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_B DATA FIRST_RESID 892 DATA SEQUENCE GVTQNVLYEN QKQIANQFNK AISQIQESLT TTSTALGKLQ DVVNQNAQAL DATA SEQUENCE NTLVKQLSSN FGAISSVLND ILSRLDKVEA EVXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXLGDIS GINASVVNIQ KEIDRLNEVA KNLNESLIDL QELGKYE 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 892 G HA2 0.000 nan 3.960 nan 0.000 0.244 892 G HA3 0.000 4.008 3.960 0.080 0.000 0.244 892 G C 0.000 174.943 174.900 0.072 0.000 0.946 892 G CA 0.000 45.135 45.100 0.058 0.000 0.502 893 V N -0.242 119.699 119.914 0.044 0.000 2.591 893 V HA 0.084 4.252 4.120 0.080 0.000 0.249 893 V C 2.529 178.622 176.094 -0.002 0.000 1.053 893 V CA 2.808 65.124 62.300 0.027 0.000 1.068 893 V CB -1.276 30.558 31.823 0.018 0.000 0.689 893 V HN 0.381 nan 8.190 nan 0.000 0.462 894 T N 0.537 115.094 114.554 0.005 0.000 2.665 894 T HA -0.322 4.076 4.350 0.080 0.000 0.268 894 T C 1.922 176.611 174.700 -0.020 0.000 1.035 894 T CA 2.588 64.684 62.100 -0.006 0.000 1.151 894 T CB -0.373 68.499 68.868 0.005 0.000 0.862 894 T HN 0.564 nan 8.240 nan 0.000 0.438 895 Q N 0.944 120.745 119.800 0.003 0.000 2.170 895 Q HA -0.017 4.371 4.340 0.080 0.000 0.203 895 Q C 2.013 177.911 176.000 -0.171 0.000 0.976 895 Q CA 1.465 57.270 55.803 0.004 0.000 0.858 895 Q CB -0.309 28.499 28.738 0.117 0.000 0.907 895 Q HN 0.647 nan 8.270 nan 0.000 0.433 896 N N -1.591 116.966 118.700 -0.237 0.000 2.376 896 N HA -0.084 4.703 4.740 0.080 0.000 0.177 896 N C 1.209 176.552 175.510 -0.278 0.000 1.024 896 N CA 0.741 53.462 53.050 -0.547 0.000 0.893 896 N CB 0.340 38.681 38.487 -0.242 0.000 0.980 896 N HN 0.111 nan 8.380 nan 0.000 0.439 897 V N 1.378 121.212 119.914 -0.134 0.000 2.488 897 V HA -0.127 4.040 4.120 0.080 0.000 0.246 897 V C 2.261 178.311 176.094 -0.075 0.000 1.046 897 V CA 0.930 63.180 62.300 -0.083 0.000 1.053 897 V CB -0.369 31.426 31.823 -0.047 0.000 0.679 897 V HN 0.304 nan 8.190 nan 0.000 0.458 898 L N -1.023 120.162 121.223 -0.063 0.000 2.012 898 L HA -0.230 4.158 4.340 0.080 0.000 0.210 898 L C 2.531 179.386 176.870 -0.025 0.000 1.073 898 L CA 2.140 56.960 54.840 -0.034 0.000 0.748 898 L CB -0.725 41.328 42.059 -0.011 0.000 0.891 898 L HN 0.383 nan 8.230 nan 0.000 0.431 899 Y N 1.071 121.259 120.300 -0.186 0.000 2.181 899 Y HA -0.235 4.363 4.550 0.080 0.000 0.288 899 Y C 2.606 178.429 175.900 -0.128 0.000 1.146 899 Y CA 1.524 59.522 58.100 -0.170 0.000 1.164 899 Y CB -0.053 38.227 38.460 -0.301 0.000 0.982 899 Y HN 0.136 nan 8.280 nan 0.000 0.515 900 E N 0.217 120.317 120.200 -0.168 0.000 2.153 900 E HA -0.185 4.212 4.350 0.080 0.000 0.194 900 E C 1.835 178.327 176.600 -0.180 0.000 0.988 900 E CA 1.045 57.329 56.400 -0.194 0.000 0.811 900 E CB -0.487 29.157 29.700 -0.093 0.000 0.746 900 E HN 0.542 nan 8.360 nan 0.000 0.466 901 N N 1.026 119.647 118.700 -0.131 0.000 2.188 901 N HA -0.114 4.674 4.740 0.080 0.000 0.184 901 N C 1.802 177.241 175.510 -0.119 0.000 1.018 901 N CA 0.783 53.774 53.050 -0.099 0.000 0.858 901 N CB -0.138 38.310 38.487 -0.065 0.000 0.989 901 N HN 0.349 nan 8.380 nan 0.000 0.426 902 Q N 0.633 120.339 119.800 -0.158 0.000 2.079 902 Q HA -0.033 4.355 4.340 0.080 0.000 0.200 902 Q C 1.753 177.634 176.000 -0.198 0.000 0.974 902 Q CA 0.881 56.589 55.803 -0.158 0.000 0.840 902 Q CB 0.029 28.681 28.738 -0.143 0.000 0.898 902 Q HN 0.308 nan 8.270 nan 0.000 0.430 903 K N 0.844 121.053 120.400 -0.318 0.000 2.057 903 K HA -0.199 4.169 4.320 0.080 0.000 0.207 903 K C 2.057 178.578 176.600 -0.133 0.000 1.049 903 K CA 1.122 57.252 56.287 -0.261 0.000 0.931 903 K CB -0.146 32.151 32.500 -0.339 0.000 0.714 903 K HN 0.303 nan 8.250 nan 0.000 0.440 904 Q N 1.022 120.753 119.800 -0.115 0.000 2.016 904 Q HA -0.129 4.259 4.340 0.080 0.000 0.200 904 Q C 2.211 178.193 176.000 -0.029 0.000 0.978 904 Q CA 1.156 56.923 55.803 -0.059 0.000 0.833 904 Q CB -0.085 28.622 28.738 -0.051 0.000 0.895 904 Q HN 0.241 nan 8.270 nan 0.000 0.427 905 I N 1.012 121.559 120.570 -0.038 0.000 2.113 905 I HA -0.353 3.865 4.170 0.080 0.000 0.242 905 I C 2.509 178.643 176.117 0.028 0.000 1.064 905 I CA 1.391 62.684 61.300 -0.011 0.000 1.320 905 I CB -0.522 37.450 38.000 -0.046 0.000 1.028 905 I HN 0.324 nan 8.210 nan 0.000 0.406 906 A N 0.651 123.468 122.820 -0.005 0.000 1.898 906 A HA -0.192 4.176 4.320 0.080 0.000 0.216 906 A C 2.094 179.732 177.584 0.091 