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 1wyy_1_A DATA FIRST_RESID 890 DATA SEQUENCE GIGVTQNVLY ENQKQIANQF NKAISQIQES LTTTSTALGK LQDVVNQNAQ DATA SEQUENCE ALNTLVKQLS SNFGAISSVL NDILSRLDKV EAEVXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXLGD ISGINASVVN IQKEIDRLNE VAKNLNESLI DLQELGKYE 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 890 G HA2 0.000 nan 3.960 nan 0.000 0.244 890 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 890 G C 0.000 174.909 174.900 0.015 0.000 0.946 890 G CA 0.000 45.107 45.100 0.011 0.000 0.502 891 I N 1.871 122.450 120.570 0.015 0.000 2.462 891 I HA 0.120 4.297 4.170 0.011 0.000 0.259 891 I C 1.249 177.381 176.117 0.024 0.000 1.156 891 I CA 2.182 63.493 61.300 0.017 0.000 1.417 891 I CB 0.054 38.064 38.000 0.017 0.000 1.088 891 I HN 0.739 nan 8.210 nan 0.000 0.442 892 G N -0.375 108.442 108.800 0.029 0.000 2.481 892 G HA2 0.037 4.004 3.960 0.011 0.000 0.234 892 G HA3 0.037 4.004 3.960 0.011 0.000 0.234 892 G C -0.009 174.924 174.900 0.055 0.000 2.038 892 G CA -0.119 45.007 45.100 0.043 0.000 0.899 892 G HN 0.428 nan 8.290 nan 0.000 0.543 893 V N -3.826 116.109 119.914 0.036 0.000 3.350 893 V HA 0.256 4.382 4.120 0.011 0.000 0.246 893 V C 2.160 178.251 176.094 -0.004 0.000 1.363 893 V CA 2.018 64.331 62.300 0.022 0.000 1.162 893 V CB -0.222 31.608 31.823 0.013 0.000 0.947 893 V HN 0.195 nan 8.190 nan 0.000 0.454 894 T N 1.044 115.600 114.554 0.002 0.000 2.624 894 T HA -0.344 4.013 4.350 0.011 0.000 0.268 894 T C 1.818 176.506 174.700 -0.021 0.000 1.041 894 T CA 2.951 65.046 62.100 -0.007 0.000 1.159 894 T CB -0.376 68.494 68.868 0.004 0.000 0.863 894 T HN 0.566 nan 8.240 nan 0.000 0.434 895 Q N 0.898 120.698 119.800 0.001 0.000 2.181 895 Q HA -0.045 4.302 4.340 0.011 0.000 0.205 895 Q C 2.032 177.928 176.000 -0.173 0.000 0.980 895 Q CA 1.589 57.392 55.803 0.000 0.000 0.862 895 Q CB -0.341 28.463 28.738 0.110 0.000 0.905 895 Q HN 0.664 nan 8.270 nan 0.000 0.429 896 N N -1.602 116.952 118.700 -0.243 0.000 2.300 896 N HA -0.094 4.653 4.740 0.011 0.000 0.179 896 N C 1.270 176.614 175.510 -0.277 0.000 1.016 896 N CA 0.800 53.523 53.050 -0.545 0.000 0.876 896 N CB 0.309 38.646 38.487 -0.250 0.000 0.979 896 N HN 0.112 nan 8.380 nan 0.000 0.432 897 V N 1.454 121.287 119.914 -0.134 0.000 2.453 897 V HA -0.148 3.978 4.120 0.011 0.000 0.247 897 V C 2.285 178.334 176.094 -0.074 0.000 1.048 897 V CA 0.998 63.249 62.300 -0.082 0.000 1.049 897 V CB -0.410 31.385 31.823 -0.047 0.000 0.672 897 V HN 0.321 nan 8.190 nan 0.000 0.457 898 L N -1.060 120.125 121.223 -0.064 0.000 2.012 898 L HA -0.230 4.117 4.340 0.011 0.000 0.210 898 L C 2.536 179.390 176.870 -0.026 0.000 1.073 898 L CA 2.179 56.998 54.840 -0.036 0.000 0.748 898 L CB -0.709 41.343 42.059 -0.012 0.000 0.891 898 L HN 0.388 nan 8.230 nan 0.000 0.431 899 Y N 1.065 121.255 120.300 -0.185 0.000 2.181 899 Y HA -0.241 4.313 4.550 0.006 0.000 0.288 899 Y C 2.614 178.440 175.900 -0.124 0.000 1.146 899 Y CA 1.530 59.531 58.100 -0.164 0.000 1.164 899 Y CB -0.048 38.240 38.460 -0.286 0.000 0.982 899 Y HN 0.140 nan 8.280 nan 0.000 0.515 900 E N 0.284 120.394 120.200 -0.151 0.000 2.077 900 E HA -0.198 4.159 4.350 0.011 0.000 0.193 900 E C 1.867 178.362 176.600 -0.174 0.000 0.989 900 E CA 1.159 57.453 56.400 -0.176 0.000 0.800 900 E CB -0.571 29.079 29.700 -0.083 0.000 0.746 900 E HN 0.534 nan 8.360 nan 0.000 0.452 901 N N 1.112 119.736 118.700 -0.126 0.000 2.166 901 N HA -0.135 4.611 4.740 0.011 0.000 0.186 901 N C 1.816 177.253 175.510 -0.121 0.000 1.019 901 N CA 0.877 53.869 53.050 -0.097 0.000 0.856 901 N CB -0.175 38.273 38.487 -0.065 0.000 0.993 901 N HN 0.362 nan 8.380 nan 0.000 0.426 902 Q N 0.608 120.309 119.800 -0.165 0.000 2.079 902 Q HA -0.032 4.315 4.340 0.011 0.000 0.200 902 Q C 1.786 177.661 176.000 -0.208 0.000 0.974 902 Q CA 0.864 56.565 55.803 -0.170 0.000 0.840 902 Q CB -0.003 28.636 28.738 -0.165 0.000 0.898 902 Q HN 0.307 nan 8.270 nan 0.000 0.430 903 K N 0.902 121.104 120.400 -0.331 0.000 2.063 903 K HA -0.210 4.117 4.320 0.011 0.000 0.208 903 K C 2.053 178.572 176.600 -0.134 0.000 1.048 903 K CA 1.200 57.327 56.287 -0.268 0.000 0.928 903 K CB -0.166 32.133 32.500 -0.334 0.000 0.713 903 K HN 0.314 nan 8.250 nan 0.000 0.442 904 Q N 0.937 120.668 119.800 -0.114 0.000 2.016 904 Q HA -0.122 4.224 4.340 0.011 0.000 0.200 904 Q C 2.224 178.206 176.000 -0.030 0.000 0.978 904 Q CA 1.113 56.881 55.803 -0.059 0.000 0.833 