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 3qjb_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.151 176.094 0.095 0.000 1.182 1 V CA 0.000 62.334 62.300 0.056 0.000 1.235 1 V CB 0.000 31.839 31.823 0.026 0.000 1.184 2 H N 5.742 124.805 119.070 -0.012 0.000 2.762 2 H HA 0.742 5.298 4.556 -0.000 0.000 0.310 2 H C -1.423 173.889 175.328 -0.026 0.000 1.004 2 H CA -0.424 55.613 56.048 -0.018 0.000 1.267 2 H CB 1.265 31.018 29.762 -0.013 0.000 1.437 2 H HN 0.590 nan 8.280 nan 0.000 0.498 3 L N 4.431 125.462 121.223 -0.320 0.000 2.305 3 L HA 0.294 4.633 4.340 -0.002 0.000 0.281 3 L C 0.889 177.467 176.870 -0.487 0.000 1.085 3 L CA -0.221 54.395 54.840 -0.373 0.000 0.813 3 L CB 1.415 43.355 42.059 -0.197 0.000 1.157 3 L HN 0.865 nan 8.230 nan 0.000 0.436 4 T N 0.402 114.697 114.554 -0.432 0.000 2.813 4 T HA 0.230 4.579 4.350 -0.002 0.000 0.297 4 T C -1.849 172.780 174.700 -0.119 0.000 1.036 4 T CA -1.356 60.604 62.100 -0.233 0.000 1.044 4 T CB 0.725 69.502 68.868 -0.152 0.000 0.993 4 T HN 0.400 nan 8.240 nan 0.000 0.535 5 P HA -0.039 nan 4.420 nan 0.000 0.216 5 P C 1.363 178.630 177.300 -0.056 0.000 1.150 5 P CA 1.082 64.156 63.100 -0.043 0.000 0.837 5 P CB 0.048 31.737 31.700 -0.018 0.000 0.786 6 E N -0.372 119.793 120.200 -0.058 0.000 2.106 6 E HA -0.184 4.165 4.350 -0.002 0.000 0.192 6 E C 1.905 178.457 176.600 -0.081 0.000 0.984 6 E CA 0.972 57.337 56.400 -0.059 0.000 0.806 6 E CB -0.297 29.373 29.700 -0.050 0.000 0.750 6 E HN 0.429 nan 8.360 nan 0.000 0.458 7 E N 0.845 120.980 120.200 -0.108 0.000 2.072 7 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 7 E C 1.932 178.439 176.600 -0.154 0.000 0.985 7 E CA 0.850 57.167 56.400 -0.139 0.000 0.801 7 E CB 0.045 29.646 29.700 -0.165 0.000 0.750 7 E HN 0.114 nan 8.360 nan 0.000 0.452 8 K N 0.539 120.859 120.400 -0.134 0.000 2.057 8 K HA -0.128 4.191 4.320 -0.002 0.000 0.207 8 K C 2.413 178.954 176.600 -0.099 0.000 1.049 8 K CA 1.231 57.443 56.287 -0.125 0.000 0.931 8 K CB -0.206 32.238 32.500 -0.093 0.000 0.714 8 K HN -0.051 nan 8.250 nan 0.000 0.440 9 S N 0.748 116.404 115.700 -0.074 0.000 2.348 9 S HA -0.178 4.291 4.470 -0.002 0.000 0.221 9 S C 2.126 176.698 174.600 -0.045 0.000 1.033 9 S CA 1.331 59.503 58.200 -0.047 0.000 1.010 9 S CB -0.273 62.905 63.200 -0.037 0.000 0.891 9 S HN 0.366 nan 8.310 nan 0.000 0.442 10 A N 0.793 123.574 122.820 -0.065 0.000 1.892 10 A HA -0.058 4.261 4.320 -0.002 0.000 0.218 10 A C 2.385 179.945 177.584 -0.040 0.000 1.188 10 A CA 2.072 54.077 52.037 -0.054 0.000 0.631 10 A CB -1.161 17.791 19.000 -0.080 0.000 0.822 10 A HN 0.479 nan 8.150 nan 0.000 0.447 11 V N 0.300 120.117 119.914 -0.162 0.000 2.270 11 V HA -0.218 3.901 4.120 -0.002 0.000 0.245 11 V C 3.052 179.143 176.094 -0.005 0.000 1.043 11 V CA 2.481 64.599 62.300 -0.304 0.000 1.014 11 V CB -1.309 30.166 31.823 -0.580 0.000 0.645 11 V HN 0.856 nan 8.190 nan 0.000 0.447 12 T N -1.100 113.445 114.554 -0.015 0.000 2.821 12 T HA -0.088 4.261 4.350 -0.002 0.000 0.267 12 T C 1.915 176.694 174.700 0.131 0.000 1.046 12 T CA 1.425 63.571 62.100 0.076 0.000 1.139 12 T CB -0.414 68.467 68.868 0.022 0.000 0.871 12 T HN 0.427 nan 8.240 nan 0.000 0.454 13 A N 1.452 124.318 122.820 0.076 0.000 1.877 13 A HA 0.120 4.439 4.320 -0.002 0.000 0.216 13 A C 2.332 179.960 177.584 0.073 0.000 1.186 13 A CA 1.573 53.649 52.037 0.064 0.000 0.620 13 A CB -0.986 18.031 19.000 0.029 0.000 0.822 13 A HN 0.464 nan 8.150 nan 0.000 0.443 14 L N -1.425 119.846 121.223 0.080 0.000 2.056 14 L HA -0.092 4.247 4.340 -0.002 0.000 0.207 14 L C 2.289 179.205 176.870 0.077 0.000 1.078 14 L CA 1.564 56.372 54.840 -0.054 0.000 0.749 14 L CB -0.496 41.532 42.059 -0.052 0.000 0.901 14 L HN 0.692 nan 8.230 nan 0.000 0.433 15 W N 0.126 121.476 121.300 0.083 0.000 2.374 15 W HA -0.134 4.526 4.660 0.000 0.000 0.288 15 W C 1.907 178.486 176.519 0.100 0.000 1.218 15 W CA 1.173 58.594 57.345 0.128 0.000 1.245 15 W CB -0.263 29.292 29.460 0.159 0.000 1.126 15 W HN 0.372 nan 8.180 nan 0.000 0.545 16 G N 0.598 109.519 108.800 0.201 0.000 2.498 16 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.219 16 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.219 16 G C 1.413 176.345 174.900 0.053 0.000 1.119 16 G CA 0.622 45.787 45.100 0.109 0.000 0.766 16 G HN 0.272 nan 8.290 nan 0.000 0.552 17 K N -0.233 120.218 120.400 0.085 0.000 2.374 17 K HA 0.246 4.565 4.320 -0.002 0.000 0.196 17 K C 0.100 176.787 176.600 0.144 0.000 1.023 17 K CA -0.332 56.054 56.287 0.165 0.000 1.103 17 K CB 1.165 33.869 32.500 0.340 0.000 0.848 17 K HN 0.100 nan 8.250 nan 0.000 0.528 18 V N 3.021 122.903 119.914 -0.053 0.000 2.572 18 V HA -0.025 4.094 4.120 -0.002 0.000 0.291 18 V C 0.361 176.262 176.094 -0.321 0.000 1.039 18 V CA -0.595 61.531 62.300 -0.290 0.000 1.055 18 V CB 0.753 32.121 31.823 -0.759 0.000 0.969 18 V HN 0.280 nan 8.190 nan 0.000 0.482 19 N N 4.317 122.814 118.700 -0.338 0.000 2.415 19 N HA 0.031 4.770 4.740 -0.002 0.000 0.250 19 N C 0.788 176.156 175.510 -0.238 0.000 1.127 19 N CA -0.074 52.833 53.050 -0.239 0.000 0.945 19 N CB 1.522 39.887 