0.000 1.181 906 A CA 1.776 53.837 52.037 0.039 0.000 0.620 906 A CB -0.634 18.360 19.000 -0.011 0.000 0.819 906 A HN 0.426 nan 8.150 nan 0.000 0.442 907 N N -0.189 118.532 118.700 0.035 0.000 2.084 907 N HA -0.137 4.651 4.740 0.080 0.000 0.190 907 N C 1.869 177.405 175.510 0.045 0.000 1.030 907 N CA 1.401 54.469 53.050 0.031 0.000 0.849 907 N CB -0.348 38.139 38.487 -0.000 0.000 1.012 907 N HN 0.454 nan 8.380 nan 0.000 0.423 908 Q N 0.120 119.951 119.800 0.051 0.000 2.079 908 Q HA -0.067 4.320 4.340 0.080 0.000 0.200 908 Q C 1.970 178.014 176.000 0.073 0.000 0.974 908 Q CA 0.712 56.543 55.803 0.047 0.000 0.840 908 Q CB -0.697 28.068 28.738 0.044 0.000 0.898 908 Q HN 0.388 nan 8.270 nan 0.000 0.430 909 F N 2.709 122.646 119.950 -0.021 0.000 2.046 909 F HA -0.217 4.358 4.527 0.080 0.000 0.297 909 F C 1.804 177.596 175.800 -0.013 0.000 1.123 909 F CA 1.501 59.491 58.000 -0.016 0.000 1.199 909 F CB -0.354 38.636 39.000 -0.017 0.000 0.972 909 F HN 0.083 nan 8.300 nan 0.000 0.474 910 N N 0.922 119.670 118.700 0.079 0.000 2.149 910 N HA -0.243 4.545 4.740 0.080 0.000 0.188 910 N C 1.913 177.355 175.510 -0.114 0.000 1.019 910 N CA 1.588 54.612 53.050 -0.042 0.000 0.857 910 N CB -0.619 37.910 38.487 0.072 0.000 0.997 910 N HN 0.440 nan 8.380 nan 0.000 0.426 911 K N 0.954 121.314 120.400 -0.067 0.000 2.057 911 K HA -0.031 4.337 4.320 0.080 0.000 0.207 911 K C 1.948 178.483 176.600 -0.108 0.000 1.049 911 K CA 1.264 57.511 56.287 -0.066 0.000 0.931 911 K CB -0.061 32.418 32.500 -0.034 0.000 0.714 911 K HN 0.093 nan 8.250 nan 0.000 0.440 912 A N 1.565 124.293 122.820 -0.153 0.000 1.902 912 A HA -0.125 4.243 4.320 0.080 0.000 0.217 912 A C 2.043 179.486 177.584 -0.236 0.000 1.181 912 A CA 1.228 53.158 52.037 -0.178 0.000 0.623 912 A CB -0.459 18.428 19.000 -0.188 0.000 0.818 912 A HN 0.293 nan 8.150 nan 0.000 0.443 913 I N -0.131 120.214 120.570 -0.375 0.000 2.163 913 I HA -0.191 4.027 4.170 0.080 0.000 0.243 913 I C 2.753 178.764 176.117 -0.177 0.000 1.085 913 I CA 1.932 63.030 61.300 -0.337 0.000 1.347 913 I CB -1.422 36.321 38.000 -0.429 0.000 1.044 913 I HN 0.392 nan 8.210 nan 0.000 0.408 914 S N 0.052 115.668 115.700 -0.140 0.000 2.370 914 S HA -0.217 4.301 4.470 0.080 0.000 0.226 914 S C 1.949 176.505 174.600 -0.073 0.000 1.033 914 S CA 1.319 59.469 58.200 -0.084 0.000 1.011 914 S CB -0.043 63.120 63.200 -0.063 0.000 0.852 914 S HN 0.423 nan 8.310 nan 0.000 0.457 915 Q N 0.316 120.069 119.800 -0.080 0.000 2.084 915 Q HA -0.073 4.315 4.340 0.080 0.000 0.202 915 Q C 2.287 178.250 176.000 -0.061 0.000 0.978 915 Q CA 1.461 57.226 55.803 -0.063 0.000 0.844 915 Q CB -0.458 28.243 28.738 -0.062 0.000 0.898 915 Q HN 0.620 nan 8.270 nan 0.000 0.426 916 I N 0.917 121.439 120.570 -0.080 0.000 2.226 916 I HA -0.317 3.901 4.170 0.080 0.000 0.245 916 I C 2.515 178.599 176.117 -0.054 0.000 1.100 916 I CA 1.204 62.462 61.300 -0.069 0.000 1.374 916 I CB -0.272 37.675 38.000 -0.089 0.000 1.057 916 I HN 0.246 nan 8.210 nan 0.000 0.413 917 Q N 0.340 120.105 119.800 -0.058 0.000 2.061 917 Q HA -0.297 4.090 4.340 0.080 0.000 0.204 917 Q C 2.138 178.118 176.000 -0.032 0.000 0.984 917 Q CA 2.013 57.791 55.803 -0.042 0.000 0.846 917 Q CB -0.257 28.455 28.738 -0.042 0.000 0.902 917 Q HN 0.376 nan 8.270 nan 0.000 0.421 918 E N 0.906 121.085 120.200 -0.034 0.000 2.097 918 E HA -0.218 4.180 4.350 0.080 0.000 0.196 918 E C 1.961 178.547 176.600 -0.023 0.000 1.000 918 E CA 1.941 58.325 56.400 -0.027 0.000 0.804 918 E CB -0.268 29.415 29.700 -0.027 0.000 0.740 918 E HN 0.311 nan 8.360 nan 0.000 0.454 919 S N -0.410 115.273 115.700 -0.027 0.000 2.383 919 S HA -0.087 4.431 4.470 0.080 0.000 0.227 919 S C 2.127 176.716 174.600 -0.019 0.000 1.026 919 S CA 1.004 59.191 58.200 -0.022 0.000 0.981 919 S CB -0.519 62.666 63.200 -0.025 0.000 0.818 919 S HN 0.361 nan 8.310 nan 0.000 0.472 920 L N 1.080 122.291 121.223 -0.021 0.000 2.027 920 L HA -0.074 4.314 4.340 0.080 0.000 0.206 920 L C 3.029 179.891 176.870 -0.013 0.000 1.074 920 L CA 1.720 56.550 54.840 -0.017 0.000 0.745 920 L CB -1.216 40.832 42.059 -0.018 0.000 0.898 920 L HN 0.379 nan 8.230 nan 0.000 0.433 921 T N -1.409 113.137 114.554 -0.014 0.000 2.788 921 T HA -0.181 4.217 4.350 0.080 0.000 0.268 921 T C 1.869 176.562 174.700 -0.010 0.000 1.044 921 T CA 1.856 63.949 62.100 -0.012 0.000 1.139 921 T CB -0.280 68.581 68.868 -0.012 0.000 