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 1z0i_1_A DATA FIRST_RESID 17 DATA SEQUENCE AYSFKVVLLG EGCVGKTSLV LRYCENKFND KHITTLQASF LTKKLNIGGK DATA SEQUENCE RVNLAIWDTA XXXXXXXXXP IYYRDSNGAI LVYDITDEDS FQKVKNWVKE DATA SEQUENCE LRKMLGNEIC LCIVGNKIDL EKERHVSIQE AESYAESVGA KHYHTSAKQN DATA SEQUENCE KGIEELFLDL CKRMIET 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.405 177.584 -0.298 0.000 1.274 17 A CA 0.000 51.912 52.037 -0.209 0.000 0.836 17 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 18 Y N 0.974 121.167 120.300 -0.178 0.000 2.377 18 Y HA 0.445 4.997 4.550 0.004 0.000 0.330 18 Y C 1.138 176.724 175.900 -0.525 0.000 1.108 18 Y CA 0.824 58.669 58.100 -0.425 0.000 1.308 18 Y CB 1.373 39.542 38.460 -0.486 0.000 1.216 18 Y HN 0.523 nan 8.280 nan 0.000 0.518 19 S N 4.746 120.154 115.700 -0.486 0.000 2.566 19 S HA 0.532 5.004 4.470 0.004 0.000 0.324 19 S C -1.075 173.266 174.600 -0.432 0.000 1.081 19 S CA -0.677 57.312 58.200 -0.352 0.000 1.105 19 S CB -0.082 63.012 63.200 -0.176 0.000 0.981 19 S HN 0.454 nan 8.310 nan 0.000 0.464 20 F N 2.311 122.295 119.950 0.058 0.000 2.508 20 F HA 0.531 5.060 4.527 0.004 0.000 0.325 20 F C 0.332 176.130 175.800 -0.004 0.000 1.090 20 F CA -1.069 56.946 58.000 0.025 0.000 0.945 20 F CB 1.511 40.529 39.000 0.030 0.000 1.156 20 F HN 0.237 nan 8.300 nan 0.000 0.463 21 K N 2.398 122.896 120.400 0.162 0.000 2.244 21 K HA 0.731 5.053 4.320 0.004 0.000 0.260 21 K C -1.821 174.759 176.600 -0.034 0.000 0.951 21 K CA -0.511 55.776 56.287 -0.001 0.000 0.826 21 K CB 1.650 34.032 32.500 -0.197 0.000 1.108 21 K HN 0.528 nan 8.250 nan 0.000 0.433 22 V N 5.013 124.927 119.914 0.001 0.000 2.588 22 V HA 0.352 4.475 4.120 0.004 0.000 0.304 22 V C -0.612 175.465 176.094 -0.029 0.000 1.042 22 V CA -0.930 61.365 62.300 -0.009 0.000 0.877 22 V CB 1.690 33.561 31.823 0.081 0.000 0.996 22 V HN 0.649 nan 8.190 nan 0.000 0.425 23 V N 3.301 123.137 119.914 -0.129 0.000 2.547 23 V HA 0.761 4.884 4.120 0.004 0.000 0.299 23 V C -0.708 175.364 176.094 -0.036 0.000 1.040 23 V CA -0.879 61.324 62.300 -0.162 0.000 0.913 23 V CB 1.673 33.249 31.823 -0.412 0.000 0.992 23 V HN 0.570 nan 8.190 nan 0.000 0.449 24 L N 4.937 126.200 121.223 0.066 0.000 2.295 24 L HA 0.726 5.068 4.340 0.004 0.000 0.285 24 L C -0.232 176.601 176.870 -0.061 0.000 1.035 24 L CA 0.191 55.040 54.840 0.015 0.000 0.806 24 L CB 1.327 43.423 42.059 0.061 0.000 1.214 24 L HN 0.666 nan 8.230 nan 0.000 0.426 25 L N 2.271 123.347 121.223 -0.246 0.000 2.359 25 L HA 1.017 5.360 4.340 0.004 0.000 0.256 25 L C 0.034 176.415 176.870 -0.815 0.000 1.026 25 L CA -0.777 53.684 54.840 -0.631 0.000 0.828 25 L CB 2.248 43.991 42.059 -0.527 0.000 1.406 25 L HN 0.680 nan 8.230 nan 0.000 0.413 26 G N 0.164 108.032 108.800 -1.553 0.000 2.347 26 G HA2 0.057 4.020 3.960 0.004 0.000 0.477 26 G HA3 0.057 4.020 3.960 0.004 0.000 0.477 26 G C -1.569 173.187 174.900 -0.241 0.000 1.349 26 G CA -0.960 43.613 45.100 -0.879 0.000 1.000 26 G HN 0.364 nan 8.290 nan 0.000 0.605 27 E N -0.294 120.013 120.200 0.178 0.000 2.408 27 E HA 0.450 4.803 4.350 0.004 0.000 0.259 27 E C 1.242 177.925 176.600 0.138 0.000 1.110 27 E CA 0.459 57.021 56.400 0.271 0.000 0.929 27 E CB 0.484 30.339 29.700 0.258 0.000 0.971 27 E HN 1.069 nan 8.360 nan 0.000 0.438 28 G N -0.318 108.566 108.800 0.139 0.000 2.491 28 G HA2 0.166 4.128 3.960 0.004 0.000 0.238 28 G HA3 0.166 4.128 3.960 0.004 0.000 0.238 28 G C 0.406 175.355 174.900 0.082 0.000 1.277 28 G CA 0.102 45.257 45.100 0.091 0.000 0.851 28 G HN 0.701 nan 8.290 nan 0.000 0.573 29 C N -0.415 118.924 119.300 0.065 0.000 5.102 29 C HA -0.248 4.215 4.460 0.004 0.000 0.236 29 C C 2.440 177.472 174.990 0.070 0.000 1.316 29 C CA 0.676 59.733 59.018 0.064 0.000 1.394 29 C CB -2.478 25.302 27.740 0.067 0.000 1.902 29 C HN 1.340 nan 8.230 nan 0.000 0.644 30 V N -0.649 119.307 119.914 0.069 0.000 3.041 30 V HA 0.497 4.620 4.120 0.004 0.000 0.260 30 V C 1.659 177.779 176.094 0.044 0.000 1.105 30 V CA 2.471 64.810 62.300 0.066 0.000 1.125 30 V CB -0.156 31.710 31.823 0.072 0.000 0.730 30 V HN 2.171 nan 8.190 nan 0.000 0.479 31 G N -0.048 108.780 108.800 0.046 0.000 2.148 31 G HA2 -0.195 3.768 3.960 0.004 0.000 0.157 31 G HA3 -0.195 3.768 3.960 0.004 0.000 0.157 31 G C 0.577 175.505 174.900 0.047 0.000 1.012 31 G CA 0.248 45.384 45.100 0.059 0.000 0.677 31 G HN 0.465 nan 8.290 nan 0.000 0.506 32 K N -0.074 120.340 120.400 0.023 0.000 2.009 32 K HA -0.103 4.219 4.320 0.004 0.000 0.210 32 K C 2.484 179.118 176.600 0.057 0.000 1.049 32 K CA 2.009 58.307 56.287 0.020 0.000 0.929 32 K CB -0.353 32.141 32.500 -0.011 0.000 0.714 32 K HN 0.336 nan 8.250 nan 0.000 0.440 33 T N 0.904 115.491 114.554 0.055 0.000 2.867 33 T HA -0.070 4.282 4.350 0.004 0.000 0.268 33 T C 2.100 176.846 174.700 0.076 0.000 1.057 33 T CA 1.341 63.477 62.100 0.061 0.000 1.136 33 T CB -0.125 68.768 68.868 0.041 0.000 0.874 33 T HN 0.146 nan 8.240 nan 0.000 0.466 34 S N 1.541 117.295 115.700 0.090 0.000 2.382 34 S HA 0.056 4.529 4.470 0.004 0.000 0.228 34 S C 2.014 176.713 174.600 0.165 0.000 1.027 34 S CA 0.737 59.024 58.200 0.145 0.000 0.991 34 S CB -0.450 62.887 63.200 0.228 0.000 0.823 34 S HN 0.355 nan 8.310 nan 0.000 0.469 35 L N 0.835 122.142 121.223 0.140 0.000 2.017 35 L HA -0.070 4.273 4.340 0.004 0.000 0.208 35 L C 2.569 179.555 176.870 0.194 0.000 1.073 35 L CA 1.161 56.097 54.840 0.161 0.000 0.745 35 L CB -0.597 41.541 42.059 0.131 0.000 0.894 35 L HN 0.275 nan 8.230 nan 0.000 0.432 