 174.900 0.312 0.000 1.214 9 G CA -0.932 44.466 45.100 0.496 0.000 0.947 9 G HN 0.857 nan 8.290 nan 0.000 0.478 10 A N 2.719 125.695 122.820 0.260 0.000 2.343 10 A HA 0.750 5.071 4.320 0.002 0.000 0.308 10 A C 0.406 178.085 177.584 0.159 0.000 1.092 10 A CA -0.846 51.195 52.037 0.007 0.000 0.751 10 A CB 0.999 19.677 19.000 -0.538 0.000 1.203 10 A HN 1.005 nan 8.150 nan 0.000 0.452 11 R N 2.326 122.945 120.500 0.198 0.000 2.652 11 R HA 0.426 4.767 4.340 0.002 0.000 0.271 11 R C -0.229 176.201 176.300 0.218 0.000 1.129 11 R CA -0.449 55.763 56.100 0.187 0.000 1.200 11 R CB 0.522 30.884 30.300 0.102 0.000 1.146 11 R HN 0.718 nan 8.270 nan 0.000 0.581 12 E N 1.112 121.422 120.200 0.184 0.000 2.314 12 E HA 0.133 4.485 4.350 0.002 0.000 0.262 12 E C -0.667 176.002 176.600 0.116 0.000 1.093 12 E CA -0.683 55.847 56.400 0.216 0.000 0.908 12 E CB 0.557 30.422 29.700 0.274 0.000 1.091 12 E HN 0.578 nan 8.360 nan 0.000 0.425 13 T N 1.545 116.180 114.554 0.136 0.000 2.946 13 T HA 0.017 4.368 4.350 0.002 0.000 0.312 13 T C 0.847 175.565 174.700 0.031 0.000 1.066 13 T CA 1.499 63.641 62.100 0.070 0.000 1.138 13 T CB -0.078 68.877 68.868 0.145 0.000 1.014 13 T HN 0.822 nan 8.240 nan 0.000 0.544 14 T N -1.717 112.828 114.554 -0.014 0.000 7.679 14 T HA -0.220 4.131 4.350 0.002 0.000 0.300 14 T C 0.240 174.927 174.700 -0.023 0.000 2.098 14 T CA 0.882 62.972 62.100 -0.017 0.000 3.313 14 T CB -2.292 66.579 68.868 0.005 0.000 1.898 14 T HN 0.510 nan 8.240 nan 0.000 1.144 15 V N 2.249 122.148 119.914 -0.024 0.000 2.583 15 V HA 0.574 4.695 4.120 0.002 0.000 0.287 15 V C 1.138 177.205 176.094 -0.045 0.000 1.051 15 V CA 0.139 62.426 62.300 -0.022 0.000 1.010 15 V CB 1.533 33.352 31.823 -0.006 0.000 0.988 15 V HN 0.687 nan 8.190 nan 0.000 0.478 16 S N 2.963 118.644 115.700 -0.031 0.000 2.568 16 S HA 0.059 4.530 4.470 0.002 0.000 0.282 16 S C 0.188 174.764 174.600 -0.039 0.000 1.338 16 S CA -0.368 57.810 58.200 -0.037 0.000 1.045 16 S CB 0.497 63.685 63.200 -0.019 0.000 0.873 16 S HN 0.802 nan 8.310 nan 0.000 0.516 17 Q N 1.876 121.646 119.800 -0.052 0.000 2.687 17 Q HA 0.353 4.694 4.340 0.002 0.000 0.341 17 Q C 0.312 176.292 176.000 -0.033 0.000 1.074 17 Q CA 1.654 57.427 55.803 -0.051 0.000 1.115 17 Q CB -0.591 28.121 28.738 -0.044 0.000 0.996 17 Q HN 0.889 nan 8.270 nan 0.000 0.397 18 G N 2.509 111.278 108.800 -0.051 0.000 2.404 18 G HA2 -0.025 3.937 3.960 0.002 0.000 0.253 18 G HA3 -0.025 3.937 3.960 0.002 0.000 0.253 18 G C -0.855 173.982 174.900 -0.105 0.000 1.253 18 G CA -0.196 44.867 45.100 -0.062 0.000 0.917 18 G HN 0.455 nan 8.290 nan 0.000 0.480 19 Y N 1.248 121.574 120.300 0.044 0.000 2.448 19 Y HA 0.358 4.910 4.550 0.003 0.000 0.289 19 Y C 2.343 178.272 175.900 0.048 0.000 1.114 19 Y CA 1.679 59.815 58.100 0.060 0.000 1.235 19 Y CB -0.083 38.405 38.460 0.046 0.000 1.045 19 Y HN 1.483 nan 8.280 nan 0.000 0.554 20 G N 0.190 109.085 108.800 0.158 0.000 2.556 20 G HA2 -0.359 3.603 3.960 0.002 0.000 0.283 20 G HA3 -0.359 3.603 3.960 0.002 0.000 0.283 20 G C 1.160 176.054 174.900 -0.011 0.000 1.177 20 G CA 0.459 45.589 45.100 0.051 0.000 0.978 20 G HN 0.234 nan 8.290 nan 0.000 0.554 21 S N 0.983 116.582 115.700 -0.168 0.000 2.603 21 S HA 0.186 4.657 4.470 0.002 0.000 0.220 21 S C 2.333 176.852 174.600 -0.135 0.000 0.967 21 S CA 1.354 59.325 58.200 -0.382 0.000 0.920 21 S CB -0.029 62.482 63.200 -1.149 0.000 0.773 21 S HN 1.494 nan 8.310 nan 0.000 0.529 22 S N 1.470 117.240 115.700 0.116 0.000 2.522 22 S HA 0.194 4.665 4.470 0.002 0.000 0.227 22 S C 1.903 176.608 174.600 0.176 0.000 0.986 22 S CA 0.439 58.803 58.200 0.273 0.000 0.929 22 S CB -0.252 63.166 63.200 0.364 0.000 0.769 22 S HN 0.452 nan 8.310 nan 0.000 0.529 23 A N 2.125 125.003 122.820 0.097 0.000 1.940 23 A HA -0.064 4.257 4.320 0.002 0.000 0.219 23 A C 2.339 179.901 177.584 -0.037 0.000 1.176 23 A CA 2.113 54.130 52.037 -0.032 0.000 0.631 23 A CB -1.709 17.264 19.000 -0.045 0.000 0.814 23 A HN 0.551 nan 8.150 nan 0.000 0.446 24 T N -0.369 114.191 114.554 0.009 0.000 2.652 24 T HA -0.151 4.200 4.350 0.002 0.000 0.267 24 T C 1.856 176.573 174.700 0.029 0.000 1.039 24 T CA 1.867 63.976 62.100 0.016 0.000 1.153 24 T CB -0.464 68.428 68.868 0.041 0.000 0.863 24 T HN 0.182 nan 8.240 nan 0.000 0.428 25 V N 0.941 120.897 119.914 0.071 0.000 2.453 25 V HA -0.082 4.040 4.120 0.002 0.000 0.247 25 V C 2.639 178.761 176.094 0.045 0.000 1.048 25 V CA 0.911 63.256 62.300 0.076 0.000 1.049 25 V CB -0.564 31.334 31.823 0.124 0.000 0.672 25 V HN 0.292 nan 8.190 nan 0.000 0.457 26 V N 0.886 120.814 119.914 0.023 0.000 2.332 26 V HA -0.247 3.874 4.120 0.002 0.000 0.248 26 V C 2.324 178.369 176.094 -0.082 0.000 1.055 26 V CA 2.154 64.429 62.300 -0.041 0.000 1.038 26 V CB -0.758 30.990 31.823 -0.126 0.000 0.651 26 V HN 0.584 nan 8.190 nan 0.000 0.450 27 N N -0.088 118.556 118.700 -0.093 0.000 2.244 27 N HA -0.035 4.706 4.740 0.002 0.000 0.183 27 N C 1.773 177.258 175.510 -0.041 0.000 1.016 27 N CA 1.058 54.056 53.050 -0.085 0.000 0.866 27 N CB -0.263 38.171 38.487 -0.088 0.000 0.980 27 N HN 0.398 nan 8.380 nan 0.000 0.430 28 L N 0.321 121.534 121.223 -0.016 0.000 2.093 28 L HA -0.099 4.242 4.340 0.002 0.000 0.208 28 L C 2.126 179.004 176.870 0.013 0.000 1.085 28 L CA 0.727 55.566 54.840 -0.001 0.000 0.755 28 L CB -0.275 41.796 42.059 0.020 0.000 0.904 28 L HN -0.035 nan 8.230 nan 0.000 0.435 29 V N -0.065 119.876 119.914 0.044 0.000 2.323 29 V HA -0.258 3.863 4.120 0.002 0.000 0.244 29 V C 2.295 178.453 176.094 0.107 0.000 1.041 29 V CA 1.577 63.950 62.300 0.123 0.000 1.025 29 V CB -0.270 31.611 31.823 0.097 0.000 0.656 29 V HN 0.287 nan 8.190 nan 0.000 0.451 30 I N -0.063 120.522 120.570 0.025 0.000 2.127 30 I HA -0.287 3.884 4.170 0.002 0.000 0.241 30 I C 2.747 178.863 176.117 -0.001 0.000 1.075 30 I CA 1.797 63.100 61.300 0.006 0.000 1.334 30 I CB -0.511 37.465 38.000 -0.041 0.000 1.040 30 I HN 0.341 nan 8.210 nan 0.000 0.405 31 Q N 1.220 121.005 119.800 -0.026 0.000 2.124 31 Q HA -0.186 4.155 4.340 0.002 0.000 0.202 31 Q C 2.141 178.096 176.000 -0.076 0.000 0.977 31 Q CA 2.065 57.843 55.803 -0.042 0.000 0.850 31 Q CB -0.049 28.663 28.738 -0.043 0.000 0.901 31 Q HN 0.556 nan 8.270 nan 0.000 0.429 32 A N -0.166 122.578 122.820 -0.126 0.000 2.072 32 A HA -0.014 4.307 4.320 0.002 0.000 0.216 32 A C 0.244 177.531 177.584 -0.495 0.000 1.156 32 A CA 0.333 52.184 52.037 -0.309 0.000 0.701 32 A CB -0.020 18.744 19.000 -0.394 0.000 0.816 32 A HN 0.329 nan 8.150 nan 0.000 0.458 33 H N -0.376 118.688 119.070 -0.011 0.000 2.800 33 H HA 0.325 4.882 4.556 0.002 0.000 0.322 33 H C -2.966 172.359 175.328 -0.005 0.000 0.979 33 H CA -2.239 53.804 56.048 -0.008 0.000 1.277 33 H CB 0.994 30.750 29.762 -0.009 0.000 1.484 33 H HN 0.083 nan 8.280 nan 0.000 0.512 34 P HA 0.099 nan 