0.867 921 T HN 0.328 nan 8.240 nan 0.000 0.454 922 T N 1.751 116.298 114.554 -0.012 0.000 2.777 922 T HA -0.098 4.300 4.350 0.080 0.000 0.266 922 T C 2.323 177.018 174.700 -0.009 0.000 1.040 922 T CA 1.573 63.667 62.100 -0.010 0.000 1.141 922 T CB -0.628 68.233 68.868 -0.011 0.000 0.868 922 T HN 0.398 nan 8.240 nan 0.000 0.444 923 T N 2.251 116.799 114.554 -0.009 0.000 2.674 923 T HA -0.144 4.254 4.350 0.080 0.000 0.265 923 T C 2.496 177.192 174.700 -0.006 0.000 1.039 923 T CA 1.771 63.866 62.100 -0.008 0.000 1.150 923 T CB -0.585 68.278 68.868 -0.008 0.000 0.864 923 T HN 0.610 nan 8.240 nan 0.000 0.427 924 S N 1.299 116.995 115.700 -0.007 0.000 2.370 924 S HA -0.182 4.335 4.470 0.080 0.000 0.226 924 S C 2.154 176.751 174.600 -0.005 0.000 1.033 924 S CA 1.846 60.042 58.200 -0.005 0.000 1.011 924 S CB -1.247 61.950 63.200 -0.005 0.000 0.852 924 S HN 0.474 nan 8.310 nan 0.000 0.457 925 T N 2.712 117.263 114.554 -0.005 0.000 2.708 925 T HA 0.082 4.480 4.350 0.080 0.000 0.266 925 T C 2.262 176.960 174.700 -0.004 0.000 1.037 925 T CA 1.448 63.545 62.100 -0.005 0.000 1.146 925 T CB -0.905 67.959 68.868 -0.005 0.000 0.865 925 T HN 0.651 nan 8.240 nan 0.000 0.435 926 A N 1.210 124.027 122.820 -0.005 0.000 1.902 926 A HA 0.007 4.375 4.320 0.080 0.000 0.217 926 A C 2.329 179.911 177.584 -0.003 0.000 1.181 926 A CA 1.201 53.236 52.037 -0.004 0.000 0.623 926 A CB -0.901 18.096 19.000 -0.005 0.000 0.818 926 A HN 0.465 nan 8.150 nan 0.000 0.443 927 L N -0.759 120.462 121.223 -0.003 0.000 2.046 927 L HA -0.156 4.232 4.340 0.080 0.000 0.208 927 L C 2.836 179.704 176.870 -0.002 0.000 1.077 927 L CA 1.142 55.981 54.840 -0.003 0.000 0.747 927 L CB -0.795 41.262 42.059 -0.003 0.000 0.896 927 L HN 0.514 nan 8.230 nan 0.000 0.432 928 G N -0.150 108.648 108.800 -0.003 0.000 2.418 928 G HA2 -0.240 3.768 3.960 0.080 0.000 0.217 928 G HA3 -0.240 3.768 3.960 0.080 0.000 0.217 928 G C 1.681 176.580 174.900 -0.002 0.000 1.158 928 G CA 0.537 45.635 45.100 -0.002 0.000 0.771 928 G HN 0.308 nan 8.290 nan 0.000 0.545 929 K N -0.173 120.226 120.400 -0.002 0.000 2.097 929 K HA 0.108 4.476 4.320 0.080 0.000 0.205 929 K C 2.489 179.088 176.600 -0.001 0.000 1.050 929 K CA 0.561 56.846 56.287 -0.002 0.000 0.938 929 K CB -0.236 32.263 32.500 -0.002 0.000 0.718 929 K HN 0.267 nan 8.250 nan 0.000 0.442 930 L N 1.029 122.251 121.223 -0.002 0.000 2.027 930 L HA -0.227 4.161 4.340 0.080 0.000 0.206 930 L C 2.880 179.750 176.870 -0.001 0.000 1.074 930 L CA 1.325 56.165 54.840 -0.001 0.000 0.745 930 L CB -0.485 41.574 42.059 -0.001 0.000 0.898 930 L HN 0.303 nan 8.230 nan 0.000 0.433 931 Q N 0.276 120.076 119.800 -0.001 0.000 2.077 931 Q HA -0.277 4.111 4.340 0.080 0.000 0.206 931 Q C 1.753 177.753 176.000 -0.000 0.000 0.989 931 Q CA 2.270 58.072 55.803 -0.000 0.000 0.853 931 Q CB -0.008 28.730 28.738 -0.001 0.000 0.907 931 Q HN 0.432 nan 8.270 nan 0.000 0.418 932 D N -0.312 120.087 120.400 -0.001 0.000 2.087 932 D HA -0.163 4.525 4.640 0.080 0.000 0.192 932 D C 2.024 178.324 176.300 -0.000 0.000 0.993 932 D CA 1.665 55.665 54.000 -0.000 0.000 0.828 932 D CB -0.377 40.422 40.800 -0.001 0.000 0.968 932 D HN 0.181 nan 8.370 nan 0.000 0.448 933 V N 0.646 120.560 119.914 -0.000 0.000 2.295 933 V HA -0.204 3.964 4.120 0.080 0.000 0.246 933 V C 2.696 178.790 176.094 0.001 0.000 1.049 933 V CA 1.038 63.338 62.300 0.000 0.000 1.024 933 V CB -0.527 31.296 31.823 -0.000 0.000 0.648 933 V HN 0.048 nan 8.190 nan 0.000 0.447 934 V N 0.826 120.741 119.914 0.001 0.000 2.287 934 V HA -0.279 3.888 4.120 0.080 0.000 0.248 934 V C 2.344 178.439 176.094 0.001 0.000 1.053 934 V CA 2.364 64.665 62.300 0.001 0.000 1.027 934 V CB -0.834 30.990 31.823 0.001 0.000 0.646 934 V HN 0.583 nan 8.190 nan 0.000 0.447 935 N N -0.247 118.454 118.700 0.001 0.000 2.216 935 N HA -0.139 4.649 4.740 0.080 0.000 0.183 935 N C 1.912 177.423 175.510 0.001 0.000 1.017 935 N CA 1.158 54.209 53.050 0.001 0.000 0.861 935 N CB -0.300 38.188 38.487 0.001 0.000 0.986 935 N HN 0.598 nan 8.380 nan 0.000 0.428 936 Q N 0.272 120.072 119.800 0.001 0.000 2.167 936 Q HA 0.021 4.409 4.340 0.080 0.000 0.202 936 Q C 1.074 177.075 176.000 0.001 0.000 0.970 936 Q CA 0.823 56.626 55.803 0.001 0.000 0.855 936 Q CB -0.044 28.694 28.738 0.000 0.000 0.911 936 Q HN 0.343 nan 8.270 nan 0.000 0.438 937 N N 0.505 119.206 118.700 0.002 0.000 2.331 937 N HA -0.055 