38.487 -0.205 0.000 1.196 19 N HN 0.583 nan 8.380 nan 0.000 0.499 20 V N 0.285 120.084 119.914 -0.191 0.000 3.380 20 V HA 0.047 4.166 4.120 -0.002 0.000 0.268 20 V C 0.849 176.898 176.094 -0.076 0.000 1.168 20 V CA 1.028 63.242 62.300 -0.144 0.000 1.156 20 V CB -0.129 31.646 31.823 -0.080 0.000 0.785 20 V HN 0.335 nan 8.190 nan 0.000 0.487 21 D N 0.312 120.665 120.400 -0.078 0.000 2.348 21 D HA 0.032 4.671 4.640 -0.002 0.000 0.211 21 D C 1.939 178.203 176.300 -0.059 0.000 0.998 21 D CA 0.726 54.695 54.000 -0.052 0.000 0.873 21 D CB 0.425 41.198 40.800 -0.045 0.000 0.925 21 D HN 0.569 nan 8.370 nan 0.000 0.524 22 E N -0.313 119.832 120.200 -0.092 0.000 2.354 22 E HA 0.066 4.415 4.350 -0.002 0.000 0.203 22 E C 2.273 178.812 176.600 -0.102 0.000 0.841 22 E CA 0.097 56.442 56.400 -0.091 0.000 1.046 22 E CB 0.152 29.787 29.700 -0.107 0.000 1.040 22 E HN 0.003 nan 8.360 nan 0.000 0.504 23 V N 1.588 121.410 119.914 -0.154 0.000 2.407 23 V HA -0.165 3.954 4.120 -0.002 0.000 0.248 23 V C 2.323 178.367 176.094 -0.083 0.000 1.055 23 V CA 2.199 64.399 62.300 -0.167 0.000 1.049 23 V CB -0.919 30.738 31.823 -0.278 0.000 0.662 23 V HN 0.322 nan 8.190 nan 0.000 0.455 24 G N 0.007 108.786 108.800 -0.036 0.000 2.402 24 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.216 24 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.216 24 G C 1.630 176.548 174.900 0.029 0.000 1.162 24 G CA 0.864 45.984 45.100 0.033 0.000 0.777 24 G HN 0.572 nan 8.290 nan 0.000 0.539 25 G N 0.372 109.175 108.800 0.006 0.000 2.418 25 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.217 25 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.217 25 G C 1.537 176.433 174.900 -0.006 0.000 1.158 25 G CA 1.186 46.289 45.100 0.006 0.000 0.771 25 G HN 0.536 nan 8.290 nan 0.000 0.545 26 E N 0.405 120.591 120.200 -0.025 0.000 2.072 26 E HA -0.014 4.335 4.350 -0.002 0.000 0.191 26 E C 2.765 179.353 176.600 -0.020 0.000 0.985 26 E CA 0.951 57.334 56.400 -0.027 0.000 0.801 26 E CB -0.224 29.452 29.700 -0.039 0.000 0.750 26 E HN 0.330 nan 8.360 nan 0.000 0.452 27 A N 1.062 123.873 122.820 -0.015 0.000 1.877 27 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 27 A C 2.136 179.738 177.584 0.031 0.000 1.186 27 A CA 1.282 53.320 52.037 0.002 0.000 0.620 27 A CB -0.675 18.324 19.000 -0.002 0.000 0.822 27 A HN 0.385 nan 8.150 nan 0.000 0.443 28 L N 0.167 121.415 121.223 0.041 0.000 2.046 28 L HA -0.006 4.333 4.340 -0.002 0.000 0.208 28 L C 2.395 179.256 176.870 -0.015 0.000 1.077 28 L CA 2.337 57.197 54.840 0.033 0.000 0.747 28 L CB -1.129 40.959 42.059 0.048 0.000 0.896 28 L HN 0.303 nan 8.230 nan 0.000 0.432 29 G N -0.765 108.026 108.800 -0.016 0.000 2.446 29 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.217 29 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.217 29 G C 1.767 176.644 174.900 -0.038 0.000 1.168 29 G CA 0.842 45.925 45.100 -0.028 0.000 0.771 29 G HN 0.397 nan 8.290 nan 0.000 0.551 30 R N -0.558 119.920 120.500 -0.036 0.000 2.096 30 R HA 0.022 4.361 4.340 -0.002 0.000 0.235 30 R C 2.503 178.769 176.300 -0.056 0.000 1.127 30 R CA 0.981 57.046 56.100 -0.059 0.000 0.968 30 R CB -0.468 29.799 30.300 -0.056 0.000 0.861 30 R HN 0.381 nan 8.270 nan 0.000 0.440 31 L N 1.128 122.359 121.223 0.012 0.000 2.012 31 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 31 L C 1.922 178.789 176.870 -0.005 0.000 1.073 31 L CA 1.738 56.630 54.840 0.086 0.000 0.748 31 L CB -0.290 41.839 42.059 0.117 0.000 0.891 31 L HN 0.125 nan 8.230 nan 0.000 0.431 32 L N -1.783 119.418 121.223 -0.036 0.000 2.141 32 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 32 L C 2.321 179.140 176.870 -0.084 0.000 1.094 32 L CA 0.744 55.554 54.840 -0.051 0.000 0.763 32 L CB -0.576 41.456 42.059 -0.045 0.000 0.908 32 L HN 0.148 nan 8.230 nan 0.000 0.437 33 V N -1.122 118.731 119.914 -0.101 0.000 2.346 33 V HA -0.159 3.960 4.120 -0.002 0.000 0.244 33 V C 2.270 178.245 176.094 -0.198 0.000 1.037 33 V CA 1.205 63.434 62.300 -0.118 0.000 1.029 33 V CB 0.132 31.894 31.823 -0.102 0.000 0.663 33 V HN 0.161 nan 8.190 nan 0.000 0.454 34 V N -1.526 118.199 119.914 -0.315 0.000 2.488 34 V HA -0.084 4.035 4.120 -0.002 0.000 0.246 34 V C 0.718 176.332 176.094 -0.800 0.000 1.046 34 V CA 1.213 63.168 62.300 -0.574 0.000 1.053 34 V CB -0.509 30.845 31.823 -0.782 0.000 0.679 34 V HN 0.601 nan 8.190 nan 0.000 0.458 35 Y N -0.448 119.629 120.300 -0.371 0.000 2.837 35 Y HA 0.407 4.957 4.550 -0.001 0.000 0.356 35 Y C -2.010 173.343 175.900 -0.911 0.000 1.035 35 Y CA -2.970 54.587 58.100 -0.905 0.000 1.165 35 Y CB 0.416 38.224 38.460 -1.087 0.000 1.147 35 Y HN 0.196 nan 8.280 nan 0.000 0.628 36 P HA -0.136 nan 4.420 nan 0.000 0.226 36 P C 1.244 178.552 177.300 0.013 0.000 1.153 36 P CA 1.187 64.227 63.100 -0.101 0.000 0.777 36 P CB -0.076 31.635 31.700 0.018 0.000 0.794 37 W N 0.420 121.810 121.300 0.150 0.000 2.392 37 W HA -0.143 4.515 4.660 -0.002 0.000 0.279 37 W C 1.521 178.154 176.519 0.190 0.000 1.225 37 W CA 1.595 59.018 57.345 0.130 0.000 1.233 37 W CB -2.575 26.954 29.460 0.115 0.000 1.122 37 W HN -0.064 nan 8.180 nan 0.000 0.561 38 T N -1.403 113.104 114.554 -0.077 0.000 2.977 38 T HA -0.209 4.140 4.350 -0.002 0.000 0.271 38 T C 1.515 176.449 174.700 0.391 0.000 1.105 38 T CA 1.573 63.825 62.100 0.254 0.000 1.116 38 T CB -0.637 68.304 68.868 0.123 0.000 0.878 38 T HN 0.492 nan 8.240 nan 0.000 0.509 39 Q N 0.521 120.453 119.800 0.221 0.000 2.364 39 Q HA -0.032 4.307 4.340 -0.002 0.000 0.209 39 Q C 2.419 178.504 176.000 0.141 0.000 0.977 39 Q CA 0.817 56.750 55.803 0.218 0.000 0.885 39 Q CB -0.307 28.500 28.738 0.114 0.000 0.941 39 Q HN 0.586 nan 8.270 nan 0.000 0.464 40 R N 0.327 120.857 120.500 0.049 0.000 2.139 40 R HA -0.169 4.170 4.340 -0.002 0.000 0.243 40 R C 1.000 177.072 176.300 -0.380 0.000 1.145 40 R CA 1.342 57.323 56.100 -0.199 0.000 0.976 40 R CB -0.044 30.041 30.300 -0.359 0.000 0.866 40 R HN 0.221 nan 8.270 nan 0.000 0.449 41 F N -1.479 118.365 119.950 -0.176 0.000 2.765 41 F HA 0.152 4.679 4.527 -0.001 0.000 0.302 41 F C 0.296 175.547 175.800 -0.915 0.000 1.111 41 F CA 0.178 57.859 58.000 -0.532 0.000 1.359 41 F CB 0.530 39.121 39.000 -0.682 0.000 1.097 41 F HN -0.082 nan 8.300 nan 0.000 0.577 42 F N -0.227 119.630 119.950 -0.156 0.000 2.841 42 F HA 0.163 4.689 4.527 -0.002 0.000 0.358 42 F C 1.608 177.244 175.800 -0.274 0.000 1.261 42 F CA -0.667 57.042 58.000 -0.485 0.000 1.233 42 F CB -0.394 38.160 39.000 -0.744 0.000 1.008 42 F HN -0.006 nan 8.300 nan 0.000 0.507 43 E N -0.194 119.979 120.200 -0.045 0.000 2.160 43 E HA -0.229 4.120 4.350 -0.002 0.000 0.195 43 E C 1.901 178.549 176.600 0.080 0.000 0.991 43 E CA 1.740 58.150 56.400 0.017 0.000 0.810 43 E CB -0.347 29.340 29.700 -0.020 0.000 0.742 43 E HN 0.395 nan 8.360 nan 0.000 0.466 44 S N -0.059 115.699 115.700 0.098 0.000 2.561 44 S HA 0.006 4.475 4.470 -0.002 0.000 0.225 44 S C 1.550 176.368 174.600 0.362 0.000 0.977 44 S CA 0.005 58.318 58.200 0.189 0.000 0.926 44 S CB -0.729 62.577 63.200 0.177 0.000 0.769 44 S HN 0.375 nan 8.310 nan 0.000 0.533 45 F N 2.212 122.215 119.950 0.089 0.000 2.661 45 F HA 0.230 4.756 4.527 -0.002 0.000 0.298 45 F C 2.093 177.920 175.800 0.045 0.000 1.137 45 F CA 0.003 58.046 58.000 0.071 0.000 1.454 45 F CB -0.143 38.906 39.000 0.080 0.000 1.103 45 F HN 0.580 nan 8.300 nan 0.000 0.577 46 G N 0.590 109.523 108.800 0.221 0.000 2.545 46 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.240 46 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.240 46 G C -0.720 174.243 174.900 0.105 0.000 1.172 46 G CA -0.180 44.994 45.100 0.124 0.000 0.949 46 G HN 0.172 nan 8.290 nan 0.000 0.574 47 D N 1.679 122.123 120.400 0.073 0.000 2.349 47 D HA 0.427 5.066 4.640 -0.002 0.000 0.266 47 D C 1.105 177.442 176.300 0.062 0.000 1.293 47 D CA 0.230 54.263 54.000 0.055 0.000 0.926 47 D CB -0.078 40.743 40.800 0.034 0.000 1.090 47 D HN 0.445 nan 8.370 nan 0.000 0.502 48 L N 2.901 124.161 121.223 0.062 0.000 3.289 48 L HA 0.082 4.421 4.340 -0.002 0.000 0.291 48 L C 1.812 178.703 176.870 0.035 0.000 1.279 48 L CA -0.185 54.688 54.840 0.056 0.000 1.025 48 L CB 0.265 42.369 42.059 0.076 0.000 1.413 48 L HN 0.296 nan 8.230 nan 0.000 0.593 49 S N -1.493 114.224 115.700 0.028 0.000 2.428 49 S HA -0.017 4.452 4.470 -0.002 0.000 0.230 49 S C 1.042 175.648 174.600 0.011 0.000 1.014 49 S CA 0.784 58.996 58.200 0.021 0.000 0.957 49 S CB -0.321 62.890 63.200 0.019 0.000 0.784 49 S HN 0.485 nan 8.310 nan 0.000 0.499 50 T N -2.967 111.592 114.554 0.007 0.000 2.901 50 T HA 0.596 4.945 4.350 -0.002 0.000 0.293 50 T C -2.749 171.947 174.700 -0.008 0.000 1.084 50 T CA -1.856 60.243 62.100 -0.002 0.000 1.008 50 T CB 1.555 70.422 68.868 -0.002 0.000 1.170 50 T HN -0.224 nan 8.240 nan 0.000 0.509 51 P HA -0.057 nan 4.420 nan 0.000 0.216 51 P C 0.901 178.189 177.300 -0.019 0.000 1.153 51 P CA 1.108 64.192 63.100 -0.026 0.000 0.858 51 P CB -0.012 31.668 31.700 -0.034 0.000 0.789 52 D N -0.949 119.442 120.400 -0.015 0.000 2.144 52 D HA -0.110 4.529 4.640 -0.002 0.000 0.199 52 D C 1.994 178.289 176.300 -0.008 0.000 0.984 52 D CA 1.509 55.502 54.000 -0.013 0.000 0.834 52 D CB -0.763 40.030 40.800 -0.011 0.000 0.955 52 D HN 0.065 nan 8.370 nan 0.000 0.465 53 A N 0.371 123.190 122.820 -0.003 0.000 1.898 53 A HA -0.107 4.211 4.320 -0.002 0.000 0.216 53 A C 2.505 180.093 177.584 0.007 0.000 1.181 53 A CA 1.045 53.084 52.037 0.003 0.000 0.620 53 A CB -0.689 18.317 19.000 0.010 0.000 0.819 53 A HN 0.133 nan 8.150 nan 0.000 0.442 54 V N 0.170 120.088 119.914 0.006 0.000 2.261 54 V HA -0.286 3.833 4.120 -0.002 0.000 0.246 54 V C 2.675 178.768 176.094 -0.001 0.000 1.047 54 V CA 2.101 64.407 62.300 0.010 0.000 1.015 54 V CB -0.649 31.173 31.823 -0.001 0.000 0.642 54 V HN 0.513 nan 8.190 nan 0.000 0.446 55 M N 0.364 119.957 119.600 -0.012 0.000 2.229 55 M HA 0.010 4.489 4.480 -0.002 0.000 0.264 55 M C 2.106 178.395 176.300 -0.017 0.000 1.063 55 M CA 1.804 57.094 55.300 -0.017 0.000 1.114 55 M CB -1.574 31.014 32.600 -0.021 0.000 1.387 55 M HN 0.436 nan 8.290 nan 0.000 0.420 56 G N 0.116 108.907 108.800 -0.015 0.000 3.042 56 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.212 56 