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 2etn_1_C DATA FIRST_RESID 2 DATA SEQUENCE AREVKLTKAG YERLMKQLEQ ERERLQEATK ILQELMESSD DYDDSGLEAA DATA SEQUENCE KQEKARIEAR IDSLEDVLSR AVILEEGTGE VIGLGSVVEL EDPATGERLS DATA SEQUENCE VQVVSPAEAS VLENPMKISD ASPMGKALLG HRVGDVLSLD TPKGKKEFRV DATA SEQUENCE VAIHG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.041 52.037 0.008 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 R N 0.490 120.994 120.500 0.008 0.000 3.964 3 R HA 0.565 4.904 4.340 -0.001 0.000 0.244 3 R C -1.046 175.260 176.300 0.009 0.000 1.004 3 R CA -0.126 55.978 56.100 0.008 0.000 1.148 3 R CB 0.387 30.691 30.300 0.007 0.000 1.234 3 R HN 1.564 nan 8.270 nan 0.000 0.567 4 E N 1.168 121.374 120.200 0.010 0.000 6.122 4 E HA -0.055 4.295 4.350 -0.001 0.000 0.189 4 E C -1.959 174.648 176.600 0.012 0.000 1.091 4 E CA 0.379 56.785 56.400 0.009 0.000 1.400 4 E CB -0.431 29.273 29.700 0.008 0.000 0.966 4 E HN 0.528 nan 8.360 nan 0.000 0.345 5 V N 5.125 125.048 119.914 0.015 0.000 2.294 5 V HA 0.297 4.417 4.120 -0.001 0.000 0.272 5 V C 0.620 176.726 176.094 0.020 0.000 1.027 5 V CA -0.548 61.764 62.300 0.020 0.000 0.823 5 V CB 1.270 33.108 31.823 0.025 0.000 1.030 5 V HN 0.299 nan 8.190 nan 0.000 0.457 6 K N 5.670 126.079 120.400 0.015 0.000 2.383 6 K HA 0.488 4.808 4.320 -0.001 0.000 0.286 6 K C -0.502 176.109 176.600 0.018 0.000 1.051 6 K CA 0.052 56.345 56.287 0.010 0.000 0.974 6 K CB 0.796 33.302 32.500 0.009 0.000 0.968 6 K HN 0.490 nan 8.250 nan 0.000 0.475 7 L N 0.756 121.986 121.223 0.011 0.000 2.606 7 L HA 0.546 4.886 4.340 -0.001 0.000 0.255 7 L C 0.161 177.039 176.870 0.014 0.000 1.501 7 L CA -0.837 54.020 54.840 0.029 0.000 1.593 7 L CB 1.830 43.934 42.059 0.076 0.000 2.049 7 L HN 0.589 nan 8.230 nan 0.000 0.576 8 T N -1.901 112.670 114.554 0.029 0.000 2.932 8 T HA 0.235 4.584 4.350 -0.001 0.000 0.318 8 T C 0.211 174.931 174.700 0.033 0.000 1.265 8 T CA -0.593 61.517 62.100 0.016 0.000 1.036 8 T CB 1.776 70.661 68.868 0.027 0.000 1.209 8 T HN 0.544 nan 8.240 nan 0.000 0.484 9 K N 1.947 122.356 120.400 0.015 0.000 1.984 9 K HA -0.300 4.020 4.320 -0.001 0.000 0.232 9 K C 2.311 178.959 176.600 0.080 0.000 1.016 9 K CA 2.795 59.108 56.287 0.044 0.000 1.010 9 K CB -0.932 31.586 32.500 0.029 0.000 0.739 9 K HN 0.780 nan 8.250 nan 0.000 0.450 10 A N 0.065 122.921 122.820 0.060 0.000 2.042 10 A HA -0.183 4.136 4.320 -0.001 0.000 0.222 10 A C 2.153 179.774 177.584 0.060 0.000 1.167 10 A CA 2.451 54.523 52.037 0.057 0.000 0.649 10 A CB -1.245 17.786 19.000 0.052 0.000 0.809 10 A HN 0.688 nan 8.150 nan 0.000 0.457 11 G N -1.761 107.083 108.800 0.072 0.000 2.605 11 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.215 11 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.215 11 G C 1.478 176.452 174.900 0.123 0.000 1.279 11 G CA 0.867 46.012 45.100 0.076 0.000 0.831 11 G HN 0.631 nan 8.290 nan 0.000 0.560 12 Y N 1.639 121.938 120.300 -0.003 0.000 2.298 12 Y HA -0.167 4.383 4.550 -0.001 0.000 0.287 12 Y C 2.657 178.554 175.900 -0.004 0.000 1.164 12 Y CA 2.282 60.380 58.100 -0.005 0.000 1.229 12 Y CB 0.079 38.537 38.460 -0.003 0.000 0.977 12 Y HN 0.397 nan 8.280 nan 0.000 0.538 13 E N -0.098 120.216 120.200 0.190 0.000 2.028 13 E HA -0.154 4.195 4.350 -0.001 0.000 0.190 13 E C 2.214 178.818 176.600 0.006 0.000 0.984 13 E CA 0.467 56.907 56.400 0.067 0.000 0.800 13 E CB -0.219 29.535 29.700 0.089 0.000 0.758 13 E HN 0.248 nan 8.360 nan 0.000 0.448 14 R N 0.642 121.157 120.500 0.026 0.000 2.249 14 R HA -0.102 4.238 4.340 -0.001 0.000 0.230 14 R C 1.861 178.149 176.300 -0.020 0.000 1.121 14 R CA 0.587 56.688 56.100 0.002 0.000 0.997 14 R CB -0.147 30.156 30.300 0.006 0.000 0.867 14 R HN 0.169 nan 8.270 nan 0.000 0.465 15 L N -0.503 120.702 121.223 -0.030 0.000 2.509 15 L HA 0.075 4.415 4.340 -0.001 0.000 0.222 15 L C 1.972 178.767 176.870 -0.125 0.000 1.123 15 L CA 0.685 55.485 54.840 -0.067 0.000 0.856 15 L CB 0.156 42.185 42.059 -0.051 0.000 0.985 15 L HN 0.097 nan 8.230 nan 0.000 0.456 16 M N -1.970 117.541 119.600 -0.149 0.000 2.556 16 M HA -0.024 4.456 4.480 -0.001 0.000 0.264 16 M C 1.925 178.164 176.300 -0.101 0.000 1.163 16 M CA 0.646 55.842 55.300 -0.174 0.000 1.186 16 M CB 0.043 32.507 32.600 -0.226 0.000 1.321 16 M HN -0.126 nan 8.290 nan 0.000 0.485 17 K N 0.601 120.961 120.400 -0.068 0.000 2.189 17 K HA -0.237 4.082 4.320 -0.001 0.000 0.207 17 K C 1.968 178.542 176.600 -0.045 0.000 1.046 17 K CA 1.457 57.717 56.287 -0.044 0.000 0.928 17 K CB -0.202 32.282 32.500 -0.026 0.000 0.720 17 K HN 0.357 nan 8.250 nan 0.000 0.458 18 Q N -0.094 119.675 119.800 -0.052 0.000 2.245 18 Q HA -0.067 4.272 4.340 -0.001 0.000 0.201 18 Q C 1.938 177.907 176.000 -0.051 0.000 0.955 18 Q CA 0.707 56.483 55.803 -0.046 0.000 0.870 18 Q CB 0.136 28.846 28.738 -0.046 0.000 0.945 18 Q HN 0.235 nan 8.270 nan 0.000 0.461 19 L N 0.724 121.907 121.223 -0.067 0.000 2.071 19 L HA -0.075 4.265 4.340 -0.001 0.000 0.201 19 L C 2.060 178.899 176.870 -0.051 0.000 1.076 19 L CA 1.758 56.559 54.840 -0.064 0.000 0.755 19 L CB -0.426 41.582 42.059 -0.085 0.000 0.915 19 L HN 0.087 nan 8.230 nan 0.000 0.445 20 E N -0.937 119.231 120.200 -0.054 0.000 2.169 20 E HA -0.347 4.003 4.350 -0.001 0.000 0.202 20 E C 2.167 178.748 176.600 -0.032 0.000 1.016 20 E CA 1.888 58.264 56.400 -0.041 0.000 0.817 20 E CB -0.025 29.652 29.700 -0.039 0.000 0.736 20 E HN 0.588 nan 8.360 nan 0.000 0.462 21 Q