4.733 4.740 0.080 0.000 0.180 937 N C 1.455 176.968 175.510 0.004 0.000 1.019 937 N CA 1.080 54.131 53.050 0.003 0.000 0.881 937 N CB -0.187 38.302 38.487 0.003 0.000 0.972 937 N HN 0.222 nan 8.380 nan 0.000 0.435 938 A N 0.836 123.658 122.820 0.003 0.000 1.873 938 A HA -0.109 4.259 4.320 0.080 0.000 0.215 938 A C 2.106 179.693 177.584 0.004 0.000 1.186 938 A CA 1.042 53.081 52.037 0.004 0.000 0.616 938 A CB -0.411 18.591 19.000 0.004 0.000 0.823 938 A HN 0.110 nan 8.150 nan 0.000 0.442 939 Q N -0.585 119.217 119.800 0.003 0.000 2.170 939 Q HA -0.093 4.295 4.340 0.080 0.000 0.203 939 Q C 2.331 178.333 176.000 0.003 0.000 0.976 939 Q CA 1.423 57.228 55.803 0.003 0.000 0.858 939 Q CB -0.454 28.285 28.738 0.002 0.000 0.907 939 Q HN 0.653 nan 8.270 nan 0.000 0.433 940 A N 0.393 123.215 122.820 0.003 0.000 1.929 940 A HA -0.136 4.232 4.320 0.080 0.000 0.216 940 A C 2.048 179.635 177.584 0.005 0.000 1.176 940 A CA 1.003 53.042 52.037 0.003 0.000 0.628 940 A CB -0.492 18.509 19.000 0.002 0.000 0.816 940 A HN 0.345 nan 8.150 nan 0.000 0.444 941 L N 0.406 121.633 121.223 0.007 0.000 2.056 941 L HA -0.115 4.273 4.340 0.080 0.000 0.207 941 L C 1.715 178.592 176.870 0.012 0.000 1.078 941 L CA 2.120 56.966 54.840 0.010 0.000 0.749 941 L CB -0.787 41.278 42.059 0.010 0.000 0.901 941 L HN 0.308 nan 8.230 nan 0.000 0.433 942 N N -1.006 117.700 118.700 0.009 0.000 2.188 942 N HA -0.119 4.668 4.740 0.080 0.000 0.184 942 N C 1.703 177.218 175.510 0.009 0.000 1.018 942 N CA 1.734 54.790 53.050 0.010 0.000 0.858 942 N CB -0.573 37.919 38.487 0.008 0.000 0.989 942 N HN 0.378 nan 8.380 nan 0.000 0.426 943 T N 1.806 116.363 114.554 0.005 0.000 2.788 943 T HA -0.092 4.306 4.350 0.080 0.000 0.268 943 T C 1.956 176.656 174.700 0.001 0.000 1.044 943 T CA 0.580 62.681 62.100 0.002 0.000 1.139 943 T CB -0.267 68.601 68.868 -0.001 0.000 0.867 943 T HN 0.100 nan 8.240 nan 0.000 0.454 944 L N 1.379 122.605 121.223 0.004 0.000 1.994 944 L HA -0.017 4.371 4.340 0.080 0.000 0.208 944 L C 2.439 179.316 176.870 0.012 0.000 1.071 944 L CA 1.537 56.380 54.840 0.004 0.000 0.745 944 L CB -0.882 41.182 42.059 0.009 0.000 0.892 944 L HN 0.055 nan 8.230 nan 0.000 0.431 945 V N 0.396 120.324 119.914 0.023 0.000 2.282 945 V HA -0.374 3.794 4.120 0.080 0.000 0.249 945 V C 2.730 178.844 176.094 0.033 0.000 1.057 945 V CA 2.291 64.614 62.300 0.038 0.000 1.032 945 V CB -0.877 30.967 31.823 0.035 0.000 0.645 945 V HN 0.578 nan 8.190 nan 0.000 0.447 946 K N -0.311 120.100 120.400 0.018 0.000 2.044 946 K HA -0.330 4.038 4.320 0.080 0.000 0.210 946 K C 2.289 178.890 176.600 0.001 0.000 1.049 946 K CA 2.415 58.709 56.287 0.012 0.000 0.927 946 K CB -0.138 32.365 32.500 0.005 0.000 0.713 946 K HN 0.433 nan 8.250 nan 0.000 0.443 947 Q N 0.863 120.656 119.800 -0.012 0.000 2.123 947 Q HA -0.019 4.368 4.340 0.080 0.000 0.199 947 Q C 2.061 178.021 176.000 -0.067 0.000 0.966 947 Q CA 1.232 57.014 55.803 -0.036 0.000 0.845 947 Q CB -0.148 28.565 28.738 -0.041 0.000 0.907 947 Q HN 0.396 nan 8.270 nan 0.000 0.439 948 L N -0.242 120.949 121.223 -0.053 0.000 2.042 948 L HA -0.186 4.201 4.340 0.080 0.000 0.210 948 L C 2.509 179.358 176.870 -0.036 0.000 1.076 948 L CA 1.496 56.274 54.840 -0.104 0.000 0.749 948 L CB -0.685 41.399 42.059 0.041 0.000 0.893 948 L HN 0.273 nan 8.230 nan 0.000 0.432 949 S N -0.964 114.781 115.700 0.076 0.000 2.370 949 S HA -0.241 4.277 4.470 0.080 0.000 0.226 949 S C 2.311 176.952 174.600 0.068 0.000 1.033 949 S CA 1.793 60.072 58.200 0.130 0.000 1.011 949 S CB -0.208 63.043 63.200 0.085 0.000 0.852 949 S HN 0.470 nan 8.310 nan 0.000 0.457 950 S N 1.381 117.083 115.700 0.002 0.000 2.370 950 S HA -0.138 4.380 4.470 0.080 0.000 0.226 950 S C 1.836 176.402 174.600 -0.056 0.000 1.033 950 S CA 1.715 59.904 58.200 -0.019 0.000 1.011 950 S CB -0.788 62.393 63.200 -0.031 0.000 0.852 950 S HN 0.648 nan 8.310 nan 0.000 0.457 951 N N 0.803 119.409 118.700 -0.157 0.000 2.084 951 N HA 0.006 4.794 4.740 0.080 0.000 0.190 951 N C 1.460 176.836 175.510 -0.224 0.000 1.030 951 N CA 1.552 54.446 53.050 -0.260 0.000 0.849 951 N CB -0.770 37.437 38.487 -0.466 0.000 1.012 951 N HN 0.553 nan 8.380 nan 0.000 0.423 952 F N 0.508 120.458 119.950 -0.000 0.000 2.234 952 F HA 0.028 4.555 4.527 -0.000 0.000 0.299 952 F C 2.466 178.266 175.800 -0.000 0.000 1.087 952 F CA 0.621 58.621 58.000 -0.000 0.000 1.340 952 