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 2w1s_1_B DATA FIRST_RESID 808 DATA SEQUENCE PSLIRSESWQ VYEGNEANLL DGDDNTGVWY KTLNGDTSLA GEFIGLDLGK DATA SEQUENCE EIKLDGIRFV IGKNGGGSSD KWNKFKLEYS LDNESWTTIK EYDKTGAPAG DATA SEQUENCE KDVIEESFET PISAKYIRLT NXENINKWLT FSEFAIVS 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 808 P HA 0.000 nan 4.420 nan 0.000 0.216 808 P C 0.000 177.321 177.300 0.034 0.000 1.155 808 P CA 0.000 63.125 63.100 0.041 0.000 0.800 808 P CB 0.000 31.744 31.700 0.073 0.000 0.726 809 S N -0.250 115.466 115.700 0.027 0.000 2.634 809 S HA 0.774 5.248 4.470 0.007 0.000 0.296 809 S C -0.793 173.806 174.600 -0.002 0.000 1.104 809 S CA -0.904 57.307 58.200 0.018 0.000 0.920 809 S CB 1.516 64.730 63.200 0.024 0.000 1.111 809 S HN 0.473 nan 8.310 nan 0.000 0.493 810 L N 1.822 123.026 121.223 -0.032 0.000 2.349 810 L HA 0.588 4.932 4.340 0.007 0.000 0.275 810 L C -0.543 176.292 176.870 -0.058 0.000 1.115 810 L CA -0.380 54.397 54.840 -0.106 0.000 0.820 810 L CB 0.409 42.396 42.059 -0.119 0.000 1.135 810 L HN 0.737 nan 8.230 nan 0.000 0.445 811 I N 2.194 122.722 120.570 -0.068 0.000 2.530 811 I HA 0.899 5.073 4.170 0.007 0.000 0.297 811 I C -0.766 175.292 176.117 -0.098 0.000 1.011 811 I CA -0.836 60.480 61.300 0.026 0.000 1.107 811 I CB 1.983 40.096 38.000 0.190 0.000 1.285 811 I HN 0.706 nan 8.210 nan 0.000 0.436 812 R N 2.140 122.488 120.500 -0.254 0.000 2.712 812 R HA 0.449 4.793 4.340 0.007 0.000 0.272 812 R C -1.353 174.129 176.300 -1.364 0.000 1.032 812 R CA -0.810 54.741 56.100 -0.915 0.000 0.874 812 R CB 0.357 30.137 30.300 -0.867 0.000 1.256 812 R HN 0.519 nan 8.270 nan 0.000 0.468 813 S N 0.877 115.245 115.700 -2.221 0.000 2.575 813 S HA -0.055 4.419 4.470 0.007 0.000 0.295 813 S C 0.785 174.786 174.600 -0.998 0.000 1.267 813 S CA 0.131 57.317 58.200 -1.689 0.000 1.074 813 S CB 0.661 62.777 63.200 -1.807 0.000 0.829 813 S HN 0.722 nan 8.310 nan 0.000 0.497 814 E N 3.077 122.961 120.200 -0.526 0.000 2.153 814 E HA -0.147 4.207 4.350 0.007 0.000 0.194 814 E C 2.035 178.513 176.600 -0.203 0.000 0.988 814 E CA 1.622 57.855 56.400 -0.279 0.000 0.811 814 E CB -0.135 29.476 29.700 -0.148 0.000 0.746 814 E HN 0.738 nan 8.360 nan 0.000 0.466 815 S N -0.787 114.782 115.700 -0.218 0.000 2.423 815 S HA -0.100 4.374 4.470 0.007 0.000 0.231 815 S C 0.421 175.079 174.600 0.096 0.000 1.014 815 S CA 0.139 58.313 58.200 -0.044 0.000 0.965 815 S CB -0.492 62.712 63.200 0.006 0.000 0.785 815 S HN 0.179 nan 8.310 nan 0.000 0.495 816 W N 2.872 124.075 121.300 -0.162 0.000 2.170 816 W HA 0.468 5.132 4.660 0.006 0.000 0.342 816 W C 0.540 177.029 176.519 -0.050 0.000 1.294 816 W CA -1.244 56.011 57.345 -0.149 0.000 1.246 816 W CB -0.299 28.953 29.460 -0.346 0.000 1.156 816 W HN 0.346 nan 8.180 nan 0.000 0.572 817 Q N 0.761 120.687 119.800 0.210 0.000 2.353 817 Q HA 0.408 4.752 4.340 0.007 0.000 0.268 817 Q C -0.813 175.269 176.000 0.136 0.000 1.045 817 Q CA -1.112 54.763 55.803 0.119 0.000 0.811 817 Q CB 2.601 31.327 28.738 -0.021 0.000 1.305 817 Q HN 0.082 nan 8.270 nan 0.000 0.447 818 V N 3.137 123.117 119.914 0.111 0.000 2.479 818 V HA -0.090 4.034 4.120 0.007 0.000 0.281 818 V C 0.083 176.132 176.094 -0.074 0.000 1.031 818 V CA 0.586 62.873 62.300 -0.021 0.000 1.038 818 V CB -0.104 31.691 31.823 -0.046 0.000 0.981 818 V HN 0.783 nan 8.190 nan 0.000 0.478 819 Y N 4.346 124.466 120.300 -0.300 0.000 2.343 819 Y HA 0.264 4.818 4.550 0.007 0.000 0.294 819 Y C 1.014 176.761 175.900 -0.256 0.000 1.122 819 Y CA 0.675 58.541 58.100 -0.390 0.000 1.173 819 Y CB 0.666 38.692 38.460 -0.724 0.000 1.077 819 Y HN 0.631 nan 8.280 nan 0.000 0.542 820 E N -0.796 119.298 120.200 -0.177 0.000 2.366 820 E HA 0.479 4.833 4.350 0.007 0.000 0.278 820 E C -0.507 176.072 176.600 -0.036 0.000 0.923 820 E CA -0.171 56.149 56.400 -0.135 0.000 0.761 820 E CB 2.189 31.895 29.700 0.009 0.000 1.231 820 E HN 0.366 nan 8.360 nan 0.000 0.443 821 G N 2.390 111.160 108.800 -0.050 0.000 2.660 821 G HA2 -0.190 3.774 3.960 0.007 0.000 0.247 821 G HA3 -0.190 3.774 3.960 0.007 0.000 0.247 821 G C -1.038 173.831 174.900 -0.052 0.000 1.328 821 G CA -0.565 44.513 45.100 -0.037 0.000 0.884 821 G HN 0.492 nan 8.290 nan 0.000 0.531 822 N N -0.183 118.496 118.700 -0.034 0.000 2.260 822 N HA 0.310 5.054 4.740 0.007 0.000 0.293 822 N C 0.917 176.425 175.510 -0.003 0.000 1.058 822 N CA -0.225 52.813 53.050 -0.019 0.000 0.824 822 N CB 1.943 40.426 38.487 -0.007 0.000 1.551 822 N HN 0.669 nan 8.380 nan 0.000 0.475 823 E N 1.707 121.915 120.200 