4.420 nan 0.000 0.268 34 P C 0.919 178.259 177.300 0.067 0.000 1.205 34 P CA 0.715 63.850 63.100 0.058 0.000 0.771 34 P CB 0.720 32.443 31.700 0.039 0.000 0.858 35 G N 1.093 109.924 108.800 0.052 0.000 2.132 35 G HA2 -0.173 3.788 3.960 0.002 0.000 0.228 35 G HA3 -0.173 3.788 3.960 0.002 0.000 0.228 35 G C 0.030 174.966 174.900 0.060 0.000 1.000 35 G CA -0.247 44.884 45.100 0.052 0.000 0.693 35 G HN 0.580 nan 8.290 nan 0.000 0.515 36 T N 1.376 115.964 114.554 0.057 0.000 2.771 36 T HA 0.688 5.039 4.350 0.002 0.000 0.281 36 T C 0.496 175.216 174.700 0.032 0.000 0.982 36 T CA 0.426 62.553 62.100 0.045 0.000 0.978 36 T CB 1.783 70.678 68.868 0.046 0.000 0.930 36 T HN 0.863 nan 8.240 nan 0.000 0.447 37 T N -0.305 114.277 114.554 0.047 0.000 2.926 37 T HA 0.887 5.238 4.350 0.002 0.000 0.289 37 T C -0.298 174.321 174.700 -0.135 0.000 1.054 37 T CA -0.865 61.266 62.100 0.051 0.000 1.015 37 T CB 1.824 70.799 68.868 0.177 0.000 1.167 37 T HN 0.646 nan 8.240 nan 0.000 0.526 38 S N -0.633 114.958 115.700 -0.182 0.000 2.625 38 S HA 0.794 5.265 4.470 0.002 0.000 0.271 38 S C -1.654 172.842 174.600 -0.172 0.000 1.161 38 S CA -0.959 56.984 58.200 -0.427 0.000 0.820 38 S CB 2.003 65.095 63.200 -0.179 0.000 1.137 38 S HN 1.262 nan 8.310 nan 0.000 0.470 39 E N -0.006 120.086 120.200 -0.181 0.000 2.372 39 E HA 0.673 5.024 4.350 0.002 0.000 0.279 39 E C -1.139 175.381 176.600 -0.133 0.000 0.946 39 E CA -1.481 54.898 56.400 -0.035 0.000 0.769 39 E CB 1.578 31.273 29.700 -0.010 0.000 1.230 39 E HN 0.958 nan 8.360 nan 0.000 0.442 40 A N 3.200 125.777 122.820 -0.405 0.000 2.306 40 A HA 0.513 4.835 4.320 0.002 0.000 0.314 40 A C -0.061 177.447 177.584 -0.125 0.000 1.164 40 A CA -0.835 50.881 52.037 -0.535 0.000 0.822 40 A CB 0.467 18.931 19.000 -0.894 0.000 1.130 40 A HN 0.555 nan 8.150 nan 0.000 0.496 41 I N 2.719 123.278 120.570 -0.018 0.000 2.533 41 I HA 0.064 4.235 4.170 0.002 0.000 0.284 41 I C 0.098 176.268 176.117 0.088 0.000 1.109 41 I CA 0.145 61.468 61.300 0.038 0.000 1.412 41 I CB 0.807 38.749 38.000 -0.097 0.000 1.396 41 I HN 0.257 nan 8.210 nan 0.000 0.543 42 V N 9.665 129.632 119.914 0.090 0.000 2.372 42 V HA 0.223 4.344 4.120 0.002 0.000 0.261 42 V C -0.248 175.955 176.094 0.181 0.000 1.055 42 V CA -0.223 62.138 62.300 0.102 0.000 0.930 42 V CB -0.255 31.601 31.823 0.056 0.000 1.031 42 V HN 0.687 nan 8.190 nan 0.000 0.479 43 Y N 3.892 124.152 120.300 -0.066 0.000 2.670 43 Y HA 0.605 5.155 4.550 0.001 0.000 0.334 43 Y C -2.795 173.063 175.900 -0.070 0.000 1.185 43 Y CA -2.636 55.420 58.100 -0.072 0.000 1.053 43 Y CB 0.905 39.304 38.460 -0.102 0.000 1.298 43 Y HN 0.236 nan 8.280 nan 0.000 0.459 44 P HA -0.028 nan 4.420 nan 0.000 0.215 44 P C 0.407 177.349 177.300 -0.597 0.000 1.153 44 P CA 3.267 66.158 63.100 -0.349 0.000 0.853 44 P CB -0.259 31.331 31.700 -0.184 0.000 0.788 45 A N -2.632 119.509 122.820 -1.131 0.000 2.560 45 A HA -0.223 4.098 4.320 0.002 0.000 0.299 45 A C 0.367 177.748 177.584 -0.338 0.000 1.484 45 A CA 0.808 52.312 52.037 -0.889 0.000 0.749 45 A CB -2.337 16.167 19.000 -0.825 0.000 1.072 45 A HN 0.435 nan 8.150 nan 0.000 0.426 46 c N -1.460 116.999 118.600 -0.235 0.000 2.848 46 c HA 0.846 5.418 4.570 0.002 0.000 0.317 46 c C 1.192 175.294 174.090 0.020 0.000 1.260 46 c CA 0.421 56.695 56.329 -0.091 0.000 1.656 46 c CB 1.925 44.380 42.510 -0.093 0.000 2.174 46 c HN 1.625 nan 8.230 nan 0.000 0.479 47 G N 0.414 109.260 108.800 0.076 0.000 4.867 47 G HA2 0.485 4.447 3.960 0.002 0.000 0.258 47 G HA3 0.485 4.447 3.960 0.002 0.000 0.258 47 G C 0.733 175.671 174.900 0.064 0.000 0.999 47 G CA 0.363 45.562 45.100 0.164 0.000 0.797 47 G HN 2.042 nan 8.290 nan 0.000 0.505 48 G N -0.345 108.475 108.800 0.032 0.000 2.195 48 G HA2 -0.238 3.723 3.960 0.002 0.000 0.224 48 G HA3 -0.238 3.723 3.960 0.002 0.000 0.224 48 G C 0.317 175.216 174.900 -0.001 0.000 0.990 48 G CA -0.074 45.033 45.100 0.011 0.000 0.639 48 G HN 0.597 nan 8.290 nan 0.000 0.514 49 Q N 0.268 120.067 119.800 -0.003 0.000 2.332 49 Q HA 0.714 5.055 4.340 0.002 0.000 0.263 49 Q C 1.493 177.485 176.000 -0.013 0.000 0.979 49 Q CA 0.681 56.479 55.803 -0.008 0.000 0.885 49 Q CB 1.304 30.037 28.738 -0.008 0.000 1.218 49 Q HN 0.654 nan 8.270 nan 0.000 0.405 50 A N 1.875 124.688 122.820 -0.011 0.000 1.972 50 A HA -0.208 4.113 4.320 0.002 0.000 0.219 50 A C 1.958 179.533 177.584 -0.015 0.000 1.169 50 A CA 1.712 53.741 52.037 -0.012 0.000 0.635 50 A CB -0.778 18.217 19.000 -0.009 0.000 0.810 50 A HN 0.832 nan 8.150 nan 0.000 0.446 51 S N -0.147 115.543 115.700 -0.015 0.000 2.383 51 S HA -0.214 4.258 4.470 0.002 0.000 0.229 51 S C 1.540 176.124 174.600 -0.027 0.000 1.030 51 S CA 1.346 59.535 58.200 -0.018 0.000 1.002 51 S CB -1.538 61.653 63.200 -0.014 0.000 0.829 51 S HN 1.073 nan 8.310 nan 0.000 0.467 52 c N 0.252 118.831 118.600 -0.035 0.000 2.492 52 c HA 0.867 5.438 4.570 0.002 0.000 0.317 52 c C 1.747 175.806 174.090 -0.051 0.000 1.347 52 c CA -0.816 55.481 56.329 -0.053 0.000 1.759 52 c CB -1.023 41.442 42.510 -0.075 0.000 2.127 52 c HN 0.915 nan 8.230 nan 0.000 0.579 53 G N 0.312 109.091 108.800 -0.035 0.000 2.175 53 G HA2 0.204 4.166 3.960 0.002 0.000 0.244 53 G HA3 0.204 4.166 3.960 0.002 0.000 0.244 53 G C 1.057 175.943 174.900 -0.023 0.000 0.982 53 G CA 0.461 45.544 45.100 -0.029 0.000 0.641 53 G HN 2.049 nan 8.290 nan 0.000 0.527 54 G N -0.903 107.885 108.800 -0.021 0.000 2.162 54 G HA2 -0.223 3.738 3.960 0.002 0.000 0.260 54 G HA3 -0.223 3.738 3.960 0.002 0.000 0.260 54 G C 0.383 175.276 174.900 -0.013 0.000 0.976 54 G CA 0.430 45.522 45.100 -0.014 0.000 0.655 54 G HN 1.249 nan 8.290 nan 0.000 0.533 55 I N 2.365 122.922 120.570 -0.021 0.000 2.533 55 I HA 0.254 4.425 4.170 0.002 0.000 0.284 55 I C 1.565 177.679 176.117 -0.006 0.000 1.109 55 I CA 0.057 61.345 61.300 -0.020 0.000 1.412 55 I CB 0.517 38.493 38.000 -0.039 0.000 1.396 55 I HN 0.470 nan 8.210 nan 0.000 0.543 56 S N 6.024 121.730 115.700 0.010 0.000 2.589 56 S HA -0.008 4.464 4.470 0.002 0.000 0.265 56 S C 1.077 175.716 174.600 0.065 0.000 1.342 56 S CA -0.118 58.107 58.200 0.042 0.000 1.005 56 S CB 0.583 63.808 63.200 0.041 0.000 0.909 56 S HN 0.574 nan 8.310 nan 0.000 0.555 57 Y N 1.835 122.127 120.300 -0.013 0.000 2.224 57 Y HA -0.041 4.510 4.550 0.001 0.000 0.289 57 Y C 2.542 178.461 175.900 0.032 0.000 1.146 57 Y CA 1.902 60.007 58.100 0.008 0.000 1.182 57 Y CB -0.960 37.498 38.460 -0.002 0.000 0.983 57 Y HN 0.862 nan 8.280 nan 0.000 0.524 58 A N 0.284 123.191 122.820 0.146 0.000 1.877 58 A HA -0.204 4.117 4.320 0.002 0.000 0.216 58 A C 2.034 179.621 177.584 0.005 0.000 1.186 58 A CA 1.892 53.977 52.037 0.080 0.000 0.620 58 A CB -0.698 18.353 19.000 0.086 0.000 0.822 58 A HN 0.531 nan 8.150 nan 0.000 0.443 59 N N -0.279 118.422 118.700 0.003 0.000 2.331 59 N