904 Q CB -0.078 28.630 28.738 -0.050 0.000 0.895 904 Q HN 0.243 nan 8.270 nan 0.000 0.427 905 I N 1.029 121.575 120.570 -0.040 0.000 2.113 905 I HA -0.350 3.827 4.170 0.011 0.000 0.242 905 I C 2.501 178.633 176.117 0.026 0.000 1.064 905 I CA 1.387 62.679 61.300 -0.013 0.000 1.320 905 I CB -0.501 37.470 38.000 -0.048 0.000 1.028 905 I HN 0.319 nan 8.210 nan 0.000 0.406 906 A N 0.632 123.448 122.820 -0.007 0.000 1.930 906 A HA -0.189 4.137 4.320 0.011 0.000 0.217 906 A C 2.071 179.706 177.584 0.085 0.000 1.175 906 A CA 1.776 53.836 52.037 0.038 0.000 0.627 906 A CB -0.598 18.395 19.000 -0.012 0.000 0.815 906 A HN 0.433 nan 8.150 nan 0.000 0.443 907 N N -0.218 118.502 118.700 0.033 0.000 2.142 907 N HA -0.121 4.626 4.740 0.011 0.000 0.186 907 N C 1.830 177.366 175.510 0.043 0.000 1.023 907 N CA 1.303 54.371 53.050 0.029 0.000 0.852 907 N CB -0.348 38.139 38.487 -0.000 0.000 0.998 907 N HN 0.440 nan 8.380 nan 0.000 0.424 908 Q N 0.095 119.925 119.800 0.050 0.000 2.119 908 Q HA -0.047 4.299 4.340 0.011 0.000 0.201 908 Q C 1.937 177.984 176.000 0.078 0.000 0.972 908 Q CA 0.688 56.520 55.803 0.048 0.000 0.847 908 Q CB -0.616 28.148 28.738 0.043 0.000 0.903 908 Q HN 0.401 nan 8.270 nan 0.000 0.433 909 F N 2.448 122.385 119.950 -0.021 0.000 2.084 909 F HA -0.162 4.370 4.527 0.008 0.000 0.296 909 F C 1.752 177.544 175.800 -0.014 0.000 1.111 909 F CA 1.295 59.285 58.000 -0.017 0.000 1.224 909 F CB -0.260 38.730 39.000 -0.018 0.000 0.991 909 F HN 0.061 nan 8.300 nan 0.000 0.471 910 N N 1.010 119.754 118.700 0.074 0.000 2.149 910 N HA -0.232 4.515 4.740 0.011 0.000 0.188 910 N C 1.896 177.334 175.510 -0.120 0.000 1.019 910 N CA 1.507 54.527 53.050 -0.050 0.000 0.857 910 N CB -0.572 37.953 38.487 0.064 0.000 0.997 910 N HN 0.435 nan 8.380 nan 0.000 0.426 911 K N 0.898 121.256 120.400 -0.070 0.000 2.057 911 K HA -0.017 4.309 4.320 0.011 0.000 0.207 911 K C 1.922 178.456 176.600 -0.109 0.000 1.049 911 K CA 1.242 57.489 56.287 -0.067 0.000 0.931 911 K CB -0.054 32.425 32.500 -0.034 0.000 0.714 911 K HN 0.087 nan 8.250 nan 0.000 0.440 912 A N 1.561 124.291 122.820 -0.151 0.000 1.898 912 A HA -0.116 4.211 4.320 0.011 0.000 0.216 912 A C 2.030 179.474 177.584 -0.234 0.000 1.181 912 A CA 1.156 53.090 52.037 -0.172 0.000 0.620 912 A CB -0.447 18.451 19.000 -0.169 0.000 0.819 912 A HN 0.288 nan 8.150 nan 0.000 0.442 913 I N -0.111 120.231 120.570 -0.380 0.000 2.163 913 I HA -0.203 3.974 4.170 0.011 0.000 0.243 913 I C 2.751 178.758 176.117 -0.183 0.000 1.085 913 I CA 1.950 63.042 61.300 -0.347 0.000 1.347 913 I CB -1.464 36.270 38.000 -0.444 0.000 1.044 913 I HN 0.386 nan 8.210 nan 0.000 0.408 914 S N 0.034 115.647 115.700 -0.145 0.000 2.359 914 S HA -0.221 4.256 4.470 0.011 0.000 0.224 914 S C 1.956 176.511 174.600 -0.075 0.000 1.035 914 S CA 1.336 59.483 58.200 -0.088 0.000 1.018 914 S CB -0.056 63.103 63.200 -0.067 0.000 0.876 914 S HN 0.418 nan 8.310 nan 0.000 0.448 915 Q N 0.360 120.112 119.800 -0.080 0.000 2.096 915 Q HA -0.087 4.259 4.340 0.011 0.000 0.204 915 Q C 2.278 178.242 176.000 -0.061 0.000 0.982 915 Q CA 1.502 57.268 55.803 -0.062 0.000 0.850 915 Q CB -0.492 28.209 28.738 -0.061 0.000 0.901 915 Q HN 0.627 nan 8.270 nan 0.000 0.422 916 I N 0.793 121.315 120.570 -0.079 0.000 2.252 916 I HA -0.298 3.879 4.170 0.011 0.000 0.245 916 I C 2.497 178.581 176.117 -0.055 0.000 1.102 916 I CA 1.085 62.344 61.300 -0.068 0.000 1.385 916 I CB -0.260 37.688 38.000 -0.088 0.000 1.064 916 I HN 0.238 nan 8.210 nan 0.000 0.414 917 Q N 0.362 120.126 119.800 -0.060 0.000 2.061 917 Q HA -0.292 4.055 4.340 0.011 0.000 0.204 917 Q C 2.128 178.108 176.000 -0.033 0.000 0.984 917 Q CA 1.970 57.747 55.803 -0.044 0.000 0.846 917 Q CB -0.209 28.503 28.738 -0.044 0.000 0.902 917 Q HN 0.380 nan 8.270 nan 0.000 0.421 918 E N 0.871 121.050 120.200 -0.035 0.000 2.085 918 E HA -0.207 4.150 4.350 0.011 0.000 0.194 918 E C 1.970 178.555 176.600 -0.024 0.000 0.994 918 E CA 1.962 58.346 56.400 -0.027 0.000 0.801 918 E CB -0.264 29.419 29.700 -0.028 0.000 0.743 918 E HN 0.314 nan 8.360 nan 0.000 0.453 919 S N -0.080 115.604 115.700 -0.027 0.000 2.382 919 S HA -0.140 4.336 4.470 0.011 0.000 0.228 919 S C 2.156 176.744 174.600 -0.019 0.000 1.027 919 S CA 1.205 59.392 58.200 -0.022 0.000 0.991 919 S CB -0.659 62.527 63.200 -0.024 0.000 0.823 919 S HN 0.355 nan 8.310 nan 0.000 0.469 920 L N 1.146 122.357 121.223 -0.021 0.000 1.994 920 L HA -0.095 4.251 4.340 0.011 