F CB -0.464 38.536 39.000 -0.000 0.000 1.031 952 F HN 0.095 nan 8.300 nan 0.000 0.500 953 G N 0.074 108.965 108.800 0.151 0.000 2.433 953 G HA2 -0.231 3.777 3.960 0.080 0.000 0.216 953 G HA3 -0.231 3.777 3.960 0.080 0.000 0.216 953 G C 1.894 176.829 174.900 0.059 0.000 1.186 953 G CA 0.852 46.005 45.100 0.089 0.000 0.779 953 G HN 0.408 nan 8.290 nan 0.000 0.543 954 A N 0.777 123.616 122.820 0.030 0.000 1.883 954 A HA 0.006 4.374 4.320 0.080 0.000 0.217 954 A C 2.429 180.027 177.584 0.024 0.000 1.186 954 A CA 1.425 53.469 52.037 0.013 0.000 0.624 954 A CB -0.450 18.542 19.000 -0.014 0.000 0.822 954 A HN 0.373 nan 8.150 nan 0.000 0.444 955 I N 0.794 121.386 120.570 0.037 0.000 2.208 955 I HA -0.297 3.921 4.170 0.080 0.000 0.245 955 I C 2.873 179.028 176.117 0.064 0.000 1.097 955 I CA 1.782 63.115 61.300 0.055 0.000 1.363 955 I CB -0.245 37.817 38.000 0.103 0.000 1.051 955 I HN 0.537 nan 8.210 nan 0.000 0.413 956 S N -0.957 114.791 115.700 0.080 0.000 2.423 956 S HA -0.165 4.353 4.470 0.080 0.000 0.231 956 S C 2.069 176.692 174.600 0.038 0.000 1.014 956 S CA 1.315 59.550 58.200 0.059 0.000 0.965 956 S CB -0.363 62.874 63.200 0.061 0.000 0.785 956 S HN 0.417 nan 8.310 nan 0.000 0.495 957 S N 1.013 116.733 115.700 0.034 0.000 2.357 957 S HA -0.029 4.489 4.470 0.080 0.000 0.221 957 S C 1.870 176.481 174.600 0.018 0.000 1.031 957 S CA 1.240 59.454 58.200 0.023 0.000 0.982 957 S CB -0.655 62.557 63.200 0.019 0.000 0.853 957 S HN 0.428 nan 8.310 nan 0.000 0.458 958 V N 2.413 122.338 119.914 0.018 0.000 2.343 958 V HA -0.131 4.037 4.120 0.080 0.000 0.247 958 V C 2.408 178.511 176.094 0.016 0.000 1.051 958 V CA 1.720 64.028 62.300 0.014 0.000 1.036 958 V CB -0.768 31.063 31.823 0.012 0.000 0.654 958 V HN 0.469 nan 8.190 nan 0.000 0.451 959 L N 0.429 121.665 121.223 0.021 0.000 2.191 959 L HA -0.176 4.212 4.340 0.080 0.000 0.212 959 L C 2.399 179.278 176.870 0.015 0.000 1.103 959 L CA 1.833 56.685 54.840 0.020 0.000 0.769 959 L CB -0.655 41.419 42.059 0.026 0.000 0.908 959 L HN 0.471 nan 8.230 nan 0.000 0.438 960 N N -0.137 118.572 118.700 0.016 0.000 2.171 960 N HA -0.185 4.603 4.740 0.080 0.000 0.184 960 N C 1.503 177.019 175.510 0.010 0.000 1.021 960 N CA 1.266 54.323 53.050 0.012 0.000 0.854 960 N CB 0.069 38.563 38.487 0.013 0.000 0.994 960 N HN 0.150 nan 8.380 nan 0.000 0.426 961 D N 0.383 120.789 120.400 0.010 0.000 2.097 961 D HA -0.127 4.560 4.640 0.080 0.000 0.195 961 D C 2.004 178.308 176.300 0.007 0.000 0.989 961 D CA 0.972 54.976 54.000 0.008 0.000 0.827 961 D CB -0.231 40.573 40.800 0.007 0.000 0.966 961 D HN 0.394 nan 8.370 nan 0.000 0.456 962 I N 0.894 121.468 120.570 0.008 0.000 2.099 962 I HA -0.272 3.946 4.170 0.080 0.000 0.239 962 I C 2.586 178.707 176.117 0.006 0.000 1.066 962 I CA 0.843 62.147 61.300 0.007 0.000 1.324 962 I CB -0.348 37.657 38.000 0.008 0.000 1.037 962 I HN -0.017 nan 8.210 nan 0.000 0.401 963 L N -0.063 121.164 121.223 0.007 0.000 2.043 963 L HA -0.287 4.101 4.340 0.080 0.000 0.212 963 L C 2.768 179.641 176.870 0.005 0.000 1.075 963 L CA 1.492 56.336 54.840 0.006 0.000 0.752 963 L CB -0.718 41.345 42.059 0.007 0.000 0.891 963 L HN 0.290 nan 8.230 nan 0.000 0.432 964 S N -0.237 115.466 115.700 0.005 0.000 2.351 964 S HA -0.220 4.298 4.470 0.080 0.000 0.220 964 S C 2.124 176.726 174.600 0.004 0.000 1.035 964 S CA 1.427 59.629 58.200 0.004 0.000 1.031 964 S CB -0.089 63.113 63.200 0.005 0.000 0.928 964 S HN 0.308 nan 8.310 nan 0.000 0.433 965 R N 0.401 120.903 120.500 0.004 0.000 2.115 965 R HA -0.124 4.263 4.340 0.080 0.000 0.239 965 R C 2.435 178.736 176.300 0.003 0.000 1.133 965 R CA 1.908 58.010 56.100 0.003 0.000 0.935 965 R CB -0.994 29.308 30.300 0.003 0.000 0.853 965 R HN 0.420 nan 8.270 nan 0.000 0.433 966 L N 0.831 122.056 121.223 0.003 0.000 2.034 966 L HA -0.311 4.077 4.340 0.080 0.000 0.217 966 L C 1.939 178.810 176.870 0.003 0.000 1.077 966 L CA 1.715 56.557 54.840 0.003 0.000 0.769 966 L CB -0.665 41.396 42.059 0.004 0.000 0.890 966 L HN 0.245 nan 8.230 nan 0.000 0.435 967 D N -0.177 120.225 120.400 0.003 0.000 2.127 967 D HA -0.219 4.469 4.640 0.080 0.000 0.190 967 D C 2.187 178.488 176.300 0.002 0.000 1.000 967 D CA 1.471 55.473 54.000 0.002 0.000 0.839 967 D CB -0.109 40.693 40.800 0.003 0.000 0.955 967 D HN 0.247 nan 8.370 nan 0.000 0.446 968 K N 0.126 120.528 120.400 0.002 0.000 2.032 968 K HA -0.119 