HA -0.079 4.662 4.740 0.002 0.000 0.180 59 N C 1.920 177.414 175.510 -0.026 0.000 1.019 59 N CA 1.314 54.359 53.050 -0.009 0.000 0.881 59 N CB -0.297 38.188 38.487 -0.002 0.000 0.972 59 N HN 0.465 nan 8.380 nan 0.000 0.435 60 S N -0.018 115.646 115.700 -0.060 0.000 2.387 60 S HA 0.007 4.478 4.470 0.002 0.000 0.226 60 S C 1.949 176.534 174.600 -0.025 0.000 1.026 60 S CA 0.566 58.727 58.200 -0.064 0.000 0.972 60 S CB -0.049 63.054 63.200 -0.162 0.000 0.814 60 S HN 0.026 nan 8.310 nan 0.000 0.477 61 V N 1.250 121.073 119.914 -0.151 0.000 2.453 61 V HA -0.045 4.076 4.120 0.002 0.000 0.247 61 V C 2.407 178.447 176.094 -0.090 0.000 1.048 61 V CA 1.351 63.557 62.300 -0.156 0.000 1.049 61 V CB -0.433 31.270 31.823 -0.199 0.000 0.672 61 V HN 0.377 nan 8.190 nan 0.000 0.457 62 V N 1.069 120.951 119.914 -0.052 0.000 2.295 62 V HA -0.261 3.860 4.120 0.002 0.000 0.246 62 V C 2.451 178.527 176.094 -0.030 0.000 1.049 62 V CA 2.382 64.662 62.300 -0.034 0.000 1.024 62 V CB -0.810 31.004 31.823 -0.015 0.000 0.648 62 V HN 0.688 nan 8.190 nan 0.000 0.447 63 N N 1.131 119.825 118.700 -0.010 0.000 2.039 63 N HA -0.142 4.599 4.740 0.002 0.000 0.193 63 N C 1.998 177.500 175.510 -0.013 0.000 1.044 63 N CA 2.179 55.235 53.050 0.010 0.000 0.847 63 N CB -0.610 37.903 38.487 0.044 0.000 1.030 63 N HN 0.414 nan 8.380 nan 0.000 0.422 64 G N -0.178 108.615 108.800 -0.011 0.000 2.469 64 G HA2 -0.256 3.706 3.960 0.002 0.000 0.219 64 G HA3 -0.256 3.706 3.960 0.002 0.000 0.219 64 G C 1.540 176.250 174.900 -0.317 0.000 1.150 64 G CA 1.659 46.589 45.100 -0.285 0.000 0.763 64 G HN 0.443 nan 8.290 nan 0.000 0.561 65 T N 1.394 115.823 114.554 -0.208 0.000 2.708 65 T HA -0.134 4.217 4.350 0.002 0.000 0.266 65 T C 2.362 177.001 174.700 -0.100 0.000 1.037 65 T CA 1.385 63.391 62.100 -0.157 0.000 1.146 65 T CB -0.247 68.558 68.868 -0.105 0.000 0.865 65 T HN 0.255 nan 8.240 nan 0.000 0.435 66 N N 1.447 120.104 118.700 -0.071 0.000 2.216 66 N HA 0.069 4.810 4.740 0.002 0.000 0.183 66 N C 2.070 177.560 175.510 -0.034 0.000 1.017 66 N CA 1.133 54.160 53.050 -0.039 0.000 0.861 66 N CB -0.569 37.906 38.487 -0.021 0.000 0.986 66 N HN 0.416 nan 8.380 nan 0.000 0.428 67 A N 0.822 123.611 122.820 -0.051 0.000 1.969 67 A HA 0.108 4.430 4.320 0.002 0.000 0.218 67 A C 2.313 179.875 177.584 -0.037 0.000 1.169 67 A CA 1.680 53.699 52.037 -0.031 0.000 0.635 67 A CB -0.590 18.394 19.000 -0.026 0.000 0.810 67 A HN 0.307 nan 8.150 nan 0.000 0.445 68 A N -0.092 122.672 122.820 -0.093 0.000 1.872 68 A HA 0.253 4.575 4.320 0.002 0.000 0.214 68 A C 2.514 180.094 177.584 -0.006 0.000 1.187 68 A CA 1.813 53.831 52.037 -0.033 0.000 0.614 68 A CB -1.054 17.899 19.000 -0.078 0.000 0.826 68 A HN 0.982 nan 8.150 nan 0.000 0.442 69 A N 0.006 122.813 122.820 -0.021 0.000 1.883 69 A HA 0.125 4.446 4.320 0.002 0.000 0.217 69 A C 2.513 180.089 177.584 -0.013 0.000 1.186 69 A CA 2.272 54.295 52.037 -0.024 0.000 0.624 69 A CB -1.066 17.924 19.000 -0.018 0.000 0.822 69 A HN 1.045 nan 8.150 nan 0.000 0.444 70 A N -0.195 122.629 122.820 0.006 0.000 1.877 70 A HA 0.166 4.487 4.320 0.002 0.000 0.216 70 A C 2.535 180.160 177.584 0.068 0.000 1.186 70 A CA 2.165 54.223 52.037 0.034 0.000 0.620 70 A CB -1.101 17.921 19.000 0.036 0.000 0.822 70 A HN 1.093 nan 8.150 nan 0.000 0.443 71 A N -0.032 122.835 122.820 0.078 0.000 1.883 71 A HA -0.119 4.202 4.320 0.002 0.000 0.217 71 A C 2.140 179.821 177.584 0.162 0.000 1.186 71 A CA 1.666 53.807 52.037 0.173 0.000 0.624 71 A CB -0.637 18.494 19.000 0.219 0.000 0.822 71 A HN 0.513 nan 8.150 nan 0.000 0.444 72 I N -0.207 120.284 120.570 -0.132 0.000 2.202 72 I HA -0.232 3.940 4.170 0.002 0.000 0.242 72 I C 2.191 178.338 176.117 0.050 0.000 1.091 72 I CA 1.160 62.278 61.300 -0.303 0.000 1.368 72 I CB -0.494 37.231 38.000 -0.457 0.000 1.058 72 I HN 0.281 nan 8.210 nan 0.000 0.410 73 N N 1.186 119.913 118.700 0.045 0.000 2.084 73 N HA -0.160 4.581 4.740 0.002 0.000 0.190 73 N C 1.609 177.211 175.510 0.152 0.000 1.030 73 N CA 1.355 54.461 53.050 0.094 0.000 0.849 73 N CB -0.621 37.896 38.487 0.051 0.000 1.012 73 N HN 0.321 nan 8.380 nan 0.000 0.423 74 N N 0.476 119.265 118.700 0.147 0.000 2.142 74 N HA -0.103 4.638 4.740 0.002 0.000 0.186 74 N C 1.597 177.201 175.510 0.157 0.000 1.023 74 N CA 0.477 53.608 53.050 0.135 0.000 0.852 74 N CB -0.656 37.909 38.487 0.131 0.000 0.998 74 N HN 0.223 nan 8.380 nan 0.000 0.424 75 F N 1.445 121.495 119.950 0.166 0.000 2.186 75 F HA -0.152 4.376 4.527 0.001 0.000 0.299 75 F C 2.560 178.442 175.800 0.137 0.000 1.090 75 F CA 1.414 59.515 58.000 0.169 0.000 1.307 75 F CB -0.297 38.919 39.000 0.359 0.000 1.019 75 F HN 0.241 nan 8.300 nan 0.000 0.489 76 H N 0.128 119.312 119.070 0.191 0.000 2.387 76 H HA -0.143 4.414 4.556 0.002 0.000 0.299 76 H C 1.666 176.963 175.328 -0.052 0.000 1.090 76 H CA 1.626 57.721 56.048 0.079 0.000 1.332 76 H CB -0.154 29.673 29.762 0.109 0.000 1.386 76 H HN 0.251 nan 8.280 nan 0.000 0.516 77 N N 0.258 118.897 118.700 -0.102 0.000 2.188 77 N HA -0.101 4.640 4.740 0.002 0.000 0.184 77 N C 2.066 177.439 175.510 -0.228 0.000 1.018 77 N CA 1.081 54.038 53.050 -0.155 0.000 0.858 77 N CB -0.206 38.257 38.487 -0.040 0.000 0.989 77 N HN 0.245 nan 8.380 nan 0.000 0.426 78 S N -0.458 115.079 115.700 -0.271 0.000 2.387 78 S HA 0.028 4.499 4.470 0.002 0.000 0.226 78 S C 0.879 175.235 174.600 -0.408 0.000 1.026 78 S CA 0.453 58.461 58.200 -0.321 0.000 0.972 78 S CB 0.324 63.302 63.200 -0.369 0.000 0.814 78 S HN 0.337 nan 8.310 nan 0.000 0.477 79 c N 2.558 120.823 118.600 -0.557 0.000 3.328 79 c HA 0.336 4.907 4.570 0.002 0.000 0.230 79 c C -1.558 172.323 174.090 -0.348 0.000 1.232 79 c CA -1.448 54.605 56.329 -0.459 0.000 1.431 79 c CB 0.851 42.981 42.510 -0.632 0.000 1.818 79 c HN 0.398 nan 8.230 nan 0.000 0.484 80 P HA -0.093 nan 4.420 nan 0.000 0.225 80 P C 0.538 177.774 177.300 -0.107 0.000 1.148 80 P CA 1.548 64.346 63.100 -0.502 0.000 0.779 80 P CB 0.408 31.868 31.700 -0.401 0.000 0.780 81 D N -0.874 119.492 120.400 -0.057 0.000 2.349 81 D HA 0.042 4.683 4.640 0.002 0.000 0.214 81 D C 0.331 176.666 176.300 0.058 0.000 1.063 81 D CA 0.446 54.455 54.000 0.014 0.000 0.847 81 D CB 0.031 40.826 40.800 -0.009 0.000 0.933 81 D HN 0.132 nan 8.370 nan 0.000 0.513 82 T N 1.735 116.347 114.554 0.096 0.000 2.884 82 T HA 0.145 4.496 4.350 0.002 0.000 0.298 82 T C 0.529 175.347 174.700 0.197 0.000 0.998 82 T CA -0.286 61.914 62.100 0.166 0.000 1.124 82 T CB 1.476 70.521 68.868 0.295 0.000 0.931 82 T HN -0.037 nan 8.240 nan 0.000 0.531 83 Q N 2.479 122.357 119.800 0.129 0.000 2.304 83 Q HA 0.380 4.721 4.340 0.002 0.000 0.260 83 Q C -0.472 175.603 176.000 0.125 0.000 0.965 83 Q CA -0.176 55.680 55.803 0.088 0.000 0.898 83 Q CB 0.743 29.485 28.738 0.006 0.000 1.196 83 Q HN 0.517 nan 8.270 nan 0.000 