0.013 0.000 2.338 823 E HA -0.091 4.263 4.350 0.007 0.000 0.197 823 E C 1.445 178.079 176.600 0.056 0.000 1.007 823 E CA 0.752 57.184 56.400 0.053 0.000 0.849 823 E CB 0.142 29.897 29.700 0.092 0.000 0.774 823 E HN 0.663 nan 8.360 nan 0.000 0.506 824 A N 1.941 124.785 122.820 0.039 0.000 1.978 824 A HA -0.225 4.099 4.320 0.007 0.000 0.220 824 A C 1.763 179.376 177.584 0.048 0.000 1.170 824 A CA 1.320 53.380 52.037 0.039 0.000 0.636 824 A CB -0.372 18.644 19.000 0.026 0.000 0.810 824 A HN 0.144 nan 8.150 nan 0.000 0.448 825 N N -0.024 118.702 118.700 0.045 0.000 2.443 825 N HA -0.053 4.691 4.740 0.007 0.000 0.184 825 N C 1.253 176.811 175.510 0.080 0.000 1.037 825 N CA 0.839 53.917 53.050 0.047 0.000 0.896 825 N CB -0.389 38.117 38.487 0.032 0.000 0.959 825 N HN 0.567 nan 8.380 nan 0.000 0.442 826 L N -0.460 120.833 121.223 0.117 0.000 2.554 826 L HA 0.111 4.455 4.340 0.007 0.000 0.226 826 L C 0.902 177.890 176.870 0.197 0.000 1.137 826 L CA 0.476 55.438 54.840 0.204 0.000 0.863 826 L CB 0.100 42.325 42.059 0.276 0.000 0.985 826 L HN 0.072 nan 8.230 nan 0.000 0.451 827 L N -0.504 120.793 121.223 0.122 0.000 3.267 827 L HA 0.113 4.457 4.340 0.007 0.000 0.289 827 L C 0.748 177.662 176.870 0.074 0.000 1.260 827 L CA -0.158 54.745 54.840 0.105 0.000 1.034 827 L CB 0.326 42.434 42.059 0.082 0.000 1.413 827 L HN 0.112 nan 8.230 nan 0.000 0.594 828 D N -0.379 120.060 120.400 0.064 0.000 2.339 828 D HA 0.047 4.691 4.640 0.007 0.000 0.217 828 D C 1.430 177.754 176.300 0.040 0.000 1.050 828 D CA 0.673 54.700 54.000 0.045 0.000 0.856 828 D CB 0.475 41.296 40.800 0.036 0.000 0.922 828 D HN 0.182 nan 8.370 nan 0.000 0.518 829 G N 0.500 109.328 108.800 0.047 0.000 2.148 829 G HA2 -0.260 3.704 3.960 0.007 0.000 0.254 829 G HA3 -0.260 3.704 3.960 0.007 0.000 0.254 829 G C -0.360 174.556 174.900 0.027 0.000 0.981 829 G CA 0.258 45.381 45.100 0.039 0.000 0.670 829 G HN 0.587 nan 8.290 nan 0.000 0.528 830 D N 0.073 120.487 120.400 0.024 0.000 2.440 830 D HA 0.492 5.136 4.640 0.007 0.000 0.239 830 D C 0.896 177.200 176.300 0.006 0.000 1.084 830 D CA -0.737 53.271 54.000 0.012 0.000 0.843 830 D CB 0.848 41.654 40.800 0.011 0.000 1.097 830 D HN -0.047 nan 8.370 nan 0.000 0.531 831 D N 2.147 122.546 120.400 -0.002 0.000 2.309 831 D HA -0.106 4.538 4.640 0.007 0.000 0.212 831 D C 0.729 177.015 176.300 -0.022 0.000 0.968 831 D CA 0.691 54.682 54.000 -0.015 0.000 0.882 831 D CB 0.262 41.051 40.800 -0.018 0.000 0.918 831 D HN 0.393 nan 8.370 nan 0.000 0.503 832 N N 0.108 118.798 118.700 -0.017 0.000 2.270 832 N HA -0.006 4.738 4.740 0.007 0.000 0.198 832 N C 0.051 175.549 175.510 -0.019 0.000 1.117 832 N CA 0.208 53.245 53.050 -0.022 0.000 0.845 832 N CB 0.701 39.176 38.487 -0.019 0.000 0.980 832 N HN 0.220 nan 8.380 nan 0.000 0.486 833 T N -2.486 112.062 114.554 -0.010 0.000 2.856 833 T HA 0.825 5.179 4.350 0.007 0.000 0.283 833 T C 0.310 175.012 174.700 0.002 0.000 1.008 833 T CA -0.802 61.295 62.100 -0.003 0.000 0.997 833 T CB 2.710 71.582 68.868 0.007 0.000 0.992 833 T HN 0.057 nan 8.240 nan 0.000 0.454 834 G N 0.087 108.888 108.800 0.000 0.000 2.634 834 G HA2 0.670 4.634 3.960 0.007 0.000 0.309 834 G HA3 0.670 4.634 3.960 0.007 0.000 0.309 834 G C -1.732 173.171 174.900 0.005 0.000 1.299 834 G CA -0.275 44.834 45.100 0.014 0.000 0.798 834 G HN 1.209 nan 8.290 nan 0.000 0.490 835 V N -0.680 119.234 119.914 0.000 0.000 3.007 835 V HA 0.840 4.964 4.120 0.007 0.000 0.311 835 V C -1.985 174.073 176.094 -0.060 0.000 1.120 835 V CA -0.847 61.405 62.300 -0.080 0.000 0.980 835 V CB 2.239 33.923 31.823 -0.231 0.000 1.033 835 V HN 0.848 nan 8.190 nan 0.000 0.429 836 W N 6.269 127.404 121.300 -0.276 0.000 2.538 836 W HA 0.632 5.295 4.660 0.005 0.000 0.322 836 W C -1.754 174.621 176.519 -0.240 0.000 1.028 836 W CA -1.614 55.634 57.345 -0.163 0.000 1.228 836 W CB 1.335 30.820 29.460 0.042 0.000 1.356 836 W HN 0.578 nan 8.180 nan 0.000 0.452 837 Y N 4.467 124.886 120.300 0.198 0.000 2.341 837 Y HA 0.255 4.808 4.550 0.005 0.000 0.337 837 Y C 0.634 176.252 175.900 -0.471 0.000 1.014 837 Y CA -0.845 57.169 58.100 -0.143 0.000 1.111 837 Y CB 1.704 40.000 38.460 -0.274 0.000 1.194 837 Y HN 0.259 nan 8.280 nan 0.000 0.462 838 K N 2.693 122.716 120.400 -0.630 0.000 2.276 838 K HA 0.288 4.612 4.320 0.007 0.000 0.283 838 K C -0.472 175.738 176.600 -0.650 0.000 1.044 838 K CA -0.408 55.040 56.287 -1.398 0.000 0.944 838 K CB 0.606 32.224 32.500 -1.471 0.000 1.012 838 K HN 0.766 nan 8.250 nan 0.000 0.472 839 T N 2.049 116.294 114.554 -0.517 