0.000 0.208 920 L C 3.088 179.950 176.870 -0.013 0.000 1.071 920 L CA 1.811 56.641 54.840 -0.016 0.000 0.745 920 L CB -1.366 40.683 42.059 -0.018 0.000 0.892 920 L HN 0.382 nan 8.230 nan 0.000 0.431 921 T N -1.358 113.187 114.554 -0.015 0.000 2.759 921 T HA -0.186 4.171 4.350 0.011 0.000 0.269 921 T C 1.853 176.547 174.700 -0.010 0.000 1.042 921 T CA 1.874 63.967 62.100 -0.012 0.000 1.140 921 T CB -0.332 68.528 68.868 -0.012 0.000 0.864 921 T HN 0.349 nan 8.240 nan 0.000 0.455 922 T N 1.807 116.354 114.554 -0.012 0.000 2.777 922 T HA -0.101 4.256 4.350 0.011 0.000 0.266 922 T C 2.318 177.013 174.700 -0.009 0.000 1.040 922 T CA 1.591 63.685 62.100 -0.010 0.000 1.141 922 T CB -0.638 68.223 68.868 -0.011 0.000 0.868 922 T HN 0.413 nan 8.240 nan 0.000 0.444 923 T N 2.323 116.872 114.554 -0.009 0.000 2.708 923 T HA -0.130 4.227 4.350 0.011 0.000 0.266 923 T C 2.527 177.223 174.700 -0.006 0.000 1.037 923 T CA 1.654 63.750 62.100 -0.008 0.000 1.146 923 T CB -0.534 68.329 68.868 -0.008 0.000 0.865 923 T HN 0.608 nan 8.240 nan 0.000 0.435 924 S N 1.527 117.223 115.700 -0.007 0.000 2.359 924 S HA -0.181 4.296 4.470 0.011 0.000 0.224 924 S C 2.187 176.784 174.600 -0.005 0.000 1.035 924 S CA 1.780 59.976 58.200 -0.005 0.000 1.018 924 S CB -1.324 61.873 63.200 -0.005 0.000 0.876 924 S HN 0.463 nan 8.310 nan 0.000 0.448 925 T N 2.805 117.356 114.554 -0.005 0.000 2.684 925 T HA 0.024 4.381 4.350 0.011 0.000 0.267 925 T C 2.234 176.931 174.700 -0.004 0.000 1.036 925 T CA 1.523 63.620 62.100 -0.005 0.000 1.148 925 T CB -0.875 67.990 68.868 -0.005 0.000 0.863 925 T HN 0.643 nan 8.240 nan 0.000 0.436 926 A N 1.036 123.853 122.820 -0.005 0.000 1.902 926 A HA 0.049 4.376 4.320 0.011 0.000 0.217 926 A C 2.324 179.906 177.584 -0.003 0.000 1.181 926 A CA 1.104 53.139 52.037 -0.004 0.000 0.623 926 A CB -0.824 18.174 19.000 -0.004 0.000 0.818 926 A HN 0.466 nan 8.150 nan 0.000 0.443 927 L N -0.754 120.467 121.223 -0.003 0.000 2.083 927 L HA -0.133 4.214 4.340 0.011 0.000 0.209 927 L C 2.808 179.677 176.870 -0.002 0.000 1.083 927 L CA 1.061 55.899 54.840 -0.003 0.000 0.752 927 L CB -0.715 41.342 42.059 -0.003 0.000 0.899 927 L HN 0.510 nan 8.230 nan 0.000 0.433 928 G N -0.152 108.647 108.800 -0.002 0.000 2.422 928 G HA2 -0.228 3.738 3.960 0.011 0.000 0.218 928 G HA3 -0.228 3.738 3.960 0.011 0.000 0.218 928 G C 1.688 176.587 174.900 -0.002 0.000 1.146 928 G CA 0.472 45.571 45.100 -0.002 0.000 0.769 928 G HN 0.303 nan 8.290 nan 0.000 0.547 929 K N -0.151 120.248 120.400 -0.002 0.000 2.097 929 K HA 0.129 4.456 4.320 0.011 0.000 0.205 929 K C 2.492 179.091 176.600 -0.001 0.000 1.050 929 K CA 0.514 56.800 56.287 -0.002 0.000 0.938 929 K CB -0.255 32.243 32.500 -0.002 0.000 0.718 929 K HN 0.254 nan 8.250 nan 0.000 0.442 930 L N 1.200 122.423 121.223 -0.001 0.000 2.017 930 L HA -0.253 4.094 4.340 0.011 0.000 0.208 930 L C 2.909 179.778 176.870 -0.001 0.000 1.073 930 L CA 1.427 56.267 54.840 -0.001 0.000 0.745 930 L CB -0.500 41.559 42.059 -0.001 0.000 0.894 930 L HN 0.322 nan 8.230 nan 0.000 0.432 931 Q N 0.224 120.024 119.800 -0.001 0.000 2.061 931 Q HA -0.266 4.080 4.340 0.011 0.000 0.204 931 Q C 1.751 177.751 176.000 -0.000 0.000 0.984 931 Q CA 2.198 58.001 55.803 -0.000 0.000 0.846 931 Q CB -0.012 28.726 28.738 -0.000 0.000 0.902 931 Q HN 0.432 nan 8.270 nan 0.000 0.421 932 D N -0.195 120.205 120.400 -0.000 0.000 2.092 932 D HA -0.161 4.486 4.640 0.011 0.000 0.193 932 D C 2.031 178.331 176.300 0.000 0.000 0.994 932 D CA 1.572 55.572 54.000 -0.000 0.000 0.828 932 D CB -0.324 40.476 40.800 -0.000 0.000 0.963 932 D HN 0.182 nan 8.370 nan 0.000 0.450 933 V N 0.668 120.582 119.914 0.000 0.000 2.295 933 V HA -0.202 3.925 4.120 0.011 0.000 0.246 933 V C 2.705 178.799 176.094 0.001 0.000 1.049 933 V CA 1.030 63.330 62.300 0.000 0.000 1.024 933 V CB -0.502 31.321 31.823 0.000 0.000 0.648 933 V HN 0.046 nan 8.190 nan 0.000 0.447 934 V N 0.822 120.737 119.914 0.001 0.000 2.282 934 V HA -0.282 3.845 4.120 0.011 0.000 0.249 934 V C 2.332 178.427 176.094 0.002 0.000 1.057 934 V CA 2.349 64.650 62.300 0.001 0.000 1.032 934 V CB -0.852 30.972 31.823 0.001 0.000 0.645 934 V HN 0.577 nan 8.190 nan 0.000 0.447 935 N N -0.229 118.472 118.700 0.001 0.000 2.216 935 N HA -0.137 4.610 4.740 0.011 0.000 0.183 935 N C 1.927 177.438 175.510 0.002 0.000 1.017 935 N CA 1.164 54.215 53.050 0.002 0.000 0.861 935 N CB -0.304 38.184 38.487 0.001 0.000 0.986 935 N HN 0.594 nan 