0.402 84 L N 2.147 123.452 121.223 0.137 0.000 2.331 84 L HA 0.684 5.025 4.340 0.002 0.000 0.275 84 L C -0.479 176.434 176.870 0.072 0.000 1.022 84 L CA -1.048 53.905 54.840 0.188 0.000 0.812 84 L CB 1.531 43.772 42.059 0.303 0.000 1.257 84 L HN 0.297 nan 8.230 nan 0.000 0.435 85 V N 3.579 123.538 119.914 0.076 0.000 2.686 85 V HA 0.451 4.572 4.120 0.002 0.000 0.306 85 V C -0.316 175.784 176.094 0.009 0.000 1.065 85 V CA -0.438 61.861 62.300 -0.001 0.000 0.894 85 V CB 2.281 34.086 31.823 -0.029 0.000 1.004 85 V HN 0.510 nan 8.190 nan 0.000 0.424 86 L N 4.668 125.822 121.223 -0.115 0.000 2.325 86 L HA 0.797 5.138 4.340 0.002 0.000 0.278 86 L C -0.827 176.015 176.870 -0.046 0.000 1.023 86 L CA -0.934 53.718 54.840 -0.313 0.000 0.811 86 L CB 2.010 43.578 42.059 -0.819 0.000 1.249 86 L HN 0.356 nan 8.230 nan 0.000 0.431 87 V N 1.708 121.741 119.914 0.198 0.000 2.439 87 V HA 0.507 4.628 4.120 0.002 0.000 0.277 87 V C 0.251 176.717 176.094 0.620 0.000 1.008 87 V CA -0.456 62.070 62.300 0.376 0.000 0.846 87 V CB 1.470 33.465 31.823 0.287 0.000 1.031 87 V HN 0.901 nan 8.190 nan 0.000 0.441 88 G N 2.422 111.643 108.800 0.700 0.000 2.379 88 G HA2 0.584 4.545 3.960 0.002 0.000 0.327 88 G HA3 0.584 4.545 3.960 0.002 0.000 0.327 88 G C -1.795 173.319 174.900 0.356 0.000 1.145 88 G CA -0.540 44.865 45.100 0.508 0.000 0.905 88 G HN 0.468 nan 8.290 nan 0.000 0.466 89 Y N 2.569 122.977 120.300 0.181 0.000 2.328 89 Y HA 0.471 5.022 4.550 0.001 0.000 0.336 89 Y C 0.996 176.974 175.900 0.129 0.000 0.960 89 Y CA 0.591 58.785 58.100 0.157 0.000 1.134 89 Y CB 1.758 40.307 38.460 0.148 0.000 1.166 89 Y HN 0.986 nan 8.280 nan 0.000 0.464 90 S N 2.298 118.037 115.700 0.065 0.000 4.151 90 S HA -0.443 4.028 4.470 0.002 0.000 0.603 90 S C 1.745 176.455 174.600 0.183 0.000 1.878 90 S CA 2.091 60.431 58.200 0.232 0.000 4.246 90 S CB -1.417 62.060 63.200 0.461 0.000 0.211 90 S HN 0.948 nan 8.310 nan 0.000 0.469 91 Q N 1.048 120.996 119.800 0.247 0.000 2.170 91 Q HA -0.040 4.301 4.340 0.002 0.000 0.203 91 Q C 2.151 178.169 176.000 0.029 0.000 0.976 91 Q CA 1.904 57.814 55.803 0.179 0.000 0.858 91 Q CB -1.017 27.841 28.738 0.200 0.000 0.907 91 Q HN 0.777 nan 8.270 nan 0.000 0.433 92 G N 0.142 108.983 108.800 0.070 0.000 2.422 92 G HA2 -0.229 3.732 3.960 0.002 0.000 0.218 92 G HA3 -0.229 3.732 3.960 0.002 0.000 0.218 92 G C 1.403 176.149 174.900 -0.256 0.000 1.146 92 G CA 0.754 45.773 45.100 -0.134 0.000 0.769 92 G HN 0.478 nan 8.290 nan 0.000 0.547 93 A N 0.115 122.875 122.820 -0.100 0.000 1.969 93 A HA -0.029 4.292 4.320 0.002 0.000 0.218 93 A C 2.237 179.525 177.584 -0.494 0.000 1.169 93 A CA 1.920 53.820 52.037 -0.228 0.000 0.635 93 A CB -0.394 18.535 19.000 -0.119 0.000 0.810 93 A HN 0.461 nan 8.150 nan 0.000 0.445 94 Q N 0.118 119.738 119.800 -0.300 0.000 2.079 94 Q HA -0.144 4.197 4.340 0.002 0.000 0.200 94 Q C 1.989 177.811 176.000 -0.298 0.000 0.974 94 Q CA 1.869 57.507 55.803 -0.276 0.000 0.840 94 Q CB -0.392 28.271 28.738 -0.125 0.000 0.898 94 Q HN 0.855 nan 8.270 nan 0.000 0.430 95 I N -2.680 117.677 120.570 -0.356 0.000 2.394 95 I HA -0.133 4.038 4.170 0.002 0.000 0.251 95 I C 1.358 177.321 176.117 -0.257 0.000 1.136 95 I CA 0.922 61.997 61.300 -0.375 0.000 1.425 95 I CB -0.405 37.235 38.000 -0.599 0.000 1.079 95 I HN 0.021 nan 8.210 nan 0.000 0.425 96 F N 1.913 121.691 119.950 -0.287 0.000 2.259 96 F HA -0.089 4.440 4.527 0.003 0.000 0.298 96 F C 2.321 177.994 175.800 -0.212 0.000 1.088 96 F CA 1.043 58.930 58.000 -0.188 0.000 1.358 96 F CB -0.921 38.065 39.000 -0.024 0.000 1.040 96 F HN 0.210 nan 8.300 nan 0.000 0.505 97 D N 0.241 120.435 120.400 -0.343 0.000 2.097 97 D HA -0.168 4.473 4.640 0.002 0.000 0.195 97 D C 1.791 178.060 176.300 -0.052 0.000 0.989 97 D CA 1.207 55.043 54.000 -0.273 0.000 0.827 97 D CB -0.170 40.364 40.800 -0.442 0.000 0.966 97 D HN 0.099 nan 8.370 nan 0.000 0.456 98 N N 0.476 119.120 118.700 -0.093 0.000 2.120 98 N HA -0.097 4.644 4.740 0.002 0.000 0.188 98 N C 1.725 177.235 175.510 -0.000 0.000 1.024 98 N CA 1.374 54.395 53.050 -0.048 0.000 0.852 98 N CB -0.509 37.930 38.487 -0.079 0.000 1.003 98 N HN 0.226 nan 8.380 nan 0.000 0.424 99 A N 0.608 123.434 122.820 0.009 0.000 1.897 99 A HA -0.022 4.300 4.320 0.002 0.000 0.215 99 A C 2.213 179.819 177.584 0.036 0.000 1.181 99 A CA 0.879 52.932 52.037 0.026 0.000 0.620 99 A CB -0.517 18.513 19.000 0.050 0.000 0.821 99 A HN 0.218 nan 8.150 nan 0.000 0.443 100 L N -1.015 120.250 121.223 0.069 0.000 2.102 100 L HA 0.002 4.344 4.340 0.002 0.000 0.202 100 L C 2.197 179.106 176.870 0.064 0.000 1.076 100 L CA 2.044 56.916 54.840 0.054 0.000 0.761 100 L CB -0.431 41.680 42.059 0.086 0.000 0.921 100 L HN 0.413 nan 8.230 nan 0.000 0.444 101 c N -0.268 118.404 118.600 0.121 0.000 2.590 101 c HA 0.575 5.146 4.570 0.002 0.000 0.272 101 c C 1.746 175.966 174.090 0.218 0.000 1.338 101 c CA 0.039 56.481 56.329 0.188 0.000 1.746 101 c CB -1.231 41.496 42.510 0.362 0.000 2.020 101 c HN 0.852 nan 8.230 nan 0.000 0.531 102 G N 0.496 109.384 108.800 0.147 0.000 2.531 102 G HA2 0.113 4.074 3.960 0.002 0.000 0.274 102 G HA3 0.113 4.074 3.960 0.002 0.000 0.274 102 G C 0.933 175.940 174.900 0.178 0.000 1.159 102 G CA 0.622 45.795 45.100 0.122 0.000 0.969 102 G HN 1.630 nan 8.290 nan 0.000 0.554 103 G N -0.656 108.273 108.800 0.214 0.000 2.196 103 G HA2 0.403 4.364 3.960 0.002 0.000 0.268 103 G HA3 0.403 4.364 3.960 0.002 0.000 0.268 103 G C 1.739 176.689 174.900 0.083 0.000 0.975 103 G CA 0.899 46.154 45.100 0.259 0.000 0.648 103 G HN 3.254 nan 8.290 nan 0.000 0.538 104 G N -1.018 107.804 108.800 0.037 0.000 2.814 104 G HA2 0.286 4.247 3.960 0.002 0.000 0.677 104 G HA3 0.286 4.247 3.960 0.002 0.000 0.677 104 G C -0.616 174.260 174.900 -0.040 0.000 1.429 104 G CA 0.543 45.644 45.100 0.002 0.000 0.868 104 G HN 1.459 nan 8.290 nan 0.000 0.553 105 D N 0.600 120.983 120.400 -0.028 0.000 2.714 105 D HA 0.370 5.012 4.640 0.002 0.000 0.264 105 D C -0.521 175.778 176.300 -0.002 0.000 1.231 105 D CA -0.725 53.255 54.000 -0.032 0.000 0.802 105 D CB 0.946 41.726 40.800 -0.033 0.000 1.319 105 D HN 0.137 nan 8.370 nan 0.000 0.528 106 P HA -0.136 nan 4.420 nan 0.000 0.217 106 P C 1.445 178.763 177.300 0.030 0.000 1.151 106 P CA 1.123 64.231 63.100 0.014 0.000 0.849 106 P CB 0.232 31.938 31.700 0.010 0.000 0.787 107 G N -0.087 108.738 108.800 0.042 0.000 2.471 107 G HA2 -0.160 3.801 3.960 0.002 0.000 0.219 107 G HA3 -0.160 3.801 3.960 0.002 0.000 0.219 107 G C 1.302 176.259 174.900 0.095 0.000 1.125 107 G CA 0.445 45.589 45.100 0.072 0.000 0.775 107 G HN 0.250 nan 8.290 nan 0.000 0.548 108 E N -0.414 119.838 120.200 0.086 0.000 2.538 108 E HA 0.233 4.584 4.350 0.002 0.000 0.207 108 E C 1.521 178.152 176.600 0.051 0.000 1.002 108 E CA 0.388 56.845 56.400 0.094 0.000 