36 V N 0.041 120.052 119.914 0.162 0.000 2.358 36 V HA -0.238 3.884 4.120 0.004 0.000 0.246 36 V C 2.308 178.457 176.094 0.091 0.000 1.047 36 V CA 1.484 63.864 62.300 0.133 0.000 1.035 36 V CB -0.009 31.888 31.823 0.123 0.000 0.658 36 V HN 0.312 nan 8.190 nan 0.000 0.452 37 L N -0.090 121.184 121.223 0.084 0.000 2.093 37 L HA -0.112 4.230 4.340 0.004 0.000 0.208 37 L C 2.760 179.672 176.870 0.071 0.000 1.085 37 L CA 1.847 56.722 54.840 0.059 0.000 0.755 37 L CB -0.548 41.541 42.059 0.050 0.000 0.904 37 L HN 0.320 nan 8.230 nan 0.000 0.435 38 R N -0.455 120.117 120.500 0.120 0.000 2.066 38 R HA -0.233 4.110 4.340 0.004 0.000 0.232 38 R C 2.284 178.642 176.300 0.097 0.000 1.131 38 R CA 1.691 57.865 56.100 0.123 0.000 0.955 38 R CB -0.903 29.488 30.300 0.152 0.000 0.851 38 R HN 0.278 nan 8.270 nan 0.000 0.432 39 Y N -0.410 119.865 120.300 -0.042 0.000 2.200 39 Y HA -0.171 4.382 4.550 0.004 0.000 0.290 39 Y C 1.975 177.782 175.900 -0.156 0.000 1.137 39 Y CA 1.608 59.622 58.100 -0.143 0.000 1.163 39 Y CB -0.410 37.813 38.460 -0.396 0.000 0.988 39 Y HN 0.164 nan 8.280 nan 0.000 0.518 40 C N -0.332 118.863 119.300 -0.176 0.000 2.512 40 C HA 0.085 4.547 4.460 0.004 0.000 0.276 40 C C 1.875 176.768 174.990 -0.162 0.000 1.368 40 C CA 0.829 59.705 59.018 -0.237 0.000 1.755 40 C CB -0.505 27.165 27.740 -0.118 0.000 2.008 40 C HN 0.575 nan 8.230 nan 0.000 0.511 41 E N -0.904 119.241 120.200 -0.092 0.000 2.639 41 E HA 0.079 4.431 4.350 0.004 0.000 0.225 41 E C -0.207 176.372 176.600 -0.035 0.000 0.921 41 E CA -0.137 56.227 56.400 -0.061 0.000 1.184 41 E CB 0.188 29.866 29.700 -0.037 0.000 1.160 41 E HN 0.244 nan 8.360 nan 0.000 0.547 42 N N 2.099 120.787 118.700 -0.021 0.000 2.738 42 N HA -0.150 4.592 4.740 0.004 0.000 0.249 42 N C -1.241 174.294 175.510 0.042 0.000 1.047 42 N CA 1.009 54.066 53.050 0.011 0.000 0.707 42 N CB -0.644 37.837 38.487 -0.009 0.000 0.937 42 N HN 0.180 nan 8.380 nan 0.000 0.545 43 K N 0.176 120.614 120.400 0.064 0.000 2.316 43 K HA 0.583 4.905 4.320 0.004 0.000 0.251 43 K C -0.787 175.913 176.600 0.166 0.000 0.934 43 K CA -0.593 55.743 56.287 0.083 0.000 0.802 43 K CB 1.819 34.343 32.500 0.040 0.000 1.171 43 K HN 0.125 nan 8.250 nan 0.000 0.426 44 F N 1.953 121.899 119.950 -0.007 0.000 2.604 44 F HA 0.354 4.883 4.527 0.003 0.000 0.316 44 F C -1.718 174.061 175.800 -0.036 0.000 1.136 44 F CA -0.535 57.456 58.000 -0.014 0.000 0.989 44 F CB 1.788 40.783 39.000 -0.008 0.000 1.258 44 F HN 0.591 nan 8.300 nan 0.000 0.451 45 N N 3.458 121.569 118.700 -0.983 0.000 2.336 45 N HA 0.301 5.043 4.740 0.004 0.000 0.290 45 N C -1.659 173.246 175.510 -1.008 0.000 1.058 45 N CA -0.447 52.119 53.050 -0.806 0.000 0.865 45 N CB 1.770 39.943 38.487 -0.523 0.000 1.581 45 N HN 0.620 nan 8.380 nan 0.000 0.480 46 D N 2.294 122.306 120.400 -0.646 0.000 2.670 46 D HA 0.284 4.926 4.640 0.004 0.000 0.255 46 D C 0.560 176.713 176.300 -0.245 0.000 1.286 46 D CA 0.222 53.997 54.000 -0.376 0.000 0.830 46 D CB 0.326 41.066 40.800 -0.099 0.000 1.065 46 D HN 0.575 nan 8.370 nan 0.000 0.486 47 K N -0.248 119.938 120.400 -0.356 0.000 2.391 47 K HA 0.183 4.506 4.320 0.004 0.000 0.197 47 K C 0.751 177.267 176.600 -0.140 0.000 1.087 47 K CA 0.734 56.889 56.287 -0.220 0.000 1.012 47 K CB -0.295 32.102 32.500 -0.171 0.000 0.925 47 K HN 0.600 nan 8.250 nan 0.000 0.547 48 H N -2.965 116.061 119.070 -0.074 0.000 2.918 48 H HA 0.459 5.017 4.556 0.003 0.000 0.303 48 H C -1.204 174.086 175.328 -0.064 0.000 1.380 48 H CA -1.127 54.888 56.048 -0.056 0.000 1.134 48 H CB 0.601 30.334 29.762 -0.049 0.000 1.842 48 H HN -0.043 nan 8.280 nan 0.000 0.533 49 I N 2.217 122.899 120.570 0.188 0.000 2.618 49 I HA 0.043 4.215 4.170 0.004 0.000 0.284 49 I C 0.233 176.447 176.117 0.162 0.000 1.146 49 I CA 0.495 61.857 61.300 0.105 0.000 1.425 49 I CB 0.820 38.854 38.000 0.058 0.000 1.383 49 I HN 0.439 nan 8.210 nan 0.000 0.562 50 T N 4.319 118.912 114.554 0.065 0.000 2.837 50 T HA 0.482 4.834 4.350 0.004 0.000 0.285 50 T C -0.087 174.630 174.700 0.028 0.000 0.984 50 T CA -0.642 61.487 62.100 0.049 0.000 1.049 50 T CB 1.231 70.092 68.868 -0.012 0.000 0.947 50 T HN 0.556 nan 8.240 nan 0.000 0.472 51 T N 2.906 117.472 114.554 0.020 0.000 2.916 51 T HA 0.413 4.765 4.350 0.004 0.000 0.298 51 T C -0.468 174.230 174.700 -0.004 0.000 1.031 51 T CA -0.746 61.358 62.100 0.007 0.000 0.993 51 T CB 1.568 70.435 68.868 -0.001 0.000 1.045 51 T HN 0.400 nan 8.240 nan 0.000 0.454 52 L N 3.119 124.339 121.223 -0.004 0.000 2.490 52 L HA 0.399 4.741 4.340 0.004 0.000 0.274 52 L C 1.231 178.072 176.870 -0.047 0.000 1.201 52 L CA 0.958 55.785 54.840 -0.021 0.000 0.869 52 L CB 0.258 42.309 42.059 -0.014 0.000 1.123 52 L HN 0.936 nan 8.230 nan 0.000 0.484 53 Q N 4.120 123.881 119.800 -0.065 0.000 2.244 53 Q HA 0.678 5.020 4.340 0.004 0.000 0.239 53 Q C 0.068 175.994 176.000 -0.124 0.000 0.890 53 Q CA 0.371 56.126 55.803 -0.080 0.000 0.964 53 Q CB -0.190 28.506 28.738 -0.070 0.000 1.076 53 Q HN 0.968 nan 8.270 nan 0.000 0.447 54 A N -1.653 121.075 122.820 -0.153 0.000 2.567 54 A HA 0.634 4.956 4.320 0.004 0.000 0.291 54 A C 0.753 178.177 177.584 -0.266 0.000 1.048 54 A CA 0.239 52.122 52.037 -0.256 0.000 0.661 54 A CB 0.237 19.027 19.000 -0.350 0.000 1.288 54 A HN 0.250 nan 8.150 nan 0.000 0.424 55 S N -0.610 114.860 115.700 -0.384 0.000 2.383 55 S HA 0.196 4.668 4.470 0.004 0.000 0.227 55 S C 0.250 174.561 174.600 -0.480 0.000 1.026 55 S CA 2.190 60.166 58.200 -0.374 0.000 0.981 55 S CB -0.591 62.355 63.200 -0.423 0.000 0.818 55 S HN 1.197 nan 8.310 nan 0.000 0.472 56 F N -1.178 118.420 119.950 -0.586 0.000 2.668 56 F HA 0.721 5.250 4.527 0.003 0.000 0.309 56 F C -1.549 174.085 175.800 -0.277 0.000 1.117 56 F CA -1.637 56.025 58.000 -0.563 0.000 0.951 56 F CB 0.869 39.217 39.000 -1.086 0.000 1.323 56 F HN -0.266 nan 8.300 nan 0.000 0.451 57 L N 1.587 122.862 121.223 0.087 0.000 2.342 57 L HA 0.735 5.077 4.340 0.004 0.000 0.271 57 L C -0.346 176.645 176.870 0.201 0.000 1.008 57 L CA -1.069 53.812 54.840 0.067 0.000 0.818 57 L CB 2.604 44.660 42.059 -0.005 0.000 1.296 57 L HN 0.901 nan 8.230 nan 0.000 0.427 58 T N -0.875 113.769 114.554 0.150 0.000 2.795 58 T HA 0.569 4.921 4.350 0.004 0.000 0.282 58 T C -0.473 174.255 174.700 0.047 0.000 0.980 58 T CA -0.825 61.357 62.100 0.136 0.000 1.012 58 T CB 2.009 70.962 68.868 0.142 0.000 0.936 58 T HN 0.393 nan 8.240 nan 0.000 0.457 59 K N 1.005 121.435 120.400 0.049 0.000 2.397 59 K HA 0.657 4.980 4.320 0.004 0.000 0.253 59 K C -0.556 176.065 176.600 0.035 0.000 0.932 59 K CA -0.478 55.805 56.287 -0.007 0.000 0.795 59 K CB 1.357 33.828 32.500 -0.048 0.000 1.159 59 K HN 0.849 nan 8.250 nan 0.000 0.424 60 K N 2.970 123.376 120.400 0.009 0.000 2.138 60 K HA 0.719 5.041 4.320 0.004 0.000 0.263 60 K C -1.012 175.612 176.600 0.039 0.000 0.965 60 K CA -0.436 55.870 56.287 0.032 0.000 0.868 60 K CB 0.669 33.179 32.500 0.017 0.000 1.083 60 K HN 0.466 nan 8.250 nan 0.000 0.443 61 L N 1.173 122.440 121.223 0.073 0.000 2.350 61 L HA 0.556 4.898 4.340 0.004 0.000 0.260 61 L C -0.530 176.389 176.870 0.082 0.000 1.015 61 L CA -0.947 53.944 54.840 0.085 0.000 0.821 61 L CB 2.742 44.879 42.059 0.129 0.000 1.370 61 L HN 0.760 nan 8.230 nan 0.000 0.416 62 N N 2.277 121.022 118.700 0.075 0.000 2.448 62 N HA 0.566 5.308 4.740 0.004 0.000 0.279 62 N C -1.359 174.197 175.510 0.076 0.000 1.025 62 N CA -0.187 52.908 53.050 0.074 0.000 0.898 62 N CB 2.353 40.872 38.487 0.053 0.000 1.303 62 N HN 0.418 nan 8.380 nan 0.000 0.495 63 I N 0.466 121.088 120.570 0.088 0.000 2.420 63 I HA 0.277 4.450 4.170 0.004 0.000 0.282 63 I C 0.840 177.000 176.117 0.071 0.000 1.019 63 I CA -0.670 60.675 61.300 0.075 0.000 1.130 63 I CB 1.429 39.472 38.000 0.071 0.000 1.262 63 I HN 0.654 nan 8.210 nan 0.000 0.454 64 G N 4.536 113.371 108.800 0.057 0.000 2.386 64 G HA2 -0.045 3.918 3.960 0.004 0.000 0.295 64 G HA3 -0.045 3.918 3.960 0.004 0.000 0.295 64 G C 0.916 175.852 174.900 0.060 0.000 0.979 64 G CA 0.674 45.806 45.100 0.052 0.000 1.193 64 G HN 1.369 nan 8.290 nan 0.000 0.508 65 G N -0.812 108.022 108.800 0.057 0.000 4.677 65 G HA2 0.243 4.205 3.960 0.004 0.000 0.215 65 G HA3 0.243 4.205 3.960 0.004 0.000 0.215 65 G C 1.102 176.044 174.900 0.070 0.000 1.506 65 G CA 1.402 46.535 45.100 0.056 0.000 1.016 65 G HN 2.191 nan 8.290 nan 0.000 0.653 66 K N 1.306 121.767 120.400 0.102 0.000 2.436 66 K HA 0.751 5.073 4.320 0.004 0.000 0.275 66 K C 0.536 177.221 176.600 0.141 0.000 0.999 66 K CA 1.652 58.021 56.287 0.137 0.000 0.980 66 K CB -0.397 32.255 32.500 0.254 0.000 0.919 66 K HN 1.966 nan 8.250 nan 0.000 0.484 67 R N 0.292 120.861 120.500 0.115 0.000 2.459 67 R HA 0.661 5.003 4.340 0.004 0.000 0.281 67 R C -0.391 176.001 176.300 0.154 0.000 1.050 67 R CA -0.093 56.068 56.100 0.101 0.000 1.055 67 R CB 0.730 31.059 30.300 0.048 0.000 1.045 67 R HN 0.828 nan 8.270 nan 0.000 0.495 68 V N 3.365 123.362 119.914 0.137 0.000 2.525 68 V HA 0.320 4.442 4.120 0.004 0.000 0.299 68 V C -0.977 175.179 176.094 0.104 0.000 1.034 68 V CA -1.277 61.117 62.300 0.157 0.000 0.863 68 V CB 1.983 33.943 31.823 0.229 0.000 0.999 68 V HN 0.946 nan 8.190 nan 0.000 0.423 69 N N 4.216 122.947 118.700 0.052 0.000 2.420 69 N HA 0.444 5.187 4.740 0.004 0.000 0.249 69 N C -0.904 174.659 175.510 0.088 0.000 1.033 69 N CA -0.336 52.743 53.050 0.049 0.000 0.944 69 N CB 2.154 40.644 38.487 0.006 0.000 1.113 69 N HN 0.489 nan 8.380 nan 0.000 0.502 70 L N 2.225 123.525 121.223 0.128 0.000 2.287 70 L HA 0.583 4.925 4.340 0.004 0.000 0.287 70 L C -0.464 176.495 176.870 0.150 0.000 1.022 70 L CA -0.707 54.240 54.840 0.177 0.000 0.814 70 L CB 1.227 43.418 42.059 0.219 0.000 1.217 70 L HN 0.528 nan 8.230 nan 0.000 0.420 71 A N 6.800 129.707 122.820 0.146 0.000 2.256 71 A HA 0.701 5.023 4.320 0.004 0.000 0.317 71 A C -0.658 177.098 177.584 0.287 0.000 1.318 71 A CA -0.369 51.750 52.037 0.136 0.000 0.894 71 A CB -0.051 18.904 19.000 -0.074 0.000 1.165 71 A HN 0.658 nan 8.150 nan 0.000 0.525 72 I N 2.294 123.037 120.570 0.288 0.000 2.330 72 I HA 0.312 4.485 4.170 0.004 0.000 0.289 72 I C -0.855 175.456 176.117 0.323 0.000 1.001 72 I CA -0.274 61.212 61.300 0.310 0.000 1.193 72 I CB 1.006 39.138 38.000 0.219 0.000 1.345 72 I HN 0.645 nan 8.210 nan 0.000 0.461 73 W N 4.964 126.302 121.300 0.064 0.000 2.496 73 W HA 0.505 5.167 4.660 0.003 0.000 0.327 73 W C -0.146 176.453 176.519 0.133 0.000 1.086 73 W CA -0.180 57.205 57.345 0.066 0.000 1.222 73 W CB 1.111 30.442 29.460 -0.215 0.000 1.304 73 W HN 0.325 nan 8.180 nan 0.000 0.547 74 D N 0.321 120.958 120.400 0.394 0.000 2.661 74 D HA 0.495 5.137 4.640 0.004 0.000 0.228 74 D C -1.398 175.102 176.300 0.332 0.000 1.183 74 D CA -0.414 53.782 54.000 0.327 0.000 0.844 74 D CB 2.220 43.117 40.800 0.162 0.000 1.555 74 D HN 0.135 nan 8.370 nan 0.000 0.453 75 T N 0.987 115.632 114.554 0.151 0.000 2.886 75 T HA 0.739 5.091 4.350 0.004 0.000 0.292 75 T C -0.444 174.248 174.700 -0.013 0.000 1.012 75 T CA -0.252 61.843 62.100 -0.009 0.000 0.982 75 T CB 