0.000 2.902 839 T HA 0.364 4.718 4.350 0.007 0.000 0.283 839 T C 0.749 175.481 174.700 0.053 0.000 1.009 839 T CA -1.008 61.043 62.100 -0.082 0.000 1.051 839 T CB 0.935 69.834 68.868 0.050 0.000 0.999 839 T HN 0.447 nan 8.240 nan 0.000 0.474 840 L N 1.249 122.538 121.223 0.110 0.000 2.859 840 L HA 0.384 4.728 4.340 0.007 0.000 0.181 840 L C 0.946 177.890 176.870 0.123 0.000 1.196 840 L CA -1.131 53.772 54.840 0.104 0.000 1.062 840 L CB -0.212 41.899 42.059 0.086 0.000 1.961 840 L HN 0.757 nan 8.230 nan 0.000 0.507 841 N N 0.858 119.616 118.700 0.097 0.000 2.727 841 N HA -0.184 4.560 4.740 0.007 0.000 0.249 841 N C 0.608 176.174 175.510 0.094 0.000 1.048 841 N CA 0.957 54.061 53.050 0.090 0.000 0.714 841 N CB -1.187 37.359 38.487 0.098 0.000 0.959 841 N HN 0.981 nan 8.380 nan 0.000 0.544 842 G N 1.093 109.949 108.800 0.093 0.000 2.272 842 G HA2 -0.288 3.676 3.960 0.007 0.000 0.280 842 G HA3 -0.288 3.676 3.960 0.007 0.000 0.280 842 G C 0.016 174.984 174.900 0.114 0.000 1.067 842 G CA 0.409 45.562 45.100 0.088 0.000 0.902 842 G HN 0.604 nan 8.290 nan 0.000 0.500 843 D N -1.493 119.018 120.400 0.185 0.000 2.746 843 D HA -0.150 4.494 4.640 0.007 0.000 0.236 843 D C 0.316 176.735 176.300 0.198 0.000 1.129 843 D CA 1.742 55.914 54.000 0.286 0.000 0.691 843 D CB -1.875 39.043 40.800 0.196 0.000 1.077 843 D HN 0.710 nan 8.370 nan 0.000 0.432 844 T N 0.302 114.960 114.554 0.174 0.000 2.809 844 T HA 0.341 4.695 4.350 0.007 0.000 0.284 844 T C -0.001 174.816 174.700 0.196 0.000 0.992 844 T CA -0.500 61.695 62.100 0.157 0.000 0.957 844 T CB 2.168 71.107 68.868 0.118 0.000 0.942 844 T HN 0.040 nan 8.240 nan 0.000 0.439 845 S N 4.205 120.048 115.700 0.237 0.000 2.448 845 S HA 0.443 4.917 4.470 0.007 0.000 0.279 845 S C 0.212 174.971 174.600 0.266 0.000 1.195 845 S CA -0.765 57.633 58.200 0.331 0.000 1.051 845 S CB -0.415 63.090 63.200 0.508 0.000 0.948 845 S HN 0.485 nan 8.310 nan 0.000 0.493 846 L N 3.910 125.262 121.223 0.216 0.000 2.439 846 L HA 0.484 4.828 4.340 0.007 0.000 0.261 846 L C 1.006 177.925 176.870 0.082 0.000 1.153 846 L CA -0.953 53.965 54.840 0.130 0.000 0.808 846 L CB 0.414 42.533 42.059 0.100 0.000 1.126 846 L HN 0.715 nan 8.230 nan 0.000 0.460 847 A N 1.388 124.225 122.820 0.028 0.000 2.584 847 A HA 0.337 4.661 4.320 0.007 0.000 0.239 847 A C 1.199 178.770 177.584 -0.021 0.000 1.043 847 A CA 0.858 52.877 52.037 -0.029 0.000 0.756 847 A CB -0.496 18.493 19.000 -0.019 0.000 0.963 847 A HN 1.149 nan 8.150 nan 0.000 0.511 848 G N 1.597 110.358 108.800 -0.064 0.000 2.213 848 G HA2 -0.184 3.780 3.960 0.007 0.000 0.226 848 G HA3 -0.184 3.780 3.960 0.007 0.000 0.226 848 G C 0.079 175.007 174.900 0.046 0.000 0.992 848 G CA 0.349 45.426 45.100 -0.038 0.000 0.632 848 G HN 0.891 nan 8.290 nan 0.000 0.511 849 E N -0.240 120.001 120.200 0.069 0.000 2.392 849 E HA 0.608 4.962 4.350 0.007 0.000 0.259 849 E C 0.075 176.775 176.600 0.166 0.000 1.108 849 E CA 0.240 56.706 56.400 0.109 0.000 0.916 849 E CB 0.519 30.423 29.700 0.340 0.000 0.989 849 E HN 0.755 nan 8.360 nan 0.000 0.432 850 F N -0.546 119.357 119.950 -0.078 0.000 2.713 850 F HA 0.699 5.229 4.527 0.005 0.000 0.311 850 F C -1.542 174.126 175.800 -0.220 0.000 1.141 850 F CA -1.198 56.773 58.000 -0.048 0.000 0.939 850 F CB 1.194 40.037 39.000 -0.262 0.000 1.325 850 F HN 0.375 nan 8.300 nan 0.000 0.453 851 I N 0.671 121.313 120.570 0.120 0.000 2.787 851 I HA 0.802 4.976 4.170 0.007 0.000 0.294 851 I C -0.655 175.311 176.117 -0.252 0.000 1.365 851 I CA -0.222 60.919 61.300 -0.266 0.000 1.029 851 I CB 1.927 39.588 38.000 -0.564 0.000 1.313 851 I HN 1.269 nan 8.210 nan 0.000 0.431 852 G N 6.061 114.580 108.800 -0.467 0.000 2.435 852 G HA2 0.382 4.346 3.960 0.007 0.000 0.228 852 G HA3 0.382 4.346 3.960 0.007 0.000 0.228 852 G C -2.232 172.482 174.900 -0.310 0.000 1.198 852 G CA -0.754 44.098 45.100 -0.412 0.000 0.948 852 G HN 0.588 nan 8.290 nan 0.000 0.487 853 L N 0.850 122.072 121.223 -0.001 0.000 2.386 853 L HA 0.494 4.838 4.340 0.007 0.000 0.271 853 L C -1.379 175.593 176.870 0.169 0.000 0.993 853 L CA -0.906 53.968 54.840 0.056 0.000 0.819 853 L CB 2.284 44.418 42.059 0.124 0.000 1.294 853 L HN 0.557 nan 8.230 nan 0.000 0.414 854 D N 2.894 123.369 120.400 0.125 0.000 2.317 854 D HA 0.258 4.902 4.640 0.007 0.000 0.234 854 D C 0.481 176.754 176.300 -0.045 0.000 1.112 854 D CA -0.177 53.857 54.000 0.055 0.000 0.840 854 D CB 1.518 42.402 40.800 0.139 0.000 1.078 854 D HN 0.413 nan 8.370 nan 0.000 0.486 855 L N 3.074 124.216 121.223 -0.135 0.000 2.591 855 