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 2cj4_1_B DATA FIRST_RESID 5 DATA SEQUENCE NLVETTcKNT PNYQLcLKTL LSDKRSATGD ITTLALIMVD AIKAKANQAA DATA SEQUENCE VTISKLRHSN PPAAWKGPLK NcAFSYKVIL TASLPEAIEA LTKGDPKFAE DATA SEQUENCE DGMVGSSGDA QEcEEYFKGS KSPFSALNIA VHELSDVGRA IVRNLL 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.524 175.510 0.024 0.000 1.280 5 N CA 0.000 53.062 53.050 0.020 0.000 0.885 5 N CB 0.000 38.501 38.487 0.024 0.000 1.341 6 L N 0.113 121.346 121.223 0.017 0.000 2.083 6 L HA 0.133 4.472 4.340 -0.001 0.000 0.209 6 L C 1.603 178.485 176.870 0.021 0.000 1.083 6 L CA 1.527 56.377 54.840 0.016 0.000 0.752 6 L CB -0.292 41.773 42.059 0.009 0.000 0.899 6 L HN 0.184 nan 8.230 nan 0.000 0.433 7 V N -0.384 119.540 119.914 0.016 0.000 2.295 7 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 7 V C 2.507 178.623 176.094 0.037 0.000 1.049 7 V CA 2.046 64.352 62.300 0.009 0.000 1.024 7 V CB -0.533 31.285 31.823 -0.009 0.000 0.648 7 V HN 0.490 nan 8.190 nan 0.000 0.447 8 E N -0.382 119.857 120.200 0.066 0.000 2.077 8 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 8 E C 2.318 179.015 176.600 0.162 0.000 0.989 8 E CA 1.842 58.334 56.400 0.152 0.000 0.800 8 E CB -0.249 29.530 29.700 0.132 0.000 0.746 8 E HN 0.561 nan 8.360 nan 0.000 0.452 9 T N 0.183 114.788 114.554 0.086 0.000 2.777 9 T HA -0.117 4.232 4.350 -0.001 0.000 0.266 9 T C 1.986 176.725 174.700 0.065 0.000 1.040 9 T CA 1.605 63.742 62.100 0.062 0.000 1.141 9 T CB -0.330 68.558 68.868 0.034 0.000 0.868 9 T HN 0.173 nan 8.240 nan 0.000 0.444 10 T N 1.206 115.793 114.554 0.055 0.000 2.708 10 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 10 T C 2.309 177.049 174.700 0.066 0.000 1.037 10 T CA 1.252 63.378 62.100 0.043 0.000 1.146 10 T CB -0.719 68.163 68.868 0.022 0.000 0.865 10 T HN 0.423 nan 8.240 nan 0.000 0.435 11 c N 1.274 119.928 118.600 0.091 0.000 2.425 11 c HA -0.010 4.559 4.570 -0.001 0.000 0.277 11 c C 2.731 177.003 174.090 0.303 0.000 1.280 11 c CA 0.512 56.915 56.329 0.124 0.000 1.744 11 c CB -0.839 41.647 42.510 -0.040 0.000 1.989 11 c HN 0.616 nan 8.230 nan 0.000 0.491 12 K N 1.288 121.883 120.400 0.325 0.000 2.103 12 K HA -0.176 4.144 4.320 -0.001 0.000 0.207 12 K C 1.137 177.785 176.600 0.080 0.000 1.048 12 K CA 1.687 58.067 56.287 0.155 0.000 0.930 12 K CB -0.277 32.222 32.500 -0.001 0.000 0.716 12 K HN 0.387 nan 8.250 nan 0.000 0.444 13 N N 1.037 119.778 118.700 0.069 0.000 2.623 13 N HA -0.007 4.732 4.740 -0.001 0.000 0.263 13 N C -1.381 174.151 175.510 0.037 0.000 1.218 13 N CA 0.091 53.163 53.050 0.037 0.000 0.949 13 N CB 0.222 38.724 38.487 0.024 0.000 1.270 13 N HN 0.360 nan 8.380 nan 0.000 0.507 14 T N -4.117 110.469 114.554 0.053 0.000 2.865 14 T HA 0.459 4.808 4.350 -0.001 0.000 0.294 14 T C -2.176 172.547 174.700 0.039 0.000 1.119 14 T CA -1.401 60.721 62.100 0.036 0.000 1.007 14 T CB 1.657 70.544 68.868 0.033 0.000 1.225 14 T HN -0.197 nan 8.240 nan 0.000 0.515 15 P HA 0.183 nan 4.420 nan 0.000 0.237 15 P C -0.089 177.232 177.300 0.034 0.000 1.178 15 P CA 0.532 63.643 63.100 0.019 0.000 0.766 15 P CB -0.013 31.684 31.700 -0.004 0.000 0.876 16 N N -0.750 117.978 118.700 0.046 0.000 2.732 16 N HA 0.008 4.748 4.740 -0.001 0.000 0.247 16 N C 0.086 175.640 175.510 0.074 0.000 1.305 16 N CA -0.518 52.565 53.050 0.055 0.000 0.762 16 N CB 0.166 38.666 38.487 0.022 0.000 1.361 16 N HN -0.235 nan 8.380 nan 0.000 0.545 17 Y N 2.692 122.989 120.300 -0.006 0.000 2.097 17 Y HA -0.217 4.333 4.550 -0.001 0.000 0.282 17 Y C 1.851 177.749 175.900 -0.004 0.000 1.152 17 Y CA 2.212 60.309 58.100 -0.005 0.000 1.136 17 Y CB 0.230 38.688 38.460 -0.004 0.000 0.975 17 Y HN 0.555 nan 8.280 nan 0.000 0.498 18 Q N -0.717 119.060 119.800 -0.038 0.000 2.084 18 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 18 Q C 2.229 178.152 176.000 -0.127 0.000 0.978 18 Q CA 1.621 57.350 55.803 -0.123 0.000 0.844 18 Q CB -0.395 28.349 28.738 0.010 0.000 0.898 18 Q HN 0.503 nan 8.270 nan 0.000 0.426 19 L N 0.441 121.624 121.223 -0.066 0.000 2.046 19 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 19 L C 2.375 179.195 176.870 -0.083 0.000 1.077 19 L CA 1.695 56.501 54.840 -0.056 0.000 0.747 19 L CB -0.897 41.147 42.059 -0.025 0.000 0.896 19 L HN 0.363 nan 8.230 nan 0.000 0.432 20 c N -0.867 117.672 118.600 -0.101 0.000 2.413 20 c HA -0.180 4.390 4.570 -0.001 0.000 0.277 20 c C 2.776 176.774 174.090 -0.153 0.000 1.228 20 c CA 1.183 57.448 56.329 -0.106 0.000 1.731 20 c CB -1.161 41.296 42.510 -0.088 0.000 2.042 20 c HN 0.655 nan 8.230 nan 0.000 0.468 21 L N 1.344 122.406 121.223 -0.268 0.000 1.989 21 L HA -0.142 4.197 4.340 -0.001 0.000 0.211 21 L C 2.634 179.410 176.870 -0.157 0.000 1.071 21 L CA 2.112 56.785 54.840 -0.278 0.000 0.749 21 L CB -0.691 41.090 42.059 -0.464 0.000 0.890 21 L HN 0.348 nan 8.230 nan 0.000 0.431 22 K N -1.745 118.576 120.400 -0.132 0.000 2.148 22 K HA -0.085 4.234 4.320 -0.001 0.000 0.204 22 K C 1.873 178.437 176.600 -0.060 0.000 1.050 22 K CA 1.612 57.851 56.287 -0.080 0.000 0.942 22 K CB -0.265 32.198 32.500 -0.062 0.000 0.724 22 K HN 0.372 nan 8.250 nan 0.000 0.446 23 T