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 2o5g_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 D N 1.441 121.845 120.400 0.007 0.000 2.277 2 D HA -0.058 4.576 4.640 -0.010 0.000 0.208 2 D C 1.084 177.395 176.300 0.019 0.000 0.962 2 D CA 1.231 55.238 54.000 0.012 0.000 0.865 2 D CB 0.399 41.204 40.800 0.008 0.000 0.939 2 D HN 0.851 nan 8.370 nan 0.000 0.510 3 Q N 0.221 120.030 119.800 0.015 0.000 2.417 3 Q HA 0.124 4.458 4.340 -0.010 0.000 0.241 3 Q C -0.124 175.894 176.000 0.029 0.000 1.008 3 Q CA -0.777 55.038 55.803 0.020 0.000 0.901 3 Q CB 1.053 29.799 28.738 0.013 0.000 1.259 3 Q HN -0.001 nan 8.270 nan 0.000 0.489 4 L N 2.727 123.974 121.223 0.040 0.000 2.462 4 L HA 0.170 4.504 4.340 -0.010 0.000 0.272 4 L C -0.334 176.558 176.870 0.036 0.000 1.166 4 L CA 0.914 55.788 54.840 0.058 0.000 0.880 4 L CB 0.812 42.915 42.059 0.074 0.000 1.142 4 L HN 0.945 nan 8.230 nan 0.000 0.473 5 T N 0.026 114.593 114.554 0.022 0.000 2.950 5 T HA 0.332 4.676 4.350 -0.010 0.000 0.288 5 T C 0.745 175.450 174.700 0.009 0.000 1.035 5 T CA -0.263 61.840 62.100 0.007 0.000 1.028 5 T CB 1.177 70.037 68.868 -0.013 0.000 1.109 5 T HN 0.710 nan 8.240 nan 0.000 0.514 6 E N 0.067 120.272 120.200 0.009 0.000 2.110 6 E HA -0.233 4.111 4.350 -0.010 0.000 0.193 6 E C 1.779 178.375 176.600 -0.006 0.000 0.988 6 E CA 1.549 57.958 56.400 0.014 0.000 0.804 6 E CB -0.062 29.644 29.700 0.010 0.000 0.745 6 E HN 0.777 nan 8.360 nan 0.000 0.458 7 E N 0.841 121.024 120.200 -0.029 0.000 2.077 7 E HA -0.242 4.102 4.350 -0.010 0.000 0.193 7 E C 2.007 178.539 176.600 -0.113 0.000 0.989 7 E CA 1.879 58.246 56.400 -0.054 0.000 0.800 7 E CB -0.178 29.491 29.700 -0.053 0.000 0.746 7 E HN 0.372 nan 8.360 nan 0.000 0.452 8 Q N -0.225 119.482 119.800 -0.156 0.000 2.084 8 Q HA -0.094 4.240 4.340 -0.010 0.000 0.202 8 Q C 2.430 178.185 176.000 -0.410 0.000 0.978 8 Q CA 1.705 57.282 55.803 -0.378 0.000 0.844 8 Q CB -0.194 28.349 28.738 -0.326 0.000 0.898 8 Q HN 0.398 nan 8.270 nan 0.000 0.426 9 I N 0.593 121.134 120.570 -0.049 0.000 2.208 9 I HA -0.309 3.855 4.170 -0.010 0.000 0.245 9 I C 2.407 178.636 176.117 0.188 0.000 1.097 9 I CA 1.064 62.489 61.300 0.208 0.000 1.363 9 I CB -0.423 37.712 38.000 0.224 0.000 1.051 9 I HN 0.180 nan 8.210 nan 0.000 0.413 10 A N 0.388 123.236 122.820 0.047 0.000 1.933 10 A HA -0.219 4.095 4.320 -0.010 0.000 0.218 10 A C 2.207 179.805 177.584 0.025 0.000 1.175 10 A CA 1.682 53.730 52.037 0.019 0.000 0.628 10 A CB -0.552 18.443 19.000 -0.009 0.000 0.814 10 A HN 0.464 nan 8.150 nan 0.000 0.444 11 E N -1.060 119.116 120.200 -0.040 0.000 2.106 11 E HA -0.143 4.201 4.350 -0.010 0.000 0.192 11 E C 1.619 178.319 176.600 0.167 0.000 0.984 11 E CA 1.120 57.507 56.400 -0.021 0.000 0.806 11 E CB -0.276 29.328 29.700 -0.160 0.000 0.750 11 E HN 0.654 nan 8.360 nan 0.000 0.458 12 F N 1.466 121.578 119.950 0.269 0.000 2.234 12 F HA -0.109 4.411 4.527 -0.011 0.000 0.299 12 F C 2.321 178.450 175.800 0.549 0.000 1.087 12 F CA 0.915 59.196 58.000 0.468 0.000 1.340 12 F CB -0.548 38.740 39.000 0.480 0.000 1.031 12 F HN -0.095 nan 8.300 nan 0.000 0.500 13 K N 0.834 121.480 120.400 0.410 0.000 2.057 13 K HA -0.145 4.169 4.320 -0.010 0.000 0.206 13 K C 1.853 178.499 176.600 0.077 0.000 1.050 13 K CA 1.416 57.645 56.287 -0.096 0.000 0.935 13 K CB -0.351 31.876 32.500 -0.455 0.000 0.715 13 K HN 0.067 nan 8.250 nan 0.000 0.439 14 E N 0.188 120.458 120.200 0.116 0.000 2.085 14 E HA -0.173 4.171 4.350 -0.010 0.000 0.194 14 E C 1.976 178.674 176.600 0.164 0.000 0.994 14 E CA 1.359 57.821 56.400 0.104 0.000 0.801 14 E CB -0.358 29.390 29.700 0.079 0.000 0.743 14 E HN 0.438 nan 8.360 nan 0.000 0.453 15 A N 0.964 123.961 122.820 0.294 0.000 1.902 15 A HA -0.171 4.143 4.320 -0.010 0.000 0.217 15 A C 2.074 179.855 177.584 0.329 0.000 1.181 15 A CA 1.183 53.447 52.037 0.379 0.000 0.623 15 A CB -0.865 18.501 19.000 0.609 0.000 0.818 15 A HN 0.278 nan 8.150 nan 0.000 0.443 16 F N 1.525 121.466 119.950 -0.015 0.000 2.091 16 F HA -0.222 4.298 4.527 -0.011 0.000 0.299 16 F C 2.533 178.270 175.800 -0.104 0.000 1.103 16 F CA 2.074 59.821 58.000 -0.421 0.000 1.228 16 F CB -0.350 38.422 39.000 -0.380 0.000 0.984 16 F HN 0.201 nan 8.300 nan 0.000 0.477 17 S N 0.763 116.483 115.700 0.035 0.000 2.399 17 S HA -0.197 4.267 4.470 -0.010 0.000 0.231 17 S C 2.074 176.617 174.600 -0.097 0.000 1.022 17 S CA 1.236 59.410 58.200 -0.043 0.000 0.983 17 S CB -0.666 62.543 63.200 0.016 0.000 0.803 17 S HN 0.549 nan 8.310 nan 0.000 0.480 18 L N 0.125 121.306 121.223 -0.070 0.000 2.083 18 L HA -0.107 4.227 4.340 -0.010 0.000 0.209 18 L C 1.850 178.567 176.870 -0.256 0.000 1.083 18 L CA 1.591 56.337 54.840 -0.156 0.000 0.752 18 L CB -0.265 41.690 42.059 -0.173 0.000 0.899 18 L HN 0.221 nan 8.230 nan 0.000 0.433 19 F N -0.024 119.794 119.950 -0.220 0.000 2.163 19 F HA -0.137 4.384 4.527 -0.011 0.000 0.297 19 F C 1.372 176.990 175.800 -0.303 0.000 1.094 19 F CA 1.027 58.878 58.000 -0.247 0.000 1.290 19 F CB -0.400 38.417 39.000 -0.306 0.000 1.017 19 F HN 0.128 nan 8.300 nan 0.000 0.483 20 D N 0.745 120.982 