L HA 0.226 4.570 4.340 0.007 0.000 0.228 855 L C 1.925 178.744 176.870 -0.086 0.000 1.133 855 L CA 0.392 55.192 54.840 -0.066 0.000 0.880 855 L CB -0.171 41.865 42.059 -0.039 0.000 1.033 855 L HN 0.753 nan 8.230 nan 0.000 0.450 856 G N 1.047 109.763 108.800 -0.139 0.000 2.363 856 G HA2 -0.293 3.671 3.960 0.007 0.000 0.238 856 G HA3 -0.293 3.671 3.960 0.007 0.000 0.238 856 G C 0.307 175.148 174.900 -0.099 0.000 1.062 856 G CA 0.517 45.563 45.100 -0.090 0.000 0.629 856 G HN 0.501 nan 8.290 nan 0.000 0.514 857 K N -0.202 120.130 120.400 -0.114 0.000 2.607 857 K HA 0.642 4.966 4.320 0.007 0.000 0.287 857 K C -0.896 175.648 176.600 -0.094 0.000 0.996 857 K CA -0.887 55.347 56.287 -0.088 0.000 0.876 857 K CB 1.523 33.996 32.500 -0.045 0.000 1.496 857 K HN 0.138 nan 8.250 nan 0.000 0.415 858 E N 2.154 122.314 120.200 -0.066 0.000 2.351 858 E HA 0.154 4.508 4.350 0.007 0.000 0.266 858 E C -0.487 176.099 176.600 -0.023 0.000 1.031 858 E CA -0.348 56.027 56.400 -0.042 0.000 0.911 858 E CB 0.314 30.002 29.700 -0.021 0.000 0.986 858 E HN 0.485 nan 8.360 nan 0.000 0.446 859 I N 0.917 121.479 120.570 -0.014 0.000 2.934 859 I HA 0.491 4.665 4.170 0.007 0.000 0.306 859 I C -1.012 175.109 176.117 0.007 0.000 1.110 859 I CA -1.406 59.894 61.300 0.000 0.000 1.019 859 I CB 1.942 39.947 38.000 0.008 0.000 1.227 859 I HN 0.083 nan 8.210 nan 0.000 0.434 860 K N 5.067 125.474 120.400 0.011 0.000 2.285 860 K HA 0.522 4.846 4.320 0.007 0.000 0.286 860 K C -0.749 175.878 176.600 0.044 0.000 1.072 860 K CA -0.226 56.071 56.287 0.016 0.000 0.913 860 K CB 0.923 33.431 32.500 0.014 0.000 1.067 860 K HN 0.596 nan 8.250 nan 0.000 0.479 861 L N 2.590 123.861 121.223 0.079 0.000 2.312 861 L HA 0.231 4.575 4.340 0.007 0.000 0.281 861 L C 0.893 177.891 176.870 0.214 0.000 1.070 861 L CA -0.355 54.578 54.840 0.155 0.000 0.805 861 L CB 0.999 43.223 42.059 0.274 0.000 1.174 861 L HN 0.508 nan 8.230 nan 0.000 0.434 862 D N 1.728 122.167 120.400 0.065 0.000 2.367 862 D HA 0.232 4.876 4.640 0.007 0.000 0.207 862 D C 0.663 176.728 176.300 -0.391 0.000 1.034 862 D CA 0.423 54.404 54.000 -0.030 0.000 0.861 862 D CB 1.485 42.259 40.800 -0.043 0.000 0.943 862 D HN 0.730 nan 8.370 nan 0.000 0.515 863 G N 0.638 109.073 108.800 -0.610 0.000 2.349 863 G HA2 0.430 4.394 3.960 0.007 0.000 0.294 863 G HA3 0.430 4.394 3.960 0.007 0.000 0.294 863 G C -1.810 172.731 174.900 -0.598 0.000 1.380 863 G CA -0.744 43.674 45.100 -1.137 0.000 0.811 863 G HN 0.055 nan 8.290 nan 0.000 0.519 864 I N -2.650 117.610 120.570 -0.517 0.000 3.042 864 I HA 0.957 5.131 4.170 0.007 0.000 0.310 864 I C -0.488 175.486 176.117 -0.238 0.000 1.117 864 I CA -1.570 59.560 61.300 -0.283 0.000 1.003 864 I CB 2.539 40.248 38.000 -0.485 0.000 1.228 864 I HN 0.671 nan 8.210 nan 0.000 0.443 865 R N 3.005 123.455 120.500 -0.084 0.000 2.539 865 R HA 0.547 4.891 4.340 0.007 0.000 0.295 865 R C -2.253 174.195 176.300 0.248 0.000 1.138 865 R CA -0.375 55.729 56.100 0.008 0.000 0.936 865 R CB 0.800 31.113 30.300 0.022 0.000 1.182 865 R HN 0.563 nan 8.270 nan 0.000 0.459 866 F N 3.315 123.226 119.950 -0.065 0.000 2.458 866 F HA 0.431 4.962 4.527 0.006 0.000 0.336 866 F C 0.054 175.701 175.800 -0.255 0.000 1.114 866 F CA -1.393 56.455 58.000 -0.254 0.000 0.987 866 F CB 2.195 41.088 39.000 -0.178 0.000 1.130 866 F HN 0.040 nan 8.300 nan 0.000 0.458 867 V N 5.536 125.334 119.914 -0.193 0.000 2.334 867 V HA 0.387 4.511 4.120 0.007 0.000 0.281 867 V C 0.279 176.282 176.094 -0.151 0.000 1.016 867 V CA -0.695 61.528 62.300 -0.130 0.000 0.832 867 V CB 1.031 32.796 31.823 -0.098 0.000 0.999 867 V HN 0.631 nan 8.190 nan 0.000 0.439 868 I N 2.287 122.806 120.570 -0.084 0.000 2.934 868 I HA 0.977 5.151 4.170 0.007 0.000 0.315 868 I C 0.794 176.769 176.117 -0.237 0.000 0.997 868 I CA 0.094 61.322 61.300 -0.119 0.000 1.184 868 I CB 1.202 39.105 38.000 -0.161 0.000 1.400 868 I HN 0.849 nan 8.210 nan 0.000 0.549 869 G N 2.791 111.330 108.800 -0.435 0.000 2.806 869 G HA2 -0.164 3.800 3.960 0.007 0.000 0.236 869 G HA3 -0.164 3.800 3.960 0.007 0.000 0.236 869 G C -0.751 173.980 174.900 -0.282 0.000 1.387 869 G CA 0.287 45.157 45.100 -0.383 0.000 0.884 869 G HN 1.335 nan 8.290 nan 0.000 0.560 870 K N -1.569 118.668 120.400 -0.271 0.000 2.617 870 K HA 0.454 4.778 4.320 0.007 0.000 0.293 870 K C -0.483 176.000 176.600 -0.195 0.000 1.034 870 K CA -0.830 55.334 56.287 -0.205 0.000 0.884 870 K CB 0.642 33.019 32.500 -0.204 0.000 1.541 870 K HN 0.659 nan 8.250 nan 0.000 0.409 871 N N -0.096 118.518 118.700 -0.143 