8.380 nan 0.000 0.428 936 Q N 0.269 120.070 119.800 0.002 0.000 2.167 936 Q HA 0.011 4.358 4.340 0.011 0.000 0.202 936 Q C 1.062 177.063 176.000 0.002 0.000 0.970 936 Q CA 0.859 56.663 55.803 0.002 0.000 0.855 936 Q CB -0.034 28.705 28.738 0.001 0.000 0.911 936 Q HN 0.341 nan 8.270 nan 0.000 0.438 937 N N 0.392 119.093 118.700 0.002 0.000 2.354 937 N HA -0.043 4.704 4.740 0.011 0.000 0.179 937 N C 1.439 176.952 175.510 0.004 0.000 1.021 937 N CA 1.056 54.108 53.050 0.003 0.000 0.887 937 N CB -0.191 38.298 38.487 0.003 0.000 0.974 937 N HN 0.219 nan 8.380 nan 0.000 0.437 938 A N 0.817 123.639 122.820 0.004 0.000 1.873 938 A HA -0.117 4.210 4.320 0.011 0.000 0.215 938 A C 2.096 179.683 177.584 0.005 0.000 1.186 938 A CA 1.081 53.121 52.037 0.005 0.000 0.616 938 A CB -0.406 18.596 19.000 0.004 0.000 0.823 938 A HN 0.125 nan 8.150 nan 0.000 0.442 939 Q N -0.673 119.130 119.800 0.004 0.000 2.224 939 Q HA -0.065 4.282 4.340 0.011 0.000 0.203 939 Q C 2.336 178.339 176.000 0.005 0.000 0.970 939 Q CA 1.318 57.124 55.803 0.004 0.000 0.865 939 Q CB -0.389 28.351 28.738 0.003 0.000 0.922 939 Q HN 0.655 nan 8.270 nan 0.000 0.445 940 A N 0.550 123.373 122.820 0.004 0.000 1.872 940 A HA -0.145 4.182 4.320 0.011 0.000 0.214 940 A C 2.066 179.654 177.584 0.007 0.000 1.187 940 A CA 1.062 53.102 52.037 0.005 0.000 0.614 940 A CB -0.614 18.389 19.000 0.004 0.000 0.826 940 A HN 0.350 nan 8.150 nan 0.000 0.442 941 L N 0.546 121.774 121.223 0.008 0.000 2.042 941 L HA -0.176 4.171 4.340 0.011 0.000 0.210 941 L C 1.779 178.657 176.870 0.014 0.000 1.076 941 L CA 2.283 57.130 54.840 0.012 0.000 0.749 941 L CB -0.808 41.258 42.059 0.011 0.000 0.893 941 L HN 0.327 nan 8.230 nan 0.000 0.432 942 N N -0.960 117.747 118.700 0.011 0.000 2.142 942 N HA -0.133 4.614 4.740 0.011 0.000 0.186 942 N C 1.732 177.249 175.510 0.012 0.000 1.023 942 N CA 1.827 54.885 53.050 0.012 0.000 0.852 942 N CB -0.660 37.832 38.487 0.009 0.000 0.998 942 N HN 0.392 nan 8.380 nan 0.000 0.424 943 T N 1.786 116.345 114.554 0.009 0.000 2.759 943 T HA -0.112 4.245 4.350 0.011 0.000 0.269 943 T C 1.948 176.653 174.700 0.007 0.000 1.042 943 T CA 0.660 62.763 62.100 0.006 0.000 1.140 943 T CB -0.275 68.595 68.868 0.003 0.000 0.864 943 T HN 0.106 nan 8.240 nan 0.000 0.455 944 L N 1.180 122.409 121.223 0.010 0.000 2.005 944 L HA 0.009 4.355 4.340 0.011 0.000 0.207 944 L C 2.459 179.343 176.870 0.024 0.000 1.072 944 L CA 1.476 56.324 54.840 0.013 0.000 0.744 944 L CB -0.830 41.239 42.059 0.016 0.000 0.895 944 L HN 0.044 nan 8.230 nan 0.000 0.433 945 V N 0.368 120.301 119.914 0.032 0.000 2.324 945 V HA -0.366 3.761 4.120 0.011 0.000 0.250 945 V C 2.744 178.864 176.094 0.043 0.000 1.060 945 V CA 2.252 64.580 62.300 0.046 0.000 1.042 945 V CB -0.814 31.031 31.823 0.038 0.000 0.650 945 V HN 0.558 nan 8.190 nan 0.000 0.450 946 K N -0.384 120.032 120.400 0.027 0.000 2.032 946 K HA -0.306 4.021 4.320 0.011 0.000 0.209 946 K C 2.288 178.896 176.600 0.015 0.000 1.048 946 K CA 2.273 58.572 56.287 0.020 0.000 0.927 946 K CB -0.108 32.399 32.500 0.012 0.000 0.712 946 K HN 0.421 nan 8.250 nan 0.000 0.441 947 Q N 0.960 120.762 119.800 0.003 0.000 2.083 947 Q HA -0.038 4.308 4.340 0.011 0.000 0.198 947 Q C 2.079 178.058 176.000 -0.035 0.000 0.969 947 Q CA 1.330 57.123 55.803 -0.018 0.000 0.838 947 Q CB -0.208 28.513 28.738 -0.027 0.000 0.900 947 Q HN 0.376 nan 8.270 nan 0.000 0.436 948 L N -0.192 121.023 121.223 -0.014 0.000 2.042 948 L HA -0.216 4.131 4.340 0.011 0.000 0.210 948 L C 2.542 179.452 176.870 0.067 0.000 1.076 948 L CA 1.533 56.357 54.840 -0.026 0.000 0.749 948 L CB -0.800 41.332 42.059 0.120 0.000 0.893 948 L HN 0.283 nan 8.230 nan 0.000 0.432 949 S N -0.810 114.967 115.700 0.129 0.000 2.359 949 S HA -0.262 4.215 4.470 0.011 0.000 0.224 949 S C 2.325 176.986 174.600 0.102 0.000 1.035 949 S CA 1.908 60.204 58.200 0.161 0.000 1.018 949 S CB -0.261 62.996 63.200 0.094 0.000 0.876 949 S HN 0.481 nan 8.310 nan 0.000 0.448 950 S N 1.348 117.068 115.700 0.032 0.000 2.359 950 S HA -0.161 4.315 4.470 0.011 0.000 0.224 950 S C 1.857 176.437 174.600 -0.033 0.000 1.035 950 S CA 1.826 60.028 58.200 0.002 0.000 1.018 950 S CB -0.878 62.313 63.200 -0.014 0.000 0.876 950 S HN 0.650 nan 8.310 nan 0.000 0.448 951 N N 0.793 119.423 118.700 -0.118 0.000 2.069 951 N HA -0.013 4.734 4.740 0.011 0.000 0.191 951 N C 1.450 176.826 175.510 -0.223 0.000 1.031 951 N CA 1.673 54.581 53.050 -0.235 0.000 0.852 951 