N -0.343 119.437 119.800 -0.032 0.000 2.020 21 Q HA -0.154 4.186 4.340 -0.001 0.000 0.198 21 Q C 2.068 178.054 176.000 -0.023 0.000 0.974 21 Q CA 1.208 56.996 55.803 -0.025 0.000 0.829 21 Q CB 0.153 28.877 28.738 -0.024 0.000 0.894 21 Q HN 0.215 nan 8.270 nan 0.000 0.433 22 E N 0.396 120.580 120.200 -0.027 0.000 2.160 22 E HA -0.223 4.127 4.350 -0.001 0.000 0.195 22 E C 1.947 178.534 176.600 -0.022 0.000 0.991 22 E CA 0.997 57.382 56.400 -0.025 0.000 0.810 22 E CB -0.132 29.551 29.700 -0.029 0.000 0.742 22 E HN 0.286 nan 8.360 nan 0.000 0.466 23 R N 0.609 121.095 120.500 -0.024 0.000 2.096 23 R HA -0.129 4.211 4.340 -0.001 0.000 0.235 23 R C 2.170 178.460 176.300 -0.016 0.000 1.127 23 R CA 1.091 57.178 56.100 -0.021 0.000 0.968 23 R CB -0.091 30.195 30.300 -0.023 0.000 0.861 23 R HN -0.012 nan 8.270 nan 0.000 0.440 24 E N 0.150 120.340 120.200 -0.016 0.000 2.338 24 E HA -0.099 4.251 4.350 -0.001 0.000 0.197 24 E C 1.318 177.912 176.600 -0.010 0.000 1.007 24 E CA 1.032 57.424 56.400 -0.012 0.000 0.849 24 E CB 0.163 29.856 29.700 -0.012 0.000 0.774 24 E HN 0.098 nan 8.360 nan 0.000 0.506 25 R N -0.986 119.507 120.500 -0.012 0.000 2.290 25 R HA 0.117 4.457 4.340 -0.001 0.000 0.197 25 R C 1.574 177.868 176.300 -0.009 0.000 0.913 25 R CA -0.008 56.086 56.100 -0.010 0.000 1.040 25 R CB 0.131 30.425 30.300 -0.010 0.000 0.992 25 R HN 0.110 nan 8.270 nan 0.000 0.500 26 L N 0.697 121.913 121.223 -0.011 0.000 2.162 26 L HA 0.012 4.352 4.340 -0.001 0.000 0.205 26 L C 2.010 178.875 176.870 -0.008 0.000 1.086 26 L CA 1.770 56.604 54.840 -0.010 0.000 0.778 26 L CB -0.454 41.598 42.059 -0.012 0.000 0.928 26 L HN 0.095 nan 8.230 nan 0.000 0.446 27 Q N -0.495 119.300 119.800 -0.008 0.000 2.020 27 Q HA -0.275 4.064 4.340 -0.001 0.000 0.202 27 Q C 2.104 178.101 176.000 -0.005 0.000 0.982 27 Q CA 1.925 57.724 55.803 -0.006 0.000 0.838 27 Q CB -0.109 28.626 28.738 -0.006 0.000 0.899 27 Q HN 0.457 nan 8.270 nan 0.000 0.423 28 E N -0.032 120.165 120.200 -0.005 0.000 2.187 28 E HA -0.226 4.124 4.350 -0.001 0.000 0.199 28 E C 1.402 178.001 176.600 -0.002 0.000 1.004 28 E CA 1.681 58.079 56.400 -0.003 0.000 0.813 28 E CB -0.274 29.424 29.700 -0.004 0.000 0.736 28 E HN 0.467 nan 8.360 nan 0.000 0.468 29 A N -1.059 121.759 122.820 -0.003 0.000 1.871 29 A HA -0.023 4.297 4.320 -0.001 0.000 0.211 29 A C 2.430 180.014 177.584 -0.000 0.000 1.207 29 A CA 1.513 53.549 52.037 -0.001 0.000 0.620 29 A CB -0.855 18.144 19.000 -0.002 0.000 0.860 29 A HN 0.311 nan 8.150 nan 0.000 0.450 30 T N 0.231 114.784 114.554 -0.002 0.000 2.665 30 T HA -0.206 4.144 4.350 -0.001 0.000 0.268 30 T C 1.986 176.686 174.700 -0.000 0.000 1.035 30 T CA 1.774 63.873 62.100 -0.001 0.000 1.151 30 T CB -0.249 68.617 68.868 -0.003 0.000 0.862 30 T HN 0.456 nan 8.240 nan 0.000 0.438 31 K N 0.545 120.944 120.400 -0.001 0.000 2.152 31 K HA -0.078 4.242 4.320 -0.001 0.000 0.206 31 K C 2.207 178.808 176.600 0.002 0.000 1.048 31 K CA 1.143 57.430 56.287 -0.000 0.000 0.933 31 K CB -0.279 32.221 32.500 -0.001 0.000 0.721 31 K HN 0.409 nan 8.250 nan 0.000 0.447 32 I N 0.582 121.154 120.570 0.003 0.000 2.233 32 I HA -0.261 3.909 4.170 -0.001 0.000 0.243 32 I C 2.349 178.471 176.117 0.009 0.000 1.093 32 I CA 0.357 61.660 61.300 0.006 0.000 1.380 32 I CB -0.431 37.572 38.000 0.006 0.000 1.067 32 I HN 0.108 nan 8.210 nan 0.000 0.413 33 L N 1.176 122.404 121.223 0.009 0.000 1.952 33 L HA -0.351 3.988 4.340 -0.001 0.000 0.236 33 L C 2.684 179.560 176.870 0.011 0.000 1.092 33 L CA 2.316 57.163 54.840 0.012 0.000 0.817 33 L CB -0.788 41.276 42.059 0.009 0.000 0.907 33 L HN 0.205 nan 8.230 nan 0.000 0.438 34 Q N -0.794 119.009 119.800 0.006 0.000 2.293 34 Q HA -0.362 3.977 4.340 -0.001 0.000 0.218 34 Q C 1.970 177.972 176.000 0.003 0.000 1.015 34 Q CA 2.661 58.465 55.803 0.002 0.000 0.941 34 Q CB -0.302 28.435 28.738 -0.001 0.000 0.979 34 Q HN 0.656 nan 8.270 nan 0.000 0.416 35 E N -1.015 119.188 120.200 0.006 0.000 2.158 35 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 35 E C 1.687 178.296 176.600 0.015 0.000 0.982 35 E CA 0.905 57.310 56.400 0.008 0.000 0.823 35 E CB -0.142 29.563 29.700 0.007 0.000 0.766 35 E HN 0.487 nan 8.360 nan 0.000 0.468 36 L N -0.096 121.139 121.223 0.022 0.000 2.095 36 L HA -0.054 4.286 4.340 -0.001 0.000 0.204 36 L C 2.432 179.333 176.870 0.053 0.000 1.080 36 L CA 0.984 55.846 54.840 0.037 0.000 0.759 36 L CB -0.329 41.753 42.059 0.038 0.000 0.914 36 L HN 0.335 nan 8.230 nan 0.000 0.439 37 M N -0.626 118.998 119.600 0.039 0.000 2.091 37 M HA -0.176 4.304 4.480 -0.001 0.000 0.259 37 M C 2.043 178.339 176.300 -0.008 0.000 1.076 37 M CA 1.798 57.111 55.300 0.023 0.000 1.111 37 M CB -0.448 32.149 32.600 -0.005 0.000 1.291 37 M HN 0.104 nan 8.290 nan 0.000 0.417 38 E N -0.191 120.002 120.200 -0.013 0.000 2.002 38 E HA -0.110 4.239 4.350 -0.001 0.000 0.196 38 E C 2.185 178.780 176.600 -0.009 0.000 0.974 38 E CA 1.212 57.600 56.400 -0.020 0.000 0.853 38 E CB -0.597 29.093 29.700 -0.017 0.000 0.808 38 E HN 0.280 nan 8.360 nan 0.000 0.492 39 S N -0.018 115.681 115.700 -0.002 0.000 2.393 39 S HA -0.300 4.169 4.470 -0.001 0.000 0.234 39 S C 1.435 176.040 174.600 0.008 0.000 1.064 39 S CA 2.236 60.438 58.200 0.002 0.000 1.088 39 S CB -0.255 62.947 63.200 0.004 0.000 0.939 39 S HN 0.530 nan 8.310 nan 0.000 0.448 40 S N -0.378 115.332 115.700 0.016 0.000 4.158 40 S HA -0.255 4.215 4.470 -0.001 0.000 0.622 40 S C -0.167 174.463 