0.952 108 E CB 0.476 30.243 29.700 0.111 0.000 1.031 108 E HN 0.371 nan 8.360 nan 0.000 0.476 109 G N 1.649 110.471 108.800 0.037 0.000 2.157 109 G HA2 -0.258 3.703 3.960 0.002 0.000 0.239 109 G HA3 -0.258 3.703 3.960 0.002 0.000 0.239 109 G C 0.263 175.172 174.900 0.014 0.000 0.982 109 G CA -0.101 45.013 45.100 0.023 0.000 0.650 109 G HN 0.265 nan 8.290 nan 0.000 0.527 110 I N 2.374 122.950 120.570 0.010 0.000 2.297 110 I HA 0.293 4.465 4.170 0.002 0.000 0.291 110 I C 1.759 177.880 176.117 0.006 0.000 1.033 110 I CA 0.210 61.512 61.300 0.003 0.000 1.253 110 I CB 1.360 39.356 38.000 -0.007 0.000 1.396 110 I HN 0.240 nan 8.210 nan 0.000 0.476 111 T N 0.870 115.430 114.554 0.009 0.000 3.031 111 T HA 0.074 4.425 4.350 0.002 0.000 0.254 111 T C 0.836 175.545 174.700 0.016 0.000 1.060 111 T CA 0.004 62.111 62.100 0.012 0.000 1.135 111 T CB -0.284 68.592 68.868 0.013 0.000 0.896 111 T HN 0.402 nan 8.240 nan 0.000 0.472 112 N N 2.425 121.133 118.700 0.014 0.000 2.492 112 N HA 0.218 4.959 4.740 0.002 0.000 0.262 112 N C 1.255 176.781 175.510 0.026 0.000 1.202 112 N CA 0.590 53.651 53.050 0.018 0.000 0.926 112 N CB 1.213 39.708 38.487 0.013 0.000 1.078 112 N HN 0.461 nan 8.380 nan 0.000 0.454 113 T N -1.070 113.505 114.554 0.035 0.000 3.057 113 T HA 0.269 4.620 4.350 0.002 0.000 0.254 113 T C 0.756 175.489 174.700 0.055 0.000 1.094 113 T CA -0.413 61.720 62.100 0.056 0.000 1.088 113 T CB 0.084 68.992 68.868 0.067 0.000 0.934 113 T HN 0.451 nan 8.240 nan 0.000 0.497 114 A N 1.764 124.605 122.820 0.035 0.000 2.498 114 A HA 0.507 4.829 4.320 0.002 0.000 0.239 114 A C 0.378 177.978 177.584 0.027 0.000 1.068 114 A CA -0.442 51.611 52.037 0.027 0.000 0.766 114 A CB 0.027 19.037 19.000 0.016 0.000 1.003 114 A HN 0.350 nan 8.150 nan 0.000 0.497 115 V N 5.586 125.514 119.914 0.023 0.000 2.446 115 V HA 0.100 4.221 4.120 0.002 0.000 0.276 115 V C -0.805 175.291 176.094 0.004 0.000 1.030 115 V CA -0.335 61.976 62.300 0.018 0.000 1.033 115 V CB 0.884 32.713 31.823 0.009 0.000 0.993 115 V HN 0.945 nan 8.190 nan 0.000 0.477 116 P HA -0.035 nan 4.420 nan 0.000 0.226 116 P C 0.364 177.657 177.300 -0.012 0.000 1.153 116 P CA 0.551 63.649 63.100 -0.004 0.000 0.777 116 P CB 0.423 32.120 31.700 -0.006 0.000 0.794 117 L N 0.884 122.095 121.223 -0.021 0.000 2.397 117 L HA 0.161 4.502 4.340 0.002 0.000 0.271 117 L C 1.368 178.215 176.870 -0.038 0.000 1.148 117 L CA -0.545 54.271 54.840 -0.040 0.000 0.825 117 L CB 0.420 42.441 42.059 -0.064 0.000 1.117 117 L HN -0.019 nan 8.230 nan 0.000 0.456 118 T N -0.708 113.822 114.554 -0.040 0.000 2.813 118 T HA 0.244 4.595 4.350 0.002 0.000 0.297 118 T C 1.227 175.890 174.700 -0.063 0.000 1.036 118 T CA -0.157 61.924 62.100 -0.031 0.000 1.044 118 T CB 1.371 70.239 68.868 0.000 0.000 0.993 118 T HN 0.666 nan 8.240 nan 0.000 0.535 119 A N 1.665 124.460 122.820 -0.042 0.000 1.908 119 A HA 0.088 4.409 4.320 0.002 0.000 0.218 119 A C 2.482 180.014 177.584 -0.087 0.000 1.181 119 A CA 1.950 53.957 52.037 -0.050 0.000 0.627 119 A CB -1.693 17.294 19.000 -0.023 0.000 0.818 119 A HN 1.109 nan 8.150 nan 0.000 0.445 120 G N -0.832 107.915 108.800 -0.087 0.000 2.402 120 G HA2 0.065 4.026 3.960 0.002 0.000 0.216 120 G HA3 0.065 4.026 3.960 0.002 0.000 0.216 120 G C 1.738 176.234 174.900 -0.674 0.000 1.162 120 G CA 1.324 46.327 45.100 -0.162 0.000 0.777 120 G HN 0.795 nan 8.290 nan 0.000 0.539 121 A N 0.260 122.696 122.820 -0.641 0.000 1.902 121 A HA 0.063 4.384 4.320 0.002 0.000 0.217 121 A C 2.598 179.990 177.584 -0.322 0.000 1.181 121 A CA 1.826 53.505 52.037 -0.597 0.000 0.623 121 A CB -0.665 18.189 19.000 -0.243 0.000 0.818 121 A HN 0.248 nan 8.150 nan 0.000 0.443 122 V N 0.058 119.845 119.914 -0.211 0.000 2.343 122 V HA -0.228 3.893 4.120 0.002 0.000 0.247 122 V C 2.744 178.763 176.094 -0.125 0.000 1.051 122 V CA 2.362 64.580 62.300 -0.137 0.000 1.036 122 V CB -0.825 30.941 31.823 -0.095 0.000 0.654 122 V HN 0.563 nan 8.190 nan 0.000 0.451 123 S N 0.225 115.846 115.700 -0.132 0.000 2.423 123 S HA -0.092 4.379 4.470 0.002 0.000 0.231 123 S C 2.102 176.660 174.600 -0.069 0.000 1.014 123 S CA 1.227 59.375 58.200 -0.086 0.000 0.965 123 S CB -0.352 62.812 63.200 -0.061 0.000 0.785 123 S HN 0.655 nan 8.310 nan 0.000 0.495 124 A N 1.040 123.796 122.820 -0.107 0.000 2.016 124 A HA 0.186 4.507 4.320 0.002 0.000 0.217 124 A C 0.998 178.583 177.584 0.001 0.000 1.162 124 A CA 0.295 52.328 52.037 -0.007 0.000 0.662 124 A CB -0.264 18.774 19.000 0.064 0.000 0.812 124 A HN 0.278 nan 8.150 nan 0.000 0.450 125 V N 1.785 121.669 119.914 -0.051 0.000 2.479 125 V HA 0.054 4.175 4.120 0.002 0.000 0.281 125 V C 0.895 176.948 176.094 -0.068 0.000 1.031 125 V CA 0.181 62.447 62.300 -0.056 0.000 1.038 125 V CB 0.876 32.639 31.823 -0.100 0.000 0.981 125 V HN 0.380 nan 8.190 nan 0.000 0.478 126 K N 3.403 123.760 120.400 -0.072 0.000 2.313 126 K HA 0.465 4.786 4.320 0.002 0.000 0.197 126 K C 0.430 176.935 176.600 -0.157 0.000 1.061 126 K CA 0.776 56.997 56.287 -0.109 0.000 0.980 126 K CB 0.846 33.278 32.500 -0.114 0.000 0.888 126 K HN 0.701 nan 8.250 nan 0.000 0.502 127 A N 0.459 123.198 122.820 -0.135 0.000 2.574 127 A HA 0.760 5.081 4.320 0.002 0.000 0.297 127 A C -1.652 175.883 177.584 -0.082 0.000 1.062 127 A CA -0.449 51.518 52.037 -0.116 0.000 0.686 127 A CB 1.795 20.680 19.000 -0.191 0.000 1.285 127 A HN 0.054 nan 8.150 nan 0.000 0.403 128 A N 2.057 124.826 122.820 -0.085 0.000 2.375 128 A HA 0.673 4.994 4.320 0.002 0.000 0.295 128 A C -1.098 176.266 177.584 -0.366 0.000 1.066 128 A CA -0.318 51.557 52.037 -0.271 0.000 0.722 128 A CB 0.623 19.351 19.000 -0.454 0.000 1.206 128 A HN 0.677 nan 8.150 nan 0.000 0.435 129 I N 3.436 123.916 120.570 -0.151 0.000 2.328 129 I HA 0.419 4.591 4.170 0.002 0.000 0.287 129 I C -1.216 175.018 176.117 0.195 0.000 1.012 129 I CA -0.517 60.783 61.300 -0.001 0.000 1.195 129 I CB 0.516 38.632 38.000 0.194 0.000 1.350 129 I HN 0.388 nan 8.210 nan 0.000 0.464 130 F N 6.450 126.452 119.950 0.086 0.000 2.458 130 F HA 0.593 5.122 4.527 0.003 0.000 0.336 130 F C 0.225 176.012 175.800 -0.020 0.000 1.114 130 F CA -1.482 56.544 58.000 0.043 0.000 0.987 130 F CB 1.484 40.484 39.000 -0.001 0.000 1.130 130 F HN 0.224 nan 8.300 nan 0.000 0.458 131 M N 1.634 121.256 119.600 0.036 0.000 2.197 131 M HA 0.469 4.950 4.480 0.002 0.000 0.301 131 M C 0.436 176.433 176.300 -0.504 0.000 0.987 131 M CA -0.555 54.539 55.300 -0.344 0.000 0.921 131 M CB 1.976 34.321 32.600 -0.426 0.000 1.569 131 M HN 0.816 nan 8.290 nan 0.000 0.431 132 G N 1.699 110.214 108.800 -0.475 0.000 2.246 132 G HA2 -0.216 3.745 3.960 0.002 0.000 0.273 132 G HA3 -0.216 3.745 3.960 0.002 0.000 0.273 132 G C -0.463 174.509 174.900 0.120 0.000 1.055 132 G CA 0.076 45.188 45.100 0.020 0.000 0.851 132 G HN 0.799 nan 8.290 nan 0.000 