120.400 -0.272 0.000 2.688 20 D HA 0.018 4.652 4.640 -0.010 0.000 0.228 20 D C 1.071 177.285 176.300 -0.143 0.000 1.116 20 D CA 0.227 54.054 54.000 -0.287 0.000 1.023 20 D CB -0.204 40.292 40.800 -0.507 0.000 1.100 20 D HN 0.116 nan 8.370 nan 0.000 0.487 21 K N 0.487 120.828 120.400 -0.099 0.000 2.283 21 K HA -0.108 4.206 4.320 -0.010 0.000 0.202 21 K C 0.892 177.461 176.600 -0.051 0.000 1.048 21 K CA 1.074 57.316 56.287 -0.073 0.000 0.948 21 K CB 0.229 32.688 32.500 -0.068 0.000 0.742 21 K HN 0.413 nan 8.250 nan 0.000 0.458 22 D N -0.694 119.681 120.400 -0.042 0.000 2.339 22 D HA 0.010 4.644 4.640 -0.010 0.000 0.217 22 D C 0.971 177.262 176.300 -0.015 0.000 1.050 22 D CA 0.534 54.520 54.000 -0.024 0.000 0.856 22 D CB -0.010 40.780 40.800 -0.016 0.000 0.922 22 D HN 0.171 nan 8.370 nan 0.000 0.518 23 G N 1.930 110.719 108.800 -0.020 0.000 2.203 23 G HA2 -0.332 3.622 3.960 -0.010 0.000 0.263 23 G HA3 -0.332 3.622 3.960 -0.010 0.000 0.263 23 G C 0.599 175.516 174.900 0.028 0.000 1.012 23 G CA 0.623 45.725 45.100 0.003 0.000 0.749 23 G HN 0.582 nan 8.290 nan 0.000 0.512 24 D N -0.410 120.008 120.400 0.029 0.000 2.340 24 D HA 0.317 4.951 4.640 -0.010 0.000 0.220 24 D C 1.746 178.097 176.300 0.085 0.000 1.039 24 D CA 0.681 54.708 54.000 0.045 0.000 0.866 24 D CB -0.519 40.300 40.800 0.031 0.000 0.913 24 D HN 1.527 nan 8.370 nan 0.000 0.523 25 G N -0.857 108.030 108.800 0.145 0.000 2.175 25 G HA2 -0.209 3.745 3.960 -0.010 0.000 0.244 25 G HA3 -0.209 3.745 3.960 -0.010 0.000 0.244 25 G C 0.236 175.346 174.900 0.349 0.000 0.982 25 G CA 0.361 45.614 45.100 0.255 0.000 0.641 25 G HN 0.684 nan 8.290 nan 0.000 0.527 26 T N -0.089 114.599 114.554 0.224 0.000 2.916 26 T HA 0.635 4.979 4.350 -0.010 0.000 0.305 26 T C -0.600 174.126 174.700 0.044 0.000 1.119 26 T CA -0.538 61.689 62.100 0.210 0.000 1.008 26 T CB 1.205 70.153 68.868 0.135 0.000 1.129 26 T HN 0.461 nan 8.240 nan 0.000 0.480 27 I N 4.248 124.825 120.570 0.012 0.000 2.312 27 I HA 0.320 4.484 4.170 -0.010 0.000 0.290 27 I C 1.171 177.289 176.117 0.001 0.000 1.008 27 I CA -0.669 60.590 61.300 -0.069 0.000 1.226 27 I CB 1.646 39.562 38.000 -0.140 0.000 1.371 27 I HN 0.691 nan 8.210 nan 0.000 0.468 28 T N 0.169 114.725 114.554 0.004 0.000 2.824 28 T HA 0.154 4.498 4.350 -0.010 0.000 0.277 28 T C 1.439 176.153 174.700 0.022 0.000 0.975 28 T CA -0.088 62.022 62.100 0.016 0.000 0.966 28 T CB 1.301 70.177 68.868 0.013 0.000 1.054 28 T HN 0.729 nan 8.240 nan 0.000 0.533 29 T N -1.448 113.120 114.554 0.022 0.000 2.788 29 T HA -0.166 4.178 4.350 -0.010 0.000 0.268 29 T C 1.780 176.498 174.700 0.030 0.000 1.044 29 T CA 1.353 63.469 62.100 0.027 0.000 1.139 29 T CB -0.481 68.399 68.868 0.021 0.000 0.867 29 T HN 0.737 nan 8.240 nan 0.000 0.454 30 K N 1.212 121.626 120.400 0.023 0.000 2.026 30 K HA -0.155 4.159 4.320 -0.010 0.000 0.208 30 K C 2.386 179.001 176.600 0.025 0.000 1.048 30 K CA 1.666 57.965 56.287 0.019 0.000 0.929 30 K CB -0.155 32.352 32.500 0.011 0.000 0.713 30 K HN 0.522 nan 8.250 nan 0.000 0.439 31 E N 0.399 120.616 120.200 0.028 0.000 2.106 31 E HA -0.181 4.163 4.350 -0.010 0.000 0.192 31 E C 1.960 178.623 176.600 0.104 0.000 0.984 31 E CA 0.887 57.310 56.400 0.040 0.000 0.806 31 E CB -0.050 29.663 29.700 0.020 0.000 0.750 31 E HN 0.189 nan 8.360 nan 0.000 0.458 32 L N 0.593 121.891 121.223 0.125 0.000 2.046 32 L HA -0.035 4.299 4.340 -0.010 0.000 0.208 32 L C 2.140 179.098 176.870 0.146 0.000 1.077 32 L CA 2.145 57.102 54.840 0.196 0.000 0.747 32 L CB -0.901 41.226 42.059 0.112 0.000 0.896 32 L HN 0.095 nan 8.230 nan 0.000 0.432 33 G N -1.891 106.959 108.800 0.083 0.000 2.418 33 G HA2 -0.251 3.704 3.960 -0.010 0.000 0.217 33 G HA3 -0.251 3.704 3.960 -0.010 0.000 0.217 33 G C 1.444 176.370 174.900 0.043 0.000 1.158 33 G CA 1.181 46.316 45.100 0.058 0.000 0.771 33 G HN 0.428 nan 8.290 nan 0.000 0.545 34 T N 0.826 115.398 114.554 0.030 0.000 2.708 34 T HA -0.120 4.224 4.350 -0.010 0.000 0.266 34 T C 2.570 177.260 174.700 -0.017 0.000 1.037 34 T CA 1.339 63.438 62.100 -0.001 0.000 1.146 34 T CB -0.282 68.577 68.868 -0.016 0.000 0.865 34 T HN 0.069 nan 8.240 nan 0.000 0.435 35 V N 1.533 121.440 119.914 -0.012 0.000 2.343 35 V HA -0.177 3.937 4.120 -0.010 0.000 0.247 35 V C 2.484 178.579 176.094 0.002 0.000 1.051 35 V CA 1.629 63.886 62.300 -0.072 0.000 1.036 35 V CB -0.635 31.049 31.823 -0.232 0.000 0.654 35 V HN 0.493 nan 8.190 nan 0.000 0.451 36 M N -0.800 118.844 119.600 0.073 0.000 2.149 36 M HA -0.195 4.279 4.480 -0.010 0.000 0.261 36 M C 2.452 178.777 176.300 0.042 0.000 1.064 36 M CA 1.836 57.185 55.300 0.080 0.000 1.102 36 M CB -0.475 32.183 32.600 0.096 0.000 1.369 36 M HN 0.204 nan 8.290 nan 0.000 0.408 37 R N -0.496 120.016 120.500 0.020 0.000 2.092 37 R HA -0.052 4.282 4.340 -0.010 0.000 0.231 37 R C 2.292 178.580 176.300 -0.020 0.000 1.119 37 R CA 1.452 57.554 56.100 0.003 0.000 0.970 37 R CB -0.318 29.981 30.300 -0.002 0.000 0.864 37 R HN 0.286 nan 8.270 nan 0.000 0.440 38 S N 0.992 116.666 115.700 -0.043 0.000 2.419 38 S HA -0.049 4.415 4.470 -0.010 0.000 0.233 38 S C 1.525 176.080 