N CB -0.798 37.432 38.487 -0.429 0.000 1.018 951 N HN 0.554 nan 8.380 nan 0.000 0.423 952 F N 0.393 120.343 119.950 -0.000 0.000 2.293 952 F HA 0.032 4.566 4.527 0.011 0.000 0.300 952 F C 2.440 178.240 175.800 -0.000 0.000 1.086 952 F CA 0.702 58.702 58.000 -0.000 0.000 1.375 952 F CB -0.500 38.499 39.000 -0.000 0.000 1.045 952 F HN 0.096 nan 8.300 nan 0.000 0.516 953 G N -0.032 108.859 108.800 0.151 0.000 2.421 953 G HA2 -0.206 3.761 3.960 0.011 0.000 0.216 953 G HA3 -0.206 3.761 3.960 0.011 0.000 0.216 953 G C 1.896 176.830 174.900 0.056 0.000 1.171 953 G CA 0.821 45.975 45.100 0.089 0.000 0.775 953 G HN 0.410 nan 8.290 nan 0.000 0.543 954 A N 0.876 123.712 122.820 0.027 0.000 1.858 954 A HA 0.011 4.338 4.320 0.011 0.000 0.216 954 A C 2.422 180.015 177.584 0.016 0.000 1.190 954 A CA 1.418 53.459 52.037 0.008 0.000 0.617 954 A CB -0.470 18.518 19.000 -0.019 0.000 0.827 954 A HN 0.361 nan 8.150 nan 0.000 0.443 955 I N 0.795 121.377 120.570 0.019 0.000 2.151 955 I HA -0.314 3.862 4.170 0.011 0.000 0.243 955 I C 2.943 179.094 176.117 0.056 0.000 1.080 955 I CA 1.857 63.178 61.300 0.036 0.000 1.339 955 I CB -0.332 37.706 38.000 0.063 0.000 1.039 955 I HN 0.552 nan 8.210 nan 0.000 0.409 956 S N -0.732 115.015 115.700 0.079 0.000 2.399 956 S HA -0.205 4.272 4.470 0.011 0.000 0.231 956 S C 2.115 176.738 174.600 0.039 0.000 1.022 956 S CA 1.543 59.780 58.200 0.062 0.000 0.983 956 S CB -0.516 62.724 63.200 0.067 0.000 0.803 956 S HN 0.427 nan 8.310 nan 0.000 0.480 957 S N 0.818 116.538 115.700 0.034 0.000 2.355 957 S HA -0.038 4.439 4.470 0.011 0.000 0.222 957 S C 1.861 176.471 174.600 0.017 0.000 1.031 957 S CA 1.290 59.504 58.200 0.022 0.000 0.993 957 S CB -0.677 62.534 63.200 0.018 0.000 0.859 957 S HN 0.448 nan 8.310 nan 0.000 0.453 958 V N 2.279 122.202 119.914 0.016 0.000 2.343 958 V HA -0.129 3.998 4.120 0.011 0.000 0.247 958 V C 2.389 178.491 176.094 0.013 0.000 1.051 958 V CA 1.687 63.994 62.300 0.011 0.000 1.036 958 V CB -0.723 31.104 31.823 0.008 0.000 0.654 958 V HN 0.466 nan 8.190 nan 0.000 0.451 959 L N 0.373 121.607 121.223 0.019 0.000 2.131 959 L HA -0.182 4.164 4.340 0.011 0.000 0.210 959 L C 2.434 179.313 176.870 0.015 0.000 1.092 959 L CA 1.897 56.748 54.840 0.019 0.000 0.759 959 L CB -0.679 41.395 42.059 0.025 0.000 0.903 959 L HN 0.458 nan 8.230 nan 0.000 0.435 960 N N -0.004 118.706 118.700 0.016 0.000 2.142 960 N HA -0.202 4.545 4.740 0.011 0.000 0.186 960 N C 1.501 177.017 175.510 0.010 0.000 1.023 960 N CA 1.462 54.519 53.050 0.012 0.000 0.852 960 N CB 0.021 38.516 38.487 0.013 0.000 0.998 960 N HN 0.187 nan 8.380 nan 0.000 0.424 961 D N 0.319 120.725 120.400 0.009 0.000 2.097 961 D HA -0.125 4.522 4.640 0.011 0.000 0.195 961 D C 2.034 178.338 176.300 0.006 0.000 0.989 961 D CA 0.948 54.952 54.000 0.007 0.000 0.827 961 D CB -0.239 40.565 40.800 0.006 0.000 0.966 961 D HN 0.391 nan 8.370 nan 0.000 0.456 962 I N 0.988 121.562 120.570 0.007 0.000 2.099 962 I HA -0.284 3.893 4.170 0.011 0.000 0.239 962 I C 2.617 178.738 176.117 0.006 0.000 1.066 962 I CA 0.909 62.213 61.300 0.006 0.000 1.324 962 I CB -0.397 37.607 38.000 0.007 0.000 1.037 962 I HN -0.012 nan 8.210 nan 0.000 0.401 963 L N -0.006 121.222 121.223 0.007 0.000 2.051 963 L HA -0.300 4.047 4.340 0.011 0.000 0.214 963 L C 2.775 179.648 176.870 0.005 0.000 1.076 963 L CA 1.576 56.419 54.840 0.006 0.000 0.758 963 L CB -0.705 41.358 42.059 0.007 0.000 0.890 963 L HN 0.300 nan 8.230 nan 0.000 0.433 964 S N -0.320 115.383 115.700 0.005 0.000 2.351 964 S HA -0.209 4.268 4.470 0.011 0.000 0.220 964 S C 2.120 176.723 174.600 0.004 0.000 1.035 964 S CA 1.355 59.558 58.200 0.004 0.000 1.031 964 S CB -0.080 63.123 63.200 0.005 0.000 0.928 964 S HN 0.309 nan 8.310 nan 0.000 0.433 965 R N 0.403 120.905 120.500 0.004 0.000 2.097 965 R HA -0.109 4.238 4.340 0.011 0.000 0.236 965 R C 2.433 178.735 176.300 0.003 0.000 1.135 965 R CA 1.863 57.965 56.100 0.003 0.000 0.934 965 R CB -0.972 29.330 30.300 0.003 0.000 0.846 965 R HN 0.417 nan 8.270 nan 0.000 0.431 966 L N 0.856 122.081 121.223 0.003 0.000 2.034 966 L HA -0.308 4.039 4.340 0.011 0.000 0.217 966 L C 1.922 178.794 176.870 0.003 0.000 1.077 966 L CA 1.703 56.545 54.840 0.003 0.000 0.769 966 L CB -0.662 41.400 42.059 0.004 0.000 0.890 966 L HN 0.239 nan 8.230 nan 0.000 0.435 967 D N -0.154 120.248 120.400 0.003 0.000 2.127 967 D HA -0.221 4.426 4.640 0.011 0.000 0.190 967 D C 2.183 178.484 176.300 0.002 