0.998 69.671 68.868 -0.325 0.000 1.018 75 T HN 0.508 nan 8.240 nan 0.000 0.451 87 I N -0.334 120.343 120.570 0.178 0.000 2.185 87 I HA -0.319 3.853 4.170 0.004 0.000 0.246 87 I C 2.220 178.420 176.117 0.137 0.000 1.088 87 I CA 1.609 63.008 61.300 0.163 0.000 1.347 87 I CB 0.071 38.195 38.000 0.206 0.000 1.041 87 I HN 0.114 nan 8.210 nan 0.000 0.415 88 Y N 0.228 120.573 120.300 0.076 0.000 2.109 88 Y HA -0.302 4.251 4.550 0.004 0.000 0.285 88 Y C 2.197 177.929 175.900 -0.280 0.000 1.131 88 Y CA 1.916 59.987 58.100 -0.048 0.000 1.121 88 Y CB -0.687 37.775 38.460 0.002 0.000 0.987 88 Y HN 0.160 nan 8.280 nan 0.000 0.495 89 Y N 0.343 120.645 120.300 0.004 0.000 2.224 89 Y HA -0.131 4.421 4.550 0.003 0.000 0.289 89 Y C 1.428 177.198 175.900 -0.218 0.000 1.146 89 Y CA 1.347 59.385 58.100 -0.102 0.000 1.182 89 Y CB -0.540 37.941 38.460 0.033 0.000 0.983 89 Y HN -0.111 nan 8.280 nan 0.000 0.524 90 R N 2.153 122.632 120.500 -0.036 0.000 2.481 90 R HA -0.176 4.166 4.340 0.004 0.000 0.291 90 R C -0.327 175.858 176.300 -0.193 0.000 0.934 90 R CA 1.017 57.067 56.100 -0.084 0.000 1.116 90 R CB -0.268 29.997 30.300 -0.058 0.000 0.895 90 R HN 0.476 nan 8.270 nan 0.000 0.410 91 D N 1.283 121.613 120.400 -0.117 0.000 3.068 91 D HA -0.147 4.496 4.640 0.004 0.000 0.218 91 D C -0.868 175.346 176.300 -0.142 0.000 1.145 91 D CA 1.249 55.182 54.000 -0.113 0.000 0.896 91 D CB -1.159 39.574 40.800 -0.112 0.000 1.105 91 D HN 0.472 nan 8.370 nan 0.000 0.423 92 S N 0.342 115.946 115.700 -0.161 0.000 2.565 92 S HA 0.243 4.715 4.470 0.004 0.000 0.276 92 S C 1.459 176.020 174.600 -0.065 0.000 1.326 92 S CA -0.488 57.614 58.200 -0.164 0.000 1.045 92 S CB 1.298 64.385 63.200 -0.189 0.000 0.918 92 S HN 0.168 nan 8.310 nan 0.000 0.505 93 N N 1.154 119.831 118.700 -0.039 0.000 2.482 93 N HA 0.141 4.883 4.740 0.004 0.000 0.179 93 N C 0.733 176.192 175.510 -0.085 0.000 1.039 93 N CA 0.254 53.294 53.050 -0.016 0.000 0.884 93 N CB 0.335 38.874 38.487 0.088 0.000 1.113 93 N HN 0.646 nan 8.380 nan 0.000 0.440 94 G N -0.393 108.347 108.800 -0.099 0.000 2.630 94 G HA2 0.733 4.695 3.960 0.004 0.000 0.296 94 G HA3 0.733 4.695 3.960 0.004 0.000 0.296 94 G C -1.667 173.177 174.900 -0.094 0.000 1.285 94 G CA -0.375 44.655 45.100 -0.116 0.000 0.958 94 G HN 0.203 nan 8.290 nan 0.000 0.479 95 A N 0.070 122.836 122.820 -0.091 0.000 2.455 95 A HA 0.729 5.051 4.320 0.004 0.000 0.300 95 A C -1.059 176.460 177.584 -0.108 0.000 1.040 95 A CA -0.514 51.477 52.037 -0.077 0.000 0.697 95 A CB 1.183 20.172 19.000 -0.018 0.000 1.265 95 A HN 0.628 nan 8.150 nan 0.000 0.407 96 I N 2.940 123.434 120.570 -0.126 0.000 2.390 96 I HA 0.273 4.446 4.170 0.004 0.000 0.283 96 I C -0.923 175.111 176.117 -0.139 0.000 1.016 96 I CA -0.597 60.598 61.300 -0.176 0.000 1.151 96 I CB 1.496 39.342 38.000 -0.256 0.000 1.293 96 I HN 0.532 nan 8.210 nan 0.000 0.458 97 L N 9.157 130.319 121.223 -0.101 0.000 2.276 97 L HA 0.529 4.872 4.340 0.004 0.000 0.286 97 L C -0.589 176.251 176.870 -0.049 0.000 1.024 97 L CA -0.268 54.514 54.840 -0.096 0.000 0.826 97 L CB 1.219 43.269 42.059 -0.016 0.000 1.211 97 L HN 0.240 nan 8.230 nan 0.000 0.422 98 V N 6.303 126.158 119.914 -0.097 0.000 2.532 98 V HA 0.513 4.635 4.120 0.004 0.000 0.295 98 V C -0.283 175.839 176.094 0.048 0.000 1.041 98 V CA -0.509 61.741 62.300 -0.084 0.000 0.926 98 V CB 1.061 32.813 31.823 -0.118 0.000 0.992 98 V HN 0.768 nan 8.190 nan 0.000 0.457 99 Y N 0.773 121.120 120.300 0.078 0.000 2.693 99 Y HA 0.838 5.390 4.550 0.003 0.000 0.331 99 Y C -0.779 175.198 175.900 0.127 0.000 1.092 99 Y CA -1.713 56.469 58.100 0.137 0.000 1.131 99 Y CB 1.272 39.886 38.460 0.255 0.000 1.318 99 Y HN 0.495 nan 8.280 nan 0.000 0.510 100 D N 0.995 121.594 120.400 0.331 0.000 2.344 100 D HA 0.196 4.839 4.640 0.004 0.000 0.239 100 D C 0.692 177.207 176.300 0.359 0.000 1.064 100 D CA -0.642 53.481 54.000 0.206 0.000 0.829 100 D CB 1.296 42.203 40.800 0.180 0.000 1.129 100 D HN 0.736 nan 8.370 nan 0.000 0.506 101 I N 1.788 122.504 120.570 0.243 0.000 2.530 101 I HA -0.134 4.038 4.170 0.004 0.000 0.257 101 I C 1.604 177.856 176.117 0.224 0.000 1.179 101 I CA 1.819 63.296 61.300 0.295 0.000 1.440 101 I CB -0.737 37.371 38.000 0.181 0.000 1.087 101 I HN 0.391 nan 8.210 nan 0.000 0.440 102 T N -2.913 111.768 114.554 0.212 0.000 3.129 102 T HA 0.069 4.421 4.350 0.004 0.000 0.251 102 T C 0.528 175.441 174.700 0.355 0.000 1.117 102 T CA 0.091 62.356 62.100 0.275 0.000 1.034 102 T CB -0.414 68.582 68.868 0.213 0.000 0.968 102 T HN 0.483 nan 8.240 nan 0.000 0.526 103 D N 0.679 121.242 120.400 0.271 0.000 2.476 103 D HA 0.232 4.875 4.640 0.004 0.000 0.251 103 D C 0.570 177.001 176.300 0.218 0.000 1.291 103 D CA -0.303 53.817 54.000 0.200 0.000 0.939 103 D CB 2.103 43.003 40.800 0.166 0.000 1.221 103 D HN 0.078 nan 8.370 nan 0.000 0.567 104 E N 2.572 122.874 120.200 0.170 0.000 2.150 104 E HA -0.133 4.219 4.350 0.004 0.000 0.193 104 E C 0.849 177.549 176.600 0.168 0.000 0.985 104 E CA 1.459 57.963 56.400 0.172 0.000 0.814 104 E CB 0.256 30.035 29.700 0.131 0.000 0.752 104 E HN 0.445 nan 8.360 nan 0.000 0.466 105 D N -0.212 120.260 120.400 0.120 0.000 2.144 105 D HA -0.157 4.486 4.640 0.004 0.000 0.199 105 D C 1.983 178.359 176.300 0.127 0.000 0.984 105 D CA 1.621 55.680 54.000 0.098 0.000 0.834 105 D CB -0.381 40.462 40.800 0.071 0.000 0.955 105 D HN 0.350 nan 8.370 nan 0.000 0.465 106 S N 0.479 116.287 115.700 0.179 0.000 2.382 106 S HA -0.194 4.278 4.470 0.004 0.000 0.228 106 S C 1.998 176.752 