174.600 -0.075 0.000 1.016 38 S CA 0.892 59.041 58.200 -0.085 0.000 0.974 38 S CB 0.021 63.151 63.200 -0.115 0.000 0.786 38 S HN 0.249 nan 8.310 nan 0.000 0.492 39 L N 0.378 121.592 121.223 -0.014 0.000 2.653 39 L HA 0.301 4.635 4.340 -0.010 0.000 0.231 39 L C 1.422 178.327 176.870 0.058 0.000 1.153 39 L CA 0.182 55.047 54.840 0.041 0.000 0.933 39 L CB 0.001 42.121 42.059 0.102 0.000 1.175 39 L HN 0.442 nan 8.230 nan 0.000 0.473 40 G N -0.113 108.703 108.800 0.026 0.000 2.141 40 G HA2 -0.231 3.723 3.960 -0.010 0.000 0.231 40 G HA3 -0.231 3.723 3.960 -0.010 0.000 0.231 40 G C 0.035 174.959 174.900 0.039 0.000 0.984 40 G CA -0.330 44.788 45.100 0.031 0.000 0.660 40 G HN 0.424 nan 8.290 nan 0.000 0.525 41 Q N -0.508 119.318 119.800 0.043 0.000 2.365 41 Q HA 0.547 4.881 4.340 -0.010 0.000 0.269 41 Q C -0.795 175.226 176.000 0.035 0.000 1.061 41 Q CA -0.920 54.909 55.803 0.044 0.000 0.816 41 Q CB 1.620 30.393 28.738 0.059 0.000 1.325 41 Q HN 0.125 nan 8.270 nan 0.000 0.446 42 N N 3.082 121.800 118.700 0.030 0.000 2.800 42 N HA 0.271 5.005 4.740 -0.010 0.000 0.240 42 N C -2.556 172.969 175.510 0.026 0.000 1.096 42 N CA -1.767 51.297 53.050 0.024 0.000 0.877 42 N CB 0.894 39.392 38.487 0.018 0.000 1.138 42 N HN 0.297 nan 8.380 nan 0.000 0.509 43 P HA 0.145 nan 4.420 nan 0.000 0.275 43 P C -0.023 177.292 177.300 0.024 0.000 1.228 43 P CA -0.233 62.886 63.100 0.031 0.000 0.786 43 P CB 0.627 32.350 31.700 0.039 0.000 0.927 44 T N -1.688 112.879 114.554 0.021 0.000 2.813 44 T HA 0.031 4.375 4.350 -0.010 0.000 0.297 44 T C 1.252 175.963 174.700 0.017 0.000 1.036 44 T CA -0.288 61.822 62.100 0.017 0.000 1.044 44 T CB 0.798 69.675 68.868 0.014 0.000 0.993 44 T HN 0.563 nan 8.240 nan 0.000 0.535 45 E N 0.942 121.151 120.200 0.014 0.000 2.049 45 E HA -0.224 4.120 4.350 -0.010 0.000 0.198 45 E C 2.327 178.935 176.600 0.014 0.000 1.007 45 E CA 1.425 57.834 56.400 0.014 0.000 0.809 45 E CB -0.643 29.064 29.700 0.011 0.000 0.749 45 E HN 0.836 nan 8.360 nan 0.000 0.450 46 A N 0.943 123.770 122.820 0.012 0.000 1.969 46 A HA -0.224 4.090 4.320 -0.010 0.000 0.218 46 A C 2.061 179.652 177.584 0.012 0.000 1.169 46 A CA 1.591 53.634 52.037 0.010 0.000 0.635 46 A CB -0.571 18.434 19.000 0.009 0.000 0.810 46 A HN 0.491 nan 8.150 nan 0.000 0.445 47 E N 0.082 120.290 120.200 0.014 0.000 2.051 47 E HA -0.192 4.152 4.350 -0.010 0.000 0.192 47 E C 1.915 178.525 176.600 0.017 0.000 0.991 47 E CA 1.278 57.687 56.400 0.016 0.000 0.799 47 E CB -0.235 29.477 29.700 0.020 0.000 0.748 47 E HN 0.637 nan 8.360 nan 0.000 0.449 48 L N 0.446 121.682 121.223 0.021 0.000 2.012 48 L HA -0.226 4.108 4.340 -0.010 0.000 0.210 48 L C 2.868 179.748 176.870 0.016 0.000 1.073 48 L CA 1.441 56.294 54.840 0.023 0.000 0.748 48 L CB -0.408 41.667 42.059 0.027 0.000 0.891 48 L HN 0.215 nan 8.230 nan 0.000 0.431 49 Q N 0.095 119.903 119.800 0.014 0.000 2.079 49 Q HA -0.188 4.146 4.340 -0.010 0.000 0.200 49 Q C 1.748 177.752 176.000 0.007 0.000 0.974 49 Q CA 1.649 57.458 55.803 0.011 0.000 0.840 49 Q CB -0.063 28.680 28.738 0.010 0.000 0.898 49 Q HN 0.369 nan 8.270 nan 0.000 0.430 50 D N -0.663 119.741 120.400 0.006 0.000 2.117 50 D HA -0.146 4.488 4.640 -0.010 0.000 0.197 50 D C 1.790 178.090 176.300 -0.000 0.000 0.987 50 D CA 1.303 55.304 54.000 0.003 0.000 0.829 50 D CB -0.144 40.658 40.800 0.004 0.000 0.961 50 D HN 0.351 nan 8.370 nan 0.000 0.460 51 M N -0.068 119.533 119.600 0.002 0.000 2.086 51 M HA -0.085 4.390 4.480 -0.010 0.000 0.261 51 M C 2.293 178.588 176.300 -0.009 0.000 1.067 51 M CA 1.076 56.373 55.300 -0.004 0.000 1.116 51 M CB -0.175 32.426 32.600 0.002 0.000 1.348 51 M HN -0.033 nan 8.290 nan 0.000 0.407 52 I N 0.523 121.092 120.570 -0.002 0.000 2.208 52 I HA -0.329 3.835 4.170 -0.010 0.000 0.245 52 I C 1.962 178.078 176.117 -0.003 0.000 1.097 52 I CA 1.065 62.365 61.300 0.000 0.000 1.363 52 I CB -0.659 37.347 38.000 0.009 0.000 1.051 52 I HN 0.357 nan 8.210 nan 0.000 0.413 53 N N 0.699 119.397 118.700 -0.002 0.000 2.149 53 N HA -0.185 4.549 4.740 -0.010 0.000 0.188 53 N C 1.713 177.217 175.510 -0.011 0.000 1.019 53 N CA 1.118 54.165 53.050 -0.004 0.000 0.857 53 N CB -0.312 38.173 38.487 -0.003 0.000 0.997 53 N HN 0.329 nan 8.380 nan 0.000 0.426 54 E N 0.139 120.330 120.200 -0.016 0.000 2.204 54 E HA -0.076 4.268 4.350 -0.010 0.000 0.195 54 E C 1.660 178.241 176.600 -0.032 0.000 0.990 54 E CA 0.699 57.085 56.400 -0.023 0.000 0.821 54 E CB 0.014 29.698 29.700 -0.027 0.000 0.750 54 E HN 0.435 nan 8.360 nan 0.000 0.477 55 V N -1.631 118.264 119.914 -0.033 0.000 3.528 55 V HA 0.179 4.293 4.120 -0.010 0.000 0.294 55 V C 0.516 176.595 176.094 -0.025 0.000 1.404 55 V CA -0.141 62.134 62.300 -0.042 0.000 1.065 55 V CB 0.269 32.057 31.823 -0.059 0.000 0.904 55 V HN -0.177 nan 8.190 nan 0.000 0.435 56 D N 1.728 122.120 120.400 -0.013 0.000 2.558 56 D HA 0.492 5.126 4.640 -0.010 0.000 0.221 56 D C 1.452 177.748 176.300 -0.007 0.000 1.143 56 D CA 0.608 54.607 54.000 -0.002 0.000 1.010 56 D CB 0.981 41.784 40.800 0.005 0.000 1.068 56 D HN 0.370 nan 8.370 nan 0.000 0.511 57 A N 2.972 125.784 122.820 -0.014 0.000 1.978 57 A HA -0.195 4.119 4.320 -0.010 0.000 0.220 57 A C 1.690 179.269 177.584 -0.010 0.000 1.170 57 A CA 1.650 53.677 52.037 -0.017 0.000 0.636 57 A CB -0.186 18.798 19.000 -0.026 0.000 0.810 57 A HN 0.566 nan 8.150 nan 0.000 0.448 58 D N -2.304 118.094 120.400 -0.003 0.000 2.339 58 D HA 0.262 4.896 4.640 -0.010 0.000 0.217 58 D C 1.152 177.454 176.300 0.004 0.000 1.050 58 D CA 0.805 54.805 54.000 0.001 0.000 0.856 58 D CB -0.711 40.092 40.800 0.004 0.000 0.922 58 D HN 0.762 nan 8.370 nan 0.000 0.518 59 G N 1.890 110.692 108.800 0.004 0.000 2.168 59 G HA2 -0.390 3.564 3.960 -0.010 0.000 0.257 59 G HA3 -0.390 3.564 3.960 -0.010 0.000 0.257 59 G C 0.804 175.709 174.900 0.009 0.000 0.997 59 G CA 0.577 45.680 45.100 0.005 0.000 0.708 59 G HN 0.595 nan 8.290 nan 0.000 0.520 60 N N 0.371 119.079 118.700 0.013 0.000 2.398 60 N HA 0.330 5.064 4.740 -0.010 0.000 0.188 60 N C 1.706 177.227 175.510 0.019 0.000 1.122 60 N CA 0.994 54.054 53.050 0.017 0.000 0.866 60 N CB -0.271 38.229 38.487 0.021 0.000 0.970 60 N HN 1.611 nan 8.380 nan 0.000 0.462 61 G N -0.661 108.150 108.800 0.018 0.000 2.176 61 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.253 61 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.253 61 G C 0.119 175.034 174.900 0.024 0.000 0.979 61 G CA 0.785 45.895 45.100 0.018 0.000 0.641 61 G HN 0.912 nan 8.290 nan 0.000 0.530 62 T N -1.783 112.791 114.554 0.033 0.000 2.865 62 T HA 0.747 5.091 4.350 -0.010 0.000 0.294 62 T C -0.360 174.379 174.700 0.065 0.000 1.119 62 T CA -0.846 61.281 62.100 0.044 0.000 1.007 62 T CB 2.358 71.254 68.868 0.048 0.000 1.225 62 T HN 0.619 nan 8.240 nan 0.000 0.515 63 I N 2.846 123.472 120.570 0.092 0.000 2.330 63 I HA 0.344 4.508 4.170 -0.010 0.000 0.289 63 I C -0.118 176.156 176.117 0.262 0.000 1.001 63 I CA -0.829 60.558 61.300 0.146 0.000 1.193 63 I CB 1.050 39.147 38.000 0.162 0.000 1.345 63 I HN 0.774 nan 8.210 nan 0.000 0.461 64 D N 5.066 125.587 120.400 0.201 0.000 2.423 64 D HA 0.037 4.671 4.640 -0.010 0.000 0.255 64 D C 0.801 177.123 176.300 0.038 0.000 1.174 64 D CA -0.491 53.630 54.000 0.201 0.000 1.008 64 D CB 0.767 41.625 40.800 0.098 0.000 1.101 64 D HN 0.385 nan 8.370 nan 0.000 0.516 65 F N 0.559 120.204 119.950 -0.509 0.000 2.134 65 F HA 0.048 4.569 4.527 -0.011 0.000 0.299 65 F C -1.125 174.531 175.800 -0.240 0.000 1.097 65 F CA 0.592 58.108 58.000 -0.806 0.000 1.264 65 F CB -1.370 37.027 39.000 -1.004 0.000 1.001 65 F HN 0.262 nan 8.300 nan 0.000 0.479 66 P HA -0.200 nan 4.420 nan 0.000 0.216 66 P C 1.298 178.449 177.300 -0.249 0.000 1.153 66 P CA 2.246 65.175 63.100 -0.284 0.000 0.858 66 P CB -0.082 31.549 31.700 -0.115 0.000 0.789 67 E N -1.892 118.228 120.200 -0.133 0.000 2.072 67 E HA -0.166 4.178 4.350 -0.010 0.000 0.191 67 E C 1.815 178.363 176.600 -0.088 0.000 0.985 67 E CA 0.726 57.078 56.400 -0.081 0.000 0.801 67 E CB -0.605 29.092 29.700 -0.006 0.000 0.750 67 E HN 0.203 nan 8.360 nan 0.000 0.452 68 F N 1.172 120.986 119.950 -0.226 0.000 2.134 68 F HA -0.191 4.330 4.527 -0.010 0.000 0.299 68 F C 2.083 177.657 175.800 -0.377 0.000 1.097 68 F CA 0.934 58.809 58.000 -0.207 0.000 1.264 68 F CB -0.081 38.941 39.000 0.037 0.000 1.001 68 F HN 0.012 nan 8.300 nan 0.000 0.479 69 L N 0.103 121.058 121.223 -0.447 0.000 2.017 69 L HA -0.175 4.160 4.340 -0.010 0.000 0.208 69 L C 2.265 178.895 176.870 -0.399 0.000 1.073 69 L CA 2.474 56.994 54.840 -0.534 0.000 0.745 69 L CB -1.361 40.255 42.059 -0.739 0.000 0.894 69 L HN 0.160 nan 8.230 nan 0.000 0.432 70 T N 0.131 114.502 114.554 -0.306 0.000 2.720 70 T HA -0.256 4.088 4.350 -0.010 0.000 0.268 70 T C 1.909 176.458 174.700 -0.251 0.000 1.037 70 T CA 1.911 63.879 62.100 -0.221 0.000 1.144 70 T CB -0.350 68.421 68.868 -0.162 0.000 0.864 70 T HN 0.395 nan 8.240 nan 0.000 0.444 71 M N 0.545 119.959 119.600 -0.310 0.000 2.086 71 M HA -0.046 4.428 4.480 -0.010 0.000 0.261 71 M C 1.895 177.941 176.300 -0.424 0.000 1.067 71 M CA 1.789 56.889 55.300 -0.333 0.000 1.116 71 M CB -0.572 31.814 32.600 -0.356 0.000 1.348 71 M HN 0.168 nan 8.290 nan 0.000 0.407 72 M N -0.004 119.208 119.600 -0.647 0.000 2.319 72 M HA -0.009 4.465 4.480 -0.010 0.000 0.265 72 M C 2.233 178.185 176.300 -0.580 0.000 1.068 72 M CA 1.447 56.251 55.300 -0.828 0.000 1.118 72 M CB -1.562 30.103 32.600 -1.559 0.000 1.395 72 M HN 0.440 nan 8.290 nan 0.000 0.435 73 A N -0.181 122.410 122.820 -0.383 0.000 2.072 73 A HA -0.010 4.304 4.320 -0.010 0.000 0.216 73 A C 1.505 179.038 177.584 -0.084 0.000 1.156 73 A CA -0.010 51.958 52.037 -0.116 0.000 0.701 73 A CB -0.331 18.638 19.000 -0.052 0.000 0.816 73 A HN 0.405 nan 8.150 nan 0.000 0.458 74 R N 0.801 121.223 120.500 -0.130 0.000 2.640 74 R HA 0.080 4.414 4.340 -0.010 0.000 0.270 74 R C -0.147 176.115 176.300 -0.062 0.000 1.024 74 R CA 0.102 56.147 56.100 -0.092 0.000 1.085 74 R CB 0.221 30.454 30.300 -0.111 0.000 0.963 74 R HN 0.229 nan 8.270 nan 0.000 0.426 75 K N 4.456 124.831 120.400 -0.042 0.000 2.316 75 K HA 0.126 4.440 4.320 -0.010 0.000 0.289 75 K C -0.421 176.159 176.600 -0.033 0.000 1.070 75 K CA 0.150 56.420 56.287 -0.028 0.000 0.928 75 K CB 0.619 33.108 32.500 -0.019 0.000 1.039 75 K HN 0.486 nan 8.250 nan 0.000 0.480 76 M N 2.975 122.557 119.600 -0.031 0.000 2.727 76 M HA 0.408 4.882 4.480 -0.010 0.000 0.300 76 M C -1.193 175.092 176.300 -0.024 0.000 1.246 76 M CA -0.907 54.372 55.300 -0.034 0.000 0.835 76 M CB 2.152 34.724 32.600 -0.046 0.000 1.755 76 M HN 0.368 nan 8.290 nan 0.000 0.473 77 K N 0.797 121.182 120.400 -0.024 0.000 2.316 77 K HA 0.360 4.674 4.320 -0.010 0.000 0.251 77 K C -1.384 175.206 176.600 -0.017 0.000 0.934 77 K CA -0.678 55.599 56.287 -0.017 0.000 0.802 77 K CB 1.286 33.777 32.500 -0.016 0.000 1.171 77 K HN 0.620 nan 8.250 nan 0.000 0.426 78 D N 1.561 121.955 120.400 -0.011 0.000 2.705 78 D HA -0.138 4.496 4.640 -0.010 0.000 0.240 78 D C 0.819 177.114 176.300 -0.008 0.000 1.137 78 D CA 1.485 55.481 54.000 -0.007 0.000 0.677 78 D CB -1.157 39.639 40.800 -0.006 0.000 1.049 78 D HN 0.838 nan 8.370 nan 0.000 0.427 79 T N -3.409 111.139 114.554 -0.009 0.000 3.035 79 T HA -0.055 4.289 4.350 -0.010 0.000 0.268 79 T C 0.847 175.548 174.700 0.002 0.000 1.109 79 T CA 1.092 63.185 62.100 -0.012 0.000 1.119 79 T CB -0.025 68.834 68.868 -0.014 0.000 0.900 79 T HN 0.268 nan 8.240 nan 0.000 0.503 80 D N 0.732 121.138 120.400 0.011 0.000 3.059 80 D HA -0.221 4.413 4.640 -0.010 0.000 0.220 80 D C 1.356 177.679 176.300 0.037 0.000 1.169 80 D CA 0.911 54.926 54.000 0.025 0.000 0.902 80 D CB -1.835 38.981 40.800 0.028 0.000 1.116 80 D HN 0.662 nan 8.370 nan 0.000 0.417 81 S N -0.327 115.391 115.700 0.030 0.000 2.368 81 S HA -0.266 4.198 4.470 -0.010 0.000 0.225 81 S C 1.840 176.471 174.600 0.051 0.000 1.030 81 S CA 1.413 59.636 58.200 0.037 0.000 0.999 81 S CB -0.109 63.103 63.200 0.021 0.000 0.844 81 S HN 0.517 nan 8.310 nan 0.000 0.459 82 E N 1.195 121.423 120.200 0.046 0.000 2.072 82 E HA -0.191 4.153 4.350 -0.010 0.000 0.191 82 E C 2.293 178.951 176.600 0.097 0.000 0.985 82 E CA 1.171 57.608 56.400 0.062 0.000 0.801 82 E CB -0.224 29.504 29.700 0.048 0.000 0.750 82 E HN 0.632 nan 8.360 nan 0.000 0.452 83 E N 0.429 120.676 120.200 0.080 0.000 2.106 83 E HA -0.199 4.145 4.350 -0.010 0.000 0.192 83 E C 1.812 178.479 176.600 0.111 0.000 0.984 83 E CA 0.865 57.316 56.400 0.085 0.000 0.806 83 E CB 0.096 29.830 29.700 0.058 0.000 0.750 83 E HN 0.317 nan 8.360 nan 0.000 0.458 84 E N 0.473 120.739 120.200 0.109 0.000 2.106 84 E HA -0.131 4.213 4.350 -0.010 0.000 0.192 84 E C 2.327 179.044 176.600 0.194 0.000 0.984 84 E CA 0.659 57.139 56.400 0.134 0.000 0.806 84 E CB -0.137 29.631 29.700 0.113 0.000 0.750 84 E HN 0.409 nan 8.360 nan 0.000 0.458 85 I N 0.786 121.472 120.570 0.193 0.000 2.252 85 I HA -0.249 3.915 4.170 -0.010 0.000 0.245 85 I C 2.835 179.228 176.117 0.460 0.000 1.102 85 I CA 0.893 62.361 61.300 0.279 0.000 1.385 85 I CB -0.260 37.822 38.000 0.136 0.000 1.064 85 I HN 0.014 nan 8.210 nan 0.000 0.414 86 R N 1.155 121.874 120.500 0.364 0.000 2.083 86 R HA -0.265 4.070 4.340 -0.010 0.000 0.237 86 R C 2.222 178.668 176.300 0.242 0.000 1.137 86 R CA 2.188 58.472 56.100 0.307 0.000 0.951 86 R CB -0.243 30.139 30.300 0.136 0.000 0.851 86 R HN 0.386 nan 8.270 nan 0.000 0.434 87 E N -0.376 119.948 120.200 0.207 0.000 2.072 87 E HA -0.157 4.187 4.350 -0.010 0.000 0.191 87 E C 1.792 178.535 176.600 0.239 0.000 0.985 87 E CA 1.099 57.605 56.400 0.176 0.000 0.801 87 E CB -0.112 29.667 29.700 0.133 0.000 0.750 87 E HN 0.490 nan 8.360 nan 0.000 0.452 88 A N 0.532 123.550 122.820 0.329 0.000 1.972 88 A HA -0.181 4.133 4.320 -0.010 0.000 0.219 88 A C 1.956 179.825 177.584 0.475 0.000 1.169 88 A CA 1.135 53.422 52.037 0.417 0.000 0.635 88 A CB -0.909 18.403 19.000 0.520 0.000 0.810 88 A HN 0.528 nan 8.150 nan 0.000 0.446 89 F N 1.007 121.067 119.950 0.184 0.000 2.192 89 F HA -0.233 4.293 4.527 -0.001 0.000 0.301 89 F C 2.282 178.067 175.800 -0.024 0.000 1.079 89 F CA 1.864 59.722 58.000 -0.235 0.000 1.303 89 F CB -0.191 38.697 39.000 -0.186 0.000 1.024 89 F HN 0.178 nan 8.300 nan 0.000 0.494 90 R N -0.242 120.309 120.500 0.084 0.000 2.120 90 R HA -0.134 4.200 4.340 -0.010 0.000 0.234 90 R C 2.227 178.490 176.300 -0.062 0.000 1.123 90 R CA 1.751 57.836 56.100 -0.025 0.000 0.975 90 R CB -0.751 29.572 30.300 0.039 0.000 0.866 90 R HN 0.449 nan 8.270 nan 0.000 0.446 91 V N -2.415 117.502 119.914 0.004 0.000 2.719 91 V HA -0.076 4.039 4.120 -0.010 0.000 0.252 91 V C 1.722 177.722 176.094 -0.156 0.000 1.065 91 V CA 1.226 63.485 62.300 -0.069 0.000 1.086 91 V CB -0.673 31.093 31.823 -0.094 0.000 0.700 91 V HN 0.003 nan 8.190 nan 0.000 0.467 92 F N 1.424 121.242 119.950 -0.220 0.000 2.098 92 F HA 0.118 4.644 4.527 -0.002 0.000 0.294 92 F C 1.639 177.224 175.800 -0.358 0.000 1.107 92 F CA 1.689 59.528 58.000 -0.268 0.000 1.234 92 F CB -0.382 38.388 39.000 -0.385 0.000 1.002 92 F HN 0.231 nan 8.300 nan 0.000 0.472 93 D N 0.682 120.827 120.400 -0.425 0.000 2.713 93 D HA 0.007 4.641 4.640 -0.010 0.000 0.229 93 D C 1.406 177.572 176.300 -0.224 0.000 1.136 93 D CA 0.130 53.871 54.000 -0.431 0.000 1.010 93 D CB -0.124 40.187 40.800 -0.816 0.000 1.084 93 D HN 0.107 nan 