N 1.869 116.387 114.554 -0.061 0.000 2.737 23 T HA -0.050 4.299 4.350 -0.001 0.000 0.265 23 T C 1.860 176.535 174.700 -0.041 0.000 1.038 23 T CA 0.945 63.019 62.100 -0.043 0.000 1.144 23 T CB -0.100 68.745 68.868 -0.038 0.000 0.866 23 T HN 0.087 nan 8.240 nan 0.000 0.434 24 L N 0.372 121.564 121.223 -0.051 0.000 2.044 24 L HA 0.082 4.421 4.340 -0.001 0.000 0.205 24 L C 2.326 179.173 176.870 -0.038 0.000 1.075 24 L CA 1.047 55.862 54.840 -0.042 0.000 0.747 24 L CB -0.487 41.544 42.059 -0.047 0.000 0.903 24 L HN 0.230 nan 8.230 nan 0.000 0.435 25 L N -0.286 120.909 121.223 -0.047 0.000 2.478 25 L HA -0.068 4.271 4.340 -0.001 0.000 0.223 25 L C 2.524 179.377 176.870 -0.029 0.000 1.140 25 L CA 0.712 55.530 54.840 -0.037 0.000 0.842 25 L CB -0.357 41.675 42.059 -0.044 0.000 0.953 25 L HN 0.349 nan 8.230 nan 0.000 0.452 26 S N -2.664 113.019 115.700 -0.029 0.000 2.527 26 S HA -0.042 4.427 4.470 -0.001 0.000 0.222 26 S C 0.702 175.291 174.600 -0.018 0.000 0.985 26 S CA -0.165 58.022 58.200 -0.022 0.000 0.921 26 S CB -0.099 63.087 63.200 -0.022 0.000 0.772 26 S HN 0.294 nan 8.310 nan 0.000 0.529 27 D N 1.554 121.943 120.400 -0.018 0.000 2.280 27 D HA 0.230 4.869 4.640 -0.001 0.000 0.236 27 D C 0.699 176.991 176.300 -0.013 0.000 1.082 27 D CA -0.364 53.628 54.000 -0.014 0.000 0.834 27 D CB 1.624 42.415 40.800 -0.014 0.000 1.100 27 D HN 0.145 nan 8.370 nan 0.000 0.486 28 K N 3.365 123.759 120.400 -0.010 0.000 2.160 28 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 28 K C 1.474 178.069 176.600 -0.008 0.000 1.047 28 K CA 1.151 57.433 56.287 -0.009 0.000 0.930 28 K CB 0.227 32.723 32.500 -0.007 0.000 0.720 28 K HN 0.366 nan 8.250 nan 0.000 0.450 29 R N 0.149 120.644 120.500 -0.008 0.000 2.285 29 R HA -0.054 4.285 4.340 -0.001 0.000 0.213 29 R C 2.239 178.535 176.300 -0.007 0.000 1.068 29 R CA 1.230 57.326 56.100 -0.007 0.000 1.004 29 R CB -0.078 30.218 30.300 -0.006 0.000 0.873 29 R HN 0.321 nan 8.270 nan 0.000 0.467 30 S N 0.012 115.706 115.700 -0.010 0.000 2.489 30 S HA 0.047 4.516 4.470 -0.001 0.000 0.228 30 S C 2.111 176.706 174.600 -0.009 0.000 0.995 30 S CA 0.510 58.704 58.200 -0.011 0.000 0.934 30 S CB 0.242 63.432 63.200 -0.017 0.000 0.771 30 S HN 0.311 nan 8.310 nan 0.000 0.522 31 A N 2.172 124.988 122.820 -0.007 0.000 1.933 31 A HA -0.027 4.292 4.320 -0.001 0.000 0.218 31 A C 2.355 179.937 177.584 -0.003 0.000 1.175 31 A CA 1.952 53.986 52.037 -0.005 0.000 0.628 31 A CB -1.049 17.948 19.000 -0.005 0.000 0.814 31 A HN 0.805 nan 8.150 nan 0.000 0.444 32 T N -4.047 110.505 114.554 -0.003 0.000 3.058 32 T HA 0.422 4.772 4.350 -0.001 0.000 0.278 32 T C 0.803 175.502 174.700 -0.001 0.000 0.974 32 T CA 0.433 62.532 62.100 -0.001 0.000 0.893 32 T CB -0.072 68.796 68.868 -0.001 0.000 1.138 32 T HN 0.549 nan 8.240 nan 0.000 0.529 33 G N 2.684 111.483 108.800 -0.003 0.000 2.380 33 G HA2 0.411 4.370 3.960 -0.001 0.000 0.242 33 G HA3 0.411 4.370 3.960 -0.001 0.000 0.242 33 G C -0.053 174.846 174.900 -0.002 0.000 1.298 33 G CA -0.358 44.741 45.100 -0.003 0.000 0.878 33 G HN 0.571 nan 8.290 nan 0.000 0.542 34 D N 1.420 121.820 120.400 -0.001 0.000 2.393 34 D HA 0.045 4.684 4.640 -0.001 0.000 0.246 34 D C 1.575 177.874 176.300 -0.001 0.000 1.275 34 D CA -0.779 53.221 54.000 -0.000 0.000 0.979 34 D CB 0.683 41.483 40.800 -0.000 0.000 1.101 34 D HN 0.228 nan 8.370 nan 0.000 0.505 35 I N -0.752 119.817 120.570 -0.001 0.000 2.286 35 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 35 I C 2.064 178.180 176.117 -0.002 0.000 1.115 35 I CA 1.384 62.683 61.300 -0.001 0.000 1.392 35 I CB -0.411 37.588 38.000 -0.001 0.000 1.065 35 I HN 0.445 nan 8.210 nan 0.000 0.418 36 T N -0.127 114.426 114.554 -0.001 0.000 2.746 36 T HA -0.175 4.175 4.350 -0.001 0.000 0.267 36 T C 1.911 176.611 174.700 -0.000 0.000 1.039 36 T CA 2.029 64.129 62.100 -0.000 0.000 1.142 36 T CB -0.378 68.491 68.868 0.001 0.000 0.866 36 T HN 0.356 nan 8.240 nan 0.000 0.444 37 T N 2.615 117.169 114.554 -0.001 0.000 2.684 37 T HA 0.005 4.354 4.350 -0.001 0.000 0.267 37 T C 1.984 176.681 174.700 -0.004 0.000 1.036 37 T CA 0.953 63.051 62.100 -0.002 0.000 1.148 37 T CB -0.512 68.355 68.868 -0.002 0.000 0.863 37 T HN 0.277 nan 8.240 nan 0.000 0.436 38 L N 0.792 122.012 121.223 -0.005 0.000 2.079 38 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 38 L C 3.076 179.941 176.870 -0.008 0.000 1.081 38 L CA 1.254 56.089 54.840 -0.008 0.000 0.752 38 L CB -0.815 41.240 42.059 -0.008 0.000 0.896 38 L HN 0.243 nan 8.230 nan 0.000 0.433 39 A N 0.391 123.208 122.820 -0.005 0.000 1.902 39 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 39 A C 2.281 179.863 177.584 -0.003 0.000 1.181 39 A CA 1.484 53.518 52.037 -0.004 0.000 0.623 39 A CB -0.703 18.296 19.000 -0.002 0.000 0.818 39 A HN 0.357 nan 8.150 nan 0.000 0.443 40 L N -0.642 120.580 121.223 -0.001 0.000 2.083 40 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 40 L C 2.465 179.334 176.870 -0.002 0.000 1.083 40 L CA 1.119 55.959 54.840 0.000 0.000 0.752 40 L CB -0.485 41.575 42.059 0.001 0.000 0.899 40 L HN 0.387 nan 8.230 nan 0.000 0.433 41 I N -0.983 119.584 120.570 -0.005 0.000 2.163 