4.249 4.320 0.080 0.000 0.209 968 K C 2.187 178.788 176.600 0.002 0.000 1.048 968 K CA 0.948 57.237 56.287 0.002 0.000 0.927 968 K CB -0.317 32.184 32.500 0.002 0.000 0.712 968 K HN 0.042 nan 8.250 nan 0.000 0.441 969 V N 1.927 121.842 119.914 0.002 0.000 2.261 969 V HA -0.244 3.924 4.120 0.080 0.000 0.246 969 V C 1.980 178.075 176.094 0.002 0.000 1.047 969 V CA 1.847 64.148 62.300 0.002 0.000 1.015 969 V CB -0.487 31.338 31.823 0.002 0.000 0.642 969 V HN 0.346 nan 8.190 nan 0.000 0.446 970 E N 0.169 120.370 120.200 0.002 0.000 2.265 970 E HA -0.160 4.238 4.350 0.080 0.000 0.196 970 E C 2.211 178.811 176.600 0.001 0.000 0.996 970 E CA 1.127 57.528 56.400 0.002 0.000 0.832 970 E CB -0.234 29.467 29.700 0.002 0.000 0.756 970 E HN 0.639 nan 8.360 nan 0.000 0.491 971 A N 1.564 124.385 122.820 0.001 0.000 1.855 971 A HA -0.170 4.198 4.320 0.080 0.000 0.213 971 A C 1.940 179.525 177.584 0.001 0.000 1.195 971 A CA 1.014 53.051 52.037 0.001 0.000 0.610 971 A CB -0.271 18.729 19.000 0.001 0.000 0.837 971 A HN 0.099 nan 8.150 nan 0.000 0.444 972 E N -0.043 120.157 120.200 0.001 0.000 2.058 972 E HA -0.069 4.329 4.350 0.080 0.000 0.194 972 E C 0.744 177.345 176.600 0.001 0.000 0.997 972 E CA 0.923 57.323 56.400 0.001 0.000 0.801 972 E CB -0.371 29.330 29.700 0.001 0.000 0.746 972 E HN 0.394 nan 8.360 nan 0.000 0.450 1148 G N 1.282 109.967 108.800 -0.192 0.000 2.372 1148 G HA2 0.378 4.386 3.960 0.080 0.000 0.283 1148 G HA3 0.378 4.386 3.960 0.080 0.000 0.283 1148 G C -0.422 174.382 174.900 -0.161 0.000 1.177 1148 G CA -0.215 44.796 45.100 -0.147 0.000 0.842 1148 G HN 0.582 nan 8.290 nan 0.000 0.503 1149 D N 0.530 120.892 120.400 -0.062 0.000 2.345 1149 D HA 0.228 4.916 4.640 0.080 0.000 0.247 1149 D C 1.020 177.319 176.300 -0.001 0.000 1.108 1149 D CA -0.538 53.462 54.000 -0.000 0.000 0.894 1149 D CB 1.076 41.892 40.800 0.026 0.000 1.203 1149 D HN 0.177 nan 8.370 nan 0.000 0.430 1150 I N 0.417 121.015 120.570 0.047 0.000 4.009 1150 I HA 0.194 4.411 4.170 0.080 0.000 0.331 1150 I C 1.572 177.718 176.117 0.048 0.000 1.462 1150 I CA -0.253 61.071 61.300 0.041 0.000 1.117 1150 I CB -0.660 37.378 38.000 0.063 0.000 1.091 1150 I HN 0.299 nan 8.210 nan 0.000 0.410 1151 S N 1.105 116.835 115.700 0.050 0.000 2.420 1151 S HA -0.128 4.390 4.470 0.080 0.000 0.237 1151 S C 1.981 176.597 174.600 0.026 0.000 1.023 1151 S CA 1.265 59.489 58.200 0.040 0.000 0.991 1151 S CB -1.376 61.846 63.200 0.036 0.000 0.792 1151 S HN 0.571 nan 8.310 nan 0.000 0.488 1152 G N 0.962 109.774 108.800 0.020 0.000 2.484 1152 G HA2 0.139 4.147 3.960 0.080 0.000 0.218 1152 G HA3 0.139 4.147 3.960 0.080 0.000 0.218 1152 G C 0.415 175.323 174.900 0.013 0.000 1.130 1152 G CA 0.004 45.112 45.100 0.013 0.000 0.784 1152 G HN 0.509 nan 8.290 nan 0.000 0.543 1153 I N 1.653 122.233 120.570 0.017 0.000 2.587 1153 I HA 0.098 4.316 4.170 0.080 0.000 0.284 1153 I C 0.175 176.301 176.117 0.015 0.000 1.134 1153 I CA -0.090 61.220 61.300 0.015 0.000 1.410 1153 I CB 0.583 38.595 38.000 0.020 0.000 1.392 1153 I HN 0.047 nan 8.210 nan 0.000 0.545 1154 N N 4.935 123.642 118.700 0.011 0.000 2.310 1154 N HA 0.658 5.445 4.740 0.080 0.000 0.292 1154 N C -1.416 174.099 175.510 0.008 0.000 1.049 1154 N CA -0.566 52.490 53.050 0.010 0.000 0.849 1154 N CB 2.141 40.633 38.487 0.009 0.000 1.532 1154 N HN 0.595 nan 8.380 nan 0.000 0.479 1155 A N 1.818 124.643 122.820 0.008 0.000 2.301 1155 A HA 0.561 4.929 4.320 0.080 0.000 0.312 1155 A C 0.153 177.740 177.584 0.005 0.000 1.182 1155 A CA -0.476 51.566 52.037 0.007 0.000 0.826 1155 A CB 0.490 19.494 19.000 0.007 0.000 1.134 1155 A HN 0.681 nan 8.150 nan 0.000 0.501 1156 S N 0.840 116.543 115.700 0.004 0.000 2.690 1156 S HA 0.748 5.266 4.470 0.080 0.000 0.291 1156 S C 0.133 174.735 174.600 0.003 0.000 1.138 1156 S CA -0.115 58.087 58.200 0.004 0.000 1.013 1156 S CB 1.150 64.352 63.200 0.003 0.000 1.053 1156 S HN 1.686 nan 8.310 nan 0.000 0.539 1157 V N -1.117 118.798 119.914 0.003 0.000 2.975 1157 V HA 0.883 5.051 4.120 0.080 0.000 0.318 1157 V C 0.023 176.118 176.094 0.002 0.000 1.077 1157 V CA -0.917 61.385 62.300 0.002 0.000 1.000 1157 V CB 1.312 33.136 31.823 0.002 0.000 1.066 1157 V HN 0.856 nan 8.190 nan 0.000 0.452 1158 V N 1.510 121.425 119.914 0.001 0.000 2.769 1158 V HA 0.663 4.830 4.120 0.080 0.000 0.312 1158 V C -0.763 175.332 176.094 0.001 0.000 1.058 1158 V CA -0.536 61.764 62.300 0.001 0.000 0.952 1158 V CB 1.851 33.675 31.823 0.001 0.000 1.019 1158 V HN 1.129 nan 8.190 nan 0.000 0.445 1159 N N 4.830 123.530 118.700 0.001 0.000 2.609 1159 N HA 0.360 5.148 4.740 0.080 0.000 0.268 1159 N C -0.361 175.150 175.510 0.000 0.000 1.106 1159 N CA -0.341 52.710 53.050 0.001 0.000 0.823 1159 N CB 1.252 39.739 38.487 0.001 0.000 1.263 1159 N HN 0.736 nan 8.380 nan 0.000 0.533 1160 I N 0.079 120.649 120.570 0.000 0.000 3.947 1160 I HA 0.311 4.529 4.170 0.080 0.000 0.327 1160 I C 1.323 177.439 176.117 -0.000 0.000 1.519 1160 I CA -0.348 60.952 61.300 -0.000 0.000 1.122 1160 I CB 0.810 38.810 38.000 -0.000 0.000 1.146 1160 I HN 0.149 nan 8.210 nan 0.000 0.442 1161 Q N 2.862 122.662 119.800 -0.000 0.000 2.135 1161 Q HA -0.234 4.154 4.340 0.080 0.000 0.204 1161 Q C 2.097 178.097 176.000 -0.000 0.000 0.981 1161 Q CA 2.303 58.105 55.803 -0.000 0.000 0.856 1161 Q CB -0.145 28.593 28.738 -0.000 0.000 0.902 1161 Q HN 0.729 nan 8.270 nan 0.000 0.425 1162 K N -0.421 119.979 120.400 0.000 0.000 2.097 1162 K HA -0.161 4.207 4.320 0.080 0.000 0.205 1162 K C 1.610 178.210 176.600 0.000 0.000 1.050 1162 K CA 1.504 57.791 56.287 0.000 0.000 0.938 1162 K CB -0.003 32.497 32.500 0.001 0.000 0.718 1162 K HN 0.113 nan 8.250 nan 0.000 0.442 1163 E N 0.880 121.080 120.200 -0.000 0.000 2.072 1163 E HA -0.084 4.314 4.350 0.080 0.000 0.190 1163 E C 1.900 178.499 176.600 -0.001 0.000 0.982 1163 E CA 1.282 57.681 56.400 -0.000 0.000 0.803 1163 E CB -0.058 29.642 29.700 -0.001 0.000 0.755 1163 E HN 0.312 nan 8.360 nan 0.000 0.453 1164 I N 1.324 121.893 120.570 -0.001 0.000 2.163 1164 I HA -0.290 3.928 4.170 0.080 0.000 0.243 1164 I C 1.514 177.630 176.117 -0.002 0.000 1.085 1164 I CA 1.232 62.531 61.300 -0.002 0.000 1.347 1164 I CB -0.238 37.761 38.000 -0.002 0.000 1.044 1164 I HN 0.091 nan 8.210 nan 0.000 0.408 1165 D N 0.292 120.692 120.400 -0.001 0.000 2.144 1165 D HA -0.209 4.479 4.640 0.080 0.000 0.199 1165 D C 2.186 178.486 176.300 -0.001 0.000 0.984 1165 D CA 1.091 55.090 54.000 -0.001 0.000 0.834 1165 D CB -0.283 40.517 40.800 -0.000 0.000 0.955 1165 D HN 0.234 nan 8.370 nan 0.000 0.465 1166 R N 0.318 120.817 120.500 -0.000 0.000 2.075 1166 R HA -0.003 4.384 4.340 0.080 0.000 0.232 1166 R C 2.410 178.709 176.300 -0.001 0.000 1.126 1166 R CA 0.617 56.717 56.100 -0.000 0.000 0.963 1166 R CB -0.250 30.051 30.300 0.000 0.000 0.858 1166 R HN 0.134 nan 8.270 nan 0.000 0.435 1167 L N 0.670 121.891 121.223 -0.002 0.000 2.012 1167 L HA -0.229 4.159 4.340 0.080 0.000 0.210 1167 L C 1.960 178.827 176.870 -0.005 0.000 1.073 1167 L CA 1.334 56.172 54.840 -0.004 0.000 0.748 1167 L CB -0.678 41.378 42.059 -0.005 0.000 0.891 1167 L HN 0.307 nan 8.230 nan 0.000 0.431 1168 N N -0.024 118.674 118.700 -0.004 0.000 2.149 1168 N HA -0.230 4.558 4.740 0.080 0.000 0.188 1168 N C 1.824 177.332 175.510 -0.003 0.000 1.019 1168 N CA 1.373 54.420 53.050 -0.004 0.000 0.857 1168 N CB -0.184 38.301 38.487 -0.003 0.000 0.997 1168 N HN 0.340 nan 8.380 nan 0.000 0.426 1169 E N 0.980 121.179 120.200 -0.002 0.000 2.072 1169 E HA -0.051 4.346 4.350 0.080 0.000 0.191 1169 E C 1.871 178.471 176.600 0.000 0.000 0.985 1169 E CA 0.623 57.023 56.400 -0.000 0.000 0.801 1169 E CB -0.144 29.557 29.700 0.001 0.000 0.750 1169 E HN 0.021 nan 8.360 nan 0.000 0.452 1170 V N 0.875 120.788 119.914 -0.001 0.000 2.343 1170 V HA -0.263 3.905 4.120 0.080 0.000 0.247 1170 V C 2.361 178.453 176.094 -0.004 0.000 1.051 1170 V CA 1.770 64.069 62.300 -0.001 0.000 1.036 1170 V CB -0.943 30.879 31.823 -0.001 0.000 0.654 1170 V HN 0.470 nan 8.190 nan 0.000 0.451 1171 A N -0.216 122.599 122.820 -0.008 0.000 1.877 1171 A HA -0.282 4.086 4.320 0.080 0.000 0.216 1171 A C 2.361 179.939 177.584 -0.010 0.000 1.186 1171 A CA 2.262 54.292 52.037 -0.013 0.000 0.620 1171 A CB -0.503 18.489 19.000 -0.013 0.000 0.822 1171 A HN 0.516 nan 8.150 nan 0.000 0.443 1172 K N -0.184 120.213 120.400 -0.005 0.000 2.057 1172 K HA -0.139 4.229 4.320 0.080 0.000 0.207 1172 K C 1.655 178.256 176.600 0.002 0.000 1.049 1172 K CA 1.663 57.949 56.287 -0.002 0.000 0.931 1172 K CB -0.305 32.195 32.500 -0.000 0.000 0.714 1172 K HN 0.659 nan 8.250 nan 0.000 0.440 1173 N N 0.428 119.130 118.700 0.004 0.000 2.396 1173 N HA -0.063 4.725 4.740 0.080 0.000 0.180 1173 N C 1.564 177.082 175.510 0.014 0.000 1.028 1173 N CA 0.262 53.317 53.050 