8.370 nan 0.000 0.495 94 K N 0.829 121.142 120.400 -0.146 0.000 2.147 94 K HA -0.158 4.156 4.320 -0.010 0.000 0.205 94 K C 0.893 177.442 176.600 -0.084 0.000 1.049 94 K CA 1.379 57.602 56.287 -0.107 0.000 0.936 94 K CB 0.217 32.648 32.500 -0.117 0.000 0.722 94 K HN 0.284 nan 8.250 nan 0.000 0.446 95 D N -1.082 119.275 120.400 -0.072 0.000 2.349 95 D HA 0.017 4.651 4.640 -0.010 0.000 0.224 95 D C 0.978 177.260 176.300 -0.031 0.000 1.029 95 D CA 0.766 54.740 54.000 -0.043 0.000 0.879 95 D CB -0.041 40.743 40.800 -0.026 0.000 0.906 95 D HN 0.349 nan 8.370 nan 0.000 0.528 96 G N 1.876 110.646 108.800 -0.049 0.000 2.168 96 G HA2 -0.401 3.553 3.960 -0.010 0.000 0.257 96 G HA3 -0.401 3.553 3.960 -0.010 0.000 0.257 96 G C 0.828 175.727 174.900 -0.001 0.000 0.997 96 G CA 0.590 45.672 45.100 -0.030 0.000 0.708 96 G HN 0.602 nan 8.290 nan 0.000 0.520 97 N N 0.409 119.121 118.700 0.020 0.000 2.461 97 N HA 0.308 5.042 4.740 -0.010 0.000 0.188 97 N C 1.708 177.232 175.510 0.022 0.000 1.134 97 N CA 1.047 54.140 53.050 0.071 0.000 0.878 97 N CB -0.333 38.240 38.487 0.142 0.000 0.972 97 N HN 1.619 nan 8.380 nan 0.000 0.456 98 G N -1.102 107.679 108.800 -0.031 0.000 2.176 98 G HA2 -0.265 3.689 3.960 -0.010 0.000 0.253 98 G HA3 -0.265 3.689 3.960 -0.010 0.000 0.253 98 G C -0.593 174.124 174.900 -0.305 0.000 0.979 98 G CA 0.514 45.525 45.100 -0.150 0.000 0.641 98 G HN 0.437 nan 8.290 nan 0.000 0.530 99 Y N -0.496 119.910 120.300 0.177 0.000 2.499 99 Y HA 0.695 5.236 4.550 -0.015 0.000 0.347 99 Y C 0.535 176.465 175.900 0.050 0.000 0.987 99 Y CA -1.348 56.845 58.100 0.155 0.000 1.044 99 Y CB 1.419 39.937 38.460 0.096 0.000 1.245 99 Y HN 0.075 nan 8.280 nan 0.000 0.461 100 I N 2.932 123.627 120.570 0.208 0.000 2.297 100 I HA 0.256 4.420 4.170 -0.010 0.000 0.291 100 I C 0.247 176.446 176.117 0.136 0.000 1.033 100 I CA -0.439 60.922 61.300 0.101 0.000 1.253 100 I CB 0.779 38.839 38.000 0.101 0.000 1.396 100 I HN 0.676 nan 8.210 nan 0.000 0.476 101 S N 4.901 120.659 115.700 0.096 0.000 2.624 101 S HA 0.420 4.884 4.470 -0.010 0.000 0.263 101 S C 1.331 175.979 174.600 0.080 0.000 1.287 101 S CA -0.135 58.111 58.200 0.076 0.000 0.990 101 S CB 1.625 64.853 63.200 0.046 0.000 0.950 101 S HN 0.687 nan 8.310 nan 0.000 0.561 102 A N 1.447 124.305 122.820 0.063 0.000 1.883 102 A HA 0.084 4.398 4.320 -0.010 0.000 0.217 102 A C 2.431 180.050 177.584 0.059 0.000 1.186 102 A CA 2.055 54.130 52.037 0.063 0.000 0.624 102 A CB -1.787 17.240 19.000 0.045 0.000 0.822 102 A HN 1.380 nan 8.150 nan 0.000 0.444 103 A N -0.453 122.391 122.820 0.040 0.000 1.902 103 A HA -0.186 4.128 4.320 -0.010 0.000 0.217 103 A C 1.938 179.549 177.584 0.044 0.000 1.181 103 A CA 1.740 53.796 52.037 0.032 0.000 0.623 103 A CB -0.560 18.443 19.000 0.005 0.000 0.818 103 A HN 0.644 nan 8.150 nan 0.000 0.443 104 E N -0.884 119.339 120.200 0.039 0.000 2.077 104 E HA -0.189 4.155 4.350 -0.010 0.000 0.193 104 E C 1.952 178.606 176.600 0.090 0.000 0.989 104 E CA 1.236 57.661 56.400 0.041 0.000 0.800 104 E CB -0.231 29.482 29.700 0.023 0.000 0.746 104 E HN 0.506 nan 8.360 nan 0.000 0.452 105 L N 1.315 122.618 121.223 0.134 0.000 2.017 105 L HA -0.165 4.169 4.340 -0.010 0.000 0.208 105 L C 2.346 179.278 176.870 0.104 0.000 1.073 105 L CA 1.760 56.715 54.840 0.191 0.000 0.745 105 L CB -0.359 41.829 42.059 0.216 0.000 0.894 105 L HN -0.074 nan 8.230 nan 0.000 0.432 106 R N -1.683 118.868 120.500 0.085 0.000 2.091 106 R HA -0.278 4.056 4.340 -0.010 0.000 0.238 106 R C 2.456 178.781 176.300 0.041 0.000 1.136 106 R CA 1.881 58.015 56.100 0.057 0.000 0.959 106 R CB -0.466 29.866 30.300 0.053 0.000 0.856 106 R HN 0.654 nan 8.270 nan 0.000 0.437 107 H N -0.313 118.726 119.070 -0.050 0.000 2.321 107 H HA -0.058 4.492 4.556 -0.011 0.000 0.300 107 H C 1.820 177.070 175.328 -0.130 0.000 1.087 107 H CA 2.107 58.106 56.048 -0.080 0.000 1.319 107 H CB -0.090 29.623 29.762 -0.083 0.000 1.379 107 H HN 0.034 nan 8.280 nan 0.000 0.501 108 V N 0.554 120.325 119.914 -0.239 0.000 2.358 108 V HA -0.254 3.860 4.120 -0.010 0.000 0.246 108 V C 2.483 178.405 176.094 -0.287 0.000 1.047 108 V CA 1.729 63.777 62.300 -0.420 0.000 1.035 108 V CB -0.470 30.881 31.823 -0.786 0.000 0.658 108 V HN 0.488 nan 8.190 nan 0.000 0.452 109 M N -0.321 119.190 119.600 -0.149 0.000 2.159 109 M HA -0.148 4.326 4.480 -0.010 0.000 0.263 109 M C 2.288 178.530 176.300 -0.096 0.000 1.063 109 M CA 1.847 57.105 55.300 -0.070 0.000 1.110 109 M CB -1.562 31.043 32.600 0.008 0.000 1.374 109 M HN 0.384 nan 8.290 nan 0.000 0.411 110 T N 0.915 115.399 114.554 -0.116 0.000 2.720 110 T HA -0.142 4.202 4.350 -0.010 0.000 0.268 110 T C 1.608 176.215 174.700 -0.155 0.000 1.037 110 T CA 1.678 63.709 62.100 -0.116 0.000 1.144 110 T CB -0.487 68.316 68.868 -0.107 0.000 0.864 110 T HN 0.508 nan 8.240 nan 0.000 0.444 111 N N 0.580 119.138 118.700 -0.238 0.000 2.166 111 N HA -0.055 4.679 4.740 -0.010 0.000 0.186 111 N C 1.088 176.499 175.510 -0.165 0.000 1.019 111 N CA 0.601 53.517 53.050 -0.222 0.000 0.856 111 N CB -0.145 38.165 38.487 -0.295 0.000 0.993 111 N HN 0.146 nan 8.380 nan 