41 I HA -0.351 3.818 4.170 -0.001 0.000 0.243 41 I C 2.593 178.705 176.117 -0.008 0.000 1.085 41 I CA 1.309 62.604 61.300 -0.008 0.000 1.347 41 I CB -0.169 37.824 38.000 -0.011 0.000 1.044 41 I HN 0.303 nan 8.210 nan 0.000 0.408 42 M N 0.483 120.078 119.600 -0.009 0.000 2.117 42 M HA -0.138 4.341 4.480 -0.001 0.000 0.262 42 M C 2.137 178.434 176.300 -0.004 0.000 1.065 42 M CA 1.797 57.091 55.300 -0.010 0.000 1.114 42 M CB -0.390 32.203 32.600 -0.013 0.000 1.361 42 M HN -0.000 nan 8.290 nan 0.000 0.408 43 V N 0.429 120.342 119.914 -0.001 0.000 2.332 43 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 43 V C 1.925 178.022 176.094 0.005 0.000 1.055 43 V CA 2.073 64.375 62.300 0.003 0.000 1.038 43 V CB -1.041 30.785 31.823 0.005 0.000 0.651 43 V HN 0.398 nan 8.190 nan 0.000 0.450 44 D N 0.320 120.720 120.400 0.002 0.000 2.144 44 D HA -0.104 4.535 4.640 -0.001 0.000 0.199 44 D C 2.218 178.519 176.300 0.002 0.000 0.984 44 D CA 1.580 55.581 54.000 0.001 0.000 0.834 44 D CB -0.301 40.498 40.800 -0.002 0.000 0.955 44 D HN 0.443 nan 8.370 nan 0.000 0.465 45 A N 0.468 123.288 122.820 0.000 0.000 1.898 45 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 45 A C 2.340 179.930 177.584 0.011 0.000 1.181 45 A CA 0.837 52.875 52.037 0.001 0.000 0.620 45 A CB -0.640 18.357 19.000 -0.004 0.000 0.819 45 A HN 0.201 nan 8.150 nan 0.000 0.442 46 I N -0.493 120.086 120.570 0.015 0.000 2.179 46 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 46 I C 2.525 178.667 176.117 0.041 0.000 1.088 46 I CA 1.831 63.150 61.300 0.032 0.000 1.357 46 I CB -0.269 37.747 38.000 0.028 0.000 1.051 46 I HN 0.346 nan 8.210 nan 0.000 0.409 47 K N 1.377 121.793 120.400 0.027 0.000 2.063 47 K HA -0.222 4.097 4.320 -0.001 0.000 0.208 47 K C 2.233 178.843 176.600 0.016 0.000 1.048 47 K CA 1.623 57.926 56.287 0.026 0.000 0.928 47 K CB -0.141 32.367 32.500 0.014 0.000 0.713 47 K HN 0.309 nan 8.250 nan 0.000 0.442 48 A N 1.668 124.492 122.820 0.007 0.000 1.883 48 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 48 A C 1.963 179.540 177.584 -0.012 0.000 1.186 48 A CA 1.575 53.609 52.037 -0.006 0.000 0.624 48 A CB -0.344 18.652 19.000 -0.007 0.000 0.822 48 A HN 0.199 nan 8.150 nan 0.000 0.444 49 K N -0.269 120.132 120.400 0.002 0.000 2.097 49 K HA 0.029 4.348 4.320 -0.001 0.000 0.205 49 K C 2.268 178.851 176.600 -0.029 0.000 1.050 49 K CA 1.215 57.499 56.287 -0.005 0.000 0.938 49 K CB -0.704 31.813 32.500 0.029 0.000 0.718 49 K HN 0.451 nan 8.250 nan 0.000 0.442 50 A N 1.670 124.511 122.820 0.035 0.000 1.902 50 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 50 A C 1.969 179.512 177.584 -0.069 0.000 1.181 50 A CA 1.823 53.907 52.037 0.078 0.000 0.623 50 A CB -0.742 18.398 19.000 0.234 0.000 0.818 50 A HN 0.413 nan 8.150 nan 0.000 0.443 51 N N -0.632 118.043 118.700 -0.042 0.000 2.120 51 N HA -0.181 4.558 4.740 -0.001 0.000 0.188 51 N C 2.026 177.460 175.510 -0.127 0.000 1.024 51 N CA 1.497 54.506 53.050 -0.067 0.000 0.852 51 N CB -0.177 38.287 38.487 -0.038 0.000 1.003 51 N HN 0.619 nan 8.380 nan 0.000 0.424 52 Q N 0.184 119.906 119.800 -0.130 0.000 2.084 52 Q HA -0.085 4.254 4.340 -0.001 0.000 0.202 52 Q C 2.226 178.064 176.000 -0.270 0.000 0.978 52 Q CA 1.360 57.071 55.803 -0.153 0.000 0.844 52 Q CB -0.102 28.571 28.738 -0.107 0.000 0.898 52 Q HN 0.427 nan 8.270 nan 0.000 0.426 53 A N 1.128 123.708 122.820 -0.401 0.000 1.877 53 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 53 A C 2.301 179.445 177.584 -0.733 0.000 1.186 53 A CA 1.694 53.292 52.037 -0.732 0.000 0.620 53 A CB -0.863 17.416 19.000 -1.202 0.000 0.822 53 A HN 0.412 nan 8.150 nan 0.000 0.443 54 A N -0.689 121.822 122.820 -0.514 0.000 1.902 54 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 54 A C 2.231 179.688 177.584 -0.211 0.000 1.181 54 A CA 1.869 53.738 52.037 -0.279 0.000 0.623 54 A CB -0.900 18.036 19.000 -0.106 0.000 0.818 54 A HN 0.411 nan 8.150 nan 0.000 0.443 55 V N -0.404 119.394 119.914 -0.193 0.000 2.427 55 V HA -0.187 3.933 4.120 -0.001 0.000 0.248 55 V C 2.710 178.713 176.094 -0.153 0.000 1.051 55 V CA 2.337 64.559 62.300 -0.131 0.000 1.048 55 V CB -1.145 30.617 31.823 -0.102 0.000 0.666 55 V HN 0.603 nan 8.190 nan 0.000 0.456 56 T N 0.427 114.833 114.554 -0.247 0.000 2.746 56 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 56 T C 1.830 176.362 174.700 -0.280 0.000 1.039 56 T CA 1.742 63.684 62.100 -0.263 0.000 1.142 56 T CB -0.274 68.374 68.868 -0.366 0.000 0.866 56 T HN 0.342 nan 8.240 nan 0.000 0.444 57 I N 0.947 121.262 120.570 -0.425 0.000 2.179 57 I HA -0.197 3.973 4.170 -0.001 0.000 0.242 57 I C 2.788 178.883 176.117 -0.037 0.000 1.088 57 I CA 1.078 62.218 61.300 -0.266 0.000 1.357 57 I CB -0.435 37.416 38.000 -0.249 0.000 1.051 57 I HN 0.229 nan 8.210 nan 0.000 0.409 58 S N 0.734 116.430 115.700 -0.008 0.000 2.359 58 S HA -0.287 4.182 4.470 -0.001 0.000 0.224 58 S C 2.114 176.843 174.600 0.215 0.000 1.035 58 S CA 2.047 60.331 58.200 0.140 0.000 1.018 58 S CB -0.178 63.076 63.200 0.091 0.000 0.876 58 S HN 0.243 nan 8.310 nan 0.000 0.448 59 K N 1.084 121.537 120.400 0.088 0.000 2.032 59 K HA 0.006 4.325 4.320 -0.001 0.000 0.209 59 K C 2.018 178.703 176.600 0.143 0.000 1.048 59 K CA 1.741 58.086 56.287 0.096 0.000 0.927 59 K CB -0.730 31.791 32.500 0.035 0.000 0.712 59 K HN 0.476 nan 8.250 nan 0.000 0.441 60 L N 0.024 121.324 121.223 0.130 0.000 2.046 60 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 60 L C 2.519 179.513 176.870 0.205 0.000 1.077 60 L CA 1.417 56.382 54.840 0.208 0.000 0.747 60 L CB -0.348 41.861 42.059 0.250 0.000 0.896 60 L HN 0.165 nan 8.230 nan 0.000 0.432 61 R N -1.084 119.500 120.500 0.139 0.000 2.148 61 R HA -0.089 4.251 4.340 -0.001 0.000 0.227 61 R C 1.569 177.802 176.300 -0.111 0.000 1.103 61 R CA 0.783 56.894 56.100 0.018 0.000 0.983 61 R CB -0.186 30.074 30.300 -0.067 0.000 0.874 61 R HN 0.477 nan 8.270 nan 0.000 0.451 62 H N -1.212 117.902 119.070 0.075 0.000 2.517 62 H HA 0.244 4.800 4.556 -0.000 0.000 0.282 62 H C 0.116 175.475 175.328 0.052 0.000 1.023 62 H CA 0.216 56.296 56.048 0.053 0.000 1.169 62 H CB 0.868 30.652 29.762 0.036 0.000 1.454 62 H HN -0.024 nan 8.280 nan 0.000 0.556 63 S N 1.506 117.292 115.700 0.143 0.000 2.499 63 S HA 0.013 4.482 4.470 -0.001 0.000 0.238 63 S C 0.316 174.963 174.600 0.078 0.000 1.205 63 S CA -0.538 57.727 58.200 0.109 0.000 1.203 63 S CB -0.180 63.090 63.200 0.117 0.000 0.954 63 S HN 0.410 nan 8.310 nan 0.000 0.484 64 N N 3.170 121.904 118.700 0.056 0.000 2.688 64 N HA -0.103 4.636 4.740 -0.001 0.000 0.258 64 N C -2.442 173.074 175.510 0.009 0.000 1.016 64 N CA 0.322 53.387 53.050 0.024 0.000 0.747 64 N CB -0.582 37.911 38.487 0.010 0.000 0.895 64 N HN 0.311 nan 8.380 nan 0.000 0.543 65 P HA 0.265 nan 4.420 nan 0.000 0.272 65 P C -2.438 174.806 177.300 -0.093 0.000 1.230 65 P CA -0.842 62.282 63.100 0.039 0.000 0.788 65 P CB -0.044 31.793 31.700 0.229 0.000 0.949 66 P HA 0.036 nan 4.420 nan 0.000 0.269 66 P C 0.743 177.955 177.300 -0.147 0.000 1.209 66 P CA -0.050 62.852 63.100 -0.331 0.000 0.776 66 P CB 0.362 31.656 31.700 -0.677 0.000 0.876 67 A N 3.358 126.124 122.820 -0.090 0.000 1.917 67 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 67 A C 2.122 179.718 177.584 0.021 0.000 1.182 67 A CA 2.197 54.221 52.037 -0.023 0.000 0.633 67 A CB -1.518 17.465 19.000 -0.028 0.000 0.819 67 A HN 0.601 nan 8.150 nan 0.000 0.448 68 A N -2.540 120.288 122.820 0.014 0.000 2.209 68 A HA 0.026 4.345 4.320 -0.001 0.000 0.212 68 A C 1.477 179.220 177.584 0.264 0.000 1.158 68 A CA 0.790 52.881 52.037 0.090 0.000 0.742 68 A CB -0.647 18.397 19.000 0.074 0.000 0.790 68 A HN 0.718 nan 8.150 nan 0.000 0.472 69 W N -0.064 121.255 121.300 0.031 0.000 3.139 69 W HA 0.212 4.870 4.660 -0.002 0.000 0.260 69 W C 1.785 178.317 176.519 0.023 0.000 1.312 69 W CA -0.006 57.381 57.345 0.071 0.000 1.606 69 W CB -0.152 29.422 29.460 0.190 0.000 1.118 69 W HN 0.326 nan 8.180 nan 0.000 0.675 70 K N 0.622 121.136 120.400 0.191 0.000 1.991 70 K HA -0.102 4.218 4.320 -0.001 0.000 0.212 70 K C 2.318 178.931 176.600 0.020 0.000 1.049 70 K CA 2.303 58.646 56.287 0.093 0.000 0.932 70 K CB -0.992 31.533 32.500 0.042 0.000 0.717 70 K HN 0.049 nan 8.250 nan 0.000 0.441 71 G N 0.477 109.249 108.800 -0.045 0.000 2.433 71 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.216 71 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.216 71 G C -0.969 173.778 174.900 -0.255 0.000 1.186 71 G CA 0.708 45.719 45.100 -0.147 0.000 0.779 71 G HN 0.347 nan 8.290 nan 0.000 0.543 72 P HA -0.090 nan 4.420 nan 0.000 0.215 72 P C 2.029 179.291 177.300 -0.064 0.000 1.157 72 P CA 0.884 63.721 63.100 -0.439 0.000 0.874 72 P CB -0.125 31.125 31.700 -0.749 0.000 0.790 73 L N -0.895 120.380 121.223 0.087 0.000 2.109 73 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 73 L C 2.586 179.552 176.870 0.160 0.000 1.086 73 L CA 1.398 56.372 54.840 0.224 0.000 0.760 73 L CB -0.691 41.514 42.059 0.244 0.000 0.910 73 L HN -0.061 nan 8.230 nan 0.000 0.437 74 K N 0.734 121.179 120.400 0.074 0.000 2.057 74 K HA -0.190 4.130 4.320 -0.001 0.000 0.207 74 K C 1.745 178.405 176.600 0.100 0.000 1.049 74 K CA 1.953 58.278 56.287 0.063 0.000 0.931 74 K CB -0.039 32.462 32.500 0.002 0.000 0.714 74 K HN 0.363 nan 8.250 nan 0.000 0.440 75 N N -0.409 118.307 118.700 0.026 0.000 2.216 75 N HA -0.114 4.625 4.740 -0.001 0.000 0.183 75 N C 1.811 177.541 175.510 0.368 0.000 1.017 75 N CA 1.059 54.170 53.050 0.103 0.000 0.861 75 N CB -0.049 38.302 38.487 -0.227 0.000 0.986 75 N HN 0.199 nan 8.380 nan 0.000 0.428 76 c N 0.791 119.642 118.600 0.419 0.000 2.413 76 c HA -0.076 4.494 4.570 -0.001 0.000 0.276 76 c C 2.958 177.310 174.090 0.437 0.000 1.248 76 c CA 0.812 57.456 56.329 0.524 0.000 1.742 76 c CB -1.205 41.704 42.510 0.665 0.000 2.017 76 c HN 0.507 nan 8.230 nan 0.000 0.481 77 A N -0.205 122.806 122.820 0.318 0.000 1.908 77 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 77 A C 1.950 179.685 177.584 0.251 0.000 1.181 77 A CA 1.923 54.107 52.037 0.245 0.000 0.627 77 A CB -0.878 18.228 19.000 0.177 0.000 0.818 77 A HN 0.557 nan 8.150 nan 0.000 0.445 78 F N 0.702 120.726 119.950 0.124 0.000 2.102 78 F HA -0.128 4.398 4.527 -0.002 0.000 0.298 78 F C 2.724 178.566 175.800 0.070 0.000 1.105 78 