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.212 56 G C 0.610 175.497 174.900 -0.023 0.000 1.166 56 G CA -0.243 44.846 45.100 -0.018 0.000 0.767 56 G HN 0.376 nan 8.290 nan 0.000 0.546 57 N N 1.554 120.242 118.700 -0.021 0.000 2.438 57 N HA 0.088 4.827 4.740 -0.002 0.000 0.267 57 N C -1.128 174.341 175.510 -0.069 0.000 1.222 57 N CA -1.591 51.439 53.050 -0.033 0.000 0.930 57 N CB 2.056 40.538 38.487 -0.008 0.000 1.083 57 N HN -0.020 nan 8.380 nan 0.000 0.476 58 P HA -0.125 nan 4.420 nan 0.000 0.218 58 P C 0.640 177.845 177.300 -0.157 0.000 1.149 58 P CA 1.348 64.392 63.100 -0.093 0.000 0.817 58 P CB 0.474 32.129 31.700 -0.075 0.000 0.785 59 K N -0.432 119.803 120.400 -0.276 0.000 2.155 59 K HA -0.012 4.306 4.320 -0.002 0.000 0.203 59 K C 2.098 178.349 176.600 -0.581 0.000 1.052 59 K CA 0.720 56.675 56.287 -0.554 0.000 0.948 59 K CB -0.475 31.443 32.500 -0.971 0.000 0.728 59 K HN -0.022 nan 8.250 nan 0.000 0.448 60 V N 2.031 121.759 119.914 -0.311 0.000 2.295 60 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 60 V C 2.009 178.102 176.094 -0.001 0.000 1.049 60 V CA 1.749 64.028 62.300 -0.034 0.000 1.024 60 V CB -0.356 31.482 31.823 0.024 0.000 0.648 60 V HN 0.291 nan 8.190 nan 0.000 0.447 61 K N 0.314 120.691 120.400 -0.039 0.000 2.057 61 K HA -0.131 4.188 4.320 -0.002 0.000 0.207 61 K C 2.317 178.916 176.600 -0.003 0.000 1.049 61 K CA 1.522 57.797 56.287 -0.019 0.000 0.931 61 K CB -0.443 32.036 32.500 -0.034 0.000 0.714 61 K HN 0.472 nan 8.250 nan 0.000 0.440 62 A N 0.899 123.705 122.820 -0.023 0.000 1.902 62 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 62 A C 1.957 179.584 177.584 0.072 0.000 1.181 62 A CA 1.731 53.770 52.037 0.004 0.000 0.623 62 A CB -0.701 18.282 19.000 -0.029 0.000 0.818 62 A HN 0.334 nan 8.150 nan 0.000 0.443 63 H N -0.538 118.540 119.070 0.014 0.000 2.395 63 H HA 0.038 4.593 4.556 -0.002 0.000 0.299 63 H C 2.200 177.610 175.328 0.137 0.000 1.070 63 H CA 1.560 57.693 56.048 0.141 0.000 1.356 63 H CB -0.444 29.518 29.762 0.332 0.000 1.401 63 H HN 0.370 nan 8.280 nan 0.000 0.524 64 G N 0.342 109.223 108.800 0.136 0.000 2.442 64 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.219 64 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.219 64 G C 1.684 176.618 174.900 0.057 0.000 1.141 64 G CA 0.847 45.999 45.100 0.086 0.000 0.763 64 G HN 0.421 nan 8.290 nan 0.000 0.554 65 K N 0.567 120.989 120.400 0.036 0.000 2.103 65 K HA -0.103 4.216 4.320 -0.002 0.000 0.207 65 K C 2.456 179.078 176.600 0.038 0.000 1.048 65 K CA 1.395 57.702 56.287 0.033 0.000 0.930 65 K CB -0.143 32.367 32.500 0.018 0.000 0.716 65 K HN 0.255 nan 8.250 nan 0.000 0.444 66 K N 0.107 120.502 120.400 -0.009 0.000 2.025 66 K HA -0.096 4.223 4.320 -0.002 0.000 0.207 66 K C 2.034 178.638 176.600 0.008 0.000 1.049 66 K CA 1.436 57.704 56.287 -0.031 0.000 0.933 66 K CB -0.105 32.321 32.500 -0.123 0.000 0.714 66 K HN -0.036 nan 8.250 nan 0.000 0.438 67 V N 1.770 121.689 119.914 0.008 0.000 2.252 67 V HA -0.261 3.858 4.120 -0.002 0.000 0.249 67 V C 2.234 178.507 176.094 0.298 0.000 1.056 67 V CA 1.633 64.014 62.300 0.136 0.000 1.022 67 V CB -0.447 31.495 31.823 0.197 0.000 0.641 67 V HN 0.233 nan 8.190 nan 0.000 0.445 68 L N 1.026 122.426 121.223 0.295 0.000 2.131 68 L HA -0.029 4.310 4.340 -0.002 0.000 0.210 68 L C 2.388 179.492 176.870 0.390 0.000 1.092 68 L CA 2.133 57.220 54.840 0.412 0.000 0.759 68 L CB -1.147 41.066 42.059 0.258 0.000 0.903 68 L HN 0.319 nan 8.230 nan 0.000 0.435 69 G N -1.226 107.710 108.800 0.227 0.000 2.440 69 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.218 69 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.218 69 G C 1.619 176.600 174.900 0.136 0.000 1.154 69 G CA 0.795 45.996 45.100 0.168 0.000 0.767 69 G HN 0.575 nan 8.290 nan 0.000 0.552 70 A N 0.256 123.136 122.820 0.100 0.000 1.898 70 A HA 0.168 4.487 4.320 -0.002 0.000 0.216 70 A C 2.175 179.809 177.584 0.083 0.000 1.181 70 A CA 1.220 53.252 52.037 -0.008 0.000 0.620 70 A CB -0.521 18.467 19.000 -0.020 0.000 0.819 70 A HN 0.303 nan 8.150 nan 0.000 0.442 71 F N 0.770 120.837 119.950 0.195 0.000 2.126 71 F HA -0.185 4.342 4.527 -0.001 0.000 0.299 71 F C 2.859 178.658 175.800 -0.002 0.000 1.096 71 F CA 1.773 59.856 58.000 0.139 0.000 1.255 71 F CB -0.277 38.796 39.000 0.121 0.000 0.997 71 F HN 0.147 nan 8.300 nan 0.000 0.479 72 S N -0.294 115.580 115.700 0.291 0.000 2.368 72 S HA -0.215 4.254 4.470 -0.002 0.000 0.225 72 S C 1.567 176.217 174.600 0.083 0.000 1.030 72 S CA 1.547 59.863 58.200 0.193 0.000 0.999 72 S CB -0.413 63.037 63.200 0.418 0.000 0.844 72 S HN 0.336 nan 8.310 nan 0.000 0.459 73 D N 1.104 121.544 120.400 0.067 0.000 2.104 73 D HA -0.054 4.585 4.640 -0.002 0.000 0.194 73 D C 2.144 178.490 176.300 0.076 0.000 0.994 73 D CA 1.344 55.360 54.000 0.025 0.000 0.830 73 D CB -0.794 39.906 40.800 -0.166 0.000 0.959 73 D HN 0.433 nan 8.370 nan 0.000 0.452 74 G N 0.326 109.148 108.800 0.036 0.000 2.418 74 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.217 74 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.217 74 G