0.500 133 D N -0.136 120.257 120.400 -0.012 0.000 2.358 133 D HA 0.360 5.002 4.640 0.002 0.000 0.258 133 D C -0.415 175.828 176.300 -0.096 0.000 1.223 133 D CA -2.126 51.843 54.000 -0.051 0.000 0.886 133 D CB 0.993 41.754 40.800 -0.066 0.000 1.120 133 D HN 0.147 nan 8.370 nan 0.000 0.482 134 P HA -0.059 nan 4.420 nan 0.000 0.225 134 P C 0.853 177.898 177.300 -0.424 0.000 1.148 134 P CA 0.631 63.414 63.100 -0.528 0.000 0.779 134 P CB 0.299 31.424 31.700 -0.957 0.000 0.780 135 R N -1.170 119.175 120.500 -0.258 0.000 2.313 135 R HA 0.094 4.435 4.340 0.002 0.000 0.199 135 R C 0.597 176.816 176.300 -0.135 0.000 0.958 135 R CA -0.139 55.842 56.100 -0.199 0.000 1.047 135 R CB -1.500 28.687 30.300 -0.190 0.000 0.955 135 R HN 0.281 nan 8.270 nan 0.000 0.481 136 N N 1.315 119.953 118.700 -0.104 0.000 2.395 136 N HA 0.021 4.762 4.740 0.002 0.000 0.246 136 N C -0.631 174.848 175.510 -0.052 0.000 1.246 136 N CA 0.415 53.432 53.050 -0.055 0.000 0.879 136 N CB 0.536 39.001 38.487 -0.036 0.000 1.098 136 N HN 0.137 nan 8.380 nan 0.000 0.444 137 I N 1.547 122.092 120.570 -0.043 0.000 2.710 137 I HA 0.100 4.272 4.170 0.002 0.000 0.290 137 I C -0.948 175.160 176.117 -0.016 0.000 1.318 137 I CA -0.819 60.472 61.300 -0.016 0.000 1.045 137 I CB 1.256 39.243 38.000 -0.021 0.000 1.307 137 I HN 0.687 nan 8.210 nan 0.000 0.424 138 H N 6.490 125.523 119.070 -0.061 0.000 3.034 138 H HA 0.230 4.787 4.556 0.002 0.000 0.324 138 H C 0.747 176.029 175.328 -0.077 0.000 1.015 138 H CA 2.302 58.309 56.048 -0.069 0.000 1.429 138 H CB 0.993 30.728 29.762 -0.044 0.000 1.429 138 H HN 0.954 nan 8.280 nan 0.000 0.585 139 G N 4.459 112.896 108.800 -0.605 0.000 2.428 139 G HA2 -0.210 3.752 3.960 0.002 0.000 0.199 139 G HA3 -0.210 3.752 3.960 0.002 0.000 0.199 139 G C 0.194 174.892 174.900 -0.335 0.000 1.005 139 G CA -0.048 44.799 45.100 -0.423 0.000 0.671 139 G HN 0.598 nan 8.290 nan 0.000 0.485 140 L N 2.849 123.851 121.223 -0.367 0.000 2.513 140 L HA 0.222 4.563 4.340 0.002 0.000 0.272 140 L C -0.214 176.319 176.870 -0.562 0.000 1.187 140 L CA -0.993 53.529 54.840 -0.529 0.000 0.895 140 L CB 0.633 42.213 42.059 -0.799 0.000 1.147 140 L HN 0.079 nan 8.230 nan 0.000 0.483 141 P HA -0.193 nan 4.420 nan 0.000 0.226 141 P C 0.594 177.771 177.300 -0.206 0.000 1.146 141 P CA 1.426 64.377 63.100 -0.250 0.000 0.773 141 P CB -0.063 31.570 31.700 -0.111 0.000 0.772 142 Y N -2.648 117.549 120.300 -0.172 0.000 2.458 142 Y HA 0.389 4.940 4.550 0.002 0.000 0.256 142 Y C 0.439 176.135 175.900 -0.339 0.000 1.159 142 Y CA -1.411 56.532 58.100 -0.262 0.000 1.261 142 Y CB -1.293 37.023 38.460 -0.241 0.000 1.119 142 Y HN -0.239 nan 8.280 nan 0.000 0.524 143 N N 1.200 119.697 118.700 -0.339 0.000 2.508 143 N HA 0.367 5.108 4.740 0.002 0.000 0.264 143 N C -1.010 174.296 175.510 -0.340 0.000 1.216 143 N CA -0.130 52.728 53.050 -0.320 0.000 0.943 143 N CB 1.851 40.164 38.487 -0.291 0.000 1.113 143 N HN 0.040 nan 8.380 nan 0.000 0.447 144 V N -0.121 119.549 119.914 -0.407 0.000 2.733 144 V HA 0.880 5.001 4.120 0.002 0.000 0.306 144 V C 0.361 176.294 176.094 -0.269 0.000 1.084 144 V CA -0.526 61.542 62.300 -0.386 0.000 0.905 144 V CB 1.311 32.733 31.823 -0.668 0.000 1.010 144 V HN 0.946 nan 8.190 nan 0.000 0.424 145 G N 2.831 111.593 108.800 -0.064 0.000 2.361 145 G HA2 0.238 4.199 3.960 0.002 0.000 0.331 145 G HA3 0.238 4.199 3.960 0.002 0.000 0.331 145 G C 0.232 175.211 174.900 0.132 0.000 1.324 145 G CA 0.192 45.355 45.100 0.106 0.000 0.984 145 G HN 1.142 nan 8.290 nan 0.000 0.586 146 T N -2.740 111.920 114.554 0.177 0.000 3.129 146 T HA 0.243 4.594 4.350 0.002 0.000 0.251 146 T C 1.392 176.152 174.700 0.099 0.000 1.117 146 T CA 0.922 63.099 62.100 0.129 0.000 1.034 146 T CB -0.392 68.551 68.868 0.126 0.000 0.968 146 T HN 1.427 nan 8.240 nan 0.000 0.526 147 c N 4.260 122.925 118.600 0.109 0.000 2.648 147 c HA 0.446 5.017 4.570 0.002 0.000 0.415 147 c C 1.927 176.060 174.090 0.072 0.000 1.366 147 c CA 0.475 56.854 56.329 0.082 0.000 1.756 147 c CB -0.502 42.061 42.510 0.088 0.000 2.549 147 c HN 0.699 nan 8.230 nan 0.000 0.597 148 T N 1.258 115.797 114.554 -0.025 0.000 3.084 148 T HA 0.206 4.557 4.350 0.002 0.000 0.270 148 T C 0.741 175.326 174.700 -0.192 0.000 1.008 148 T CA 0.446 62.403 62.100 -0.239 0.000 0.900 148 T CB -0.118 68.559 68.868 -0.319 0.000 1.084 148 T HN 0.845 nan 8.240 nan 0.000 0.538 149 T N -0.805 113.727 114.554 -0.036 0.000 1.701 149 T HA 0.621 4.972 4.350 0.002 0.000 0.180 149 T C -0.516 174.203 174.700 0.033 0.000 0.686 149 T CA -0.275 61.820 62.100 -0.009 0.000 1.314 149 T CB 0.744 69.605 68.868 -0.012 0.000 3.356 149 T HN 0.460 nan 8.240 nan 0.000 0.410 150 Q N 0.285 120.098 119.800 0.021 0.000 2.738 150 Q HA 0.570 4.911 4.340 0.002 0.000 0.301 150 Q C -0.559 175.445 176.000 0.006 0.000 0.901 150 Q CA -0.838 54.972 55.803 0.013 0.000 0.756 150 Q CB 1.002 29.745 28.738 0.008 0.000 1.463 150 Q HN 0.880 nan 8.270 nan 0.000 0.432 151 G N -0.053 108.729 108.800 -0.030 0.000 2.531 151 G HA2 0.467 4.429 3.960 0.002 0.000 0.313 151 G HA3 0.467 4.429 3.960 0.002 0.000 0.313 151 G C 0.246 175.122 174.900 -0.039 0.000 1.238 151 G CA -0.362 44.698 45.100 -0.067 0.000 0.994 151 G HN 0.637 nan 8.290 nan 0.000 0.493 152 F N -1.680 118.280 119.950 0.017 0.000 2.451 152 F HA 0.185 4.713 4.527 0.001 0.000 0.299 152 F C 0.826 176.622 175.800 -0.008 0.000 1.101 152 F CA 0.586 58.584 58.000 -0.003 0.000 1.436 152 F CB 0.196 39.186 39.000 -0.017 0.000 1.074 152 F HN 0.163 nan 8.300 nan 0.000 0.553 153 D N 1.169 121.463 120.400 -0.177 0.000 2.623 153 D HA 0.313 4.954 4.640 0.002 0.000 0.252 153 D C 0.411 176.640 176.300 -0.118 0.000 1.294 153 D CA 0.005 53.958 54.000 -0.079 0.000 0.824 153 D CB 0.498 41.228 40.800 -0.116 0.000 1.070 153 D HN 0.282 nan 8.370 nan 0.000 0.487 154 A N 1.333 124.095 122.820 -0.097 0.000 2.608 154 A HA -0.109 4.213 4.320 0.002 0.000 0.239 154 A C 0.991 178.512 177.584 -0.107 0.000 1.018 154 A CA 0.377 52.360 52.037 -0.090 0.000 0.766 154 A CB 0.336 19.310 19.000 -0.043 0.000 0.928 154 A HN 0.077 nan 8.150 nan 0.000 0.512 155 R N 1.982 122.393 120.500 -0.148 0.000 2.774 155 R HA 0.228 4.569 4.340 0.002 0.000 0.269 155 R C -2.439 173.796 176.300 -0.108 0.000 1.068 155 R CA -1.582 54.376 56.100 -0.237 0.000 1.180 155 R CB -0.620 29.483 30.300 -0.328 0.000 1.077 155 R HN 0.467 nan 8.270 nan 0.000 0.513 156 P HA 0.031 nan 4.420 nan 0.000 0.269 156 P C -0.926 176.422 177.300 0.080 0.000 1.209 156 P CA 0.098 63.222 63.100 0.040 0.000 0.776 156 P CB 0.540 32.308 31.700 0.113 0.000 0.876 157 A N 2.905 125.757 122.820 0.054 0.000 2.492 157 A HA 0.444 4.765 4.320 0.002 0.000 0.254 157 A C 1.373 178.992 177.584 0.059 0.000 1.091 157 A CA 0.644 52.708 52.037 0.045 0.000 0.768 157 A CB -1.359 17.660 19.000 0.032 0.000 1.028 157 A HN 