0.000 1.000 967 D CA 1.488 55.489 54.000 0.003 0.000 0.839 967 D CB -0.112 40.690 40.800 0.003 0.000 0.955 967 D HN 0.244 nan 8.370 nan 0.000 0.446 968 K N 0.119 120.521 120.400 0.002 0.000 2.032 968 K HA -0.120 4.207 4.320 0.011 0.000 0.209 968 K C 2.182 178.783 176.600 0.002 0.000 1.048 968 K CA 0.942 57.231 56.287 0.002 0.000 0.927 968 K CB -0.307 32.194 32.500 0.002 0.000 0.712 968 K HN 0.042 nan 8.250 nan 0.000 0.441 969 V N 1.901 121.816 119.914 0.002 0.000 2.261 969 V HA -0.240 3.887 4.120 0.011 0.000 0.246 969 V C 1.979 178.074 176.094 0.002 0.000 1.047 969 V CA 1.832 64.133 62.300 0.002 0.000 1.015 969 V CB -0.475 31.349 31.823 0.002 0.000 0.642 969 V HN 0.343 nan 8.190 nan 0.000 0.446 970 E N 0.170 120.371 120.200 0.002 0.000 2.265 970 E HA -0.157 4.200 4.350 0.011 0.000 0.196 970 E C 2.220 178.821 176.600 0.001 0.000 0.996 970 E CA 1.130 57.531 56.400 0.002 0.000 0.832 970 E CB -0.231 29.471 29.700 0.002 0.000 0.756 970 E HN 0.637 nan 8.360 nan 0.000 0.491 971 A N 1.549 124.370 122.820 0.001 0.000 1.855 971 A HA -0.170 4.157 4.320 0.011 0.000 0.213 971 A C 1.938 179.522 177.584 0.001 0.000 1.195 971 A CA 1.018 53.055 52.037 0.001 0.000 0.610 971 A CB -0.264 18.737 19.000 0.001 0.000 0.837 971 A HN 0.099 nan 8.150 nan 0.000 0.444 972 E N -0.062 120.138 120.200 0.001 0.000 2.058 972 E HA -0.064 4.293 4.350 0.011 0.000 0.194 972 E C 0.730 177.330 176.600 0.001 0.000 0.997 972 E CA 0.898 57.298 56.400 0.001 0.000 0.801 972 E CB -0.350 29.351 29.700 0.001 0.000 0.746 972 E HN 0.394 nan 8.360 nan 0.000 0.450 1148 G N 1.459 110.144 108.800 -0.192 0.000 2.348 1148 G HA2 0.415 4.382 3.960 0.011 0.000 0.312 1148 G HA3 0.415 4.382 3.960 0.011 0.000 0.312 1148 G C -0.480 174.308 174.900 -0.186 0.000 1.126 1148 G CA -0.272 44.736 45.100 -0.154 0.000 0.865 1148 G HN 0.587 nan 8.290 nan 0.000 0.474 1149 D N 0.468 120.816 120.400 -0.086 0.000 2.341 1149 D HA 0.219 4.866 4.640 0.011 0.000 0.245 1149 D C 1.045 177.324 176.300 -0.036 0.000 1.106 1149 D CA -0.424 53.555 54.000 -0.034 0.000 0.905 1149 D CB 1.006 41.812 40.800 0.009 0.000 1.202 1149 D HN 0.197 nan 8.370 nan 0.000 0.426 1150 I N 0.058 120.633 120.570 0.009 0.000 4.050 1150 I HA 0.200 4.377 4.170 0.011 0.000 0.327 1150 I C 1.527 177.664 176.117 0.034 0.000 1.473 1150 I CA -0.223 61.084 61.300 0.013 0.000 1.124 1150 I CB -0.550 37.465 38.000 0.026 0.000 1.129 1150 I HN 0.296 nan 8.210 nan 0.000 0.428 1151 S N 1.016 116.740 115.700 0.039 0.000 2.440 1151 S HA -0.106 4.371 4.470 0.011 0.000 0.240 1151 S C 1.930 176.543 174.600 0.022 0.000 1.014 1151 S CA 1.215 59.436 58.200 0.035 0.000 0.980 1151 S CB -1.278 61.942 63.200 0.033 0.000 0.775 1151 S HN 0.579 nan 8.310 nan 0.000 0.499 1152 G N 0.738 109.546 108.800 0.014 0.000 2.572 1152 G HA2 0.191 4.158 3.960 0.011 0.000 0.216 1152 G HA3 0.191 4.158 3.960 0.011 0.000 0.216 1152 G C 0.370 175.275 174.900 0.009 0.000 1.133 1152 G CA -0.150 44.955 45.100 0.009 0.000 0.791 1152 G HN 0.499 nan 8.290 nan 0.000 0.538 1153 I N 1.747 122.324 120.570 0.011 0.000 2.587 1153 I HA 0.114 4.291 4.170 0.011 0.000 0.284 1153 I C 0.134 176.259 176.117 0.013 0.000 1.134 1153 I CA -0.189 61.118 61.300 0.011 0.000 1.410 1153 I CB 0.613 38.621 38.000 0.014 0.000 1.392 1153 I HN 0.031 nan 8.210 nan 0.000 0.545 1154 N N 4.904 123.610 118.700 0.009 0.000 2.260 1154 N HA 0.661 5.407 4.740 0.011 0.000 0.293 1154 N C -1.432 174.083 175.510 0.007 0.000 1.058 1154 N CA -0.559 52.496 53.050 0.009 0.000 0.824 1154 N CB 2.251 40.742 38.487 0.008 0.000 1.551 1154 N HN 0.590 nan 8.380 nan 0.000 0.475 1155 A N 1.774 124.599 122.820 0.008 0.000 2.301 1155 A HA 0.554 4.881 4.320 0.011 0.000 0.312 1155 A C 0.220 177.807 177.584 0.005 0.000 1.182 1155 A CA -0.483 51.558 52.037 0.006 0.000 0.826 1155 A CB 0.460 19.465 19.000 0.007 0.000 1.134 1155 A HN 0.689 nan 8.150 nan 0.000 0.501 1156 S N 0.834 116.537 115.700 0.004 0.000 2.687 1156 S HA 0.746 5.223 4.470 0.011 0.000 0.283 1156 S C 0.106 174.707 174.600 0.003 0.000 1.170 1156 S CA -0.067 58.136 58.200 0.003 0.000 1.008 1156 S CB 1.146 64.348 63.200 0.003 0.000 1.026 1156 S HN 1.756 nan 8.310 nan 0.000 0.541 1157 V N -1.181 118.734 119.914 0.003 0.000 2.881 1157 V HA 0.883 5.010 4.120 0.011 0.000 0.316 1157 V C -0.043 176.053 176.094 0.002 0.000 1.070 1157 V CA -0.933 61.368 62.300 0.002 0.000 0.976 1157 V CB 1.313 33.137 31.823 0.002 0.000 1.038 1157 V HN 0.873 nan 8.190 nan 0.000 0.446 1158 V N 1.898 