C 1.686 176.633 174.900 0.077 0.000 1.158 74 G CA 0.266 45.463 45.100 0.162 0.000 0.771 74 G HN 0.272 nan 8.290 nan 0.000 0.545 75 L N 0.552 121.754 121.223 -0.036 0.000 2.191 75 L HA -0.055 4.284 4.340 -0.002 0.000 0.212 75 L C 3.094 179.901 176.870 -0.106 0.000 1.103 75 L CA 0.880 55.628 54.840 -0.152 0.000 0.769 75 L CB -0.197 41.630 42.059 -0.387 0.000 0.908 75 L HN 0.336 nan 8.230 nan 0.000 0.438 76 A N -1.729 121.054 122.820 -0.061 0.000 2.251 76 A HA -0.022 4.297 4.320 -0.002 0.000 0.209 76 A C 0.326 177.615 177.584 -0.491 0.000 1.187 76 A CA 0.411 52.324 52.037 -0.207 0.000 0.823 76 A CB -0.447 18.451 19.000 -0.170 0.000 0.846 76 A HN 0.530 nan 8.150 nan 0.000 0.486 77 H N -1.377 117.665 119.070 -0.047 0.000 3.038 77 H HA 0.313 4.867 4.556 -0.003 0.000 0.223 77 H C 0.696 176.013 175.328 -0.018 0.000 1.400 77 H CA -0.430 55.596 56.048 -0.037 0.000 1.153 77 H CB -0.099 29.631 29.762 -0.054 0.000 2.234 77 H HN 0.195 nan 8.280 nan 0.000 0.541 78 L N -0.102 121.141 121.223 0.035 0.000 2.261 78 L HA -0.141 4.198 4.340 -0.002 0.000 0.216 78 L C 0.910 177.804 176.870 0.039 0.000 1.114 78 L CA 1.303 56.157 54.840 0.024 0.000 0.777 78 L CB 0.098 42.141 42.059 -0.027 0.000 0.910 78 L HN 0.449 nan 8.230 nan 0.000 0.440 79 D N -0.978 119.448 120.400 0.043 0.000 2.349 79 D HA 0.006 4.645 4.640 -0.002 0.000 0.214 79 D C 0.400 176.726 176.300 0.043 0.000 1.063 79 D CA 0.371 54.395 54.000 0.040 0.000 0.847 79 D CB 0.240 41.057 40.800 0.028 0.000 0.933 79 D HN 0.158 nan 8.370 nan 0.000 0.513 80 N N 0.691 119.429 118.700 0.064 0.000 2.646 80 N HA 0.113 4.852 4.740 -0.002 0.000 0.296 80 N C 0.849 176.387 175.510 0.047 0.000 1.886 80 N CA -0.058 53.018 53.050 0.043 0.000 0.855 80 N CB 0.058 38.568 38.487 0.038 0.000 1.336 80 N HN -0.092 nan 8.380 nan 0.000 0.496 81 L N -0.150 121.118 121.223 0.076 0.000 2.141 81 L HA -0.054 4.285 4.340 -0.002 0.000 0.209 81 L C 2.384 179.344 176.870 0.150 0.000 1.094 81 L CA 0.934 55.869 54.840 0.157 0.000 0.763 81 L CB -0.135 41.999 42.059 0.125 0.000 0.908 81 L HN 0.362 nan 8.230 nan 0.000 0.437 82 K N 0.543 120.960 120.400 0.029 0.000 2.009 82 K HA -0.178 4.140 4.320 -0.002 0.000 0.210 82 K C 2.035 178.598 176.600 -0.061 0.000 1.049 82 K CA 1.719 57.975 56.287 -0.052 0.000 0.929 82 K CB -0.353 32.050 32.500 -0.162 0.000 0.714 82 K HN 0.330 nan 8.250 nan 0.000 0.440 83 G N -0.021 108.733 108.800 -0.076 0.000 2.418 83 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.217 83 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.217 83 G C 1.431 176.241 174.900 -0.150 0.000 1.158 83 G CA 1.328 46.366 45.100 -0.103 0.000 0.771 83 G HN 0.358 nan 8.290 nan 0.000 0.545 84 T N 0.742 115.183 114.554 -0.188 0.000 2.720 84 T HA -0.089 4.260 4.350 -0.002 0.000 0.268 84 T C 1.653 176.060 174.700 -0.487 0.000 1.037 84 T CA 0.969 62.833 62.100 -0.393 0.000 1.144 84 T CB -0.279 68.315 68.868 -0.457 0.000 0.864 84 T HN 0.268 nan 8.240 nan 0.000 0.444 85 F N 0.489 120.336 119.950 -0.171 0.000 2.693 85 F HA 0.495 5.020 4.527 -0.003 0.000 0.303 85 F C 2.031 177.742 175.800 -0.149 0.000 1.097 85 F CA -0.482 57.409 58.000 -0.180 0.000 1.330 85 F CB -0.309 38.561 39.000 -0.216 0.000 1.067 85 F HN 0.077 nan 8.300 nan 0.000 0.565 86 A N 0.480 123.286 122.820 -0.022 0.000 1.873 86 A HA -0.258 4.061 4.320 -0.002 0.000 0.218 86 A C 2.355 179.926 177.584 -0.023 0.000 1.193 86 A CA 2.724 54.747 52.037 -0.024 0.000 0.629 86 A CB -1.298 17.671 19.000 -0.051 0.000 0.826 86 A HN 0.385 nan 8.150 nan 0.000 0.447 87 T N -0.601 113.925 114.554 -0.047 0.000 2.788 87 T HA -0.058 4.291 4.350 -0.002 0.000 0.268 87 T C 1.807 176.503 174.700 -0.008 0.000 1.044 87 T CA 1.393 63.471 62.100 -0.035 0.000 1.139 87 T CB -0.503 68.335 68.868 -0.050 0.000 0.867 87 T HN 0.297 nan 8.240 nan 0.000 0.454 88 L N 1.000 122.227 121.223 0.006 0.000 2.141 88 L HA -0.047 4.292 4.340 -0.002 0.000 0.209 88 L C 3.084 180.006 176.870 0.086 0.000 1.094 88 L CA 1.002 55.892 54.840 0.083 0.000 0.763 88 L CB -0.570 41.531 42.059 0.070 0.000 0.908 88 L HN 0.329 nan 8.230 nan 0.000 0.437 89 S N -0.066 115.634 115.700 0.001 0.000 2.356 89 S HA -0.203 4.266 4.470 -0.002 0.000 0.223 89 S C 1.814 176.377 174.600 -0.062 0.000 1.032 89 S CA 1.434 59.602 58.200 -0.053 0.000 1.005 89 S CB -0.065 63.113 63.200 -0.037 0.000 0.867 89 S HN 0.441 nan 8.310 nan 0.000 0.449 90 E N 0.390 120.562 120.200 -0.047 0.000 2.097 90 E HA -0.193 4.156 4.350 -0.002 0.000 0.196 90 E C 2.075 178.626 176.600 -0.082 0.000 1.000 90 E CA 1.472 57.830 56.400 -0.071 0.000 0.804 90 E CB -0.313 29.359 29.700 -0.046 0.000 0.740 90 E HN 0.442 nan 8.360 nan 0.000 0.454 91 L N 0.338 121.537 121.223 -0.040 0.000 2.027 91 L HA -0.153 4.186 4.340 -0.002 0.000 0.206 91 L C 1.905 178.688 176.870 -0.146 0.000 1.074 91 L CA 2.037 56.825 54.840 -0.087 0.000 0.745 91 L CB -0.394 41.622 42.059 -0.072 0.000 0.898 91 L HN 0.051 nan 8.230 nan 0.000 0.433 92 H N -1.967 117.045 119.070 -0.097 0.000 2.470 92 H HA 0.017 4.572 4.556 -0.002 0.000 0.289 92 H C 2.093 177.410 175.328 -0.018 0.000 1.033 92 H CA 1.530 57.559 56.048 -0.031 0.000 