174.600 0.050 0.000 1.867 40 S CA 0.599 58.817 58.200 0.030 0.000 4.249 40 S CB -2.028 61.179 63.200 0.012 0.000 0.202 40 S HN 0.424 nan 8.310 nan 0.000 0.456 41 D N 3.923 124.351 120.400 0.048 0.000 3.277 41 D HA 0.320 4.960 4.640 -0.001 0.000 0.203 41 D C 0.066 176.421 176.300 0.092 0.000 1.057 41 D CA 2.308 56.348 54.000 0.067 0.000 0.751 41 D CB -0.695 40.133 40.800 0.046 0.000 1.155 41 D HN 0.711 nan 8.370 nan 0.000 0.536 42 D N 0.687 121.180 120.400 0.154 0.000 2.828 42 D HA -0.249 4.391 4.640 -0.001 0.000 0.241 42 D C 0.089 176.485 176.300 0.161 0.000 1.142 42 D CA 0.768 54.892 54.000 0.207 0.000 0.755 42 D CB -1.371 39.491 40.800 0.104 0.000 1.014 42 D HN 0.519 nan 8.370 nan 0.000 0.420 43 Y N -0.679 119.620 120.300 -0.001 0.000 2.142 43 Y HA -0.096 4.454 4.550 -0.001 0.000 0.411 43 Y C 1.405 177.304 175.900 -0.001 0.000 1.202 43 Y CA 0.173 58.272 58.100 -0.002 0.000 1.737 43 Y CB 0.218 38.677 38.460 -0.002 0.000 1.426 43 Y HN 0.114 nan 8.280 nan 0.000 0.805 44 D N 0.262 120.457 120.400 -0.341 0.000 2.782 44 D HA -0.184 4.456 4.640 -0.001 0.000 0.231 44 D C -1.266 174.910 176.300 -0.207 0.000 1.163 44 D CA 1.614 55.417 54.000 -0.329 0.000 0.680 44 D CB -1.526 38.922 40.800 -0.587 0.000 1.062 44 D HN 0.651 nan 8.370 nan 0.000 0.425 45 D N -1.400 118.926 120.400 -0.124 0.000 2.472 45 D HA 0.198 4.838 4.640 -0.001 0.000 0.234 45 D C 0.603 176.872 176.300 -0.053 0.000 1.088 45 D CA -0.503 53.439 54.000 -0.096 0.000 0.882 45 D CB 0.930 41.685 40.800 -0.075 0.000 1.037 45 D HN -0.064 nan 8.370 nan 0.000 0.520 46 S N 1.926 117.593 115.700 -0.054 0.000 3.121 46 S HA -0.102 4.368 4.470 -0.001 0.000 0.253 46 S C 1.664 176.251 174.600 -0.021 0.000 1.025 46 S CA 0.395 58.574 58.200 -0.034 0.000 1.145 46 S CB -1.400 61.779 63.200 -0.036 0.000 0.917 46 S HN 0.574 nan 8.310 nan 0.000 0.530 47 G N 2.463 111.252 108.800 -0.018 0.000 2.896 47 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.225 47 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.225 47 G C 1.180 176.082 174.900 0.003 0.000 1.265 47 G CA 1.264 46.361 45.100 -0.005 0.000 0.778 47 G HN 0.924 nan 8.290 nan 0.000 0.714 48 L N 0.523 121.753 121.223 0.010 0.000 2.283 48 L HA -0.102 4.237 4.340 -0.001 0.000 0.217 48 L C 2.269 179.146 176.870 0.012 0.000 1.104 48 L CA 2.685 57.536 54.840 0.019 0.000 0.772 48 L CB -0.597 41.484 42.059 0.037 0.000 0.899 48 L HN 0.299 nan 8.230 nan 0.000 0.439 49 E N -0.125 120.078 120.200 0.005 0.000 2.268 49 E HA -0.076 4.274 4.350 -0.001 0.000 0.195 49 E C 2.088 178.689 176.600 0.002 0.000 0.995 49 E CA 1.109 57.510 56.400 0.003 0.000 0.836 49 E CB -0.128 29.570 29.700 -0.003 0.000 0.763 49 E HN 0.683 nan 8.360 nan 0.000 0.491 50 A N 0.146 122.967 122.820 0.001 0.000 1.943 50 A HA 0.194 4.514 4.320 -0.001 0.000 0.213 50 A C 2.271 179.856 177.584 0.002 0.000 1.181 50 A CA 1.262 53.300 52.037 0.001 0.000 0.653 50 A CB -0.290 18.710 19.000 0.000 0.000 0.833 50 A HN 0.241 nan 8.150 nan 0.000 0.451 51 A N -0.173 122.650 122.820 0.005 0.000 1.970 51 A HA 0.007 4.327 4.320 -0.001 0.000 0.216 51 A C 1.987 179.574 177.584 0.006 0.000 1.170 51 A CA 1.790 53.830 52.037 0.006 0.000 0.645 51 A CB -0.299 18.706 19.000 0.009 0.000 0.816 51 A HN 0.420 nan 8.150 nan 0.000 0.447 52 K N -0.861 119.544 120.400 0.008 0.000 2.362 52 K HA -0.081 4.239 4.320 -0.001 0.000 0.200 52 K C 1.812 178.414 176.600 0.003 0.000 1.046 52 K CA 1.076 57.367 56.287 0.007 0.000 0.952 52 K CB -0.009 32.497 32.500 0.010 0.000 0.753 52 K HN 0.289 nan 8.250 nan 0.000 0.466 53 Q N -0.014 119.787 119.800 0.002 0.000 2.424 53 Q HA 0.073 4.413 4.340 -0.001 0.000 0.204 53 Q C 1.139 177.138 176.000 -0.002 0.000 0.933 53 Q CA 0.692 56.495 55.803 -0.000 0.000 0.929 53 Q CB 0.493 29.231 28.738 -0.000 0.000 1.037 53 Q HN 0.247 nan 8.270 nan 0.000 0.511 54 E N -0.216 119.984 120.200 -0.001 0.000 2.099 54 E HA -0.044 4.306 4.350 -0.001 0.000 0.191 54 E C 1.482 178.079 176.600 -0.004 0.000 0.962 54 E CA 0.347 56.745 56.400 -0.003 0.000 0.826 54 E CB 0.086 29.785 29.700 -0.002 0.000 0.788 54 E HN 0.212 nan 8.360 nan 0.000 0.461 55 K N 0.772 121.171 120.400 -0.002 0.000 2.032 55 K HA -0.220 4.100 4.320 -0.001 0.000 0.218 55 K C 1.904 178.500 176.600 -0.006 0.000 1.054 55 K CA 1.957 58.242 56.287 -0.003 0.000 0.941 55 K CB -0.161 32.338 32.500 -0.001 0.000 0.720 55 K HN 0.058 nan 8.250 nan 0.000 0.449 56 A N 1.231 124.048 122.820 -0.005 0.000 2.067 56 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 56 A C 1.894 179.472 177.584 -0.009 0.000 1.156 56 A CA 1.261 53.294 52.037 -0.006 0.000 0.683 56 A CB -0.366 18.631 19.000 -0.005 0.000 0.808 56 A HN 0.587 nan 8.150 nan 0.000 0.455 57 R N -0.177 120.318 120.500 -0.009 0.000 2.189 57 R HA 0.156 4.496 4.340 -0.001 0.000 0.218 57 R C 1.287 177.578 176.300 -0.015 0.000 1.074 57 R CA 1.646 57.739 56.100 -0.012 0.000 0.991 57 R CB -0.592 29.701 30.300 -0.011 0.000 0.883 57 R HN 0.429 nan 8.270 nan 0.000 0.457 58 I N 0.663 121.225 120.570 -0.014 0.000 3.030 58 I HA -0.005 4.164 4.170 -0.001 0.000 0.270 58 I C 1.836 177.943 176.117 -0.018 0.000 1.211 58 I CA 0.787 62.077 61.300 -0.017 0.000 1.479 58 I CB -0.071 37.921 38.000 -0.014 0.000 1.105 58 I HN 0.239 nan 8.210 nan 0.000 0.447 59 E N 0.965 121.156 120.200 -0.015 0.000 2.285 59 E HA -0.045 4.305 4.350 -0.001 0.000 0.194 59 E C 2.150 178.740 176.600 -0.016 0.000 0.997 59 E CA 0.857 57.249 56.400 -0.014 0.000 0.845 59 E CB 0.155 