174.600 0.257 0.000 1.027 106 S CA 0.538 58.877 58.200 0.233 0.000 0.991 106 S CB -0.729 62.635 63.200 0.274 0.000 0.823 106 S HN 0.256 nan 8.310 nan 0.000 0.469 107 F N 3.183 123.160 119.950 0.045 0.000 2.128 107 F HA 0.075 4.604 4.527 0.002 0.000 0.295 107 F C 3.076 178.832 175.800 -0.073 0.000 1.100 107 F CA 1.815 59.701 58.000 -0.190 0.000 1.260 107 F CB -1.220 37.474 39.000 -0.509 0.000 1.009 107 F HN 0.379 nan 8.300 nan 0.000 0.476 108 Q N 0.928 120.615 119.800 -0.188 0.000 2.291 108 Q HA -0.129 4.213 4.340 0.004 0.000 0.206 108 Q C 1.940 177.836 176.000 -0.173 0.000 0.976 108 Q CA 1.739 57.400 55.803 -0.236 0.000 0.875 108 Q CB -1.022 27.691 28.738 -0.042 0.000 0.927 108 Q HN 0.466 nan 8.270 nan 0.000 0.450 109 K N -0.071 120.293 120.400 -0.061 0.000 2.418 109 K HA 0.105 4.427 4.320 0.004 0.000 0.195 109 K C 1.959 178.620 176.600 0.101 0.000 1.035 109 K CA 0.641 56.939 56.287 0.019 0.000 1.003 109 K CB 0.150 32.718 32.500 0.113 0.000 0.793 109 K HN 0.365 nan 8.250 nan 0.000 0.494 110 V N 2.393 122.320 119.914 0.022 0.000 2.380 110 V HA -0.318 3.804 4.120 0.004 0.000 0.251 110 V C 2.833 178.984 176.094 0.095 0.000 1.063 110 V CA 2.633 64.996 62.300 0.105 0.000 1.055 110 V CB -0.671 31.108 31.823 -0.075 0.000 0.657 110 V HN 0.456 nan 8.190 nan 0.000 0.455 111 K N -0.127 120.240 120.400 -0.054 0.000 2.211 111 K HA -0.191 4.131 4.320 0.004 0.000 0.203 111 K C 1.703 178.297 176.600 -0.011 0.000 1.050 111 K CA 1.666 57.929 56.287 -0.041 0.000 0.945 111 K CB -0.863 31.578 32.500 -0.097 0.000 0.732 111 K HN 0.659 nan 8.250 nan 0.000 0.451 112 N N -0.286 118.389 118.700 -0.042 0.000 2.142 112 N HA -0.095 4.647 4.740 0.004 0.000 0.186 112 N C 1.620 177.063 175.510 -0.112 0.000 1.023 112 N CA 1.483 54.453 53.050 -0.134 0.000 0.852 112 N CB -0.399 37.931 38.487 -0.262 0.000 0.998 112 N HN 0.740 nan 8.380 nan 0.000 0.424 113 W N 0.670 121.982 121.300 0.020 0.000 2.402 113 W HA 0.005 4.666 4.660 0.003 0.000 0.286 113 W C 2.081 178.637 176.519 0.063 0.000 1.221 113 W CA 0.215 57.598 57.345 0.062 0.000 1.257 113 W CB -0.481 29.024 29.460 0.075 0.000 1.120 113 W HN -0.167 nan 8.180 nan 0.000 0.551 114 V N 0.977 121.040 119.914 0.248 0.000 2.307 114 V HA -0.219 3.903 4.120 0.004 0.000 0.245 114 V C 2.205 178.353 176.094 0.089 0.000 1.045 114 V CA 2.448 64.837 62.300 0.149 0.000 1.024 114 V CB -1.480 30.398 31.823 0.093 0.000 0.651 114 V HN 0.232 nan 8.190 nan 0.000 0.449 115 K N 0.186 120.613 120.400 0.045 0.000 3.225 115 K HA 0.139 4.461 4.320 0.004 0.000 0.282 115 K C 1.141 177.729 176.600 -0.020 0.000 1.060 115 K CA 1.068 57.355 56.287 0.000 0.000 1.186 115 K CB -0.607 31.878 32.500 -0.024 0.000 1.214 115 K HN 0.740 nan 8.250 nan 0.000 0.428 116 E N -1.323 118.885 120.200 0.013 0.000 2.662 116 E HA 0.130 4.482 4.350 0.004 0.000 0.205 116 E C 1.395 177.972 176.600 -0.038 0.000 1.003 116 E CA -0.046 56.338 56.400 -0.027 0.000 1.685 116 E CB 0.131 29.833 29.700 0.003 0.000 2.386 116 E HN 0.275 nan 8.360 nan 0.000 1.092 117 L N 1.301 122.596 121.223 0.120 0.000 2.083 117 L HA -0.138 4.204 4.340 0.004 0.000 0.209 117 L C 2.896 179.787 176.870 0.034 0.000 1.083 117 L CA 2.102 57.033 54.840 0.152 0.000 0.752 117 L CB -0.374 41.822 42.059 0.229 0.000 0.899 117 L HN 0.235 nan 8.230 nan 0.000 0.433 118 R N 0.295 120.807 120.500 0.021 0.000 2.090 118 R HA -0.129 4.213 4.340 0.004 0.000 0.228 118 R C 2.313 178.591 176.300 -0.036 0.000 1.110 118 R CA 1.706 57.805 56.100 -0.002 0.000 0.973 118 R CB -1.482 28.821 30.300 0.004 0.000 0.869 118 R HN 0.530 nan 8.270 nan 0.000 0.440 119 K N 0.145 120.507 120.400 -0.064 0.000 2.057 119 K HA 0.142 4.464 4.320 0.004 0.000 0.206 119 K C 2.252 178.777 176.600 -0.124 0.000 1.050 119 K CA 1.682 57.916 56.287 -0.088 0.000 0.935 119 K CB -0.365 32.076 32.500 -0.098 0.000 0.715 119 K HN 0.396 nan 8.250 nan 0.000 0.439 120 M N -0.769 118.707 119.600 -0.207 0.000 2.236 120 M HA 0.266 4.748 4.480 0.004 0.000 0.266 120 M C -0.022 176.211 176.300 -0.113 0.000 1.070 120 M CA 0.790 55.931 55.300 -0.265 0.000 1.137 120 M CB -0.534 31.644 32.600 -0.703 0.000 1.378 120 M HN 0.224 nan 8.290 nan 0.000 0.426 121 L N -1.967 119.221 121.223 -0.057 0.000 2.341 121 L HA 0.652 4.994 4.340 0.004 0.000 0.254 121 L C 0.377 177.245 176.870 -0.004 0.000 1.040 121 L CA -0.747 54.090 54.840 -0.005 0.000 0.837 121 L CB 1.045 43.129 42.059 0.043 0.000 1.425 121 L HN 0.112 nan 8.230 nan 0.000 0.414 122 G N -1.025 107.776 108.800 0.001 0.000 2.403 122 G HA2 0.357 4.319 3.960 0.004 0.000 0.259 122 G HA3 0.357 4.319 3.960 0.004 0.000 0.259 122 G C 0.575 175.478 174.900 0.004 0.000 1.244 122 G CA 0.195 45.295 45.100 0.001 0.000 0.849 122 G HN 0.881 nan 8.290 nan 0.000 0.532 123 N N -0.013 118.689 118.700 0.003 0.000 2.680 123 N HA 0.181 4.923 4.740 0.004 0.000 0.197 123 N C 1.532 177.043 175.510 0.002 0.000 1.288 123 N CA 1.493 54.546 53.050 0.005 0.000 0.924 123 N CB -0.492 37.998 38.487 0.004 0.000 1.025 123 N HN 0.905 nan 8.380 nan 0.000 0.447 124 E N -0.125 120.075 120.200 0.001 0.000 2.489 124 E HA 0.336 4.688 4.350 0.004 0.000 0.193 124 E C 0.751 177.345 176.600 -0.011 0.000 1.057 124 E CA 0.396 56.794 56.400 -0.003 0.000 0.866 124 E CB -0.746 28.956 29.700 0.002 0.000 0.916 124 E HN 1.025 nan 8.360 nan 0.000 0.500 125 I N -2.368 118.197 120.570 -0.009 0.000 2.428 125 I HA 0.403 4.575 4.170 0.004 0.000 0.289 125 I C 0.022 176.120 176.117 -0.032 0.000 1.019 125 I CA -1.317 59.970 61.300 -0.022 0.000 1.351 125 I CB 1.368 39.362 38.000 -0.010 