0.000 0.426 112 L N -0.369 120.760 121.223 -0.156 0.000 2.551 112 L HA 0.129 4.463 4.340 -0.010 0.000 0.228 112 L C 1.426 178.228 176.870 -0.113 0.000 1.153 112 L CA 0.772 55.532 54.840 -0.134 0.000 0.851 112 L CB -0.825 41.169 42.059 -0.109 0.000 0.959 112 L HN 0.290 nan 8.230 nan 0.000 0.451 113 G N -1.469 107.273 108.800 -0.098 0.000 2.141 113 G HA2 -0.154 3.800 3.960 -0.010 0.000 0.164 113 G HA3 -0.154 3.800 3.960 -0.010 0.000 0.164 113 G C 0.167 175.033 174.900 -0.057 0.000 1.009 113 G CA -0.420 44.634 45.100 -0.077 0.000 0.677 113 G HN 0.250 nan 8.290 nan 0.000 0.508 114 E N -0.001 120.167 120.200 -0.053 0.000 2.239 114 E HA 0.614 4.958 4.350 -0.010 0.000 0.261 114 E C 0.119 176.701 176.600 -0.029 0.000 1.016 114 E CA -0.665 55.715 56.400 -0.033 0.000 0.882 114 E CB 1.067 30.756 29.700 -0.020 0.000 1.190 114 E HN 0.198 nan 8.360 nan 0.000 0.415 115 K N 1.499 121.888 120.400 -0.017 0.000 3.146 115 K HA 0.320 4.634 4.320 -0.010 0.000 0.168 115 K C -0.393 176.206 176.600 -0.003 0.000 1.075 115 K CA -0.135 56.145 56.287 -0.012 0.000 0.843 115 K CB 0.392 32.885 32.500 -0.012 0.000 1.002 115 K HN 0.313 nan 8.250 nan 0.000 0.597 116 L N 1.693 122.918 121.223 0.002 0.000 2.461 116 L HA 0.108 4.442 4.340 -0.010 0.000 0.272 116 L C 1.374 178.251 176.870 0.012 0.000 1.197 116 L CA 0.136 54.983 54.840 0.011 0.000 0.836 116 L CB 0.333 42.404 42.059 0.020 0.000 1.105 116 L HN 0.395 nan 8.230 nan 0.000 0.477 117 T N -2.521 112.040 114.554 0.013 0.000 2.788 117 T HA 0.067 4.411 4.350 -0.010 0.000 0.287 117 T C 0.750 175.460 174.700 0.017 0.000 1.007 117 T CA -0.783 61.325 62.100 0.012 0.000 1.005 117 T CB 1.013 69.887 68.868 0.010 0.000 1.012 117 T HN 0.510 nan 8.240 nan 0.000 0.530 118 D N 0.691 121.100 120.400 0.015 0.000 2.123 118 D HA -0.074 4.560 4.640 -0.010 0.000 0.196 118 D C 2.005 178.316 176.300 0.019 0.000 0.992 118 D CA 1.375 55.385 54.000 0.017 0.000 0.833 118 D CB -0.238 40.571 40.800 0.014 0.000 0.954 118 D HN 0.739 nan 8.370 nan 0.000 0.455 119 E N 0.805 121.014 120.200 0.016 0.000 2.110 119 E HA -0.137 4.208 4.350 -0.010 0.000 0.193 119 E C 2.017 178.629 176.600 0.021 0.000 0.988 119 E CA 0.860 57.270 56.400 0.016 0.000 0.804 119 E CB -0.107 29.601 29.700 0.013 0.000 0.745 119 E HN 0.423 nan 8.360 nan 0.000 0.458 120 E N 0.005 120.218 120.200 0.022 0.000 2.072 120 E HA -0.128 4.216 4.350 -0.010 0.000 0.191 120 E C 2.114 178.736 176.600 0.036 0.000 0.985 120 E CA 1.087 57.502 56.400 0.026 0.000 0.801 120 E CB 0.023 29.738 29.700 0.025 0.000 0.750 120 E HN 0.061 nan 8.360 nan 0.000 0.452 121 V N 2.102 122.039 119.914 0.038 0.000 2.287 121 V HA -0.267 3.847 4.120 -0.010 0.000 0.248 121 V C 1.693 177.817 176.094 0.050 0.000 1.053 121 V CA 2.057 64.388 62.300 0.050 0.000 1.027 121 V CB -0.466 31.386 31.823 0.048 0.000 0.646 121 V HN 0.202 nan 8.190 nan 0.000 0.447 122 D N -0.429 119.994 120.400 0.038 0.000 2.117 122 D HA -0.176 4.458 4.640 -0.010 0.000 0.197 122 D C 2.185 178.506 176.300 0.035 0.000 0.987 122 D CA 1.455 55.476 54.000 0.035 0.000 0.829 122 D CB -0.179 40.637 40.800 0.025 0.000 0.961 122 D HN 0.521 nan 8.370 nan 0.000 0.460 123 E N 0.216 120.435 120.200 0.032 0.000 2.072 123 E HA -0.094 4.250 4.350 -0.010 0.000 0.191 123 E C 2.110 178.732 176.600 0.036 0.000 0.985 123 E CA 0.837 57.255 56.400 0.029 0.000 0.801 123 E CB -0.141 29.573 29.700 0.024 0.000 0.750 123 E HN 0.211 nan 8.360 nan 0.000 0.452 124 M N -0.219 119.409 119.600 0.046 0.000 2.117 124 M HA -0.155 4.319 4.480 -0.010 0.000 0.262 124 M C 1.851 178.191 176.300 0.066 0.000 1.065 124 M CA 1.015 56.350 55.300 0.057 0.000 1.114 124 M CB -0.222 32.424 32.600 0.077 0.000 1.361 124 M HN 0.204 nan 8.290 nan 0.000 0.408 125 I N -0.126 120.486 120.570 0.070 0.000 2.179 125 I HA -0.271 3.893 4.170 -0.010 0.000 0.242 125 I C 2.501 178.653 176.117 0.059 0.000 1.088 125 I CA 1.574 62.919 61.300 0.075 0.000 1.357 125 I CB -1.159 36.883 38.000 0.071 0.000 1.051 125 I HN 0.299 nan 8.210 nan 0.000 0.409 126 R N 1.419 121.946 120.500 0.044 0.000 2.081 126 R HA -0.166 4.168 4.340 -0.010 0.000 0.235 126 R C 2.145 178.464 176.300 0.031 0.000 1.131 126 R CA 1.541 57.661 56.100 0.034 0.000 0.960 126 R CB -0.264 30.051 30.300 0.026 0.000 0.856 126 R HN 0.386 nan 8.270 nan 0.000 0.436 127 E N -0.414 119.804 120.200 0.030 0.000 2.110 127 E HA -0.183 4.161 4.350 -0.010 0.000 0.193 127 E C 1.867 178.480 176.600 0.022 0.000 0.988 127 E CA 1.253 57.666 56.400 0.022 0.000 0.804 127 E CB -0.171 29.540 29.700 0.018 0.000 0.745 127 E HN 0.520 nan 8.360 nan 0.000 0.458 128 A N 1.447 124.289 122.820 0.036 0.000 2.014 128 A HA -0.133 4.182 4.320 -0.010 0.000 0.218 128 A C 1.328 178.940 177.584 0.047 0.000 1.163 128 A CA 0.856 52.917 52.037 0.040 0.000 0.652 128 A CB -0.061 18.981 19.000 0.070 0.000 0.808 128 A HN 0.068 nan 8.150 nan 0.000 0.449 129 D N 0.727 121.158 120.400 0.051 0.000 2.671 129 D HA 0.149 4.783 4.640 -0.010 0.000 0.228 129 D C 1.225 177.547 176.300 0.036 0.000 1.102 129 D CA -0.138 53.894 54.000 0.053 0.000 1.044 129 D CB -0.673 40.158 40.800 0.051 0.000 1.113 129 D HN 0.573 nan 8.370 