1.331 92 H CB -0.179 29.573 29.762 -0.016 0.000 1.414 92 H HN 0.406 nan 8.280 nan 0.000 0.545 93 C N -0.405 118.844 119.300 -0.085 0.000 2.664 93 C HA 0.017 4.475 4.460 -0.002 0.000 0.285 93 C C 2.207 176.969 174.990 -0.381 0.000 1.386 93 C CA 0.225 58.989 59.018 -0.423 0.000 1.753 93 C CB -0.018 27.158 27.740 -0.940 0.000 2.115 93 C HN 0.551 nan 8.230 nan 0.000 0.577 94 D N 1.008 121.213 120.400 -0.325 0.000 2.149 94 D HA -0.089 4.550 4.640 -0.002 0.000 0.201 94 D C 2.054 178.084 176.300 -0.449 0.000 0.972 94 D CA 1.327 55.157 54.000 -0.284 0.000 0.835 94 D CB -0.237 40.475 40.800 -0.148 0.000 0.966 94 D HN 0.356 nan 8.370 nan 0.000 0.476 95 K N 0.476 120.659 120.400 -0.362 0.000 2.121 95 K HA 0.137 4.456 4.320 -0.002 0.000 0.203 95 K C 2.031 178.437 176.600 -0.323 0.000 1.041 95 K CA 0.562 56.680 56.287 -0.281 0.000 0.969 95 K CB -0.296 32.117 32.500 -0.146 0.000 0.799 95 K HN 0.041 nan 8.250 nan 0.000 0.456 96 L N -0.194 120.872 121.223 -0.262 0.000 2.307 96 L HA 0.065 4.404 4.340 -0.002 0.000 0.211 96 L C 0.022 176.974 176.870 0.137 0.000 1.099 96 L CA 0.316 55.126 54.840 -0.050 0.000 0.816 96 L CB -0.355 41.639 42.059 -0.109 0.000 0.952 96 L HN 0.411 nan 8.230 nan 0.000 0.455 97 H N -1.128 118.048 119.070 0.176 0.000 2.791 97 H HA -0.107 4.448 4.556 -0.002 0.000 0.302 97 H C -0.035 175.467 175.328 0.290 0.000 1.198 97 H CA 0.116 56.325 56.048 0.267 0.000 1.145 97 H CB -2.231 27.657 29.762 0.210 0.000 1.385 97 H HN 0.070 nan 8.280 nan 0.000 0.409 98 V N 1.412 121.477 119.914 0.253 0.000 2.572 98 V HA -0.033 4.086 4.120 -0.002 0.000 0.291 98 V C 1.345 177.451 176.094 0.020 0.000 1.039 98 V CA 0.014 62.331 62.300 0.029 0.000 1.055 98 V CB 1.441 33.198 31.823 -0.110 0.000 0.969 98 V HN 0.320 nan 8.190 nan 0.000 0.482 99 D N 7.689 128.057 120.400 -0.054 0.000 2.425 99 D HA 0.058 4.697 4.640 -0.002 0.000 0.247 99 D C -1.342 174.638 176.300 -0.534 0.000 1.147 99 D CA -1.291 52.561 54.000 -0.246 0.000 0.879 99 D CB 1.926 42.634 40.800 -0.154 0.000 1.179 99 D HN 0.304 nan 8.370 nan 0.000 0.456 100 P HA -0.145 nan 4.420 nan 0.000 0.225 100 P C 0.976 177.952 177.300 -0.540 0.000 1.148 100 P CA 0.707 63.231 63.100 -0.961 0.000 0.779 100 P CB 0.398 31.919 31.700 -0.299 0.000 0.780 101 E N 0.993 121.011 120.200 -0.305 0.000 2.160 101 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 101 E C 1.757 178.294 176.600 -0.104 0.000 0.991 101 E CA 1.326 57.639 56.400 -0.144 0.000 0.810 101 E CB -0.851 28.790 29.700 -0.099 0.000 0.742 101 E HN 0.156 nan 8.360 nan 0.000 0.466 102 N N -0.455 118.152 118.700 -0.155 0.000 2.396 102 N HA -0.100 4.639 4.740 -0.002 0.000 0.180 102 N C 1.221 176.805 175.510 0.123 0.000 1.028 102 N CA 0.718 53.766 53.050 -0.003 0.000 0.893 102 N CB -0.197 38.333 38.487 0.071 0.000 0.967 102 N HN 0.225 nan 8.380 nan 0.000 0.440 103 F N 1.654 121.623 119.950 0.033 0.000 2.134 103 F HA -0.002 4.523 4.527 -0.002 0.000 0.299 103 F C 2.522 178.344 175.800 0.038 0.000 1.097 103 F CA 0.453 58.461 58.000 0.012 0.000 1.264 103 F CB -0.987 37.992 39.000 -0.036 0.000 1.001 103 F HN 0.022 nan 8.300 nan 0.000 0.479 104 R N 0.779 121.392 120.500 0.187 0.000 2.081 104 R HA -0.133 4.206 4.340 -0.002 0.000 0.235 104 R C 2.216 178.569 176.300 0.089 0.000 1.131 104 R CA 1.201 57.374 56.100 0.122 0.000 0.960 104 R CB -0.451 29.890 30.300 0.069 0.000 0.856 104 R HN 0.290 nan 8.270 nan 0.000 0.436 105 L N 0.650 121.885 121.223 0.021 0.000 2.012 105 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 105 L C 2.524 179.431 176.870 0.062 0.000 1.073 105 L CA 0.822 55.618 54.840 -0.075 0.000 0.748 105 L CB -0.558 41.277 42.059 -0.372 0.000 0.891 105 L HN 0.277 nan 8.230 nan 0.000 0.431 106 L N 0.388 121.690 121.223 0.132 0.000 2.046 106 L HA -0.061 4.278 4.340 -0.002 0.000 0.208 106 L C 2.362 179.343 176.870 0.186 0.000 1.077 106 L CA 2.090 57.044 54.840 0.190 0.000 0.747 106 L CB -1.164 41.049 42.059 0.256 0.000 0.896 106 L HN 0.134 nan 8.230 nan 0.000 0.432 107 G N -0.737 108.198 108.800 0.224 0.000 2.418 107 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.217 107 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.217 107 G C 1.449 176.419 174.900 0.116 0.000 1.158 107 G CA 0.834 46.054 45.100 0.200 0.000 0.771 107 G HN 0.447 nan 8.290 nan 0.000 0.545 108 N N 0.260 119.034 118.700 0.123 0.000 2.188 108 N HA -0.075 4.663 4.740 -0.002 0.000 0.184 108 N C 2.329 177.899 175.510 0.099 0.000 1.018 108 N CA 0.884 54.002 53.050 0.115 0.000 0.858 108 N CB -0.404 38.155 38.487 0.121 0.000 0.989 108 N HN 0.195 nan 8.380 nan 0.000 0.426 109 V N 1.324 121.307 119.914 0.115 0.000 2.343 109 V HA -0.183 3.936 4.120 -0.002 0.000 0.247 109 V C 2.351 178.449 176.094 0.007 0.000 1.051 109 V CA 1.059 63.411 62.300 0.085 0.000 1.036 109 V CB -0.563 31.336 31.823 0.126 0.000 0.654 109 V HN 0.212 nan 8.190 nan 0.000 0.451 110 L N 0.130 121.340 121.223 -0.022 0.000 2.012 110 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 110 L C 2.376 179.173 176.870 -0.120 0.000 1.073 110 L CA 1.902 56.678 54.840 -0.107 0.000 0.748 110 L CB -0.630 41.277 42.059 -0.253 