0.000 1.412 125 I HN -0.067 nan 8.210 nan 0.000 0.513 126 C N 7.416 126.677 119.300 -0.064 0.000 2.540 126 C HA 0.483 4.945 4.460 0.004 0.000 0.377 126 C C 0.216 175.171 174.990 -0.059 0.000 1.274 126 C CA -0.345 58.631 59.018 -0.071 0.000 1.718 126 C CB -0.950 26.715 27.740 -0.124 0.000 2.391 126 C HN 0.711 nan 8.230 nan 0.000 0.565 127 L N 4.981 126.190 121.223 -0.023 0.000 2.309 127 L HA 0.632 4.974 4.340 0.004 0.000 0.282 127 L C -0.408 176.472 176.870 0.017 0.000 1.036 127 L CA 0.098 54.935 54.840 -0.006 0.000 0.806 127 L CB 0.734 42.807 42.059 0.024 0.000 1.220 127 L HN 0.761 nan 8.230 nan 0.000 0.429 128 C N 5.633 124.927 119.300 -0.010 0.000 2.351 128 C HA 0.611 5.073 4.460 0.004 0.000 0.326 128 C C 0.111 175.127 174.990 0.043 0.000 1.272 128 C CA -1.001 58.041 59.018 0.040 0.000 1.650 128 C CB 0.432 28.058 27.740 -0.190 0.000 2.257 128 C HN 0.683 nan 8.230 nan 0.000 0.505 129 I N 2.882 123.526 120.570 0.124 0.000 2.378 129 I HA 0.526 4.699 4.170 0.004 0.000 0.291 129 I C -0.637 175.466 176.117 -0.023 0.000 0.992 129 I CA -0.260 61.120 61.300 0.135 0.000 1.154 129 I CB 1.409 39.577 38.000 0.280 0.000 1.315 129 I HN 0.313 nan 8.210 nan 0.000 0.448 130 V N 4.949 124.795 119.914 -0.114 0.000 2.443 130 V HA 0.466 4.588 4.120 0.004 0.000 0.293 130 V C 0.428 176.168 176.094 -0.589 0.000 1.021 130 V CA -0.665 61.426 62.300 -0.348 0.000 0.848 130 V CB 1.681 33.332 31.823 -0.287 0.000 0.998 130 V HN 0.889 nan 8.190 nan 0.000 0.424 131 G N 2.872 111.259 108.800 -0.688 0.000 2.391 131 G HA2 0.363 4.326 3.960 0.004 0.000 0.305 131 G HA3 0.363 4.326 3.960 0.004 0.000 0.305 131 G C -0.301 174.427 174.900 -0.287 0.000 1.072 131 G CA -0.204 44.443 45.100 -0.754 0.000 1.016 131 G HN 0.634 nan 8.290 nan 0.000 0.418 132 N N 1.267 119.784 118.700 -0.305 0.000 2.489 132 N HA 0.369 5.111 4.740 0.004 0.000 0.284 132 N C 0.433 175.916 175.510 -0.045 0.000 1.158 132 N CA -0.514 52.463 53.050 -0.120 0.000 0.965 132 N CB 0.572 39.000 38.487 -0.098 0.000 1.195 132 N HN 0.499 nan 8.380 nan 0.000 0.506 133 K N 0.784 121.170 120.400 -0.022 0.000 3.304 133 K HA -0.099 4.223 4.320 0.004 0.000 0.274 133 K C 0.585 177.176 176.600 -0.014 0.000 1.258 133 K CA 0.707 56.990 56.287 -0.007 0.000 0.811 133 K CB -2.075 30.442 32.500 0.030 0.000 1.453 133 K HN 0.661 nan 8.250 nan 0.000 0.527 134 I N -1.686 118.865 120.570 -0.032 0.000 3.291 134 I HA -0.118 4.054 4.170 0.004 0.000 0.279 134 I C 1.785 177.865 176.117 -0.061 0.000 1.294 134 I CA 1.061 62.327 61.300 -0.056 0.000 1.428 134 I CB -0.238 37.708 38.000 -0.090 0.000 1.070 134 I HN 0.151 nan 8.210 nan 0.000 0.478 135 D N 2.367 122.733 120.400 -0.056 0.000 2.309 135 D HA -0.188 4.454 4.640 0.004 0.000 0.212 135 D C 1.595 177.874 176.300 -0.036 0.000 0.968 135 D CA 0.995 54.963 54.000 -0.053 0.000 0.882 135 D CB -0.271 40.488 40.800 -0.068 0.000 0.918 135 D HN 0.504 nan 8.370 nan 0.000 0.503 136 L N 0.609 121.818 121.223 -0.024 0.000 2.783 136 L HA 0.127 4.469 4.340 0.004 0.000 0.236 136 L C 1.834 178.689 176.870 -0.025 0.000 1.225 136 L CA -0.326 54.508 54.840 -0.010 0.000 1.026 136 L CB 0.184 42.254 42.059 0.018 0.000 1.314 136 L HN -0.222 nan 8.230 nan 0.000 0.489 137 E N 1.550 121.723 120.200 -0.045 0.000 2.136 137 E HA -0.303 4.049 4.350 0.004 0.000 0.202 137 E C 2.355 178.912 176.600 -0.071 0.000 1.019 137 E CA 2.122 58.484 56.400 -0.064 0.000 0.819 137 E CB 0.134 29.790 29.700 -0.073 0.000 0.739 137 E HN 0.582 nan 8.360 nan 0.000 0.458 138 K N 1.103 121.471 120.400 -0.053 0.000 2.281 138 K HA -0.172 4.151 4.320 0.004 0.000 0.203 138 K C 1.532 178.088 176.600 -0.072 0.000 1.046 138 K CA 1.819 58.075 56.287 -0.052 0.000 0.938 138 K CB -0.491 31.992 32.500 -0.029 0.000 0.737 138 K HN 0.167 nan 8.250 nan 0.000 0.458 139 E N -0.501 119.654 120.200 -0.074 0.000 2.496 139 E HA 0.153 4.506 4.350 0.004 0.000 0.202 139 E C -0.003 176.431 176.600 -0.277 0.000 1.021 139 E CA -0.434 55.901 56.400 -0.109 0.000 1.015 139 E CB 0.497 30.216 29.700 0.033 0.000 1.102 139 E HN 0.494 nan 8.360 nan 0.000 0.452 140 R N 0.812 121.148 120.500 -0.274 0.000 2.623 140 R HA 0.022 4.364 4.340 0.004 0.000 0.271 140 R C -0.008 175.987 176.300 -0.509 0.000 1.043 140 R CA 0.562 56.517 56.100 -0.242 0.000 1.083 140 R CB 0.340 30.561 30.300 -0.132 0.000 0.974 140 R HN 0.285 nan 8.270 nan 0.000 0.436 141 H N 2.568 121.663 119.070 0.041 0.000 3.398 141 H HA 0.170 4.730 4.556 0.006 0.000 0.260 141 H C -0.550 174.786 175.328 0.013 0.000 1.189 141 H CA -0.027 56.040 56.048 0.032 0.000 1.145 141 H CB 0.946 30.736 29.762 0.046 0.000 1.599 141 H HN 0.198 nan 8.280 nan 0.000 0.615 142 V N 1.719 121.675 119.914 0.071 0.000 2.483 142 V HA 0.180 4.303 4.120 0.004 0.000 0.295 142 V C 0.680 176.706 176.094 -0.114 0.000 1.035 142 V CA -0.652 61.605 62.300 -0.071 0.000 0.896 142 V CB 2.038 33.780 31.823 -0.135 0.000 0.986 142 V HN 0.184 nan 8.190 nan 0.000 0.447 143 S N 3.759 119.345 115.700 -0.191 0.000 2.505 143 S HA 0.317 4.789 4.470 0.004 0.000 0.276 143 S C 1.179 175.657 174.600 -0.203 0.000 1.274 143 S CA -0.494 57.613 58.200 -0.156 0.000 1.053 143 S CB 0.153 63.277 63.200 -0.127 0.000 0.919 143 S HN 0.529 nan 8.310 nan 0.000 0.490 144 I N 4.406 124.914 120.570 -0.103 0.000 2.127 144 I HA -0.238 3.934 4.170 0.004 0.000 0.241 144 I C 2.760 178.783 176.117 -0.158 0.000 1.075 144 I CA 1.615 62.870 61.300 -0.075 0.000 1.334 144 I CB -0.467 37.550 38.000 0.028 0.000 1.040 144 I HN 0.806 nan 8.210 nan 0.000 0.405 145 Q N 1.348 121.081 119.800 -0.112 0.000 