29.849 29.700 -0.011 0.000 0.782 59 E HN 0.497 nan 8.360 nan 0.000 0.491 60 A N 0.770 123.580 122.820 -0.017 0.000 1.956 60 A HA 0.014 4.334 4.320 -0.001 0.000 0.212 60 A C 1.963 179.532 177.584 -0.025 0.000 1.188 60 A CA 0.305 52.331 52.037 -0.019 0.000 0.675 60 A CB -0.085 18.904 19.000 -0.017 0.000 0.845 60 A HN -0.010 nan 8.150 nan 0.000 0.455 61 R N 0.072 120.555 120.500 -0.027 0.000 2.154 61 R HA -0.192 4.148 4.340 -0.001 0.000 0.236 61 R C 1.824 178.103 176.300 -0.035 0.000 1.121 61 R CA 2.324 58.403 56.100 -0.034 0.000 0.915 61 R CB -0.642 29.640 30.300 -0.031 0.000 0.856 61 R HN 0.542 nan 8.270 nan 0.000 0.431 62 I N 0.485 121.036 120.570 -0.031 0.000 2.053 62 I HA -0.436 3.733 4.170 -0.001 0.000 0.227 62 I C 2.235 178.333 176.117 -0.032 0.000 1.017 62 I CA 1.954 63.234 61.300 -0.033 0.000 1.315 62 I CB -0.580 37.403 38.000 -0.028 0.000 1.036 62 I HN 0.481 nan 8.210 nan 0.000 0.386 63 D N 0.428 120.812 120.400 -0.026 0.000 5.512 63 D HA -0.375 4.265 4.640 -0.001 0.000 0.218 63 D C 2.101 178.387 176.300 -0.023 0.000 1.637 63 D CA 2.620 56.607 54.000 -0.022 0.000 0.824 63 D CB -0.300 40.489 40.800 -0.018 0.000 0.855 63 D HN 0.473 nan 8.370 nan 0.000 0.741 64 S N -0.360 115.323 115.700 -0.028 0.000 2.343 64 S HA -0.138 4.331 4.470 -0.001 0.000 0.219 64 S C 2.615 177.196 174.600 -0.032 0.000 1.033 64 S CA 1.702 59.884 58.200 -0.030 0.000 1.014 64 S CB -0.771 62.406 63.200 -0.039 0.000 0.915 64 S HN 0.451 nan 8.310 nan 0.000 0.435 65 L N 1.165 122.364 121.223 -0.041 0.000 2.013 65 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 65 L C 3.052 179.898 176.870 -0.040 0.000 1.073 65 L CA 2.154 56.966 54.840 -0.046 0.000 0.753 65 L CB -0.814 41.211 42.059 -0.057 0.000 0.890 65 L HN 0.497 nan 8.230 nan 0.000 0.432 66 E N -0.240 119.938 120.200 -0.037 0.000 2.130 66 E HA -0.300 4.049 4.350 -0.001 0.000 0.196 66 E C 1.835 178.425 176.600 -0.017 0.000 0.998 66 E CA 1.537 57.919 56.400 -0.030 0.000 0.806 66 E CB -0.077 29.608 29.700 -0.025 0.000 0.738 66 E HN 0.506 nan 8.360 nan 0.000 0.459 67 D N 0.008 120.400 120.400 -0.015 0.000 2.097 67 D HA -0.128 4.512 4.640 -0.001 0.000 0.197 67 D C 2.019 178.321 176.300 0.004 0.000 0.984 67 D CA 1.092 55.089 54.000 -0.005 0.000 0.826 67 D CB 0.032 40.826 40.800 -0.009 0.000 0.973 67 D HN 0.051 nan 8.370 nan 0.000 0.460 68 V N 0.873 120.787 119.914 0.000 0.000 2.244 68 V HA -0.234 3.886 4.120 -0.001 0.000 0.244 68 V C 2.817 178.938 176.094 0.044 0.000 1.042 68 V CA 1.274 63.582 62.300 0.013 0.000 1.006 68 V CB -0.603 31.221 31.823 0.001 0.000 0.641 68 V HN 0.160 nan 8.190 nan 0.000 0.446 69 L N 1.046 122.293 121.223 0.040 0.000 2.189 69 L HA -0.175 4.164 4.340 -0.001 0.000 0.214 69 L C 2.651 179.601 176.870 0.133 0.000 1.097 69 L CA 2.078 56.986 54.840 0.112 0.000 0.764 69 L CB -1.074 40.972 42.059 -0.021 0.000 0.900 69 L HN 0.494 nan 8.230 nan 0.000 0.436 70 S N -0.051 115.688 115.700 0.065 0.000 2.440 70 S HA -0.194 4.275 4.470 -0.001 0.000 0.238 70 S C 1.995 176.625 174.600 0.050 0.000 1.010 70 S CA 1.183 59.413 58.200 0.051 0.000 0.972 70 S CB -0.146 63.070 63.200 0.025 0.000 0.774 70 S HN 0.531 nan 8.310 nan 0.000 0.501 71 R N 0.409 120.939 120.500 0.051 0.000 2.437 71 R HA 0.485 4.825 4.340 -0.001 0.000 0.257 71 R C 0.513 176.837 176.300 0.041 0.000 0.927 71 R CA 0.331 56.453 56.100 0.037 0.000 1.078 71 R CB 0.506 30.822 30.300 0.026 0.000 1.161 71 R HN 0.395 nan 8.270 nan 0.000 0.529 72 A N 1.376 124.240 122.820 0.072 0.000 2.425 72 A HA 0.416 4.736 4.320 -0.001 0.000 0.249 72 A C 0.165 177.747 177.584 -0.003 0.000 1.084 72 A CA -0.251 51.827 52.037 0.068 0.000 0.781 72 A CB 0.450 19.560 19.000 0.184 0.000 1.019 72 A HN 0.084 nan 8.150 nan 0.000 0.490 73 V N 1.340 121.236 119.914 -0.030 0.000 2.524 73 V HA 0.523 4.643 4.120 -0.001 0.000 0.297 73 V C -0.355 175.691 176.094 -0.080 0.000 1.035 73 V CA -0.732 61.529 62.300 -0.064 0.000 0.867 73 V CB 0.367 32.169 31.823 -0.035 0.000 1.004 73 V HN 0.677 nan 8.190 nan 0.000 0.426 74 I N 4.468 124.958 120.570 -0.134 0.000 2.836 74 I HA 0.239 4.409 4.170 -0.001 0.000 0.285 74 I C 0.169 176.247 176.117 -0.064 0.000 1.174 74 I CA 0.136 61.362 61.300 -0.123 0.000 1.405 74 I CB 0.262 38.160 38.000 -0.170 0.000 1.385 74 I HN 0.464 nan 8.210 nan 0.000 0.594 75 L N 4.534 125.732 121.223 -0.042 0.000 2.295 75 L HA 0.335 4.675 4.340 -0.001 0.000 0.281 75 L C -0.036 176.824 176.870 -0.016 0.000 1.018 75 L CA -0.893 53.935 54.840 -0.021 0.000 0.841 75 L CB 0.830 42.886 42.059 -0.005 0.000 1.218 75 L HN 0.693 nan 8.230 nan 0.000 0.424 76 E N 1.969 122.158 120.200 -0.018 0.000 2.465 76 E HA 0.046 4.395 4.350 -0.001 0.000 0.260 76 E C -0.023 176.575 176.600 -0.003 0.000 0.980 76 E CA -0.023 56.370 56.400 -0.012 0.000 0.927 76 E CB 1.099 30.792 29.700 -0.012 0.000 0.934 76 E HN 0.505 nan 8.360 nan 0.000 0.459 77 E N 2.210 122.411 120.200 0.002 0.000 3.570 77 E HA 0.151 4.501 4.350 -0.001 0.000 0.298 77 E C 0.964 177.567 176.600 0.006 0.000 1.489 77 E CA 0.401 56.805 56.400 0.008 0.000 1.457 77 E CB -0.024 29.685 29.700 0.014 0.000 1.247 77 E HN 0.836 nan 8.360 nan 0.000 0.778 78 G N -0.424 108.381 108.800 0.008 0.000 2.200 78 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.268 78 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.268 78 G C 0.708 175.611 174.900 0.007 0.000 0.986 78 G CA 1.269 46.372 45.100 0.006 0.000 0.677 78 G HN 0.491 nan 8.290 nan 0.000 0.532 79 T N -0.261 114.298 