0.870 nan 8.150 nan 0.000 0.498 158 G N 1.361 110.189 108.800 0.047 0.000 2.137 158 G HA2 -0.203 3.758 3.960 0.002 0.000 0.237 158 G HA3 -0.203 3.758 3.960 0.002 0.000 0.237 158 G C 0.007 174.952 174.900 0.075 0.000 1.002 158 G CA 0.149 45.268 45.100 0.032 0.000 0.702 158 G HN 1.469 nan 8.290 nan 0.000 0.515 159 F N 1.005 120.941 119.950 -0.023 0.000 2.572 159 F HA 0.466 4.994 4.527 0.002 0.000 0.370 159 F C 0.511 176.328 175.800 0.028 0.000 1.103 159 F CA -0.143 57.863 58.000 0.009 0.000 1.286 159 F CB 1.024 40.039 39.000 0.025 0.000 1.105 159 F HN 0.060 nan 8.300 nan 0.000 0.583 160 V N 7.475 126.909 119.914 -0.799 0.000 2.293 160 V HA 0.144 4.265 4.120 0.002 0.000 0.275 160 V C -0.239 175.332 176.094 -0.871 0.000 1.021 160 V CA -0.926 61.018 62.300 -0.595 0.000 0.815 160 V CB 0.690 32.323 31.823 -0.318 0.000 1.025 160 V HN 0.992 nan 8.190 nan 0.000 0.448 161 c N 8.074 126.375 118.600 -0.499 0.000 2.415 161 c HA 0.421 4.992 4.570 0.002 0.000 0.369 161 c C -0.270 173.738 174.090 -0.136 0.000 1.279 161 c CA -1.247 54.944 56.329 -0.231 0.000 1.886 161 c CB 0.985 43.555 42.510 0.100 0.000 2.468 161 c HN 0.786 nan 8.230 nan 0.000 0.553 162 P HA -0.061 nan 4.420 nan 0.000 0.216 162 P C 0.816 178.076 177.300 -0.066 0.000 1.150 162 P CA 1.348 64.400 63.100 -0.080 0.000 0.837 162 P CB 0.158 31.823 31.700 -0.059 0.000 0.786 163 S N -1.201 114.456 115.700 -0.072 0.000 2.526 163 S HA 0.371 4.842 4.470 0.002 0.000 0.247 163 S C 1.472 175.993 174.600 -0.132 0.000 1.076 163 S CA 0.105 58.253 58.200 -0.086 0.000 1.105 163 S CB -0.373 62.775 63.200 -0.088 0.000 0.793 163 S HN 0.085 nan 8.310 nan 0.000 0.458 164 A N 2.131 124.891 122.820 -0.100 0.000 1.940 164 A HA -0.140 4.181 4.320 0.002 0.000 0.219 164 A C 2.266 179.832 177.584 -0.031 0.000 1.176 164 A CA 2.023 54.012 52.037 -0.079 0.000 0.631 164 A CB -0.845 18.248 19.000 0.154 0.000 0.814 164 A HN 0.673 nan 8.150 nan 0.000 0.446 165 S N -0.587 115.113 115.700 -0.000 0.000 2.507 165 S HA -0.046 4.425 4.470 0.002 0.000 0.235 165 S C 1.330 175.993 174.600 0.104 0.000 0.988 165 S CA 1.255 59.483 58.200 0.046 0.000 0.944 165 S CB -0.217 63.000 63.200 0.029 0.000 0.762 165 S HN 0.644 nan 8.310 nan 0.000 0.526 166 K N 0.304 120.723 120.400 0.031 0.000 2.358 166 K HA 0.406 4.727 4.320 0.002 0.000 0.197 166 K C -0.172 176.496 176.600 0.114 0.000 1.025 166 K CA 0.029 56.362 56.287 0.077 0.000 1.104 166 K CB 0.294 32.761 32.500 -0.055 0.000 0.855 166 K HN 0.443 nan 8.250 nan 0.000 0.531 167 I N 0.897 121.400 120.570 -0.111 0.000 2.648 167 I HA 0.296 4.467 4.170 0.002 0.000 0.304 167 I C -0.317 175.476 176.117 -0.540 0.000 1.009 167 I CA -1.098 59.954 61.300 -0.413 0.000 1.114 167 I CB 1.526 39.034 38.000 -0.820 0.000 1.293 167 I HN -0.261 nan 8.210 nan 0.000 0.449 168 K N 3.138 123.153 120.400 -0.642 0.000 2.690 168 K HA 0.313 4.634 4.320 0.002 0.000 0.243 168 K C -1.219 174.965 176.600 -0.694 0.000 0.982 168 K CA -0.303 55.514 56.287 -0.784 0.000 0.955 168 K CB 1.881 33.815 32.500 -0.942 0.000 1.185 168 K HN 0.523 nan 8.250 nan 0.000 0.467 169 S N 3.430 118.823 115.700 -0.511 0.000 2.420 169 S HA 0.446 4.917 4.470 0.002 0.000 0.313 169 S C -0.841 173.447 174.600 -0.520 0.000 1.079 169 S CA -0.478 57.554 58.200 -0.279 0.000 1.104 169 S CB 0.005 63.269 63.200 0.108 0.000 0.969 169 S HN 0.283 nan 8.310 nan 0.000 0.471 170 Y N 2.757 122.856 120.300 -0.335 0.000 2.313 170 Y HA 0.566 5.117 4.550 0.002 0.000 0.332 170 Y C 0.575 176.108 175.900 -0.611 0.000 1.071 170 Y CA -0.639 57.125 58.100 -0.560 0.000 1.169 170 Y CB 1.069 39.104 38.460 -0.709 0.000 1.192 170 Y HN 0.617 nan 8.280 nan 0.000 0.487 171 c N 4.103 122.562 118.600 -0.235 0.000 2.947 171 c HA 0.378 4.949 4.570 0.002 0.000 0.401 171 c C -1.445 172.764 174.090 0.199 0.000 1.019 171 c CA -0.770 55.529 56.329 -0.050 0.000 1.230 171 c CB 0.115 42.608 42.510 -0.028 0.000 1.644 171 c HN 0.841 nan 8.230 nan 0.000 0.523 172 D N 3.000 123.657 120.400 0.428 0.000 2.217 172 D HA 0.498 5.139 4.640 0.002 0.000 0.248 172 D C 1.012 177.440 176.300 0.213 0.000 1.008 172 D CA 0.296 54.497 54.000 0.335 0.000 0.914 172 D CB 2.119 43.149 40.800 0.383 0.000 1.182 172 D HN 0.755 nan 8.370 nan 0.000 0.451 173 A N 1.521 124.426 122.820 0.142 0.000 1.917 173 A HA -0.193 4.128 4.320 0.002 0.000 0.219 173 A C 1.808 179.432 177.584 0.066 0.000 1.182 173 A CA 2.348 54.435 52.037 0.084 0.000 0.633 173 A CB -0.595 18.439 19.000 0.057 0.000 0.819 173 A HN 0.578 nan 8.150 nan 0.000 0.448 174 A N -0.883 121.979 122.820 0.069 0.000 2.235 174 A HA 0.091 4.413 4.320 0.002 0.000 0.208 174 A C 0.841 178.441 177.584 0.027 0.000 1.172 174 A CA 0.414 52.472 52.037 0.035 0.000 0.786 174 A CB -0.351 18.664 19.000 0.026 0.000 0.804 174 A HN 0.482 nan 8.150 nan 0.000 0.479 175 D N 0.716 121.165 120.400 0.082 0.000 2.383 175 D HA 0.097 4.738 4.640 0.002 0.000 0.252 175 D C -1.730 174.536 176.300 -0.058 0.000 1.166 175 D CA -1.398 52.655 54.000 0.089 0.000 0.879 175 D CB 1.331 42.308 40.800 0.294 0.000 1.164 175 D HN 0.138 nan 8.370 nan 0.000 0.462 176 P HA -0.032 nan 4.420 nan 0.000 0.249 176 P C 0.189 177.211 177.300 -0.464 0.000 1.229 176 P CA 0.492 63.321 63.100 -0.453 0.000 0.788 176 P CB 0.215 31.514 31.700 -0.668 0.000 1.072 177 Y N -0.308 120.006 120.300 0.024 0.000 2.594 177 Y HA 0.079 4.631 4.550 0.003 0.000 0.283 177 Y C 2.697 178.597 175.900 -0.000 0.000 1.140 177 Y CA 0.426 58.585 58.100 0.097 0.000 1.261 177 Y CB -1.237 37.181 38.460 -0.069 0.000 1.358 177 Y HN 0.059 nan 8.280 nan 0.000 0.513 178 c N -2.009 116.692 118.600 0.169 0.000 2.696 178 c HA 0.532 5.103 4.570 0.002 0.000 0.264 178 c C 1.033 175.156 174.090 0.056 0.000 1.288 178 c CA -1.063 55.308 56.329 0.071 0.000 1.717 178 c CB -1.303 41.279 42.510 0.121 0.000 1.893 178 c HN 0.462 nan 8.230 nan 0.000 0.577 179 c N 0.572 119.214 118.600 0.070 0.000 3.336 179 c HA 0.708 5.279 4.570 0.002 0.000 0.352 179 c C 1.268 175.373 174.090 0.025 0.000 1.567 179 c CA 0.451 56.809 56.329 0.049 0.000 1.328 179 c CB 1.277 43.829 42.510 0.070 0.000 1.922 179 c HN 0.557 nan 8.230 nan 0.000 0.439 180 T N -0.021 114.541 114.554 0.013 0.000 3.287 180 T HA 0.430 4.782 4.350 0.002 0.000 0.253 180 T C 0.562 175.249 174.700 -0.022 0.000 0.975 180 T CA 0.344 62.442 62.100 -0.003 0.000 0.912 180 T CB -0.367 68.500 68.868 -0.001 0.000 1.071 180 T HN 0.986 nan 8.240 nan 0.000 0.578 181 G N 1.842 110.623 108.800 -0.032 0.000 2.508 181 G HA2 0.414 4.375 3.960 0.002 0.000 0.278 181 G HA3 0.414 4.375 3.960 0.002 0.000 0.278 181 G C 0.540 175.391 174.900 -0.081 0.000 1.389 181 G CA -0.510 44.565 45.100 -0.041 0.000 1.050 181 G HN 0.478 nan 8.290 nan 0.000 0.522 182 N N -1.595 117.061 118.700 -0.073 0.000 2.116 182 N HA 0.066 4.807 4.740 0.002 0.000 0.230 182 N C -0.945 174.520 175.510 -0.075 0.000 1.326 182 