2.029 145 Q HA -0.344 3.998 4.340 0.004 0.000 0.209 145 Q C 2.132 178.057 176.000 -0.125 0.000 0.999 145 Q CA 2.624 58.367 55.803 -0.101 0.000 0.857 145 Q CB -0.280 28.419 28.738 -0.065 0.000 0.926 145 Q HN 0.547 nan 8.270 nan 0.000 0.415 146 E N -0.403 119.711 120.200 -0.142 0.000 2.058 146 E HA -0.248 4.105 4.350 0.004 0.000 0.194 146 E C 1.865 178.383 176.600 -0.137 0.000 0.997 146 E CA 1.372 57.702 56.400 -0.116 0.000 0.801 146 E CB -0.309 29.318 29.700 -0.121 0.000 0.746 146 E HN 0.500 nan 8.360 nan 0.000 0.450 147 A N 1.013 123.592 122.820 -0.402 0.000 1.877 147 A HA -0.229 4.093 4.320 0.004 0.000 0.216 147 A C 1.975 179.414 177.584 -0.242 0.000 1.186 147 A CA 1.784 53.585 52.037 -0.393 0.000 0.620 147 A CB -0.619 18.032 19.000 -0.582 0.000 0.822 147 A HN 0.400 nan 8.150 nan 0.000 0.443 148 E N -0.227 119.725 120.200 -0.413 0.000 2.153 148 E HA -0.107 4.246 4.350 0.004 0.000 0.194 148 E C 2.242 178.787 176.600 -0.091 0.000 0.988 148 E CA 1.136 57.365 56.400 -0.285 0.000 0.811 148 E CB -0.158 29.388 29.700 -0.257 0.000 0.746 148 E HN 0.542 nan 8.360 nan 0.000 0.466 149 S N -0.348 115.315 115.700 -0.063 0.000 2.355 149 S HA -0.203 4.269 4.470 0.004 0.000 0.222 149 S C 2.332 176.949 174.600 0.027 0.000 1.031 149 S CA 1.429 59.622 58.200 -0.013 0.000 0.993 149 S CB -0.602 62.593 63.200 -0.008 0.000 0.859 149 S HN 0.600 nan 8.310 nan 0.000 0.453 150 Y N 0.772 121.118 120.300 0.076 0.000 2.181 150 Y HA 0.072 4.624 4.550 0.004 0.000 0.288 150 Y C 2.766 178.715 175.900 0.082 0.000 1.146 150 Y CA 1.512 59.669 58.100 0.095 0.000 1.164 150 Y CB -1.451 37.105 38.460 0.159 0.000 0.982 150 Y HN 0.465 nan 8.280 nan 0.000 0.515 151 A N 0.430 123.313 122.820 0.105 0.000 1.892 151 A HA -0.092 4.230 4.320 0.004 0.000 0.218 151 A C 2.175 179.790 177.584 0.052 0.000 1.188 151 A CA 3.193 55.291 52.037 0.102 0.000 0.631 151 A CB -1.440 17.644 19.000 0.141 0.000 0.822 151 A HN 1.053 nan 8.150 nan 0.000 0.447 152 E N -0.134 120.082 120.200 0.027 0.000 2.110 152 E HA -0.152 4.200 4.350 0.004 0.000 0.193 152 E C 2.220 178.827 176.600 0.011 0.000 0.988 152 E CA 2.076 58.481 56.400 0.009 0.000 0.804 152 E CB -1.188 28.508 29.700 -0.005 0.000 0.745 152 E HN 1.055 nan 8.360 nan 0.000 0.458 153 S N 0.256 115.966 115.700 0.017 0.000 2.406 153 S HA -0.079 4.393 4.470 0.004 0.000 0.228 153 S C 2.117 176.726 174.600 0.014 0.000 1.020 153 S CA 1.490 59.698 58.200 0.013 0.000 0.965 153 S CB -0.412 62.797 63.200 0.014 0.000 0.798 153 S HN 1.030 nan 8.310 nan 0.000 0.488 154 V N -2.023 117.905 119.914 0.022 0.000 3.633 154 V HA 0.667 4.789 4.120 0.004 0.000 0.283 154 V C 1.462 177.569 176.094 0.021 0.000 1.305 154 V CA 0.093 62.407 62.300 0.023 0.000 1.153 154 V CB -0.996 30.846 31.823 0.031 0.000 0.950 154 V HN 0.811 nan 8.190 nan 0.000 0.432 155 G N -0.488 108.323 108.800 0.017 0.000 2.141 155 G HA2 -0.023 3.939 3.960 0.004 0.000 0.242 155 G HA3 -0.023 3.939 3.960 0.004 0.000 0.242 155 G C 0.277 175.184 174.900 0.013 0.000 0.982 155 G CA 0.261 45.367 45.100 0.011 0.000 0.662 155 G HN 1.553 nan 8.290 nan 0.000 0.527 156 A N -0.846 121.989 122.820 0.026 0.000 2.261 156 A HA 1.049 5.371 4.320 0.004 0.000 0.323 156 A C 0.325 177.924 177.584 0.025 0.000 1.107 156 A CA 0.863 52.921 52.037 0.035 0.000 0.883 156 A CB 0.988 20.025 19.000 0.061 0.000 1.251 156 A HN 1.682 nan 8.150 nan 0.000 0.502 157 K N -0.234 120.183 120.400 0.028 0.000 2.123 157 K HA 0.629 4.951 4.320 0.004 0.000 0.248 157 K C -0.782 175.788 176.600 -0.051 0.000 0.969 157 K CA -0.332 55.911 56.287 -0.074 0.000 0.882 157 K CB 0.814 33.189 32.500 -0.209 0.000 1.080 157 K HN 1.118 nan 8.250 nan 0.000 0.441 158 H N -0.053 118.838 119.070 -0.298 0.000 2.492 158 H HA 0.728 5.286 4.556 0.003 0.000 0.345 158 H C -1.575 173.480 175.328 -0.456 0.000 1.136 158 H CA -0.339 55.586 56.048 -0.204 0.000 1.202 158 H CB 0.930 30.616 29.762 -0.126 0.000 1.524 158 H HN 0.575 nan 8.280 nan 0.000 0.506 159 Y N 1.814 121.660 120.300 -0.757 0.000 2.562 159 Y HA 0.323 4.875 4.550 0.003 0.000 0.345 159 Y C -0.461 175.047 175.900 -0.653 0.000 1.045 159 Y CA -1.043 56.757 58.100 -0.500 0.000 1.028 159 Y CB 1.499 39.766 38.460 -0.321 0.000 1.297 159 Y HN 0.647 nan 8.280 nan 0.000 0.463 160 H N 1.296 120.345 119.070 -0.035 0.000 2.459 160 H HA 0.626 5.184 4.556 0.003 0.000 0.332 160 H C -0.519 174.778 175.328 -0.051 0.000 1.094 160 H CA -0.450 55.568 56.048 -0.049 0.000 1.224 160 H CB 1.849 31.619 29.762 0.015 0.000 1.449 160 H HN 0.754 nan 8.280 nan 0.000 0.484 161 T N -0.382 114.202 114.554 0.051 0.000 2.903 161 T HA 0.460 4.812 4.350 0.004 0.000 0.299 161 T C -0.364 174.323 174.700 -0.022 0.000 1.093 161 T CA -1.100 60.996 62.100 -0.007 0.000 1.002 161 T CB 2.117 70.950 68.868 -0.057 0.000 1.127 161 T HN 0.382 nan 8.240 nan 0.000 0.488 162 S N 0.187 115.864 115.700 -0.039 0.000 2.756 162 S HA 0.601 5.073 4.470 0.004 0.000 0.303 162 S C 1.097 175.631 174.600 -0.111 0.000 1.135 162 S CA -0.188 57.965 58.200 -0.078 0.000 1.066 162 S CB 0.634 63.778 63.200 -0.093 0.000 1.008 162 S HN 1.101 nan 8.310 nan 0.000 0.482 163 A N 4.919 127.670 122.820 -0.116 0.000 2.014 163 A HA 0.029 4.351 4.320 0.004 0.000 0.218 163 A C 1.970 179.257 177.584 -0.495 0.000 1.163 163 A CA 1.368 53.330 52.037 -0.125 0.000 0.652 163 A CB -0.362 18.675 19.000 0.061 0.000 0.808 163 A HN 0.814 nan 8.150 nan 0.000 0.449 164 K N -0.321 119.593 120.400 -0.811 0.000 2.057 164 K HA -0.123 4.199 4.320 0.004 0.000 0.206 164 K C 1.750 177.955 176.600 -0.658 0.000 1.050 