114.554 0.009 0.000 3.054 79 T HA 0.454 4.803 4.350 -0.001 0.000 0.255 79 T C 1.599 176.307 174.700 0.013 0.000 1.035 79 T CA 0.404 62.509 62.100 0.009 0.000 0.941 79 T CB 0.764 69.637 68.868 0.008 0.000 1.026 79 T HN 1.387 nan 8.240 nan 0.000 0.533 80 G N 2.272 111.080 108.800 0.014 0.000 2.502 80 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.280 80 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.280 80 G C 0.629 175.539 174.900 0.016 0.000 0.611 80 G CA -0.004 45.106 45.100 0.016 0.000 1.103 80 G HN 0.523 nan 8.290 nan 0.000 0.271 81 E N 1.016 121.228 120.200 0.020 0.000 2.347 81 E HA 0.139 4.489 4.350 -0.001 0.000 0.196 81 E C 1.231 177.843 176.600 0.019 0.000 1.008 81 E CA 0.351 56.764 56.400 0.023 0.000 0.852 81 E CB 0.001 29.719 29.700 0.029 0.000 0.783 81 E HN 0.474 nan 8.360 nan 0.000 0.505 82 V N 0.008 119.931 119.914 0.015 0.000 3.632 82 V HA -0.279 3.841 4.120 -0.001 0.000 0.519 82 V C -0.506 175.591 176.094 0.006 0.000 0.682 82 V CA 0.527 62.831 62.300 0.007 0.000 2.074 82 V CB -0.316 31.509 31.823 0.002 0.000 2.490 82 V HN 0.198 nan 8.190 nan 0.000 0.513 83 I N 0.335 120.902 120.570 -0.005 0.000 2.651 83 I HA 0.659 4.828 4.170 -0.001 0.000 0.287 83 I C 0.276 176.384 176.117 -0.014 0.000 1.244 83 I CA 0.640 61.938 61.300 -0.004 0.000 1.061 83 I CB 1.782 39.784 38.000 0.004 0.000 1.286 83 I HN 1.007 nan 8.210 nan 0.000 0.434 84 G N 4.188 112.984 108.800 -0.007 0.000 3.195 84 G HA2 0.522 4.481 3.960 -0.001 0.000 0.217 84 G HA3 0.522 4.481 3.960 -0.001 0.000 0.217 84 G C -0.066 174.832 174.900 -0.004 0.000 1.166 84 G CA -0.287 44.809 45.100 -0.008 0.000 0.812 84 G HN 0.282 nan 8.290 nan 0.000 0.617 85 L N 0.837 122.059 121.223 -0.002 0.000 2.051 85 L HA 0.247 4.587 4.340 -0.001 0.000 0.202 85 L C 3.230 180.103 176.870 0.005 0.000 1.097 85 L CA 2.053 56.893 54.840 0.000 0.000 0.762 85 L CB -1.170 40.889 42.059 -0.001 0.000 0.913 85 L HN 0.625 nan 8.230 nan 0.000 0.447 86 G N -0.191 108.614 108.800 0.009 0.000 2.656 86 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.223 86 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.223 86 G C 0.760 175.673 174.900 0.023 0.000 1.130 86 G CA 1.188 46.298 45.100 0.016 0.000 0.758 86 G HN 0.497 nan 8.290 nan 0.000 0.608 87 S N -0.760 114.953 115.700 0.021 0.000 2.561 87 S HA 0.263 4.733 4.470 -0.001 0.000 0.294 87 S C -0.256 174.356 174.600 0.020 0.000 1.294 87 S CA -0.382 57.834 58.200 0.026 0.000 1.055 87 S CB 1.846 65.054 63.200 0.012 0.000 0.819 87 S HN 0.324 nan 8.310 nan 0.000 0.503 88 V N 3.456 123.385 119.914 0.026 0.000 2.289 88 V HA 0.217 4.337 4.120 -0.001 0.000 0.272 88 V C -0.082 175.984 176.094 -0.047 0.000 1.026 88 V CA -0.794 61.514 62.300 0.013 0.000 0.807 88 V CB 0.875 32.735 31.823 0.062 0.000 1.044 88 V HN 0.787 nan 8.190 nan 0.000 0.443 89 V N 3.873 123.759 119.914 -0.047 0.000 2.508 89 V HA 0.164 4.284 4.120 -0.001 0.000 0.281 89 V C 0.563 176.615 176.094 -0.070 0.000 1.041 89 V CA -0.001 62.254 62.300 -0.074 0.000 1.016 89 V CB 1.356 33.157 31.823 -0.035 0.000 0.984 89 V HN 0.906 nan 8.190 nan 0.000 0.478 90 E N 4.946 125.077 120.200 -0.115 0.000 2.227 90 E HA 0.579 4.928 4.350 -0.001 0.000 0.282 90 E C -0.970 175.629 176.600 -0.002 0.000 1.015 90 E CA -0.378 55.991 56.400 -0.052 0.000 0.823 90 E CB 0.913 30.575 29.700 -0.064 0.000 1.081 90 E HN 0.564 nan 8.360 nan 0.000 0.396 91 L N 2.942 124.199 121.223 0.058 0.000 2.235 91 L HA 0.647 4.986 4.340 -0.001 0.000 0.260 91 L C -0.444 176.525 176.870 0.164 0.000 1.025 91 L CA -0.820 54.101 54.840 0.136 0.000 0.836 91 L CB 2.015 44.209 42.059 0.224 0.000 1.395 91 L HN 0.642 nan 8.230 nan 0.000 0.443 92 E N 0.128 120.444 120.200 0.193 0.000 2.388 92 E HA 0.125 4.474 4.350 -0.001 0.000 0.281 92 E C -2.174 174.216 176.600 -0.351 0.000 1.046 92 E CA -0.696 55.700 56.400 -0.008 0.000 0.825 92 E CB 2.177 31.860 29.700 -0.029 0.000 1.243 92 E HN 0.513 nan 8.360 nan 0.000 0.438 93 D N 4.115 124.141 120.400 -0.623 0.000 2.359 93 D HA 0.300 4.940 4.640 -0.001 0.000 0.230 93 D C -1.776 174.329 176.300 -0.324 0.000 1.118 93 D CA -2.431 51.139 54.000 -0.716 0.000 0.844 93 D CB 1.742 41.997 40.800 -0.909 0.000 1.059 93 D HN 0.170 nan 8.370 nan 0.000 0.493 94 P HA -0.136 nan 4.420 nan 0.000 0.218 94 P C 0.017 177.251 177.300 -0.111 0.000 1.154 94 P CA 1.349 64.373 63.100 -0.128 0.000 0.872 94 P CB 0.160 31.801 31.700 -0.098 0.000 0.790 95 A N -1.680 121.065 122.820 -0.125 0.000 3.175 95 A HA 0.489 4.809 4.320 -0.001 0.000 0.289 95 A C 0.433 177.957 177.584 -0.099 0.000 1.429 95 A CA 0.317 52.298 52.037 -0.094 0.000 1.155 95 A CB -0.594 18.358 19.000 -0.080 0.000 1.169 95 A HN 0.067 nan 8.150 nan 0.000 0.574 96 T N -1.176 113.321 114.554 -0.096 0.000 5.404 96 T HA -0.011 4.339 4.350 -0.001 0.000 0.293 96 T C 1.290 175.935 174.700 -0.091 0.000 1.786 96 T CA 0.600 62.645 62.100 -0.091 0.000 0.620 96 T CB -1.397 67.402 68.868 -0.115 0.000 0.460 96 T HN 1.979 nan 8.240 nan 0.000 0.213 97 G N 2.095 110.844 108.800 -0.085 0.000 2.296 97 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.284 97 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.284 97 G C 0.005 174.867 174.900 -0.062 0.000 1.014 97 G CA 1.397 46.458 45.100 -0.065 0.000 0.686 97 G HN 0.826 nan 8.290 nan 0.000 0.540 98 E N 0.846 120.993 120.200 -0.088 0.000 2.161 98 E HA 0.265 4.614 4.350 -0.001 0.000 0.263 98 E C 0.959 177.538 176.600 -0.035 0.000 1.185 98 E CA -0.523 55.842 56.400 -0.058 0.000 0.938 98 E CB 0.194 29.855 29.700 -0.065 0.000 1.023 98 E HN 0.519 nan 8.360 nan 0.000 0.433 99 R N 2.448 122.957 120.500 0.015 0.000 2.726 99 R HA 0.470 4.810 4.340 -0.001 0.000 0.272 99 R C -0.648 175.721 176.300 0.115 0.000 1.097 99 R CA -0.437 55.696 56.100 0.055 0.000 1.198 99 R CB 0.424 30.748 30.300 0.040 0.000 1.114 99 R HN 0.383 nan 8.270 nan 0.000 0.550 100 L N -0.732 120.570 121.223 0.132 0.000 2.549 100 L HA 0.417 4.757 4.340 -0.001 0.000 0.259 100 L C -1.456 175.457 176.870 0.071 0.000 0.934 100 L CA -0.052 54.862 54.840 0.122 0.000 0.865 100 L CB 2.557 44.728 42.059 0.186 0.000 1.352 100 L HN 0.601 nan 8.230 nan 0.000 0.410 101 S N 2.722 118.447 115.700 0.042 0.000 2.561 101 S HA 0.915 5.384 4.470 -0.001 0.000 0.303 101 S C -0.657 173.948 174.600 0.009 0.000 1.110 101 S CA -0.390 57.823 58.200 0.022 0.000 1.034 101 S CB 1.815 65.032 63.200 0.028 0.000 1.010 101 S HN 0.777 nan 8.310 nan 0.000 0.482 102 V N 1.476 121.387 119.914 -0.005 0.000 3.156 102 V HA 0.862 4.982 4.120 -0.001 0.000 0.310 102 V C -1.480 174.610 176.094 -0.006 0.000 1.234 102 V CA -0.949 61.345 62.300 -0.010 0.000 1.065 102 V CB 1.924 33.730 31.823 -0.029 0.000 1.088 102 V HN 0.893 nan 8.190 nan 0.000 0.451 103 Q N 0.679 120.477 119.800 -0.005 0.000 2.289 103 Q HA 0.657 4.997 4.340 -0.001 0.000 0.270 103 Q C -1.898 174.100 176.000 -0.003 0.000 1.038 103 Q CA -0.774 55.030 55.803 0.001 0.000 0.812 103 Q CB 2.508 31.253 28.738 0.012 0.000 1.300 103 Q HN 0.861 nan 8.270 nan 0.000 0.427 104 V N 4.157 124.069 119.914 -0.002 0.000 2.439 104 V HA 0.314 4.434 4.120 -0.001 0.000 0.271 104 V C 0.378 176.471 176.094 -0.002 0.000 1.040 104 V CA -0.187 62.110 62.300 -0.005 0.000 1.002 104 V CB 0.119 31.939 31.823 -0.005 0.000 1.000 104 V HN 0.581 nan 8.190 nan 0.000 0.477 105 V N 2.023 121.935 119.914 -0.004 0.000 3.046 105 V HA 0.744 4.864 4.120 -0.001 0.000 0.316 105 V C 0.295 176.386 176.094 -0.004 0.000 1.104 105 V CA -0.846 61.452 62.300 -0.002 0.000 1.006 105 V CB 1.814 33.637 31.823 -0.000 0.000 1.058 105 V HN 0.762 nan 8.190 nan 0.000 0.440 106 S N 1.746 117.444 115.700 -0.003 0.000 2.560 106 S HA 0.259 4.729 4.470 -0.001 0.000 0.284 106 S C -1.258 173.339 174.600 -0.004 0.000 1.327 106 S CA -0.175 58.023 58.200 -0.004 0.000 1.055 106 S CB 0.853 64.051 63.200 -0.003 0.000 0.868 106 S HN 0.710 nan 8.310 nan 0.000 0.506 107 P HA -0.148 nan 4.420 nan 0.000 0.213 107 P C 1.613 178.911 177.300 -0.004 0.000 1.176 107 P CA 2.347 65.444 63.100 -0.005 0.000 0.919 107 P CB -0.360 31.337 31.700 -0.005 0.000 0.791 108 A N -0.350 122.468 122.820 -0.003 0.000 2.042 108 A HA -0.268 4.052 4.320 -0.001 0.000 0.222 108 A C 2.127 179.710 177.584 -0.002 0.000 1.167 108 A CA 1.859 53.895 52.037 -0.002 0.000 0.649 108 A CB -1.269 17.730 19.000 -0.002 0.000 0.809 108 A HN 0.269 nan 8.150 nan 0.000 0.457 109 E N -0.966 119.233 120.200 -0.002 0.000 2.479 109 E HA 0.353 4.703 4.350 -0.001 0.000 0.193 109 E C 0.383 176.982 176.600 -0.001 0.000 1.049 109 E CA 0.145 56.544 56.400 -0.001 0.000 0.870 109 E CB 0.076 29.776 29.700 -0.000 0.000 0.944 109 E HN 0.597 nan 8.360 nan 0.000 0.492 110 A N 0.859 123.677 122.820 -0.002 0.000 2.310 110 A HA 0.533 4.852 4.320 -0.001 0.000 0.299 110 A C -0.045 177.538 177.584 -0.003 0.000 1.147 110 A CA -0.152 51.883 52.037 -0.003 0.000 0.818 110 A CB 1.018 20.015 19.000 -0.005 0.000 1.096 110 A HN 0.174 nan 8.150 nan 0.000 0.495 111 S N -0.107 115.592 115.700 -0.002 0.000 2.643 111 S HA 0.508 4.978 4.470 -0.001 0.000 0.270 111 S C 0.140 174.739 174.600 -0.002 0.000 1.166 111 S CA 0.104 58.303 58.200 -0.002 0.000 0.815 111 S CB 0.870 64.070 63.200 -0.001 0.000 1.139 111 S HN 1.760 nan 8.310 nan 0.000 0.472 112 V N -0.428 119.485 119.914 -0.002 0.000 3.635 112 V HA 0.367 4.487 4.120 -0.001 0.000 0.266 112 V C 1.628 177.723 176.094 0.001 0.000 1.316 112 V CA 0.504 62.803 62.300 -0.001 0.000 1.060 112 V CB -0.964 30.858 31.823 -0.002 0.000 0.820 112 V HN 0.702 nan 8.190 nan 0.000 0.447 113 L N 0.611 121.835 121.223 0.002 0.000 2.291 113 L HA 0.180 4.520 4.340 -0.001 0.000 0.214 113 L C 1.418 178.291 176.870 0.005 0.000 1.120 113 L CA 1.197 56.039 54.840 0.003 0.000 0.799 113 L CB -0.717 41.343 42.059 0.003 0.000 0.925 113 L HN 0.338 nan 8.230 nan 0.000 0.446 114 E N -0.039 120.163 120.200 0.005 0.000 2.369 114 E HA 0.092 4.441 4.350 -0.001 0.000 0.255 114 E C 0.223 176.828 176.600 0.008 0.000 1.172 114 E CA -0.438 55.966 56.400 0.007 0.000 0.932 114 E CB 0.543 30.247 29.700 0.007 0.000 1.040 114 E HN 0.110 nan 8.360 nan 0.000 0.454 115 N N 0.627 119.333 118.700 0.011 0.000 2.328 115 N HA 0.125 4.865 4.740 -0.001 0.000 0.277 115 N C -2.389 173.131 175.510 0.016 0.000 1.286 115 N CA -1.190 51.869 53.050 0.014 0.000 0.949 115 N CB -0.217 38.279 38.487 0.016 0.000 1.136 115 N HN 0.187 nan 8.380 nan 0.000 0.550 116 P HA -0.190 nan 4.420 nan 0.000 0.021 116 P C -0.328 176.980 177.300 0.012 0.000 0.526 116 P CA 0.581 63.693 63.100 0.020 0.000 1.028 116 P CB -0.784 30.935 31.700 0.031 0.000 1.873 117 M N 1.155 120.759 119.600 0.008 0.000 2.687 117 M HA -0.209 4.270 4.480 -0.001 0.000 0.468 117 M C 0.766 177.064 176.300 -0.003 0.000 1.664 117 M CA 1.107 56.408 55.300 0.002 0.000 1.041 117 M CB -0.486 32.114 32.600 -0.001 0.000 2.011 117 M HN 0.168 nan 8.290 nan 0.000 0.504 118 K N 4.834 125.233 120.400 -0.001 0.000 2.359 118 K HA -0.067 4.252 4.320 -0.001 0.000 0.256 118 K C -0.281 