F CA 1.695 59.746 58.000 0.085 0.000 1.239 78 F CB -0.598 38.442 39.000 0.067 0.000 0.991 78 F HN 0.228 nan 8.300 nan 0.000 0.474 79 S N -0.673 115.094 115.700 0.112 0.000 2.359 79 S HA -0.283 4.186 4.470 -0.001 0.000 0.223 79 S C 2.072 176.505 174.600 -0.278 0.000 1.039 79 S CA 1.917 60.057 58.200 -0.099 0.000 1.042 79 S CB -0.782 62.399 63.200 -0.033 0.000 0.915 79 S HN 0.517 nan 8.310 nan 0.000 0.439 80 Y N 1.501 121.798 120.300 -0.005 0.000 2.293 80 Y HA 0.048 4.597 4.550 -0.001 0.000 0.291 80 Y C 2.422 178.276 175.900 -0.076 0.000 1.137 80 Y CA 1.439 59.522 58.100 -0.029 0.000 1.202 80 Y CB -0.264 38.189 38.460 -0.011 0.000 0.990 80 Y HN 0.253 nan 8.280 nan 0.000 0.537 81 K N -0.008 120.391 120.400 -0.003 0.000 2.057 81 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 81 K C 1.935 178.429 176.600 -0.176 0.000 1.049 81 K CA 1.464 57.703 56.287 -0.080 0.000 0.931 81 K CB -0.287 32.157 32.500 -0.092 0.000 0.714 81 K HN 0.124 nan 8.250 nan 0.000 0.440 82 V N 1.680 121.396 119.914 -0.330 0.000 2.295 82 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 82 V C 2.289 178.288 176.094 -0.159 0.000 1.049 82 V CA 1.853 63.974 62.300 -0.300 0.000 1.024 82 V CB -0.329 31.260 31.823 -0.390 0.000 0.648 82 V HN 0.331 nan 8.190 nan 0.000 0.447 83 I N -0.496 119.988 120.570 -0.144 0.000 2.163 83 I HA -0.296 3.873 4.170 -0.001 0.000 0.243 83 I C 2.265 178.366 176.117 -0.028 0.000 1.085 83 I CA 1.821 63.074 61.300 -0.078 0.000 1.347 83 I CB -0.294 37.660 38.000 -0.076 0.000 1.044 83 I HN 0.261 nan 8.210 nan 0.000 0.408 84 L N -0.230 120.989 121.223 -0.007 0.000 2.179 84 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 84 L C 2.543 179.405 176.870 -0.013 0.000 1.096 84 L CA 1.561 56.406 54.840 0.008 0.000 0.779 84 L CB -0.581 41.496 42.059 0.029 0.000 0.922 84 L HN 0.410 nan 8.230 nan 0.000 0.443 85 T N -4.580 109.954 114.554 -0.034 0.000 3.037 85 T HA 0.307 4.656 4.350 -0.001 0.000 0.251 85 T C 1.279 175.955 174.700 -0.040 0.000 1.079 85 T CA 0.516 62.595 62.100 -0.035 0.000 1.067 85 T CB 0.613 69.457 68.868 -0.039 0.000 0.948 85 T HN 0.205 nan 8.240 nan 0.000 0.496 86 A N 1.243 124.033 122.820 -0.051 0.000 2.008 86 A HA 0.505 4.825 4.320 -0.001 0.000 0.201 86 A C 2.341 179.903 177.584 -0.036 0.000 1.794 86 A CA 0.637 52.645 52.037 -0.048 0.000 0.952 86 A CB -0.446 18.516 19.000 -0.063 0.000 1.147 86 A HN 0.333 nan 8.150 nan 0.000 0.589 87 S N 0.813 116.489 115.700 -0.039 0.000 2.348 87 S HA -0.091 4.378 4.470 -0.001 0.000 0.221 87 S C 1.873 176.469 174.600 -0.007 0.000 1.033 87 S CA 1.730 59.917 58.200 -0.022 0.000 1.010 87 S CB -0.517 62.665 63.200 -0.030 0.000 0.891 87 S HN 0.415 nan 8.310 nan 0.000 0.442 88 L N 1.102 122.320 121.223 -0.007 0.000 2.095 88 L HA 0.006 4.345 4.340 -0.001 0.000 0.204 88 L C -0.865 176.006 176.870 0.002 0.000 1.080 88 L CA 0.906 55.747 54.840 0.002 0.000 0.759 88 L CB -1.857 40.206 42.059 0.007 0.000 0.914 88 L HN 0.196 nan 8.230 nan 0.000 0.439 89 P HA -0.220 nan 4.420 nan 0.000 0.215 89 P C 1.420 178.718 177.300 -0.004 0.000 1.153 89 P CA 1.380 64.476 63.100 -0.006 0.000 0.853 89 P CB 0.056 31.747 31.700 -0.014 0.000 0.788 90 E N -0.195 120.001 120.200 -0.007 0.000 2.051 90 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 90 E C 1.918 178.539 176.600 0.035 0.000 0.991 90 E CA 1.355 57.754 56.400 -0.001 0.000 0.799 90 E CB -0.534 29.163 29.700 -0.005 0.000 0.748 90 E HN 0.066 nan 8.360 nan 0.000 0.449 91 A N 1.061 123.902 122.820 0.035 0.000 1.877 91 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 91 A C 2.183 179.788 177.584 0.035 0.000 1.186 91 A CA 1.433 53.495 52.037 0.043 0.000 0.620 91 A CB -0.613 18.404 19.000 0.028 0.000 0.822 91 A HN 0.344 nan 8.150 nan 0.000 0.443 92 I N -0.850 119.732 120.570 0.022 0.000 2.202 92 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 92 I C 2.579 178.709 176.117 0.021 0.000 1.091 92 I CA 1.757 63.067 61.300 0.017 0.000 1.368 92 I CB -0.353 37.652 38.000 0.009 0.000 1.058 92 I HN 0.516 nan 8.210 nan 0.000 0.410 93 E N 1.187 121.399 120.200 0.020 0.000 2.058 93 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 93 E C 2.261 178.887 176.600 0.043 0.000 0.997 93 E CA 1.510 57.923 56.400 0.021 0.000 0.801 93 E CB -0.045 29.659 29.700 0.007 0.000 0.746 93 E HN 0.486 nan 8.360 nan 0.000 0.450 94 A N 0.782 123.644 122.820 0.069 0.000 1.873 94 A HA -0.137 4.182 4.320 -0.001 0.000 0.215 94 A C 2.202 179.830 177.584 0.073 0.000 1.186 94 A CA 1.106 53.212 52.037 0.115 0.000 0.616 94 A CB -0.659 18.459 19.000 0.196 0.000 0.823 94 A HN 0.301 nan 8.150 nan 0.000 0.442 95 L N -0.769 120.484 121.223 0.050 0.000 2.046 95 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 95 L C 2.758 179.642 176.870 0.024 0.000 1.077 95 L CA 1.791 56.649 54.840 0.029 0.000 0.747 95 L CB -0.685 41.386 42.059 0.020 0.000 0.896 95 L HN 0.351 nan 8.230 nan 0.000 0.432 96 T N -0.510 114.058 114.554 0.024 0.000 2.851 96 T HA -0.106 4.243 4.350 -0.001 0.000 0.262 96 T C 1.332 176.044 174.700 0.020 0.000 1.043 96 T CA 1.443 63.553 62.100 0.018 0.000 1.140 96 T CB 0.052 68.928 68.868 0.014 0.000 0.872 96 T HN 0.429 nan 8.240 nan 0.000 