0.009 0.000 0.893 1173 N CB 0.050 38.544 38.487 0.010 0.000 0.967 1173 N HN 0.146 nan 8.380 nan 0.000 0.440 1174 L N 1.021 122.248 121.223 0.006 0.000 2.353 1174 L HA -0.114 4.274 4.340 0.080 0.000 0.220 1174 L C 1.621 178.499 176.870 0.014 0.000 1.133 1174 L CA 0.578 55.422 54.840 0.006 0.000 0.798 1174 L CB -0.340 41.706 42.059 -0.021 0.000 0.922 1174 L HN 0.276 nan 8.230 nan 0.000 0.445 1175 N N 0.438 119.144 118.700 0.010 0.000 2.289 1175 N HA -0.177 4.610 4.740 0.080 0.000 0.184 1175 N C 1.289 176.819 175.510 0.033 0.000 1.016 1175 N CA 1.102 54.162 53.050 0.016 0.000 0.872 1175 N CB 0.004 38.497 38.487 0.010 0.000 0.973 1175 N HN 0.508 nan 8.380 nan 0.000 0.433 1176 E N -0.384 119.837 120.200 0.035 0.000 2.502 1176 E HA 0.126 4.523 4.350 0.080 0.000 0.194 1176 E C 0.603 177.239 176.600 0.062 0.000 1.062 1176 E CA 0.063 56.488 56.400 0.041 0.000 0.867 1176 E CB 0.279 29.997 29.700 0.030 0.000 0.888 1176 E HN 0.100 nan 8.360 nan 0.000 0.510 1177 S N 0.239 115.993 115.700 0.089 0.000 2.559 1177 S HA 0.191 4.709 4.470 0.080 0.000 0.226 1177 S C 0.510 175.269 174.600 0.265 0.000 1.000 1177 S CA -0.304 57.988 58.200 0.154 0.000 0.948 1177 S CB 0.404 63.709 63.200 0.174 0.000 0.870 1177 S HN 0.130 nan 8.310 nan 0.000 0.497 1178 L N 1.793 123.129 121.223 0.188 0.000 2.467 1178 L HA 0.299 4.687 4.340 0.080 0.000 0.270 1178 L C -0.093 176.892 176.870 0.190 0.000 1.205 1178 L CA 0.135 55.109 54.840 0.224 0.000 0.828 1178 L CB 0.337 42.463 42.059 0.110 0.000 1.101 1178 L HN 0.154 nan 8.230 nan 0.000 0.479 1179 I N 1.978 122.672 120.570 0.206 0.000 2.315 1179 I HA 0.119 4.337 4.170 0.080 0.000 0.291 1179 I C -0.613 175.538 176.117 0.056 0.000 1.006 1179 I CA -0.243 61.100 61.300 0.072 0.000 1.265 1179 I CB 1.193 39.188 38.000 -0.009 0.000 1.387 1179 I HN 0.466 nan 8.210 nan 0.000 0.475 1180 D N 7.246 127.665 120.400 0.033 0.000 2.505 1180 D HA 0.235 4.922 4.640 0.080 0.000 0.242 1180 D C -0.221 176.095 176.300 0.027 0.000 1.136 1180 D CA -0.481 53.539 54.000 0.033 0.000 0.954 1180 D CB 0.901 41.720 40.800 0.031 0.000 1.002 1180 D HN 0.196 nan 8.370 nan 0.000 0.512 1181 L N 2.159 123.398 121.223 0.026 0.000 2.559 1181 L HA -0.053 4.335 4.340 0.080 0.000 0.274 1181 L C 0.559 177.470 176.870 0.069 0.000 1.205 1181 L CA 0.521 55.381 54.840 0.033 0.000 0.907 1181 L CB 0.340 42.406 42.059 0.011 0.000 1.153 1181 L HN 0.169 nan 8.230 nan 0.000 0.490 1182 Q N 5.001 124.850 119.800 0.082 0.000 2.281 1182 Q HA 0.109 4.497 4.340 0.080 0.000 0.267 1182 Q C -0.451 175.649 176.000 0.167 0.000 1.053 1182 Q CA 0.106 55.965 55.803 0.094 0.000 0.905 1182 Q CB 0.521 29.302 28.738 0.072 0.000 1.195 1182 Q HN 0.589 nan 8.270 nan 0.000 0.398 1183 E N 2.502 122.795 120.200 0.156 0.000 2.331 1183 E HA 0.270 4.668 4.350 0.080 0.000 0.272 1183 E C -0.406 176.242 176.600 0.080 0.000 1.036 1183 E CA -0.336 56.198 56.400 0.224 0.000 0.864 1183 E CB 0.992 30.803 29.700 0.185 0.000 1.035 1183 E HN 0.369 nan 8.360 nan 0.000 0.408 1184 L N 2.823 123.993 121.223 -0.088 0.000 2.264 1184 L HA 0.214 4.601 4.340 0.080 0.000 0.287 1184 L C 1.540 178.283 176.870 -0.211 0.000 1.039 1184 L CA -0.384 54.312 54.840 -0.240 0.000 0.829 1184 L CB 1.053 42.851 42.059 -0.435 0.000 1.211 1184 L HN 0.846 nan 8.230 nan 0.000 0.427 1185 G N 3.362 112.083 108.800 -0.132 0.000 2.505 1185 G HA2 -0.296 3.712 3.960 0.080 0.000 0.220 1185 G HA3 -0.296 3.712 3.960 0.080 0.000 0.220 1185 G C 1.415 176.206 174.900 -0.182 0.000 1.145 1185 G CA 0.834 45.868 45.100 -0.109 0.000 0.761 1185 G HN 0.803 nan 8.290 nan 0.000 0.571 1186 K N -0.581 119.623 120.400 -0.325 0.000 2.520 1186 K HA -0.092 4.276 4.320 0.080 0.000 0.197 1186 K C 1.134 177.337 176.600 -0.662 0.000 1.043 1186 K CA 1.262 57.242 56.287 -0.512 0.000 0.944 1186 K CB -0.311 31.778 32.500 -0.686 0.000 0.770 1186 K HN 0.569 nan 8.250 nan 0.000 0.480 1187 Y N 0.278 120.484 120.300 -0.156 0.000 2.499 1187 Y HA 0.249 4.847 4.550 0.080 0.000 0.253 1187 Y C 0.768 176.692 175.900 0.039 0.000 1.105 1187 Y CA -0.884 57.170 58.100 -0.077 0.000 1.240 1187 Y CB 0.767 39.127 38.460 -0.167 0.000 1.289 1187 Y HN -0.051 nan 8.280 nan 0.000 0.534 1188 E N 0.000 120.270 120.200 0.117 0.000 2.725 1188 E HA 0.000 4.398 4.350 0.080 0.000 0.291 1188 E CA 0.000 56.481 56.400 0.135 0.000 0.976 1188 E CB 0.000 29.762 29.700 0.103 0.000 0.812 1188 E HN 0.000 nan 8.360 nan 0.000 0.440