176.314 176.600 -0.007 0.000 1.194 118 K CA 0.587 56.873 56.287 -0.002 0.000 1.234 118 K CB -1.174 31.326 32.500 0.000 0.000 0.776 118 K HN 0.623 nan 8.250 nan 0.000 0.504 119 I N -1.365 119.198 120.570 -0.011 0.000 2.433 119 I HA 0.244 4.414 4.170 -0.001 0.000 0.292 119 I C 0.259 176.368 176.117 -0.014 0.000 1.001 119 I CA -0.942 60.349 61.300 -0.016 0.000 1.119 119 I CB 2.031 40.016 38.000 -0.026 0.000 1.289 119 I HN 0.321 nan 8.210 nan 0.000 0.438 120 S N 3.385 119.077 115.700 -0.013 0.000 2.599 120 S HA -0.108 4.361 4.470 -0.001 0.000 0.303 120 S C 1.225 175.818 174.600 -0.011 0.000 1.267 120 S CA 0.467 58.661 58.200 -0.011 0.000 1.055 120 S CB 0.190 63.384 63.200 -0.011 0.000 0.790 120 S HN 0.942 nan 8.310 nan 0.000 0.500 121 D N 3.442 123.836 120.400 -0.009 0.000 2.378 121 D HA 0.002 4.641 4.640 -0.001 0.000 0.227 121 D C 1.066 177.360 176.300 -0.010 0.000 1.012 121 D CA 0.909 54.903 54.000 -0.010 0.000 0.905 121 D CB -0.200 40.595 40.800 -0.009 0.000 0.895 121 D HN 0.477 nan 8.370 nan 0.000 0.532 122 A N 0.167 122.981 122.820 -0.010 0.000 2.382 122 A HA 0.212 4.532 4.320 -0.001 0.000 0.228 122 A C 1.112 178.690 177.584 -0.010 0.000 1.217 122 A CA 0.105 52.137 52.037 -0.009 0.000 0.923 122 A CB 0.011 19.007 19.000 -0.007 0.000 0.979 122 A HN 0.259 nan 8.150 nan 0.000 0.515 123 S N 0.216 115.908 115.700 -0.013 0.000 2.585 123 S HA 0.284 4.753 4.470 -0.001 0.000 0.273 123 S C -1.507 173.082 174.600 -0.018 0.000 1.339 123 S CA -0.579 57.611 58.200 -0.016 0.000 1.028 123 S CB 0.967 64.155 63.200 -0.021 0.000 0.906 123 S HN 0.012 nan 8.310 nan 0.000 0.528 124 P HA -0.187 nan 4.420 nan 0.000 0.216 124 P C 1.608 178.889 177.300 -0.031 0.000 1.154 124 P CA 1.638 64.725 63.100 -0.023 0.000 0.865 124 P CB -0.016 31.668 31.700 -0.026 0.000 0.789 125 M N -1.616 117.957 119.600 -0.045 0.000 2.236 125 M HA 0.009 4.489 4.480 -0.001 0.000 0.266 125 M C 1.897 178.174 176.300 -0.038 0.000 1.070 125 M CA 2.079 57.341 55.300 -0.063 0.000 1.137 125 M CB -0.655 31.891 32.600 -0.090 0.000 1.378 125 M HN -0.136 nan 8.290 nan 0.000 0.426 126 G N 0.502 109.286 108.800 -0.026 0.000 2.434 126 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.214 126 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.214 126 G C 1.507 176.405 174.900 -0.002 0.000 1.202 126 G CA 0.510 45.602 45.100 -0.014 0.000 0.788 126 G HN 0.379 nan 8.290 nan 0.000 0.539 127 K N 0.661 121.059 120.400 -0.003 0.000 2.218 127 K HA -0.074 4.246 4.320 -0.001 0.000 0.205 127 K C 2.770 179.383 176.600 0.021 0.000 1.046 127 K CA 1.027 57.315 56.287 0.002 0.000 0.933 127 K CB -0.150 32.350 32.500 0.001 0.000 0.728 127 K HN 0.307 nan 8.250 nan 0.000 0.454 128 A N 1.298 124.134 122.820 0.027 0.000 1.843 128 A HA -0.094 4.226 4.320 -0.001 0.000 0.213 128 A C 1.673 179.342 177.584 0.141 0.000 1.202 128 A CA 0.893 52.969 52.037 0.064 0.000 0.607 128 A CB -0.276 18.730 19.000 0.010 0.000 0.847 128 A HN 0.234 nan 8.150 nan 0.000 0.445 129 L N -0.920 120.357 121.223 0.090 0.000 2.660 129 L HA 0.362 4.702 4.340 -0.001 0.000 0.238 129 L C 0.203 177.170 176.870 0.161 0.000 1.161 129 L CA -0.667 54.279 54.840 0.177 0.000 0.937 129 L CB -2.063 40.036 42.059 0.067 0.000 1.122 129 L HN 0.140 nan 8.230 nan 0.000 0.435 130 L N 2.223 123.478 121.223 0.054 0.000 2.410 130 L HA 0.559 4.899 4.340 -0.001 0.000 0.273 130 L C 1.450 178.211 176.870 -0.181 0.000 1.152 130 L CA 1.256 56.070 54.840 -0.043 0.000 0.855 130 L CB 0.365 42.395 42.059 -0.048 0.000 1.129 130 L HN 0.598 nan 8.230 nan 0.000 0.463 131 G N 2.601 111.322 108.800 -0.131 0.000 2.328 131 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.256 131 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.256 131 G C 0.728 175.522 174.900 -0.177 0.000 1.014 131 G CA 0.415 45.414 45.100 -0.168 0.000 0.620 131 G HN 0.780 nan 8.290 nan 0.000 0.530 132 H N 0.703 119.772 119.070 -0.001 0.000 2.935 132 H HA 0.415 4.971 4.556 -0.001 0.000 0.376 132 H C 1.130 176.460 175.328 0.003 0.000 1.307 132 H CA 0.675 56.725 56.048 0.003 0.000 1.442 132 H CB 0.321 30.087 29.762 0.007 0.000 1.427 132 H HN 0.440 nan 8.280 nan 0.000 0.615 133 R N -0.462 120.116 120.500 0.130 0.000 2.902 133 R HA 0.345 4.685 4.340 -0.001 0.000 0.258 133 R C -0.260 176.075 176.300 0.058 0.000 1.071 133 R CA -0.862 55.279 56.100 0.067 0.000 1.024 133 R CB 1.280 31.611 30.300 0.051 0.000 1.184 133 R HN 0.303 nan 8.270 nan 0.000 0.492 134 V N 0.592 120.527 119.914 0.035 0.000 3.484 134 V HA 0.090 4.209 4.120 -0.001 0.000 0.304 134 V C 1.414 177.527 176.094 0.031 0.000 1.116 134 V CA 0.504 62.819 62.300 0.026 0.000 1.187 134 V CB 0.403 32.236 31.823 0.017 0.000 1.062 134 V HN 0.999 nan 8.190 nan 0.000 0.489 135 G N 0.524 109.340 108.800 0.027 0.000 2.402 135 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.300 135 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.300 135 G C 0.000 174.922 174.900 0.036 0.000 0.987 135 G CA 0.730 45.848 45.100 0.031 0.000 0.881 135 G HN 0.844 nan 8.290 nan 0.000 0.512 136 D N -0.886 119.535 120.400 0.035 0.000 2.181 136 D HA 0.565 5.204 4.640 -0.001 0.000 0.248 136 D C 0.111 176.409 176.300 -0.004 0.000 1.020 136 D CA -0.244 53.769 54.000 0.022 0.000 0.891 136 D CB 1.928 42.752 40.800 0.040 0.000 1.187 136 D HN 0.015 nan 8.370 nan 0.000 0.443 137 V N 3.672 123.572 119.914 -0.023 0.000 2.409 137 V HA 0.430 4.550 4.120 -0.001 0.000 0.291 137 V C 0.112 176.176 176.094 -0.051 0.000 1.020 137 