nan 0.000 0.480 130 I N -1.401 119.187 120.570 0.030 0.000 2.676 130 I HA -0.049 4.115 4.170 -0.010 0.000 0.259 130 I C 1.201 177.330 176.117 0.020 0.000 1.194 130 I CA 0.676 61.987 61.300 0.018 0.000 1.473 130 I CB -0.157 37.847 38.000 0.007 0.000 1.096 130 I HN -0.011 nan 8.210 nan 0.000 0.443 131 D N 1.457 121.875 120.400 0.030 0.000 2.355 131 D HA 0.067 4.701 4.640 -0.010 0.000 0.218 131 D C 1.761 178.076 176.300 0.026 0.000 1.004 131 D CA 0.675 54.693 54.000 0.029 0.000 0.880 131 D CB -0.260 40.564 40.800 0.039 0.000 0.911 131 D HN 0.492 nan 8.370 nan 0.000 0.528 132 G N 1.524 110.339 108.800 0.025 0.000 2.153 132 G HA2 -0.317 3.638 3.960 -0.010 0.000 0.252 132 G HA3 -0.317 3.638 3.960 -0.010 0.000 0.252 132 G C 0.566 175.473 174.900 0.012 0.000 0.994 132 G CA 0.570 45.680 45.100 0.017 0.000 0.698 132 G HN 0.579 nan 8.290 nan 0.000 0.521 133 D N -0.389 120.019 120.400 0.015 0.000 2.340 133 D HA 0.355 4.989 4.640 -0.010 0.000 0.220 133 D C 1.828 178.114 176.300 -0.024 0.000 1.039 133 D CA 0.746 54.744 54.000 -0.003 0.000 0.866 133 D CB -0.520 40.280 40.800 -0.000 0.000 0.913 133 D HN 1.550 nan 8.370 nan 0.000 0.523 134 G N 0.216 109.011 108.800 -0.008 0.000 2.217 134 G HA2 -0.263 3.691 3.960 -0.010 0.000 0.246 134 G HA3 -0.263 3.691 3.960 -0.010 0.000 0.246 134 G C 0.116 175.009 174.900 -0.011 0.000 0.990 134 G CA 0.335 45.427 45.100 -0.013 0.000 0.627 134 G HN 0.679 nan 8.290 nan 0.000 0.522 135 Q N -0.351 119.440 119.800 -0.014 0.000 2.359 135 Q HA 0.767 5.101 4.340 -0.010 0.000 0.275 135 Q C -0.970 175.112 176.000 0.137 0.000 1.082 135 Q CA -1.104 54.707 55.803 0.014 0.000 0.849 135 Q CB 2.839 31.470 28.738 -0.179 0.000 1.377 135 Q HN 0.332 nan 8.270 nan 0.000 0.452 136 V N 3.246 123.292 119.914 0.220 0.000 2.311 136 V HA 0.187 4.301 4.120 -0.010 0.000 0.275 136 V C -0.301 176.011 176.094 0.364 0.000 1.022 136 V CA -0.699 61.753 62.300 0.252 0.000 0.830 136 V CB 0.321 32.269 31.823 0.207 0.000 1.012 136 V HN 0.849 nan 8.190 nan 0.000 0.452 137 N N 3.653 122.537 118.700 0.307 0.000 2.448 137 N HA 0.134 4.868 4.740 -0.010 0.000 0.274 137 N C 0.914 176.481 175.510 0.096 0.000 1.239 137 N CA -0.624 52.540 53.050 0.190 0.000 0.982 137 N CB 0.499 39.060 38.487 0.124 0.000 1.199 137 N HN 0.379 nan 8.380 nan 0.000 0.576 138 Y N -0.095 120.043 120.300 -0.270 0.000 2.145 138 Y HA -0.084 4.465 4.550 -0.001 0.000 0.286 138 Y C 1.773 177.530 175.900 -0.239 0.000 1.145 138 Y CA 1.917 59.615 58.100 -0.669 0.000 1.148 138 Y CB -0.130 37.767 38.460 -0.939 0.000 0.981 138 Y HN 0.536 nan 8.280 nan 0.000 0.507 139 E N 0.563 120.568 120.200 -0.325 0.000 2.153 139 E HA -0.197 4.147 4.350 -0.010 0.000 0.194 139 E C 2.031 178.503 176.600 -0.213 0.000 0.988 139 E CA 1.521 57.731 56.400 -0.316 0.000 0.811 139 E CB -0.245 29.383 29.700 -0.121 0.000 0.746 139 E HN 0.705 nan 8.360 nan 0.000 0.466 140 E N -0.017 120.130 120.200 -0.089 0.000 2.077 140 E HA -0.160 4.185 4.350 -0.010 0.000 0.193 140 E C 1.882 178.471 176.600 -0.019 0.000 0.989 140 E CA 0.748 57.133 56.400 -0.024 0.000 0.800 140 E CB -0.268 29.464 29.700 0.053 0.000 0.746 140 E HN 0.174 nan 8.360 nan 0.000 0.452 141 F N 1.315 121.159 119.950 -0.177 0.000 2.095 141 F HA -0.237 4.281 4.527 -0.014 0.000 0.298 141 F C 2.081 177.726 175.800 -0.259 0.000 1.104 141 F CA 1.110 59.002 58.000 -0.179 0.000 1.232 141 F CB -0.294 38.657 39.000 -0.081 0.000 0.987 141 F HN -0.206 nan 8.300 nan 0.000 0.475 142 V N 0.729 120.431 119.914 -0.353 0.000 2.332 142 V HA -0.338 3.776 4.120 -0.010 0.000 0.248 142 V C 2.469 178.380 176.094 -0.304 0.000 1.055 142 V CA 2.089 64.140 62.300 -0.415 0.000 1.038 142 V CB -0.812 30.736 31.823 -0.457 0.000 0.651 142 V HN 0.391 nan 8.190 nan 0.000 0.450 143 Q N -1.169 118.497 119.800 -0.224 0.000 2.119 143 Q HA -0.103 4.231 4.340 -0.010 0.000 0.201 143 Q C 2.172 178.075 176.000 -0.161 0.000 0.972 143 Q CA 1.201 56.911 55.803 -0.155 0.000 0.847 143 Q CB -0.500 28.177 28.738 -0.103 0.000 0.903 143 Q HN 0.470 nan 8.270 nan 0.000 0.433 144 M N -0.459 119.024 119.600 -0.196 0.000 2.296 144 M HA 0.005 4.479 4.480 -0.010 0.000 0.265 144 M C 1.540 177.694 176.300 -0.243 0.000 1.064 144 M CA 1.026 56.213 55.300 -0.188 0.000 1.109 144 M CB -0.518 31.978 32.600 -0.173 0.000 1.396 144 M HN 0.150 nan 8.290 nan 0.000 0.430 145 M N -0.405 118.970 119.600 -0.376 0.000 2.495 145 M HA 0.096 4.570 4.480 -0.010 0.000 0.237 145 M C 1.044 177.228 176.300 -0.193 0.000 1.131 145 M CA 0.719 55.799 55.300 -0.368 0.000 1.032 145 M CB -0.971 31.222 32.600 -0.678 0.000 1.513 145 M HN 0.376 nan 8.290 nan 0.000 0.488 146 T N -3.260 111.202 114.554 -0.155 0.000 3.170 146 T HA 0.543 4.887 4.350 -0.010 0.000 0.288 146 T C 0.746 175.410 174.700 -0.061 0.000 0.992 146 T CA -0.125 61.924 62.100 -0.084 0.000 0.909 146 T CB 0.283 69.102 68.868 -0.081 0.000 1.133 146 T HN 0.142 nan 8.240 nan 0.000 0.530 147 A N 0.000 122.778 122.820 -0.070 0.000 2.254 147 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 147 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 147 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486