121.813 119.914 0.001 0.000 2.732 1158 V HA 0.656 4.783 4.120 0.011 0.000 0.310 1158 V C -0.680 175.415 176.094 0.001 0.000 1.053 1158 V CA -0.509 61.792 62.300 0.001 0.000 0.957 1158 V CB 1.823 33.646 31.823 0.001 0.000 1.018 1158 V HN 1.131 nan 8.190 nan 0.000 0.452 1159 N N 4.982 123.682 118.700 0.001 0.000 2.617 1159 N HA 0.350 5.096 4.740 0.011 0.000 0.263 1159 N C -0.288 175.222 175.510 0.000 0.000 1.074 1159 N CA -0.364 52.686 53.050 0.001 0.000 0.841 1159 N CB 1.248 39.736 38.487 0.001 0.000 1.221 1159 N HN 0.748 nan 8.380 nan 0.000 0.529 1160 I N 0.094 120.665 120.570 0.000 0.000 3.936 1160 I HA 0.305 4.482 4.170 0.011 0.000 0.330 1160 I C 1.345 177.462 176.117 -0.000 0.000 1.509 1160 I CA -0.328 60.972 61.300 -0.000 0.000 1.126 1160 I CB 0.747 38.747 38.000 -0.000 0.000 1.115 1160 I HN 0.160 nan 8.210 nan 0.000 0.424 1161 Q N 2.799 122.599 119.800 -0.000 0.000 2.152 1161 Q HA -0.243 4.104 4.340 0.011 0.000 0.206 1161 Q C 2.102 178.102 176.000 -0.000 0.000 0.985 1161 Q CA 2.306 58.109 55.803 -0.000 0.000 0.863 1161 Q CB -0.169 28.569 28.738 -0.000 0.000 0.904 1161 Q HN 0.706 nan 8.270 nan 0.000 0.422 1162 K N -0.374 120.026 120.400 0.000 0.000 2.097 1162 K HA -0.185 4.142 4.320 0.011 0.000 0.206 1162 K C 1.630 178.230 176.600 0.000 0.000 1.049 1162 K CA 1.608 57.895 56.287 0.000 0.000 0.933 1162 K CB -0.006 32.494 32.500 0.001 0.000 0.717 1162 K HN 0.145 nan 8.250 nan 0.000 0.442 1163 E N 0.678 120.878 120.200 -0.000 0.000 2.107 1163 E HA -0.069 4.288 4.350 0.011 0.000 0.191 1163 E C 1.869 178.468 176.600 -0.001 0.000 0.982 1163 E CA 1.114 57.514 56.400 -0.000 0.000 0.809 1163 E CB -0.007 29.692 29.700 -0.000 0.000 0.756 1163 E HN 0.317 nan 8.360 nan 0.000 0.459 1164 I N 1.315 121.885 120.570 -0.001 0.000 2.179 1164 I HA -0.276 3.901 4.170 0.011 0.000 0.242 1164 I C 1.454 177.570 176.117 -0.002 0.000 1.088 1164 I CA 1.194 62.493 61.300 -0.002 0.000 1.357 1164 I CB -0.215 37.784 38.000 -0.002 0.000 1.051 1164 I HN 0.088 nan 8.210 nan 0.000 0.409 1165 D N 0.326 120.725 120.400 -0.001 0.000 2.178 1165 D HA -0.202 4.445 4.640 0.011 0.000 0.201 1165 D C 2.174 178.473 176.300 -0.001 0.000 0.980 1165 D CA 1.024 55.024 54.000 -0.001 0.000 0.842 1165 D CB -0.297 40.502 40.800 -0.000 0.000 0.948 1165 D HN 0.233 nan 8.370 nan 0.000 0.472 1166 R N 0.389 120.889 120.500 -0.000 0.000 2.092 1166 R HA 0.008 4.355 4.340 0.011 0.000 0.231 1166 R C 2.355 178.655 176.300 -0.001 0.000 1.119 1166 R CA 0.576 56.676 56.100 -0.000 0.000 0.970 1166 R CB -0.207 30.093 30.300 0.000 0.000 0.864 1166 R HN 0.141 nan 8.270 nan 0.000 0.440 1167 L N 0.529 121.751 121.223 -0.002 0.000 2.046 1167 L HA -0.177 4.169 4.340 0.011 0.000 0.208 1167 L C 1.772 178.639 176.870 -0.005 0.000 1.077 1167 L CA 1.169 56.007 54.840 -0.004 0.000 0.747 1167 L CB -0.584 41.472 42.059 -0.005 0.000 0.896 1167 L HN 0.304 nan 8.230 nan 0.000 0.432 1168 N N -0.021 118.677 118.700 -0.004 0.000 2.188 1168 N HA -0.205 4.542 4.740 0.011 0.000 0.184 1168 N C 1.798 177.306 175.510 -0.003 0.000 1.018 1168 N CA 1.108 54.155 53.050 -0.004 0.000 0.858 1168 N CB -0.086 38.398 38.487 -0.004 0.000 0.989 1168 N HN 0.317 nan 8.380 nan 0.000 0.426 1169 E N 1.066 121.265 120.200 -0.002 0.000 2.072 1169 E HA -0.048 4.309 4.350 0.011 0.000 0.191 1169 E C 1.865 178.465 176.600 0.000 0.000 0.985 1169 E CA 0.647 57.047 56.400 -0.000 0.000 0.801 1169 E CB -0.165 29.536 29.700 0.001 0.000 0.750 1169 E HN -0.001 nan 8.360 nan 0.000 0.452 1170 V N 0.910 120.824 119.914 -0.001 0.000 2.407 1170 V HA -0.266 3.861 4.120 0.011 0.000 0.248 1170 V C 2.363 178.455 176.094 -0.005 0.000 1.055 1170 V CA 1.793 64.093 62.300 -0.001 0.000 1.049 1170 V CB -0.955 30.867 31.823 -0.001 0.000 0.662 1170 V HN 0.464 nan 8.190 nan 0.000 0.455 1171 A N -0.289 122.526 122.820 -0.008 0.000 1.877 1171 A HA -0.270 4.057 4.320 0.011 0.000 0.216 1171 A C 2.363 179.941 177.584 -0.011 0.000 1.186 1171 A CA 2.197 54.226 52.037 -0.013 0.000 0.620 1171 A CB -0.487 18.505 19.000 -0.014 0.000 0.822 1171 A HN 0.511 nan 8.150 nan 0.000 0.443 1172 K N -0.159 120.238 120.400 -0.006 0.000 2.097 1172 K HA -0.130 4.196 4.320 0.011 0.000 0.206 1172 K C 1.624 178.225 176.600 0.001 0.000 1.049 1172 K CA 1.630 57.915 56.287 -0.003 0.000 0.933 1172 K CB -0.293 32.206 32.500 -0.001 0.000 0.717 1172 K HN 0.662 nan 8.250 nan 0.000 0.442 1173 N N 0.414 119.116 118.700 0.003 0.000 2.396 1173 N HA -0.057 4.690 4.740 0.011 0.000 0.180 1173 N C 