0.446 97 K N -0.335 120.082 120.400 0.028 0.000 2.625 97 K HA 0.440 4.759 4.320 -0.001 0.000 0.190 97 K C 0.519 177.144 176.600 0.042 0.000 1.174 97 K CA -0.427 55.877 56.287 0.028 0.000 1.103 97 K CB 0.825 33.337 32.500 0.021 0.000 0.900 97 K HN 0.257 nan 8.250 nan 0.000 0.540 98 G N 0.488 109.323 108.800 0.060 0.000 3.107 98 G HA2 0.183 4.142 3.960 -0.001 0.000 0.233 98 G HA3 0.183 4.142 3.960 -0.001 0.000 0.233 98 G C -1.657 173.294 174.900 0.086 0.000 1.168 98 G CA -0.307 44.849 45.100 0.094 0.000 0.801 98 G HN 0.089 nan 8.290 nan 0.000 0.605 99 D N 0.895 121.376 120.400 0.136 0.000 2.313 99 D HA 0.351 4.990 4.640 -0.001 0.000 0.239 99 D C -1.161 175.110 176.300 -0.049 0.000 1.142 99 D CA -2.185 51.813 54.000 -0.003 0.000 0.847 99 D CB 1.971 42.699 40.800 -0.121 0.000 1.082 99 D HN -0.021 nan 8.370 nan 0.000 0.480 100 P HA -0.147 nan 4.420 nan 0.000 0.226 100 P C 1.207 178.446 177.300 -0.101 0.000 1.153 100 P CA 0.373 63.446 63.100 -0.046 0.000 0.777 100 P CB 0.368 32.046 31.700 -0.037 0.000 0.794 101 K N 0.486 120.744 120.400 -0.236 0.000 2.113 101 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 101 K C 1.666 178.127 176.600 -0.232 0.000 1.047 101 K CA 1.427 57.537 56.287 -0.295 0.000 0.928 101 K CB -0.720 31.502 32.500 -0.464 0.000 0.716 101 K HN 0.073 nan 8.250 nan 0.000 0.446 102 F N 0.756 120.703 119.950 -0.005 0.000 2.293 102 F HA -0.001 4.525 4.527 -0.001 0.000 0.300 102 F C 2.520 178.315 175.800 -0.008 0.000 1.086 102 F CA 0.818 58.814 58.000 -0.006 0.000 1.375 102 F CB -0.930 38.067 39.000 -0.005 0.000 1.045 102 F HN 0.089 nan 8.300 nan 0.000 0.516 103 A N -0.168 122.729 122.820 0.128 0.000 1.897 103 A HA -0.174 4.145 4.320 -0.001 0.000 0.215 103 A C 2.128 179.734 177.584 0.037 0.000 1.181 103 A CA 1.623 53.702 52.037 0.070 0.000 0.620 103 A CB -0.707 18.319 19.000 0.043 0.000 0.821 103 A HN 0.287 nan 8.150 nan 0.000 0.443 104 E N 0.795 121.002 120.200 0.013 0.000 2.058 104 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 104 E C 1.374 177.983 176.600 0.015 0.000 0.997 104 E CA 1.829 58.228 56.400 -0.001 0.000 0.801 104 E CB -0.306 29.380 29.700 -0.024 0.000 0.746 104 E HN 0.534 nan 8.360 nan 0.000 0.450 105 D N -0.600 119.824 120.400 0.040 0.000 2.116 105 D HA -0.146 4.494 4.640 -0.001 0.000 0.193 105 D C 1.860 178.187 176.300 0.045 0.000 0.998 105 D CA 1.575 55.610 54.000 0.058 0.000 0.836 105 D CB -0.883 39.992 40.800 0.123 0.000 0.951 105 D HN 0.399 nan 8.370 nan 0.000 0.449 106 G N 0.437 109.267 108.800 0.050 0.000 2.418 106 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 106 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 106 G C 1.519 176.424 174.900 0.009 0.000 1.158 106 G CA 0.706 45.822 45.100 0.027 0.000 0.771 106 G HN 0.139 nan 8.290 nan 0.000 0.545 107 M N 0.299 119.903 119.600 0.007 0.000 2.236 107 M HA 0.057 4.537 4.480 -0.001 0.000 0.266 107 M C 2.761 179.053 176.300 -0.014 0.000 1.070 107 M CA 0.583 55.878 55.300 -0.008 0.000 1.137 107 M CB -0.866 31.727 32.600 -0.013 0.000 1.378 107 M HN 0.108 nan 8.290 nan 0.000 0.426 108 V N 0.610 120.520 119.914 -0.005 0.000 2.343 108 V HA -0.194 3.925 4.120 -0.001 0.000 0.247 108 V C 2.676 178.771 176.094 0.001 0.000 1.051 108 V CA 2.168 64.466 62.300 -0.002 0.000 1.036 108 V CB -1.702 30.124 31.823 0.005 0.000 0.654 108 V HN 0.550 nan 8.190 nan 0.000 0.451 109 G N 0.297 109.097 108.800 0.000 0.000 2.421 109 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.216 109 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.216 109 G C 1.877 176.761 174.900 -0.027 0.000 1.171 109 G CA 1.379 46.473 45.100 -0.010 0.000 0.775 109 G HN 0.639 nan 8.290 nan 0.000 0.543 110 S N 0.482 116.165 115.700 -0.029 0.000 2.382 110 S HA -0.139 4.331 4.470 -0.001 0.000 0.228 110 S C 2.417 177.009 174.600 -0.014 0.000 1.027 110 S CA 1.751 59.926 58.200 -0.042 0.000 0.991 110 S CB -0.620 62.566 63.200 -0.023 0.000 0.823 110 S HN 0.349 nan 8.310 nan 0.000 0.469 111 S N 1.989 117.692 115.700 0.006 0.000 2.359 111 S HA -0.032 4.437 4.470 -0.001 0.000 0.224 111 S C 2.072 176.778 174.600 0.176 0.000 1.035 111 S CA 1.624 59.862 58.200 0.062 0.000 1.018 111 S CB -1.347 61.828 63.200 -0.042 0.000 0.876 111 S HN 0.735 nan 8.310 nan 0.000 0.448 112 G N 0.652 109.495 108.800 0.072 0.000 2.408 112 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.217 112 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.217 112 G C 1.178 176.064 174.900 -0.023 0.000 1.150 112 G CA 1.018 46.141 45.100 0.038 0.000 0.776 112 G HN 0.524 nan 8.290 nan 0.000 0.542 113 D N 1.027 121.394 120.400 -0.055 0.000 2.117 113 D HA 0.011 4.650 4.640 -0.001 0.000 0.198 113 D C 2.798 178.983 176.300 -0.191 0.000 0.982 113 D CA 1.150 55.072 54.000 -0.130 0.000 0.828 113 D CB -0.418 40.276 40.800 -0.177 0.000 0.967 113 D HN 0.293 nan 8.370 nan 0.000 0.464 114 A N 0.582 123.314 122.820 -0.147 0.000 1.898 114 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 114 A C 2.162 179.715 177.584 -0.052 0.000 1.181 114 A CA 1.635 53.633 52.037 -0.065 0.000 0.620 114 A CB -0.554 18.503 19.000 0.095 0.000 0.819 114 A HN 0.112 nan 8.150 nan 0.000 0.442 115 Q N -0.176 