0.000 0.891 110 L HN 0.127 nan 8.230 nan 0.000 0.431 111 V N -0.940 118.937 119.914 -0.060 0.000 2.287 111 V HA -0.393 3.725 4.120 -0.002 0.000 0.248 111 V C 2.666 178.645 176.094 -0.192 0.000 1.053 111 V CA 2.022 64.283 62.300 -0.065 0.000 1.027 111 V CB -0.943 30.960 31.823 0.133 0.000 0.646 111 V HN 0.677 nan 8.190 nan 0.000 0.447 112 C N -0.760 118.490 119.300 -0.083 0.000 2.429 112 C HA -0.111 4.348 4.460 -0.002 0.000 0.277 112 C C 2.744 177.658 174.990 -0.127 0.000 1.262 112 C CA 0.878 59.842 59.018 -0.090 0.000 1.733 112 C CB -0.892 26.826 27.740 -0.037 0.000 2.010 112 C HN 0.456 nan 8.230 nan 0.000 0.483 113 V N 0.973 120.818 119.914 -0.115 0.000 2.343 113 V HA -0.220 3.899 4.120 -0.002 0.000 0.247 113 V C 2.332 178.346 176.094 -0.133 0.000 1.051 113 V CA 1.836 64.087 62.300 -0.083 0.000 1.036 113 V CB -0.616 31.157 31.823 -0.083 0.000 0.654 113 V HN 0.556 nan 8.190 nan 0.000 0.451 114 L N 0.068 121.124 121.223 -0.279 0.000 2.046 114 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 114 L C 2.750 179.319 176.870 -0.502 0.000 1.077 114 L CA 1.569 56.205 54.840 -0.339 0.000 0.747 114 L CB -0.844 40.851 42.059 -0.606 0.000 0.896 114 L HN 0.361 nan 8.230 nan 0.000 0.432 115 A N -0.998 121.312 122.820 -0.849 0.000 1.902 115 A HA -0.287 4.032 4.320 -0.002 0.000 0.217 115 A C 2.256 179.804 177.584 -0.059 0.000 1.181 115 A CA 1.768 53.519 52.037 -0.477 0.000 0.623 115 A CB -0.994 17.861 19.000 -0.242 0.000 0.818 115 A HN 0.530 nan 8.150 nan 0.000 0.443 116 H N -2.176 116.803 119.070 -0.151 0.000 2.353 116 H HA -0.185 4.370 4.556 -0.002 0.000 0.300 116 H C 2.158 177.420 175.328 -0.109 0.000 1.090 116 H CA 1.647 57.638 56.048 -0.096 0.000 1.327 116 H CB -0.181 29.526 29.762 -0.091 0.000 1.383 116 H HN 0.723 nan 8.280 nan 0.000 0.508 117 H N -0.534 118.359 119.070 -0.295 0.000 2.395 117 H HA -0.093 4.462 4.556 -0.002 0.000 0.299 117 H C 1.255 176.240 175.328 -0.572 0.000 1.070 117 H CA 1.382 57.112 56.048 -0.530 0.000 1.356 117 H CB 0.004 29.374 29.762 -0.654 0.000 1.401 117 H HN 0.339 nan 8.280 nan 0.000 0.524 118 F N -0.073 119.832 119.950 -0.075 0.000 2.717 118 F HA 0.183 4.709 4.527 -0.001 0.000 0.295 118 F C 1.973 177.774 175.800 0.001 0.000 1.117 118 F CA 0.412 58.399 58.000 -0.021 0.000 1.361 118 F CB 0.350 39.425 39.000 0.125 0.000 1.112 118 F HN 0.351 nan 8.300 nan 0.000 0.594 119 G N 1.196 110.072 108.800 0.127 0.000 2.622 119 G HA2 -0.472 3.486 3.960 -0.002 0.000 0.307 119 G HA3 -0.472 3.486 3.960 -0.002 0.000 0.307 119 G C 1.212 176.216 174.900 0.173 0.000 1.226 119 G CA 0.702 45.864 45.100 0.103 0.000 0.997 119 G HN 0.296 nan 8.290 nan 0.000 0.551 120 K N 0.985 121.455 120.400 0.118 0.000 2.280 120 K HA -0.085 4.234 4.320 -0.002 0.000 0.202 120 K C 2.390 179.066 176.600 0.127 0.000 1.047 120 K CA 1.908 58.260 56.287 0.109 0.000 0.942 120 K CB -0.183 32.357 32.500 0.067 0.000 0.739 120 K HN 0.607 nan 8.250 nan 0.000 0.457 121 E N -0.340 119.959 120.200 0.165 0.000 2.204 121 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 121 E C -0.023 176.680 176.600 0.172 0.000 0.989 121 E CA 0.356 56.851 56.400 0.158 0.000 0.824 121 E CB 0.013 29.836 29.700 0.205 0.000 0.756 121 E HN 0.191 nan 8.360 nan 0.000 0.477 122 F N 2.931 122.935 119.950 0.091 0.000 2.661 122 F HA 0.092 4.618 4.527 -0.002 0.000 0.356 122 F C 0.213 176.049 175.800 0.060 0.000 1.244 122 F CA -0.208 57.832 58.000 0.067 0.000 1.290 122 F CB -0.454 38.609 39.000 0.105 0.000 1.677 122 F HN -0.143 nan 8.300 nan 0.000 0.649 123 T N 1.421 115.911 114.554 -0.107 0.000 2.748 123 T HA 0.176 4.525 4.350 -0.002 0.000 0.304 123 T C -1.566 173.035 174.700 -0.164 0.000 1.041 123 T CA -1.346 60.704 62.100 -0.083 0.000 1.033 123 T CB 0.993 69.825 68.868 -0.060 0.000 0.995 123 T HN 0.158 nan 8.240 nan 0.000 0.536 124 P HA 0.008 nan 4.420 nan 0.000 0.215 124 P C -1.480 175.759 177.300 -0.102 0.000 1.153 124 P CA 1.121 64.178 63.100 -0.071 0.000 0.853 124 P CB -1.086 30.601 31.700 -0.022 0.000 0.788 125 P HA -0.079 nan 4.420 nan 0.000 0.217 125 P C 1.608 178.828 177.300 -0.133 0.000 1.151 125 P CA 0.931 63.976 63.100 -0.092 0.000 0.828 125 P CB -0.394 31.264 31.700 -0.069 0.000 0.788 126 V N 0.147 119.944 119.914 -0.195 0.000 2.343 126 V HA -0.279 3.840 4.120 -0.002 0.000 0.247 126 V C 2.717 178.620 176.094 -0.319 0.000 1.051 126 V CA 1.962 64.118 62.300 -0.240 0.000 1.036 126 V CB -1.186 30.459 31.823 -0.297 0.000 0.654 126 V HN 0.206 nan 8.190 nan 0.000 0.451 127 Q N 0.001 119.464 119.800 -0.562 0.000 2.050 127 Q HA -0.232 4.107 4.340 -0.002 0.000 0.202 127 Q C 2.271 178.251 176.000 -0.034 0.000 0.980 127 Q CA 2.110 57.684 55.803 -0.382 0.000 0.840 127 Q CB -0.305 28.309 28.738 -0.206 0.000 0.898 127 Q HN 0.614 nan 8.270 nan 0.000 0.424 128 A N 0.892 123.676 122.820 -0.060 0.000 1.908 128 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 128 A C 2.299 179.869 177.584 -0.024 0.000 1.181 128 A CA 1.881 53.907 52.037 -0.019 0.000 0.627 128 A CB -1.018 17.961 19.000 -0.034 0.000 0.818 128 A HN 0.594 nan 8.150 nan 0.000 0.445 129 A N -1.605 121.175 122.820 -0.065 0.000 1.902 129 