N CA -0.300 52.699 53.050 -0.084 0.000 0.867 182 N CB 0.900 39.355 38.487 -0.052 0.000 1.174 182 N HN 0.274 nan 8.380 nan 0.000 0.506 183 D N 1.416 121.777 120.400 -0.064 0.000 2.473 183 D HA 0.381 5.022 4.640 0.002 0.000 0.226 183 D C -1.811 174.476 176.300 -0.023 0.000 1.089 183 D CA -1.982 51.998 54.000 -0.032 0.000 0.883 183 D CB 2.093 42.887 40.800 -0.011 0.000 1.029 183 D HN -0.056 nan 8.370 nan 0.000 0.517 184 P HA -0.069 nan 4.420 nan 0.000 0.220 184 P C 0.792 178.185 177.300 0.155 0.000 1.148 184 P CA 0.724 63.872 63.100 0.079 0.000 0.803 184 P CB 0.460 32.224 31.700 0.106 0.000 0.782 185 N N -1.036 117.713 118.700 0.081 0.000 2.166 185 N HA -0.108 4.633 4.740 0.002 0.000 0.186 185 N C 1.567 177.095 175.510 0.031 0.000 1.019 185 N CA 0.860 53.946 53.050 0.060 0.000 0.856 185 N CB -1.230 37.272 38.487 0.025 0.000 0.993 185 N HN -0.040 nan 8.380 nan 0.000 0.426 186 V N 0.252 120.174 119.914 0.012 0.000 2.490 186 V HA -0.231 3.890 4.120 0.002 0.000 0.250 186 V C 2.050 178.035 176.094 -0.181 0.000 1.061 186 V CA 1.644 63.900 62.300 -0.073 0.000 1.064 186 V CB -0.667 31.144 31.823 -0.019 0.000 0.670 186 V HN 0.427 nan 8.190 nan 0.000 0.461 187 H N 0.318 119.361 119.070 -0.045 0.000 2.456 187 H HA -0.083 4.474 4.556 0.002 0.000 0.296 187 H C 2.036 177.483 175.328 0.199 0.000 1.079 187 H CA 1.348 57.472 56.048 0.127 0.000 1.322 187 H CB 0.196 30.189 29.762 0.386 0.000 1.388 187 H HN 0.349 nan 8.280 nan 0.000 0.538 188 Q N -0.681 119.185 119.800 0.111 0.000 2.280 188 Q HA 0.218 4.559 4.340 0.002 0.000 0.201 188 Q C 1.125 177.150 176.000 0.041 0.000 0.890 188 Q CA 0.644 56.514 55.803 0.112 0.000 0.947 188 Q CB 0.941 29.733 28.738 0.091 0.000 1.081 188 Q HN 0.537 nan 8.270 nan 0.000 0.502 189 G N -1.012 107.736 108.800 -0.086 0.000 3.651 189 G HA2 0.059 4.020 3.960 0.002 0.000 0.279 189 G HA3 0.059 4.020 3.960 0.002 0.000 0.279 189 G C 0.408 175.282 174.900 -0.044 0.000 1.024 189 G CA -0.188 44.864 45.100 -0.079 0.000 0.813 189 G HN 0.117 nan 8.290 nan 0.000 0.518 190 Y N 1.175 121.624 120.300 0.250 0.000 2.293 190 Y HA 0.021 4.572 4.550 0.002 0.000 0.291 190 Y C 2.721 178.727 175.900 0.175 0.000 1.137 190 Y CA 0.892 59.129 58.100 0.229 0.000 1.202 190 Y CB -0.380 38.193 38.460 0.188 0.000 0.990 190 Y HN 0.221 nan 8.280 nan 0.000 0.537 191 G N -0.635 108.383 108.800 0.363 0.000 2.422 191 G HA2 -0.233 3.728 3.960 0.002 0.000 0.218 191 G HA3 -0.233 3.728 3.960 0.002 0.000 0.218 191 G C 1.380 176.332 174.900 0.088 0.000 1.146 191 G CA 0.818 46.042 45.100 0.206 0.000 0.769 191 G HN 0.300 nan 8.290 nan 0.000 0.547 192 Q N -0.201 119.629 119.800 0.050 0.000 2.137 192 Q HA 0.121 4.462 4.340 0.002 0.000 0.198 192 Q C 2.285 178.255 176.000 -0.050 0.000 0.960 192 Q CA 1.276 57.075 55.803 -0.005 0.000 0.847 192 Q CB -0.163 28.562 28.738 -0.021 0.000 0.915 192 Q HN 0.526 nan 8.270 nan 0.000 0.448 193 E N -0.486 119.662 120.200 -0.087 0.000 2.028 193 E HA -0.126 4.225 4.350 0.002 0.000 0.190 193 E C 0.423 176.801 176.600 -0.370 0.000 0.984 193 E CA 1.257 57.493 56.400 -0.273 0.000 0.800 193 E CB -0.002 29.466 29.700 -0.387 0.000 0.758 193 E HN 0.427 nan 8.360 nan 0.000 0.448 194 Y N -0.746 119.519 120.300 -0.059 0.000 2.584 194 Y HA 0.406 4.957 4.550 0.002 0.000 0.254 194 Y C 1.670 177.427 175.900 -0.237 0.000 1.177 194 Y CA 0.067 58.026 58.100 -0.235 0.000 1.216 194 Y CB 0.400 38.451 38.460 -0.681 0.000 1.172 194 Y HN 0.147 nan 8.280 nan 0.000 0.529 195 G N 0.192 108.997 108.800 0.008 0.000 2.491 195 G HA2 -0.258 3.703 3.960 0.002 0.000 0.218 195 G HA3 -0.258 3.703 3.960 0.002 0.000 0.218 195 G C 1.612 176.533 174.900 0.035 0.000 1.180 195 G CA 0.971 46.083 45.100 0.021 0.000 0.774 195 G HN 0.223 nan 8.290 nan 0.000 0.562 196 Q N 0.037 119.859 119.800 0.037 0.000 2.167 196 Q HA -0.038 4.303 4.340 0.002 0.000 0.202 196 Q C 2.698 178.753 176.000 0.091 0.000 0.970 196 Q CA 1.043 56.878 55.803 0.054 0.000 0.855 196 Q CB -0.302 28.460 28.738 0.040 0.000 0.911 196 Q HN 0.659 nan 8.270 nan 0.000 0.438 197 Q N -0.177 119.692 119.800 0.114 0.000 2.119 197 Q HA -0.048 4.293 4.340 0.002 0.000 0.201 197 Q C 2.027 178.162 176.000 0.226 0.000 0.972 197 Q CA 1.220 57.132 55.803 0.182 0.000 0.847 197 Q CB -0.089 28.809 28.738 0.267 0.000 0.903 197 Q HN 0.350 nan 8.270 nan 0.000 0.433 198 A N 0.920 123.837 122.820 0.162 0.000 1.898 198 A HA -0.174 4.148 4.320 0.002 0.000 0.216 198 A C 2.038 179.763 177.584 0.235 0.000 1.181 198 A CA 1.103 53.284 52.037 0.240 0.000 0.620 198 A CB -0.611 18.459 19.000 0.116 0.000 0.819 198 A HN 0.346 nan 8.150 nan 0.000 0.442 199 L N -0.149 121.166 121.223 0.153 0.000 2.046 199 L HA -0.068 4.273 4.340 0.002 0.000 0.208 199 L C 2.624 179.578 176.870 0.140 0.000 1.077 199 L CA 2.199 57.117 54.840 0.130 0.000 0.747 199 L CB -0.744 41.366 42.059 0.086 0.000 0.896 199 L HN 0.337 nan 8.230 nan 0.000 0.432 200 A N -1.065 121.845 122.820 0.150 0.000 1.933 200 A HA -0.247 4.074 4.320 0.002 0.000 0.218 200 A C 2.232 179.920 177.584 0.173 0.000 1.175 200 A CA 1.784 53.907 52.037 0.142 0.000 0.628 200 A CB -1.096 17.987 19.000 0.139 0.000 0.814 200 A HN 0.561 nan 8.150 nan 0.000 0.444 201 F N 0.733 120.725 119.950 0.071 0.000 2.113 201 F HA -0.090 4.438 4.527 0.002 0.000 0.297 201 F C 1.934 177.750 175.800 0.027 0.000 1.103 201 F CA 1.422 59.450 58.000 0.047 0.000 1.248 201 F CB -0.337 38.695 39.000 0.053 0.000 0.999 201 F HN 0.172 nan 8.300 nan 0.000 0.475 202 I N 0.567 121.103 120.570 -0.058 0.000 2.208 202 I HA -0.366 3.805 4.170 0.002 0.000 0.245 202 I C 1.990 178.015 176.117 -0.154 0.000 1.097 202 I CA 1.357 62.552 61.300 -0.174 0.000 1.363 202 I CB -0.725 37.274 38.000 -0.001 0.000 1.051 202 I HN 0.187 nan 8.210 nan 0.000 0.413 203 N N 0.768 119.459 118.700 -0.016 0.000 2.149 203 N HA -0.161 4.581 4.740 0.002 0.000 0.188 203 N C 2.019 177.501 175.510 -0.046 0.000 1.019 203 N CA 1.905 54.977 53.050 0.037 0.000 0.857 203 N CB -0.440 38.110 38.487 0.105 0.000 0.997 203 N HN 0.432 nan 8.380 nan 0.000 0.426 204 S N -0.271 115.373 115.700 -0.094 0.000 2.461 204 S HA 0.046 4.517 4.470 0.002 0.000 0.228 204 S C 1.608 176.093 174.600 -0.192 0.000 1.005 204 S CA 0.424 58.561 58.200 -0.106 0.000 0.942 204 S CB 0.080 63.246 63.200 -0.057 0.000 0.776 204 S HN 0.130 nan 8.310 nan 0.000 0.514 205 Q N 0.811 120.412 119.800 -0.333 0.000 2.212 205 Q HA 0.337 4.678 4.340 0.002 0.000 0.199 205 Q C 1.021 176.890 176.000 -0.218 0.000 0.950 205 Q CA 0.290 55.883 55.803 -0.349 0.000 0.863 205 Q CB -0.286 28.112 28.738 -0.566 0.000 0.944 205 Q HN 0.560 nan 8.270 nan 0.000 0.465 206 L N 0.000 121.105 121.223 -0.197 0.000 2.949 206 L HA 0.000 4.341 4.340 0.002 0.000 0.249 206 L CA 0.000 54.741 54.840 -0.165 0.000 0.813 206 L CB 0.000 41.916 42.059 -0.238 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502