1.523 177.041 175.510 0.013 0.000 1.028 1173 N CA 0.233 53.288 53.050 0.009 0.000 0.893 1173 N CB 0.062 38.555 38.487 0.010 0.000 0.967 1173 N HN 0.141 nan 8.380 nan 0.000 0.440 1174 L N 1.009 122.236 121.223 0.005 0.000 2.353 1174 L HA -0.096 4.251 4.340 0.011 0.000 0.220 1174 L C 1.583 178.459 176.870 0.011 0.000 1.133 1174 L CA 0.537 55.380 54.840 0.005 0.000 0.798 1174 L CB -0.319 41.725 42.059 -0.025 0.000 0.922 1174 L HN 0.269 nan 8.230 nan 0.000 0.445 1175 N N 0.387 119.092 118.700 0.008 0.000 2.381 1175 N HA -0.162 4.585 4.740 0.011 0.000 0.182 1175 N C 1.283 176.812 175.510 0.032 0.000 1.025 1175 N CA 1.029 54.087 53.050 0.014 0.000 0.888 1175 N CB 0.059 38.551 38.487 0.008 0.000 0.965 1175 N HN 0.505 nan 8.380 nan 0.000 0.438 1176 E N -0.380 119.841 120.200 0.034 0.000 2.489 1176 E HA 0.131 4.487 4.350 0.011 0.000 0.193 1176 E C 0.547 177.184 176.600 0.062 0.000 1.057 1176 E CA 0.080 56.504 56.400 0.041 0.000 0.866 1176 E CB 0.297 30.015 29.700 0.030 0.000 0.916 1176 E HN 0.080 nan 8.360 nan 0.000 0.500 1177 S N 0.295 116.049 115.700 0.090 0.000 2.578 1177 S HA 0.202 4.679 4.470 0.011 0.000 0.231 1177 S C 0.448 175.213 174.600 0.274 0.000 0.994 1177 S CA -0.290 58.005 58.200 0.157 0.000 0.956 1177 S CB 0.385 63.692 63.200 0.178 0.000 0.870 1177 S HN 0.119 nan 8.310 nan 0.000 0.494 1178 L N 1.578 122.916 121.223 0.192 0.000 2.464 1178 L HA 0.361 4.708 4.340 0.011 0.000 0.264 1178 L C -0.064 176.926 176.870 0.200 0.000 1.199 1178 L CA -0.028 54.951 54.840 0.233 0.000 0.818 1178 L CB 0.421 42.547 42.059 0.111 0.000 1.102 1178 L HN 0.149 nan 8.230 nan 0.000 0.473 1179 I N 1.626 122.324 120.570 0.214 0.000 2.321 1179 I HA 0.127 4.304 4.170 0.011 0.000 0.291 1179 I C -0.781 175.372 176.117 0.061 0.000 0.998 1179 I CA -0.287 61.063 61.300 0.084 0.000 1.227 1179 I CB 1.234 39.245 38.000 0.017 0.000 1.368 1179 I HN 0.466 nan 8.210 nan 0.000 0.466 1180 D N 7.244 127.666 120.400 0.037 0.000 2.505 1180 D HA 0.244 4.891 4.640 0.011 0.000 0.242 1180 D C -0.246 176.071 176.300 0.029 0.000 1.136 1180 D CA -0.455 53.565 54.000 0.035 0.000 0.954 1180 D CB 0.939 41.759 40.800 0.033 0.000 1.002 1180 D HN 0.192 nan 8.370 nan 0.000 0.512 1181 L N 2.224 123.463 121.223 0.026 0.000 2.559 1181 L HA -0.019 4.328 4.340 0.011 0.000 0.274 1181 L C 0.512 177.424 176.870 0.069 0.000 1.205 1181 L CA 0.403 55.262 54.840 0.032 0.000 0.907 1181 L CB 0.351 42.412 42.059 0.004 0.000 1.153 1181 L HN 0.180 nan 8.230 nan 0.000 0.490 1182 Q N 4.994 124.843 119.800 0.082 0.000 2.281 1182 Q HA 0.086 4.433 4.340 0.011 0.000 0.267 1182 Q C -0.443 175.661 176.000 0.175 0.000 1.053 1182 Q CA 0.201 56.062 55.803 0.097 0.000 0.905 1182 Q CB 0.434 29.217 28.738 0.076 0.000 1.195 1182 Q HN 0.591 nan 8.270 nan 0.000 0.398 1183 E N 2.512 122.811 120.200 0.164 0.000 2.331 1183 E HA 0.273 4.629 4.350 0.011 0.000 0.272 1183 E C -0.404 176.249 176.600 0.088 0.000 1.036 1183 E CA -0.350 56.192 56.400 0.238 0.000 0.864 1183 E CB 0.978 30.793 29.700 0.192 0.000 1.035 1183 E HN 0.371 nan 8.360 nan 0.000 0.408 1184 L N 2.801 123.971 121.223 -0.087 0.000 2.264 1184 L HA 0.217 4.564 4.340 0.011 0.000 0.287 1184 L C 1.532 178.266 176.870 -0.226 0.000 1.039 1184 L CA -0.378 54.317 54.840 -0.241 0.000 0.829 1184 L CB 1.066 42.873 42.059 -0.422 0.000 1.211 1184 L HN 0.844 nan 8.230 nan 0.000 0.427 1185 G N 3.285 112.002 108.800 -0.139 0.000 2.505 1185 G HA2 -0.297 3.669 3.960 0.011 0.000 0.220 1185 G HA3 -0.297 3.669 3.960 0.011 0.000 0.220 1185 G C 1.421 176.206 174.900 -0.191 0.000 1.145 1185 G CA 0.863 45.893 45.100 -0.116 0.000 0.761 1185 G HN 0.804 nan 8.290 nan 0.000 0.571 1186 K N -0.586 119.612 120.400 -0.336 0.000 2.520 1186 K HA -0.102 4.224 4.320 0.011 0.000 0.197 1186 K C 1.178 177.379 176.600 -0.664 0.000 1.043 1186 K CA 1.308 57.284 56.287 -0.519 0.000 0.944 1186 K CB -0.326 31.759 32.500 -0.692 0.000 0.770 1186 K HN 0.569 nan 8.250 nan 0.000 0.480 1187 Y N 0.290 120.490 120.300 -0.167 0.000 2.499 1187 Y HA 0.247 4.803 4.550 0.009 0.000 0.253 1187 Y C 0.782 176.692 175.900 0.017 0.000 1.105 1187 Y CA -0.897 57.145 58.100 -0.096 0.000 1.240 1187 Y CB 0.755 39.096 38.460 -0.199 0.000 1.289 1187 Y HN -0.051 nan 8.280 nan 0.000 0.534 1188 E N 0.000 120.259 120.200 0.098 0.000 2.725 1188 E HA 0.000 4.357 4.350 0.011 0.000 0.291 1188 E CA 0.000 56.474 56.400 0.123 0.000 0.976 1188 E CB 0.000 29.756 29.700 0.094 0.000 0.812 1188 E HN 0.000 nan 8.360 nan 0.000 0.440