V CA -0.698 61.593 62.300 -0.014 0.000 0.848 137 V CB 1.655 33.480 31.823 0.002 0.000 0.990 137 V HN 0.368 nan 8.190 nan 0.000 0.430 138 L N 3.796 125.006 121.223 -0.023 0.000 2.354 138 L HA 0.764 5.104 4.340 -0.001 0.000 0.269 138 L C 0.013 176.900 176.870 0.028 0.000 1.005 138 L CA -0.322 54.472 54.840 -0.076 0.000 0.819 138 L CB 2.640 44.617 42.059 -0.137 0.000 1.311 138 L HN 0.799 nan 8.230 nan 0.000 0.423 139 S N 3.938 119.636 115.700 -0.004 0.000 2.473 139 S HA 0.736 5.206 4.470 -0.001 0.000 0.307 139 S C -1.008 173.598 174.600 0.009 0.000 1.094 139 S CA -0.736 57.490 58.200 0.044 0.000 1.070 139 S CB 1.229 64.451 63.200 0.035 0.000 1.019 139 S HN 0.477 nan 8.310 nan 0.000 0.480 140 L N 2.511 123.745 121.223 0.018 0.000 2.342 140 L HA 0.565 4.905 4.340 -0.001 0.000 0.271 140 L C -0.018 176.846 176.870 -0.010 0.000 1.008 140 L CA -1.112 53.697 54.840 -0.051 0.000 0.818 140 L CB 1.447 43.391 42.059 -0.191 0.000 1.296 140 L HN 0.618 nan 8.230 nan 0.000 0.427 141 D N 0.809 121.196 120.400 -0.021 0.000 2.382 141 D HA 0.336 4.976 4.640 -0.001 0.000 0.240 141 D C -0.318 175.981 176.300 -0.001 0.000 1.146 141 D CA 0.561 54.559 54.000 -0.004 0.000 0.897 141 D CB 1.599 42.395 40.800 -0.008 0.000 1.197 141 D HN 0.465 nan 8.370 nan 0.000 0.432 142 T N 0.641 115.205 114.554 0.016 0.000 2.816 142 T HA 0.310 4.660 4.350 -0.001 0.000 0.299 142 T C -1.759 172.952 174.700 0.019 0.000 1.230 142 T CA -0.953 61.161 62.100 0.023 0.000 1.007 142 T CB 1.759 70.659 68.868 0.053 0.000 1.289 142 T HN 0.063 nan 8.240 nan 0.000 0.508 143 P HA -0.042 nan 4.420 nan 0.000 0.210 143 P C 0.202 177.511 177.300 0.016 0.000 1.189 143 P CA 1.176 64.284 63.100 0.014 0.000 0.920 143 P CB -0.005 31.703 31.700 0.013 0.000 0.782 144 K N 0.279 120.691 120.400 0.020 0.000 2.715 144 K HA 0.436 4.756 4.320 -0.001 0.000 0.248 144 K C 0.793 177.407 176.600 0.024 0.000 1.276 144 K CA 0.223 56.521 56.287 0.019 0.000 1.209 144 K CB -0.944 31.567 32.500 0.019 0.000 1.509 144 K HN 0.245 nan 8.250 nan 0.000 0.261 145 G N 1.424 110.237 108.800 0.022 0.000 2.826 145 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.233 145 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.233 145 G C -1.012 173.908 174.900 0.032 0.000 1.296 145 G CA -0.311 44.803 45.100 0.024 0.000 1.001 145 G HN 0.371 nan 8.290 nan 0.000 0.576 146 K N 0.735 121.163 120.400 0.045 0.000 2.865 146 K HA 0.303 4.623 4.320 -0.001 0.000 0.259 146 K C -0.514 176.141 176.600 0.092 0.000 1.236 146 K CA -0.404 55.918 56.287 0.059 0.000 1.024 146 K CB 0.530 33.053 32.500 0.038 0.000 1.344 146 K HN 0.520 nan 8.250 nan 0.000 0.558 147 K N 1.366 121.863 120.400 0.163 0.000 2.202 147 K HA 0.179 4.499 4.320 -0.001 0.000 0.264 147 K C -0.219 176.568 176.600 0.311 0.000 1.010 147 K CA -0.378 56.034 56.287 0.209 0.000 0.940 147 K CB 0.770 33.423 32.500 0.255 0.000 0.983 147 K HN 0.283 nan 8.250 nan 0.000 0.475 148 E N 2.451 122.730 120.200 0.132 0.000 2.134 148 E HA 0.228 4.578 4.350 -0.001 0.000 0.278 148 E C -0.832 175.837 176.600 0.115 0.000 0.959 148 E CA -0.296 56.192 56.400 0.146 0.000 0.783 148 E CB 0.713 30.422 29.700 0.014 0.000 1.095 148 E HN 0.234 nan 8.360 nan 0.000 0.399 149 F N 1.054 120.981 119.950 -0.039 0.000 2.522 149 F HA 0.398 4.924 4.527 -0.001 0.000 0.324 149 F C 0.737 176.513 175.800 -0.040 0.000 1.077 149 F CA -1.057 56.923 58.000 -0.035 0.000 0.944 149 F CB 1.425 40.406 39.000 -0.031 0.000 1.175 149 F HN 0.183 nan 8.300 nan 0.000 0.468 150 R N 2.035 122.605 120.500 0.116 0.000 2.246 150 R HA 0.560 4.900 4.340 -0.001 0.000 0.332 150 R C -1.482 174.860 176.300 0.071 0.000 0.974 150 R CA -0.514 55.623 56.100 0.061 0.000 0.837 150 R CB 0.921 31.231 30.300 0.017 0.000 1.145 150 R HN 0.555 nan 8.270 nan 0.000 0.467 151 V N 5.980 125.927 119.914 0.056 0.000 2.475 151 V HA -0.028 4.092 4.120 -0.001 0.000 0.292 151 V C 0.207 176.314 176.094 0.022 0.000 1.003 151 V CA 0.208 62.530 62.300 0.037 0.000 1.120 151 V CB 0.731 32.572 31.823 0.030 0.000 0.937 151 V HN 0.514 nan 8.190 nan 0.000 0.476 152 V N 3.770 123.690 119.914 0.010 0.000 2.239 152 V HA 0.842 4.961 4.120 -0.001 0.000 0.267 152 V C 0.440 176.517 176.094 -0.028 0.000 1.056 152 V CA -0.223 62.078 62.300 0.002 0.000 0.830 152 V CB -0.472 31.356 31.823 0.008 0.000 1.090 152 V HN 1.562 nan 8.190 nan 0.000 0.459 153 A N 3.747 126.546 122.820 -0.036 0.000 5.865 153 A HA 0.046 4.366 4.320 -0.001 0.000 0.441 153 A C -0.721 176.722 177.584 -0.235 0.000 1.559 153 A CA 0.728 52.706 52.037 -0.098 0.000 0.547 153 A CB -1.086 17.880 19.000 -0.057 0.000 2.441 153 A HN 1.406 nan 8.150 nan 0.000 0.448 154 I N 0.176 120.525 120.570 -0.367 0.000 2.735 154 I HA 0.434 4.603 4.170 -0.001 0.000 0.287 154 I C -1.243 174.791 176.117 -0.140 0.000 1.452 154 I CA -0.323 60.849 61.300 -0.213 0.000 1.061 154 I CB 2.454 40.425 38.000 -0.048 0.000 1.383 154 I HN 0.697 nan 8.210 nan 0.000 0.425 155 H N 4.649 123.728 119.070 0.015 0.000 2.854 155 H HA 0.803 5.359 4.556 0.000 0.000 0.275 155 H C 0.186 175.520 175.328 0.009 0.000 1.198 155 H CA -0.772 55.283 56.048 0.011 0.000 1.489 155 H CB 1.545 31.314 29.762 0.011 0.000 1.519 155 H HN 0.938 nan 8.280 nan 0.000 0.503 156 G N 0.000 108.881 108.800 0.135 0.000 5.446 156 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 156 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 156 G CA 0.000 45.144 45.100 0.073 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925