0.000 2.518 871 N HA 0.349 5.093 4.740 0.007 0.000 0.266 871 N C 0.498 175.922 175.510 -0.144 0.000 1.196 871 N CA 1.108 54.086 53.050 -0.121 0.000 0.947 871 N CB 0.966 39.406 38.487 -0.079 0.000 1.098 871 N HN 0.910 nan 8.380 nan 0.000 0.450 872 G N 1.172 109.894 108.800 -0.131 0.000 2.523 872 G HA2 -0.275 3.689 3.960 0.007 0.000 0.271 872 G HA3 -0.275 3.689 3.960 0.007 0.000 0.271 872 G C 0.290 175.080 174.900 -0.184 0.000 1.146 872 G CA -0.377 44.655 45.100 -0.113 0.000 0.961 872 G HN 0.866 nan 8.290 nan 0.000 0.549 873 G N 0.179 108.879 108.800 -0.166 0.000 2.272 873 G HA2 0.515 4.479 3.960 0.007 0.000 0.247 873 G HA3 0.515 4.479 3.960 0.007 0.000 0.247 873 G C 1.608 175.897 174.900 -1.019 0.000 1.272 873 G CA 1.837 46.758 45.100 -0.298 0.000 0.921 873 G HN 2.591 nan 8.290 nan 0.000 0.495 874 G N 1.183 109.298 108.800 -1.143 0.000 2.143 874 G HA2 -0.249 3.715 3.960 0.007 0.000 0.248 874 G HA3 -0.249 3.715 3.960 0.007 0.000 0.248 874 G C 1.541 176.030 174.900 -0.686 0.000 0.991 874 G CA 1.039 45.372 45.100 -1.277 0.000 0.689 874 G HN 1.837 nan 8.290 nan 0.000 0.522 875 S N -0.238 115.193 115.700 -0.449 0.000 2.447 875 S HA 0.029 4.503 4.470 0.007 0.000 0.233 875 S C 2.185 176.637 174.600 -0.246 0.000 1.006 875 S CA 1.722 59.736 58.200 -0.311 0.000 0.957 875 S CB -0.177 62.895 63.200 -0.213 0.000 0.773 875 S HN 1.708 nan 8.310 nan 0.000 0.507 876 S N 0.006 115.573 115.700 -0.221 0.000 2.540 876 S HA 0.226 4.700 4.470 0.007 0.000 0.218 876 S C -0.229 174.270 174.600 -0.167 0.000 0.977 876 S CA -0.470 57.636 58.200 -0.156 0.000 0.918 876 S CB -0.168 62.970 63.200 -0.103 0.000 0.806 876 S HN 0.193 nan 8.310 nan 0.000 0.496 877 D N 2.880 123.132 120.400 -0.246 0.000 2.558 877 D HA 0.392 5.036 4.640 0.007 0.000 0.221 877 D C -0.318 175.773 176.300 -0.348 0.000 1.143 877 D CA 0.260 54.126 54.000 -0.224 0.000 1.010 877 D CB 0.228 40.921 40.800 -0.178 0.000 1.068 877 D HN 0.488 nan 8.370 nan 0.000 0.511 878 K N 0.409 120.647 120.400 -0.268 0.000 2.477 878 K HA 0.335 4.659 4.320 0.007 0.000 0.255 878 K C -0.385 176.164 176.600 -0.086 0.000 0.952 878 K CA -0.972 55.113 56.287 -0.337 0.000 0.826 878 K CB 1.978 34.334 32.500 -0.241 0.000 1.331 878 K HN 0.039 nan 8.250 nan 0.000 0.437 879 W N 1.703 122.973 121.300 -0.051 0.000 2.137 879 W HA 0.074 4.737 4.660 0.006 0.000 0.344 879 W C 1.039 177.692 176.519 0.222 0.000 1.286 879 W CA -0.360 57.048 57.345 0.106 0.000 1.240 879 W CB -0.087 29.470 29.460 0.161 0.000 1.141 879 W HN 0.665 nan 8.180 nan 0.000 0.579 880 N N 1.100 120.083 118.700 0.472 0.000 2.368 880 N HA -0.018 4.726 4.740 0.007 0.000 0.178 880 N C -0.133 175.592 175.510 0.358 0.000 1.021 880 N CA 0.952 54.207 53.050 0.343 0.000 0.875 880 N CB 0.259 38.869 38.487 0.206 0.000 1.020 880 N HN 0.282 nan 8.380 nan 0.000 0.433 881 K N 0.293 120.899 120.400 0.344 0.000 2.426 881 K HA 0.403 4.727 4.320 0.007 0.000 0.254 881 K C -1.252 175.513 176.600 0.274 0.000 0.936 881 K CA -0.562 55.839 56.287 0.191 0.000 0.801 881 K CB 2.005 34.556 32.500 0.085 0.000 1.139 881 K HN -0.022 nan 8.250 nan 0.000 0.424 882 F N -0.411 119.627 119.950 0.146 0.000 2.741 882 F HA 0.546 5.077 4.527 0.007 0.000 0.313 882 F C -1.611 174.329 175.800 0.234 0.000 1.153 882 F CA -1.350 56.699 58.000 0.081 0.000 0.931 882 F CB 1.089 40.169 39.000 0.133 0.000 1.335 882 F HN 0.299 nan 8.300 nan 0.000 0.460 883 K N 1.102 121.728 120.400 0.376 0.000 2.435 883 K HA 0.781 5.105 4.320 0.007 0.000 0.251 883 K C -2.153 174.724 176.600 0.462 0.000 0.954 883 K CA -1.034 55.446 56.287 0.323 0.000 0.820 883 K CB 2.804 35.384 32.500 0.133 0.000 1.292 883 K HN 0.818 nan 8.250 nan 0.000 0.436 884 L N 2.000 123.513 121.223 0.485 0.000 2.272 884 L HA 0.353 4.697 4.340 0.007 0.000 0.289 884 L C -0.936 176.130 176.870 0.327 0.000 1.032 884 L CA 0.464 55.582 54.840 0.464 0.000 0.810 884 L CB 0.702 43.075 42.059 0.524 0.000 1.205 884 L HN 0.886 nan 8.230 nan 0.000 0.422 885 E N 3.991 124.389 120.200 0.330 0.000 2.408 885 E HA 0.551 4.905 4.350 0.007 0.000 0.275 885 E C -1.735 175.188 176.600 0.539 0.000 0.935 885 E CA -0.909 55.694 56.400 0.338 0.000 0.775 885 E CB 1.744 31.573 29.700 0.215 0.000 1.277 885 E HN 0.523 nan 8.360 nan 0.000 0.455 886 Y N -0.888 119.653 120.300 0.401 0.000 2.609 886 Y HA 0.843 5.396 4.550 0.006 0.000 0.342 886 Y C -0.928 175.054 175.900 0.138 0.000 1.058 886 Y CA -0.956 57.360 58.100 0.361 0.000 1.055 886 Y CB 2.330 40.884 38.460 0.157 0.000 1.292 886 Y HN 0.611 nan 8.280 nan 0.000 0.476 887 S N 0.941 116.605 115.700 -0.061 0.000 