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 129 A C 2.092 179.597 177.584 -0.132 0.000 1.181 129 A CA 1.599 53.561 52.037 -0.124 0.000 0.623 129 A CB -0.802 18.087 19.000 -0.185 0.000 0.818 129 A HN 0.578 nan 8.150 nan 0.000 0.443 130 Y N 0.313 120.600 120.300 -0.022 0.000 2.293 130 Y HA -0.186 4.363 4.550 -0.001 0.000 0.291 130 Y C 2.815 178.754 175.900 0.066 0.000 1.137 130 Y CA 1.676 59.809 58.100 0.054 0.000 1.202 130 Y CB -0.034 38.536 38.460 0.183 0.000 0.990 130 Y HN 0.343 nan 8.280 nan 0.000 0.537 131 Q N 0.413 120.325 119.800 0.186 0.000 2.119 131 Q HA -0.175 4.164 4.340 -0.002 0.000 0.201 131 Q C 1.988 178.037 176.000 0.081 0.000 0.972 131 Q CA 1.250 57.135 55.803 0.137 0.000 0.847 131 Q CB -0.272 28.530 28.738 0.107 0.000 0.903 131 Q HN 0.522 nan 8.270 nan 0.000 0.433 132 K N 0.177 120.595 120.400 0.031 0.000 2.026 132 K HA -0.095 4.224 4.320 -0.002 0.000 0.208 132 K C 2.251 178.853 176.600 0.004 0.000 1.048 132 K CA 1.295 57.582 56.287 0.001 0.000 0.929 132 K CB -0.168 32.304 32.500 -0.048 0.000 0.713 132 K HN -0.010 nan 8.250 nan 0.000 0.439 133 V N 1.596 121.502 119.914 -0.013 0.000 2.255 133 V HA -0.241 3.878 4.120 -0.002 0.000 0.247 133 V C 2.441 178.587 176.094 0.086 0.000 1.051 133 V CA 2.097 64.397 62.300 -0.000 0.000 1.018 133 V CB -0.616 31.165 31.823 -0.069 0.000 0.641 133 V HN 0.269 nan 8.190 nan 0.000 0.445 134 V N -1.072 118.935 119.914 0.156 0.000 2.548 134 V HA -0.020 4.099 4.120 -0.002 0.000 0.249 134 V C 2.443 178.614 176.094 0.129 0.000 1.055 134 V CA 1.618 64.052 62.300 0.223 0.000 1.065 134 V CB -1.168 30.806 31.823 0.252 0.000 0.681 134 V HN 0.375 nan 8.190 nan 0.000 0.462 135 A N 1.573 124.448 122.820 0.092 0.000 1.902 135 A HA 0.045 4.364 4.320 -0.002 0.000 0.217 135 A C 2.397 180.000 177.584 0.031 0.000 1.181 135 A CA 2.003 54.079 52.037 0.066 0.000 0.623 135 A CB -1.512 17.523 19.000 0.058 0.000 0.818 135 A HN 0.695 nan 8.150 nan 0.000 0.443 136 G N -0.635 108.171 108.800 0.011 0.000 2.418 136 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.217 136 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.217 136 G C 1.511 176.340 174.900 -0.119 0.000 1.158 136 G CA 1.246 46.333 45.100 -0.022 0.000 0.771 136 G HN 0.316 nan 8.290 nan 0.000 0.545 137 V N 1.473 121.268 119.914 -0.198 0.000 2.358 137 V HA -0.100 4.019 4.120 -0.002 0.000 0.246 137 V C 3.324 179.094 176.094 -0.541 0.000 1.047 137 V CA 1.972 63.924 62.300 -0.580 0.000 1.035 137 V CB -0.793 30.660 31.823 -0.616 0.000 0.658 137 V HN 0.475 nan 8.190 nan 0.000 0.452 138 A N 0.413 123.107 122.820 -0.210 0.000 1.883 138 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 138 A C 2.075 179.684 177.584 0.042 0.000 1.186 138 A CA 2.123 54.138 52.037 -0.037 0.000 0.624 138 A CB -0.694 18.385 19.000 0.131 0.000 0.822 138 A HN 0.586 nan 8.150 nan 0.000 0.444 139 N N 0.367 119.095 118.700 0.046 0.000 2.120 139 N HA -0.102 4.637 4.740 -0.002 0.000 0.188 139 N C 1.885 177.461 175.510 0.110 0.000 1.024 139 N CA 1.594 54.735 53.050 0.152 0.000 0.852 139 N CB -0.580 37.986 38.487 0.132 0.000 1.003 139 N HN 0.479 nan 8.380 nan 0.000 0.424 140 A N 0.822 123.610 122.820 -0.054 0.000 1.898 140 A HA -0.057 4.262 4.320 -0.002 0.000 0.216 140 A C 2.201 179.712 177.584 -0.122 0.000 1.181 140 A CA 0.839 52.833 52.037 -0.072 0.000 0.620 140 A CB -0.682 18.245 19.000 -0.121 0.000 0.819 140 A HN 0.214 nan 8.150 nan 0.000 0.442 141 L N -0.516 120.500 121.223 -0.345 0.000 2.191 141 L HA 0.020 4.359 4.340 -0.002 0.000 0.212 141 L C 2.287 179.053 176.870 -0.174 0.000 1.103 141 L CA 1.777 56.352 54.840 -0.441 0.000 0.769 141 L CB -0.388 41.082 42.059 -0.982 0.000 0.908 141 L HN 0.322 nan 8.230 nan 0.000 0.438 142 A N -2.651 120.197 122.820 0.046 0.000 2.307 142 A HA -0.042 4.277 4.320 -0.002 0.000 0.218 142 A C 1.792 179.154 177.584 -0.370 0.000 1.228 142 A CA 0.429 52.548 52.037 0.136 0.000 0.857 142 A CB -0.996 18.192 19.000 0.313 0.000 0.897 142 A HN 0.625 nan 8.150 nan 0.000 0.495 143 H N 0.610 119.497 119.070 -0.305 0.000 2.421 143 H HA -0.048 4.507 4.556 -0.001 0.000 0.298 143 H C 1.580 176.758 175.328 -0.250 0.000 1.087 143 H CA 1.850 57.729 56.048 -0.282 0.000 1.330 143 H CB 0.236 29.961 29.762 -0.062 0.000 1.388 143 H HN 0.170 nan 8.280 nan 0.000 0.526 144 K N -0.026 120.200 120.400 -0.290 0.000 2.442 144 K HA -0.103 4.215 4.320 -0.002 0.000 0.198 144 K C 0.985 177.412 176.600 -0.288 0.000 1.042 144 K CA 0.639 56.750 56.287 -0.294 0.000 0.958 144 K CB -0.174 32.168 32.500 -0.263 0.000 0.766 144 K HN 0.494 nan 8.250 nan 0.000 0.474 145 Y N -0.190 119.976 120.300 -0.224 0.000 2.523 145 Y HA 0.062 4.611 4.550 -0.001 0.000 0.279 145 Y C 0.958 176.852 175.900 -0.011 0.000 1.139 145 Y CA -0.112 57.925 58.100 -0.106 0.000 1.296 145 Y CB -0.126 38.292 38.460 -0.070 0.000 1.045 145 Y HN 0.156 nan 8.280 nan 0.000 0.538 146 H N 0.000 119.067 119.070 -0.005 0.000 2.539 146 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 146 H CA 0.000 56.013 56.048 -0.059 0.000 1.023 146 H CB 0.000 29.712 29.762 -0.084 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496