164 K CA 1.610 57.066 56.287 -1.386 0.000 0.935 164 K CB -0.132 31.856 32.500 -0.853 0.000 0.715 164 K HN 0.595 nan 8.250 nan 0.000 0.439 165 Q N -0.145 119.445 119.800 -0.349 0.000 2.319 165 Q HA 0.047 4.389 4.340 0.004 0.000 0.202 165 Q C -0.290 175.638 176.000 -0.121 0.000 0.896 165 Q CA -0.171 55.520 55.803 -0.186 0.000 0.942 165 Q CB 0.519 29.181 28.738 -0.127 0.000 1.083 165 Q HN 0.281 nan 8.270 nan 0.000 0.510 166 N N 1.944 120.568 118.700 -0.126 0.000 2.727 166 N HA -0.148 4.594 4.740 0.004 0.000 0.251 166 N C -1.502 173.997 175.510 -0.018 0.000 1.040 166 N CA 0.831 53.853 53.050 -0.047 0.000 0.712 166 N CB -0.700 37.776 38.487 -0.019 0.000 0.912 166 N HN 0.232 nan 8.380 nan 0.000 0.545 167 K N -0.412 119.972 120.400 -0.027 0.000 2.244 167 K HA 0.559 4.881 4.320 0.004 0.000 0.260 167 K C 1.126 177.732 176.600 0.010 0.000 0.951 167 K CA -0.220 56.063 56.287 -0.007 0.000 0.826 167 K CB 1.202 33.690 32.500 -0.020 0.000 1.108 167 K HN 0.275 nan 8.250 nan 0.000 0.433 168 G N 2.090 110.907 108.800 0.028 0.000 2.176 168 G HA2 -0.273 3.689 3.960 0.004 0.000 0.253 168 G HA3 -0.273 3.689 3.960 0.004 0.000 0.253 168 G C 0.742 175.653 174.900 0.018 0.000 0.979 168 G CA 0.250 45.371 45.100 0.035 0.000 0.641 168 G HN 0.620 nan 8.290 nan 0.000 0.530 169 I N 0.195 120.792 120.570 0.045 0.000 2.400 169 I HA 0.074 4.247 4.170 0.004 0.000 0.248 169 I C 2.422 178.622 176.117 0.138 0.000 1.109 169 I CA 1.494 62.842 61.300 0.080 0.000 1.425 169 I CB -0.156 37.939 38.000 0.159 0.000 1.094 169 I HN 0.237 nan 8.210 nan 0.000 0.425 170 E N 1.437 121.745 120.200 0.180 0.000 2.118 170 E HA -0.307 4.045 4.350 0.004 0.000 0.195 170 E C 1.927 178.601 176.600 0.122 0.000 0.992 170 E CA 1.638 58.171 56.400 0.222 0.000 0.804 170 E CB -0.028 29.781 29.700 0.182 0.000 0.741 170 E HN 0.328 nan 8.360 nan 0.000 0.458 171 E N -0.332 119.907 120.200 0.065 0.000 2.107 171 E HA -0.106 4.247 4.350 0.004 0.000 0.191 171 E C 1.905 178.482 176.600 -0.039 0.000 0.982 171 E CA 0.921 57.347 56.400 0.043 0.000 0.809 171 E CB -0.469 29.272 29.700 0.068 0.000 0.756 171 E HN 0.360 nan 8.360 nan 0.000 0.459 172 L N -0.367 120.743 121.223 -0.189 0.000 1.994 172 L HA -0.078 4.264 4.340 0.004 0.000 0.208 172 L C 1.987 178.486 176.870 -0.619 0.000 1.071 172 L CA 1.866 56.341 54.840 -0.609 0.000 0.745 172 L CB -0.786 40.796 42.059 -0.795 0.000 0.892 172 L HN 0.150 nan 8.230 nan 0.000 0.431 173 F N -1.223 118.478 119.950 -0.415 0.000 2.259 173 F HA -0.108 4.421 4.527 0.004 0.000 0.298 173 F C 2.199 177.878 175.800 -0.201 0.000 1.088 173 F CA 1.214 58.963 58.000 -0.418 0.000 1.358 173 F CB -0.578 37.917 39.000 -0.841 0.000 1.040 173 F HN 0.157 nan 8.300 nan 0.000 0.505 174 L N 0.352 121.600 121.223 0.041 0.000 2.056 174 L HA -0.189 4.153 4.340 0.004 0.000 0.207 174 L C 1.884 178.755 176.870 0.002 0.000 1.078 174 L CA 1.958 56.831 54.840 0.056 0.000 0.749 174 L CB -0.857 41.247 42.059 0.075 0.000 0.901 174 L HN 0.058 nan 8.230 nan 0.000 0.433 175 D N -1.298 119.090 120.400 -0.020 0.000 2.117 175 D HA -0.205 4.437 4.640 0.004 0.000 0.198 175 D C 2.124 178.391 176.300 -0.055 0.000 0.982 175 D CA 1.100 55.100 54.000 0.001 0.000 0.828 175 D CB -0.059 40.807 40.800 0.110 0.000 0.967 175 D HN 0.252 nan 8.370 nan 0.000 0.464 176 L N 0.307 121.444 121.223 -0.144 0.000 1.989 176 L HA -0.163 4.179 4.340 0.004 0.000 0.211 176 L C 2.231 178.976 176.870 -0.208 0.000 1.071 176 L CA 1.663 56.386 54.840 -0.196 0.000 0.749 176 L CB -0.948 40.927 42.059 -0.307 0.000 0.890 176 L HN 0.243 nan 8.230 nan 0.000 0.431 177 C N -0.193 119.019 119.300 -0.147 0.000 2.401 177 C HA -0.218 4.244 4.460 0.004 0.000 0.276 177 C C 2.672 177.542 174.990 -0.200 0.000 1.233 177 C CA 1.402 60.331 59.018 -0.150 0.000 1.753 177 C CB -1.031 26.728 27.740 0.031 0.000 2.029 177 C HN 0.540 nan 8.230 nan 0.000 0.478 178 K N 0.052 120.379 120.400 -0.122 0.000 2.097 178 K HA -0.080 4.242 4.320 0.004 0.000 0.205 178 K C 2.335 178.847 176.600 -0.146 0.000 1.050 178 K CA 1.037 57.257 56.287 -0.112 0.000 0.938 178 K CB -0.189 32.280 32.500 -0.052 0.000 0.718 178 K HN 0.472 nan 8.250 nan 0.000 0.442 179 R N 0.413 120.821 120.500 -0.152 0.000 2.075 179 R HA 0.005 4.347 4.340 0.004 0.000 0.232 179 R C 2.290 178.464 176.300 -0.211 0.000 1.126 179 R CA 1.424 57.439 56.100 -0.142 0.000 0.963 179 R CB -0.218 30.016 30.300 -0.110 0.000 0.858 179 R HN 0.234 nan 8.270 nan 0.000 0.435 180 M N 0.076 119.454 119.600 -0.370 0.000 2.279 180 M HA -0.129 4.353 4.480 0.004 0.000 0.264 180 M C 2.101 178.146 176.300 -0.426 0.000 1.062 180 M CA 1.453 56.413 55.300 -0.565 0.000 1.099 180 M CB -0.166 31.713 32.600 -1.201 0.000 1.394 180 M HN 0.117 nan 8.290 nan 0.000 0.426 181 I N 0.478 120.837 120.570 -0.353 0.000 2.439 181 I HA -0.180 3.993 4.170 0.004 0.000 0.251 181 I C 2.969 179.029 176.117 -0.096 0.000 1.139 181 I CA 1.474 62.622 61.300 -0.253 0.000 1.438 181 I CB -0.623 37.138 38.000 -0.397 0.000 1.085 181 I HN 0.381 nan 8.210 nan 0.000 0.427 182 E N 0.760 120.907 120.200 -0.088 0.000 2.274 182 E HA 0.099 4.451 4.350 0.004 0.000 0.194 182 E C 1.075 177.671 176.600 -0.007 0.000 0.996 182 E CA 1.640 58.020 56.400 -0.033 0.000 0.840 182 E CB -0.718 28.959 29.700 -0.039 0.000 0.772 182 E HN 0.642 nan 8.360 nan 0.000 0.491 183 T N 0.000 114.543 114.554 -0.018 0.000 3.816 183 T HA 0.000 4.352 4.350 0.004 0.000 0.228 183 T CA 0.000 62.104 62.100 0.007 0.000 1.349 183 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 183 T HN 0.000 nan 8.240 nan 0.000 0.658