2.570 887 S HA 0.498 4.972 4.470 0.007 0.000 0.270 887 S C -0.590 173.963 174.600 -0.080 0.000 1.149 887 S CA -0.856 57.036 58.200 -0.513 0.000 0.837 887 S CB 1.314 63.579 63.200 -1.559 0.000 1.124 887 S HN 0.893 nan 8.310 nan 0.000 0.465 888 L N 1.447 122.596 121.223 -0.124 0.000 2.463 888 L HA 0.282 4.626 4.340 0.007 0.000 0.219 888 L C 0.918 177.834 176.870 0.076 0.000 1.088 888 L CA 0.520 55.365 54.840 0.009 0.000 0.849 888 L CB -0.036 42.013 42.059 -0.017 0.000 1.012 888 L HN 0.770 nan 8.230 nan 0.000 0.468 889 D N -3.402 116.949 120.400 -0.083 0.000 2.500 889 D HA -0.011 4.633 4.640 0.007 0.000 0.217 889 D C 0.580 176.674 176.300 -0.344 0.000 1.159 889 D CA -0.227 53.715 54.000 -0.096 0.000 0.828 889 D CB -0.151 40.564 40.800 -0.142 0.000 1.039 889 D HN -0.030 nan 8.370 nan 0.000 0.512 890 N N 0.343 118.600 118.700 -0.738 0.000 2.753 890 N HA -0.214 4.530 4.740 0.007 0.000 0.251 890 N C 0.206 175.452 175.510 -0.441 0.000 1.097 890 N CA 1.497 54.006 53.050 -0.902 0.000 0.786 890 N CB -0.905 36.914 38.487 -1.113 0.000 1.137 890 N HN 0.613 nan 8.380 nan 0.000 0.566 891 E N -2.076 117.812 120.200 -0.520 0.000 2.444 891 E HA 0.168 4.522 4.350 0.007 0.000 0.203 891 E C 0.010 176.412 176.600 -0.329 0.000 0.847 891 E CA 0.528 56.774 56.400 -0.257 0.000 1.142 891 E CB 0.330 29.919 29.700 -0.184 0.000 1.125 891 E HN 0.369 nan 8.360 nan 0.000 0.521 892 S N 0.066 115.429 115.700 -0.561 0.000 2.472 892 S HA 0.526 5.000 4.470 0.007 0.000 0.303 892 S C -1.165 173.001 174.600 -0.723 0.000 1.099 892 S CA -0.834 57.113 58.200 -0.421 0.000 1.077 892 S CB 0.823 63.872 63.200 -0.253 0.000 1.031 892 S HN 0.168 nan 8.310 nan 0.000 0.487 893 W N 0.837 122.026 121.300 -0.185 0.000 2.761 893 W HA 0.604 5.267 4.660 0.005 0.000 0.340 893 W C -0.446 175.911 176.519 -0.270 0.000 1.072 893 W CA -0.559 56.647 57.345 -0.231 0.000 1.215 893 W CB 2.412 31.768 29.460 -0.173 0.000 1.420 893 W HN 0.593 nan 8.180 nan 0.000 0.519 894 T N 1.540 115.974 114.554 -0.200 0.000 2.848 894 T HA 0.387 4.741 4.350 0.007 0.000 0.285 894 T C -0.328 174.343 174.700 -0.049 0.000 0.995 894 T CA -0.647 61.316 62.100 -0.228 0.000 0.970 894 T CB 1.349 69.916 68.868 -0.502 0.000 0.976 894 T HN 0.167 nan 8.240 nan 0.000 0.441 895 T N 3.094 117.671 114.554 0.038 0.000 2.897 895 T HA 0.370 4.724 4.350 0.007 0.000 0.294 895 T C 1.348 176.116 174.700 0.113 0.000 1.004 895 T CA -0.377 61.778 62.100 0.092 0.000 1.106 895 T CB 0.603 69.502 68.868 0.051 0.000 0.949 895 T HN 0.454 nan 8.240 nan 0.000 0.520 896 I N 0.700 121.351 120.570 0.135 0.000 3.039 896 I HA 0.224 4.398 4.170 0.007 0.000 0.270 896 I C 0.671 176.809 176.117 0.035 0.000 1.150 896 I CA 0.408 61.749 61.300 0.070 0.000 1.448 896 I CB 0.267 38.281 38.000 0.024 0.000 1.197 896 I HN 0.285 nan 8.210 nan 0.000 0.450 897 K N 1.251 121.675 120.400 0.040 0.000 2.551 897 K HA 0.516 4.840 4.320 0.007 0.000 0.269 897 K C -1.264 175.212 176.600 -0.207 0.000 0.949 897 K CA -0.493 55.716 56.287 -0.130 0.000 0.849 897 K CB 2.506 34.869 32.500 -0.228 0.000 1.411 897 K HN -0.068 nan 8.250 nan 0.000 0.432 898 E N 0.865 120.834 120.200 -0.384 0.000 2.244 898 E HA 0.508 4.862 4.350 0.007 0.000 0.266 898 E C -1.082 175.090 176.600 -0.713 0.000 0.914 898 E CA -0.808 55.371 56.400 -0.368 0.000 0.794 898 E CB 1.710 31.301 29.700 -0.182 0.000 1.210 898 E HN 0.320 nan 8.360 nan 0.000 0.414 899 Y N 0.319 120.413 120.300 -0.343 0.000 2.442 899 Y HA 0.282 4.836 4.550 0.007 0.000 0.344 899 Y C -0.604 175.054 175.900 -0.404 0.000 0.976 899 Y CA -0.998 56.815 58.100 -0.478 0.000 1.040 899 Y CB 1.890 39.728 38.460 -1.037 0.000 1.228 899 Y HN 0.359 nan 8.280 nan 0.000 0.451 900 D N 2.549 122.904 120.400 -0.074 0.000 2.440 900 D HA 0.252 4.896 4.640 0.007 0.000 0.252 900 D C -0.414 175.921 176.300 0.058 0.000 1.180 900 D CA -0.560 53.436 54.000 -0.007 0.000 0.894 900 D CB 0.927 41.725 40.800 -0.003 0.000 1.111 900 D HN 0.385 nan 8.370 nan 0.000 0.544 901 K N 2.132 122.609 120.400 0.128 0.000 2.493 901 K HA 0.151 4.475 4.320 0.007 0.000 0.207 901 K C 0.038 176.724 176.600 0.144 0.000 1.033 901 K CA -0.257 56.133 56.287 0.170 0.000 1.161 901 K CB 0.198 32.873 32.500 0.291 0.000 0.873 901 K HN 0.323 nan 8.250 nan 0.000 0.491 902 T N 0.828 115.451 114.554 0.115 0.000 2.871 902 T HA 0.146 4.500 4.350 0.007 0.000 0.296 902 T C 1.254 175.994 174.700 0.067 0.000 0.998 902 T CA 1.224 63.378 62.100 0.091 0.000 1.162 902 T CB 0.542 69.454 68.868 0.072 0.000 0.947 902 T HN 0.628 nan 8.240 nan 0.000 0.536 903 G N 2.187 111.021 108.800 