119.566 119.800 -0.097 0.000 2.079 115 Q HA -0.174 4.165 4.340 -0.001 0.000 0.200 115 Q C 1.904 177.765 176.000 -0.232 0.000 0.974 115 Q CA 2.132 57.801 55.803 -0.223 0.000 0.840 115 Q CB -0.305 28.252 28.738 -0.302 0.000 0.898 115 Q HN 0.662 nan 8.270 nan 0.000 0.430 116 E N -0.782 119.275 120.200 -0.237 0.000 2.085 116 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 116 E C 2.065 178.193 176.600 -0.786 0.000 0.994 116 E CA 1.435 57.595 56.400 -0.400 0.000 0.801 116 E CB -0.794 28.749 29.700 -0.261 0.000 0.743 116 E HN 0.517 nan 8.360 nan 0.000 0.453 117 c N 0.529 118.855 118.600 -0.457 0.000 2.432 117 c HA -0.128 4.442 4.570 -0.001 0.000 0.277 117 c C 2.622 176.649 174.090 -0.105 0.000 1.249 117 c CA 1.565 57.752 56.329 -0.237 0.000 1.725 117 c CB -1.061 41.594 42.510 0.241 0.000 2.028 117 c HN 0.595 nan 8.230 nan 0.000 0.477 118 E N 0.843 120.995 120.200 -0.079 0.000 2.085 118 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 118 E C 1.984 178.578 176.600 -0.010 0.000 0.994 118 E CA 1.997 58.379 56.400 -0.029 0.000 0.801 118 E CB -0.426 29.217 29.700 -0.094 0.000 0.743 118 E HN 0.769 nan 8.360 nan 0.000 0.453 119 E N -1.208 118.894 120.200 -0.163 0.000 2.347 119 E HA -0.150 4.199 4.350 -0.001 0.000 0.196 119 E C 1.451 178.012 176.600 -0.065 0.000 1.008 119 E CA 0.454 56.780 56.400 -0.122 0.000 0.852 119 E CB -0.134 29.470 29.700 -0.159 0.000 0.783 119 E HN 0.404 nan 8.360 nan 0.000 0.505 120 Y N -0.709 119.535 120.300 -0.093 0.000 2.315 120 Y HA -0.173 4.376 4.550 -0.002 0.000 0.288 120 Y C 1.452 177.087 175.900 -0.441 0.000 1.154 120 Y CA 0.718 58.640 58.100 -0.297 0.000 1.229 120 Y CB -0.472 37.708 38.460 -0.468 0.000 0.980 120 Y HN 0.095 nan 8.280 nan 0.000 0.540 121 F N 0.031 120.006 119.950 0.043 0.000 2.765 121 F HA 0.165 4.691 4.527 -0.002 0.000 0.302 121 F C 1.152 176.954 175.800 0.004 0.000 1.111 121 F CA -0.576 57.416 58.000 -0.013 0.000 1.359 121 F CB -0.239 38.676 39.000 -0.142 0.000 1.097 121 F HN -0.310 nan 8.300 nan 0.000 0.577 122 K N 0.845 121.315 120.400 0.116 0.000 2.550 122 K HA 0.265 4.584 4.320 -0.001 0.000 0.280 122 K C 1.251 177.899 176.600 0.081 0.000 0.987 122 K CA 1.189 57.522 56.287 0.076 0.000 1.048 122 K CB 0.036 32.558 32.500 0.037 0.000 0.879 122 K HN 0.368 nan 8.250 nan 0.000 0.491 123 G N 1.870 110.713 108.800 0.071 0.000 2.217 123 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.246 123 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.246 123 G C 0.006 174.959 174.900 0.089 0.000 0.990 123 G CA 0.523 45.663 45.100 0.067 0.000 0.627 123 G HN 1.248 nan 8.290 nan 0.000 0.522 124 S N -0.919 114.860 115.700 0.131 0.000 2.732 124 S HA 0.704 5.174 4.470 -0.001 0.000 0.293 124 S C -0.128 174.571 174.600 0.167 0.000 1.159 124 S CA 0.171 58.469 58.200 0.164 0.000 0.847 124 S CB 1.827 65.166 63.200 0.231 0.000 1.169 124 S HN 1.025 nan 8.310 nan 0.000 0.501 125 K N 0.761 121.270 120.400 0.181 0.000 2.472 125 K HA 0.128 4.447 4.320 -0.001 0.000 0.280 125 K C -0.329 176.282 176.600 0.018 0.000 1.028 125 K CA 0.180 56.538 56.287 0.119 0.000 1.045 125 K CB 0.203 32.808 32.500 0.176 0.000 0.902 125 K HN 0.536 nan 8.250 nan 0.000 0.478 126 S N 6.045 121.631 115.700 -0.190 0.000 2.415 126 S HA 0.258 4.728 4.470 -0.001 0.000 0.313 126 S C -1.470 172.714 174.600 -0.692 0.000 1.067 126 S CA -1.826 55.982 58.200 -0.654 0.000 1.099 126 S CB 0.932 63.852 63.200 -0.466 0.000 0.991 126 S HN 0.646 nan 8.310 nan 0.000 0.491 127 P HA 0.005 nan 4.420 nan 0.000 0.222 127 P C 0.295 177.451 177.300 -0.240 0.000 1.147 127 P CA 0.859 63.704 63.100 -0.425 0.000 0.790 127 P CB -0.196 31.243 31.700 -0.434 0.000 0.780 128 F N -3.268 116.450 119.950 -0.387 0.000 2.810 128 F HA 0.563 5.089 4.527 -0.000 0.000 0.353 128 F C 1.573 177.259 175.800 -0.189 0.000 1.227 128 F CA -0.811 57.045 58.000 -0.240 0.000 1.210 128 F CB -0.986 37.880 39.000 -0.223 0.000 1.039 128 F HN -0.324 nan 8.300 nan 0.000 0.509 129 S N 1.549 117.047 115.700 -0.336 0.000 2.372 129 S HA -0.299 4.171 4.470 -0.001 0.000 0.227 129 S C 2.412 176.972 174.600 -0.067 0.000 1.044 129 S CA 2.118 60.184 58.200 -0.223 0.000 1.050 129 S CB -0.461 62.624 63.200 -0.191 0.000 0.901 129 S HN 0.680 nan 8.310 nan 0.000 0.447 130 A N 1.012 123.813 122.820 -0.031 0.000 1.948 130 A HA -0.037 4.283 4.320 -0.001 0.000 0.220 130 A C 2.206 179.815 177.584 0.041 0.000 1.177 130 A CA 1.671 53.712 52.037 0.007 0.000 0.636 130 A CB -0.693 18.310 19.000 0.006 0.000 0.815 130 A HN 0.611 nan 8.150 nan 0.000 0.449 131 L N -0.734 120.534 121.223 0.075 0.000 2.095 131 L HA -0.119 4.220 4.340 -0.001 0.000 0.204 131 L C 2.254 179.221 176.870 0.161 0.000 1.080 131 L CA 0.928 55.824 54.840 0.094 0.000 0.759 131 L CB -0.688 41.411 42.059 0.067 0.000 0.914 131 L HN 0.341 nan 8.230 nan 0.000 0.439 132 N N 0.734 119.556 118.700 0.203 0.000 2.120 132 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 132 N C 1.932 177.536 175.510 0.157 0.000 1.024 132 N CA 1.416 54.608 53.050 0.235 0.000 0.852 132 N CB -0.207 38.363 38.487 0.138 0.000 1.003 132 N HN 0.320 nan 8.380 nan 0.000 0.424 133 I N 1.306 121.931 120.570 0.093 0.000 2.179 133 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 133 I C 2.411 178.602 176.117 0.124 0.000 1.088 133 I CA 1.090 62.448 61.300 0.095 0.000 1.357 133 I CB -0.360 37.668 38.000 0.047 0.000 1.051 133 I HN 0.059 nan 8.210 nan 0.000 0.409 134 A N 0.469 123.346 122.820 0.095 0.000 1.883 134 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 134 A C 2.432 180.071 177.584 0.091 0.000 1.186 134 A CA 2.031 54.113 52.037 0.076 0.000 0.624 134 A CB -1.076 17.957 19.000 0.056 0.000 0.822 134 A HN 0.248 nan 8.150 nan 0.000 0.444 135 V N -0.442 119.552 119.914 0.135 0.000 2.343 135 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 135 V C 2.491 178.659 176.094 0.124 0.000 1.051 135 V CA 2.594 64.981 62.300 0.146 0.000 1.036 135 V CB -1.031 30.942 31.823 0.250 0.000 0.654 135 V HN 0.865 nan 8.190 nan 0.000 0.451 136 H N 0.553 119.653 119.070 0.050 0.000 2.321 136 H HA -0.140 4.415 4.556 -0.002 0.000 0.300 136 H C 2.283 177.620 175.328 0.015 0.000 1.087 136 H CA 2.275 58.335 56.048 0.021 0.000 1.319 136 H CB 0.001 29.772 29.762 0.014 0.000 1.379 136 H HN 0.516 nan 8.280 nan 0.000 0.501 137 E N -0.011 120.183 120.200 -0.010 0.000 2.072 137 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 137 E C 2.414 178.969 176.600 -0.075 0.000 0.985 137 E CA 1.123 57.479 56.400 -0.072 0.000 0.801 137 E CB -0.008 29.705 29.700 0.022 0.000 0.750 137 E HN 0.459 nan 8.360 nan 0.000 0.452 138 L N 0.770 121.976 121.223 -0.030 0.000 2.083 138 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 138 L C 2.536 179.380 176.870 -0.043 0.000 1.083 138 L CA 0.808 55.633 54.840 -0.025 0.000 0.752 138 L CB -0.275 41.784 42.059 0.000 0.000 0.899 138 L HN 0.042 nan 8.230 nan 0.000 0.433 139 S N -0.389 115.278 115.700 -0.055 0.000 2.382 139 S HA -0.178 4.291 4.470 -0.001 0.000 0.228 139 S C 1.512 176.054 174.600 -0.097 0.000 1.027 139 S CA 1.354 59.516 58.200 -0.064 0.000 0.991 139 S CB -0.254 62.914 63.200 -0.054 0.000 0.823 139 S HN 0.437 nan 8.310 nan 0.000 0.469 140 D N 0.950 121.251 120.400 -0.164 0.000 2.149 140 D HA -0.013 4.627 4.640 -0.001 0.000 0.201 140 D C 2.012 178.262 176.300 -0.082 0.000 0.972 140 D CA 0.516 54.426 54.000 -0.150 0.000 0.835 140 D CB -0.425 40.238 40.800 -0.229 0.000 0.966 140 D HN 0.181 nan 8.370 nan 0.000 0.476 141 V N 0.972 120.845 119.914 -0.068 0.000 2.295 141 V HA -0.179 3.940 4.120 -0.001 0.000 0.246 141 V C 2.554 178.629 176.094 -0.030 0.000 1.049 141 V CA 2.111 64.388 62.300 -0.038 0.000 1.024 141 V CB -1.024 30.779 31.823 -0.033 0.000 0.648 141 V HN 0.250 nan 8.190 nan 0.000 0.447 142 G N -0.401 108.379 108.800 -0.033 0.000 2.418 142 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 142 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 142 G C 1.715 176.602 174.900 -0.021 0.000 1.158 142 G CA 0.822 45.908 45.100 -0.023 0.000 0.771 142 G HN 0.440 nan 8.290 nan 0.000 0.545 143 R N 0.565 121.047 120.500 -0.030 0.000 2.096 143 R HA -0.071 4.268 4.340 -0.001 0.000 0.240 143 R C 3.010 179.298 176.300 -0.021 0.000 1.139 143 R CA 1.479 57.563 56.100 -0.026 0.000 0.952 143 R CB -0.422 29.858 30.300 -0.034 0.000 0.854 143 R HN 0.359 nan 8.270 nan 0.000 0.436 144 A N 0.883 123.691 122.820 -0.021 0.000 1.930 144 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 144 A C 2.167 179.746 177.584 -0.008 0.000 1.175 144 A CA 1.142 53.172 52.037 -0.013 0.000 0.627 144 A CB -0.435 18.560 19.000 -0.008 0.000 0.815 144 A HN 0.192 nan 8.150 nan 0.000 0.443 145 I N -0.367 120.198 120.570 -0.009 0.000 2.179 145 I HA -0.203 3.966 4.170 -0.001 0.000 0.242 145 I C 2.261 178.374 176.117 -0.008 0.000 1.088 145 I CA 1.155 62.452 61.300 -0.006 0.000 1.357 145 I CB -0.345 37.651 38.000 -0.007 0.000 1.051 145 I HN 0.134 nan 8.210 nan 0.000 0.409 146 V N 0.758 120.665 119.914 -0.011 0.000 2.594 146 V HA -0.260 3.859 4.120 -0.001 0.000 0.253 146 V C 2.542 178.626 176.094 -0.017 0.000 1.069 146 V CA 1.607 63.900 62.300 -0.012 0.000 1.082 146 V CB -0.886 30.931 31.823 -0.011 0.000 0.680 146 V HN 0.402 nan 8.190 nan 0.000 0.469 147 R N 0.556 121.046 120.500 -0.017 0.000 2.159 147 R HA -0.149 4.191 4.340 -0.001 0.000 0.237 147 R C 2.049 178.338 176.300 -0.017 0.000 1.131 147 R CA 1.322 57.410 56.100 -0.019 0.000 0.982 147 R CB -0.236 30.054 30.300 -0.016 0.000 0.868 147 R HN 0.582 nan 8.270 nan 0.000 0.453 148 N N 0.435 119.127 118.700 -0.012 0.000 2.364 148 N HA -0.145 4.594 4.740 -0.001 0.000 0.183 148 N C 1.258 176.760 175.510 -0.014 0.000 1.022 148 N CA 0.977 54.020 53.050 -0.010 0.000 0.883 148 N CB 0.090 38.573 38.487 -0.005 0.000 0.965 148 N HN 0.335 nan 8.380 nan 0.000 0.438 149 L N 0.386 121.599 121.223 -0.017 0.000 2.585 149 L HA 0.215 4.555 4.340 -0.001 0.000 0.226 149 L C 0.858 177.710 176.870 -0.030 0.000 1.113 149 L CA 0.041 54.869 54.840 -0.020 0.000 0.876 149 L CB 0.064 42.112 42.059 -0.019 0.000 1.072 149 L HN -0.034 nan 8.230 nan 0.000 0.468 150 L N 0.000 121.203 121.223 -0.034 0.000 2.949 150 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 150 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 150 L CB 0.000 42.029 42.059 -0.049 0.000 0.961 150 L HN 0.000 nan 8.230 nan 0.000 0.502