0.056 0.000 2.184 903 G HA2 -0.131 3.833 3.960 0.007 0.000 0.264 903 G HA3 -0.131 3.833 3.960 0.007 0.000 0.264 903 G C 0.375 175.296 174.900 0.036 0.000 0.975 903 G CA 0.029 45.152 45.100 0.038 0.000 0.642 903 G HN 1.227 nan 8.290 nan 0.000 0.536 904 A N 0.539 123.390 122.820 0.051 0.000 2.507 904 A HA 0.571 4.895 4.320 0.007 0.000 0.235 904 A C -0.744 176.852 177.584 0.021 0.000 1.070 904 A CA 0.031 52.096 52.037 0.045 0.000 0.768 904 A CB -0.129 18.914 19.000 0.072 0.000 1.011 904 A HN 0.315 nan 8.150 nan 0.000 0.502 905 P HA 0.338 nan 4.420 nan 0.000 0.269 905 P C 0.020 177.305 177.300 -0.025 0.000 1.209 905 P CA 0.304 63.399 63.100 -0.007 0.000 0.776 905 P CB 0.371 32.066 31.700 -0.008 0.000 0.876 906 A N 1.975 124.770 122.820 -0.040 0.000 2.520 906 A HA 0.481 4.805 4.320 0.007 0.000 0.235 906 A C 0.969 178.505 177.584 -0.079 0.000 1.065 906 A CA 1.053 53.049 52.037 -0.069 0.000 0.764 906 A CB -1.074 17.882 19.000 -0.073 0.000 1.002 906 A HN 0.936 nan 8.150 nan 0.000 0.502 907 G N 0.848 109.579 108.800 -0.116 0.000 2.466 907 G HA2 -0.062 3.902 3.960 0.007 0.000 0.316 907 G HA3 -0.062 3.902 3.960 0.007 0.000 0.316 907 G C -0.436 174.391 174.900 -0.122 0.000 1.270 907 G CA -0.260 44.767 45.100 -0.123 0.000 0.982 907 G HN 0.935 nan 8.290 nan 0.000 0.506 908 K N 0.449 120.785 120.400 -0.107 0.000 2.527 908 K HA 0.312 4.636 4.320 0.007 0.000 0.278 908 K C -0.771 175.790 176.600 -0.064 0.000 0.981 908 K CA 0.554 56.785 56.287 -0.094 0.000 1.009 908 K CB 0.498 32.955 32.500 -0.071 0.000 0.895 908 K HN 0.527 nan 8.250 nan 0.000 0.493 909 D N 2.169 122.535 120.400 -0.057 0.000 2.620 909 D HA 0.173 4.817 4.640 0.007 0.000 0.252 909 D C -1.306 174.991 176.300 -0.004 0.000 1.207 909 D CA -0.574 53.418 54.000 -0.013 0.000 0.884 909 D CB 1.548 42.356 40.800 0.014 0.000 1.262 909 D HN 0.051 nan 8.370 nan 0.000 0.552 910 V N 5.003 124.922 119.914 0.009 0.000 2.432 910 V HA 0.291 4.415 4.120 0.007 0.000 0.271 910 V C 0.282 176.397 176.094 0.034 0.000 1.046 910 V CA -0.512 61.796 62.300 0.013 0.000 0.945 910 V CB 1.077 32.905 31.823 0.009 0.000 0.992 910 V HN 0.445 nan 8.190 nan 0.000 0.471 911 I N 5.052 125.643 120.570 0.036 0.000 2.347 911 I HA 0.443 4.617 4.170 0.007 0.000 0.283 911 I C 0.178 176.302 176.117 0.012 0.000 1.058 911 I CA -0.047 61.270 61.300 0.028 0.000 1.202 911 I CB 0.830 38.825 38.000 -0.008 0.000 1.386 911 I HN 0.720 nan 8.210 nan 0.000 0.475 912 E N 5.687 125.903 120.200 0.027 0.000 2.199 912 E HA 0.470 4.824 4.350 0.007 0.000 0.265 912 E C -1.035 175.561 176.600 -0.006 0.000 0.882 912 E CA -0.461 55.927 56.400 -0.020 0.000 0.759 912 E CB 1.736 31.427 29.700 -0.016 0.000 1.148 912 E HN 0.370 nan 8.360 nan 0.000 0.412 913 E N 2.094 122.244 120.200 -0.084 0.000 2.292 913 E HA 0.347 4.701 4.350 0.007 0.000 0.272 913 E C -1.341 175.056 176.600 -0.339 0.000 0.881 913 E CA -0.732 55.621 56.400 -0.078 0.000 0.754 913 E CB 2.233 32.000 29.700 0.111 0.000 1.201 913 E HN 0.318 nan 8.360 nan 0.000 0.425 914 S N 2.020 117.583 115.700 -0.229 0.000 2.451 914 S HA 0.552 5.026 4.470 0.007 0.000 0.301 914 S C -0.450 174.087 174.600 -0.106 0.000 1.116 914 S CA -0.646 57.374 58.200 -0.300 0.000 1.093 914 S CB 0.390 63.515 63.200 -0.125 0.000 1.017 914 S HN 0.277 nan 8.310 nan 0.000 0.482 915 F N 2.028 121.966 119.950 -0.019 0.000 2.361 915 F HA 0.323 4.853 4.527 0.005 0.000 0.364 915 F C 1.624 177.412 175.800 -0.021 0.000 1.120 915 F CA -0.784 57.201 58.000 -0.025 0.000 1.102 915 F CB 0.908 39.879 39.000 -0.047 0.000 1.183 915 F HN 0.617 nan 8.300 nan 0.000 0.476 916 E N 1.384 121.679 120.200 0.159 0.000 2.051 916 E HA -0.080 4.274 4.350 0.007 0.000 0.192 916 E C 0.407 177.051 176.600 0.072 0.000 0.991 916 E CA 1.066 57.516 56.400 0.082 0.000 0.799 916 E CB 0.021 29.756 29.700 0.058 0.000 0.748 916 E HN 0.449 nan 8.360 nan 0.000 0.449 917 T N 3.720 118.318 114.554 0.073 0.000 2.744 917 T HA 0.284 4.638 4.350 0.007 0.000 0.291 917 T C -2.440 172.294 174.700 0.057 0.000 0.957 917 T CA -1.488 60.639 62.100 0.044 0.000 1.002 917 T CB 1.540 70.418 68.868 0.016 0.000 0.919 917 T HN -0.094 nan 8.240 nan 0.000 0.468 918 P HA 0.203 nan 4.420 nan 0.000 0.266 918 P C -0.540 176.745 177.300 -0.024 0.000 1.195 918 P CA -0.154 62.985 63.100 0.066 0.000 0.768 918 P CB 0.407 32.133 31.700 0.043 0.000 0.838 919 I N 1.332 121.857 120.570 -0.075 0.000 2.359 919 I HA 0.170 4.344 4.170 0.007 0.000 0.294 919 I C 0.595 176.577 176.117 -0.226 0.000 0.987 919 I CA -0.377 60.732 61.300 -0.319 0.000 1.225 919 I CB 1.399 38.942 38.000 -0.761 0.000 1.366 919 I HN 0.212 nan 8.210 nan 0.000 0.466 920 S N 5.098 120.684 115.700 -0.190 0.000 2.430 920 S HA 0.753 5.227 4.470 0.007 0.000 0.289 920 S C -0.385 174.200 174.600 -0.026 0.000 1.143 920 S CA -0.411 57.748 58.200 -0.069 0.000 1.067 920 S CB 0.404 63.597 63.200 -0.013 0.000 0.964 920 S HN 0.694 nan 8.310 nan 0.000 0.485 921 A N 3.989 126.812 122.820 0.005 0.000 2.549 921 A HA 0.597 4.921 4.320 0.007 0.000 0.297 921 A C 0.208 177.811 177.584 0.032 0.000 1.061 921 A CA -0.702 51.399 52.037 0.107 0.000 0.690 921 A CB 1.407 20.487 19.000 0.133 0.000 1.287 921 A HN 0.751 nan 8.150 nan 0.000 0.402 922 K N -0.240 120.153 120.400 -0.012 0.000 2.335 922 K HA 0.267 4.591 4.320 0.007 0.000 0.195 922 K C -0.960 175.354 176.600 -0.478 0.000 1.058 922 K CA 0.710 56.833 56.287 -0.272 0.000 0.988 922 K CB 0.214 32.477 32.500 -0.395 0.000 0.880 922 K HN 0.686 nan 8.250 nan 0.000 0.513 923 Y N 0.080 120.443 120.300 0.105 0.000 2.477 923 Y HA 0.503 5.058 4.550 0.008 0.000 0.347 923 Y C -0.734 175.380 175.900 0.357 0.000 0.981 923 Y CA -1.096 57.125 58.100 0.201 0.000 1.033 923 Y CB 1.975 40.552 38.460 0.195 0.000 1.245 923 Y HN -0.137 nan 8.280 nan 0.000 0.455 924 I N 4.113 125.009 120.570 0.544 0.000 2.692 924 I HA 0.649 4.823 4.170 0.007 0.000 0.293 924 I C -1.429 175.017 176.117 0.550 0.000 1.200 924 I CA -0.585 61.062 61.300 0.577 0.000 1.036 924 I CB 1.571 39.876 38.000 0.508 0.000 1.258 924 I HN 0.909 nan 8.210 nan 0.000 0.421 925 R N 6.387 127.193 120.500 0.510 0.000 2.733 925 R HA 0.619 4.963 4.340 0.007 0.000 0.272 925 R C -2.269 174.304 176.300 0.455 0.000 1.029 925 R CA -1.062 55.278 56.100 0.400 0.000 0.888 925 R CB 1.414 31.782 30.300 0.113 0.000 1.251 925 R HN 0.526 nan 8.270 nan 0.000 0.464 926 L N 1.106 122.623 121.223 0.489 0.000 2.309 926 L HA 0.547 4.891 4.340 0.007 0.000 0.282 926 L C -0.575 176.506 176.870 0.351 0.000 1.036 926 L CA -0.735 54.427 54.840 0.536 0.000 0.806 926 L CB 2.217 44.702 42.059 0.711 0.000 1.220 926 L HN 0.715 nan 8.230 nan 0.000 0.429 927 T N 1.369 116.012 114.554 0.149 0.000 2.879 927 T HA 0.241 4.595 4.350 0.007 0.000 0.290 927 T C -0.174 174.296 174.700 -0.383 0.000 0.993 927 T CA -0.643 61.377 62.100 -0.133 0.000 0.975 927 T CB 1.679 70.462 68.868 -0.141 0.000 0.981 927 T HN 0.489 nan 8.240 nan 0.000 0.439 931 N N 2.802 121.538 118.700 0.061 0.000 2.353 931 N HA 0.202 4.946 4.740 0.007 0.000 0.248 931 N C -0.466 175.114 175.510 0.115 0.000 1.240 931 N CA 0.632 53.736 53.050 0.090 0.000 0.862 931 N CB 0.441 38.971 38.487 0.073 0.000 1.086 931 N HN 0.504 nan 8.380 nan 0.000 0.453 932 I N 1.234 121.896 120.570 0.154 0.000 2.644 932 I HA 0.160 4.334 4.170 0.007 0.000 0.291 932 I C -0.732 175.465 176.117 0.133 0.000 1.180 932 I CA -0.741 60.649 61.300 0.150 0.000 1.040 932 I CB 1.514 39.638 38.000 0.208 0.000 1.255 932 I HN 0.295 nan 8.210 nan 0.000 0.422 933 N N 7.425 126.175 118.700 0.084 0.000 3.103 933 N HA 0.235 4.979 4.740 0.007 0.000 0.305 933 N C -1.347 174.179 175.510 0.027 0.000 1.232 933 N CA 0.348 53.431 53.050 0.056 0.000 1.190 933 N CB -0.060 38.440 38.487 0.023 0.000 1.461 933 N HN 0.482 nan 8.380 nan 0.000 0.538 934 K N 0.719 121.162 120.400 0.072 0.000 2.502 934 K HA 0.285 4.609 4.320 0.007 0.000 0.257 934 K C -0.665 176.045 176.600 0.184 0.000 0.938 934 K CA -0.825 55.488 56.287 0.044 0.000 0.819 934 K CB 1.373 33.890 32.500 0.027 0.000 1.333 934 K HN 0.061 nan 8.250 nan 0.000 0.434 935 W N 1.978 123.252 121.300 -0.044 0.000 1.924 935 W HA 0.396 5.061 4.660 0.008 0.000 0.363 935 W C 0.034 176.473 176.519 -0.133 0.000 1.435 935 W CA -0.528 56.779 57.345 -0.064 0.000 1.497 935 W CB -0.067 29.405 29.460 0.021 0.000 1.263 935 W HN 0.282 nan 8.180 nan 0.000 0.667 936 L N 1.089 122.343 121.223 0.051 0.000 2.436 936 L HA 0.428 4.772 4.340 0.007 0.000 0.268 936 L C -0.075 176.605 176.870 -0.316 0.000 0.974 936 L CA -0.778 53.841 54.840 -0.368 0.000 0.826 936 L CB 2.032 43.676 42.059 -0.692 0.000 1.291 936 L HN 0.344 nan 8.230 nan 0.000 0.406 937 T N -1.244 112.903 114.554 -0.678 0.000 2.885 937 T HA 0.826 5.180 4.350 0.007 0.000 0.285 937 T C -0.719 173.425 174.700 -0.928 0.000 1.019 937 T CA -0.632 61.121 62.100 -0.579 0.000 1.010 937 T CB 1.760 70.277 68.868 -0.586 0.000 1.022 937 T HN 0.211 nan 8.240 nan 0.000 0.466 938 F N -0.346 119.552 119.950 -0.086 0.000 2.645 938 F HA 0.607 5.139 4.527 0.008 0.000 0.310 938 F C 0.915 176.695 175.800 -0.034 0.000 1.102 938 F CA -1.025 56.952 58.000 -0.039 0.000 0.952 938 F CB 2.586 41.703 39.000 0.195 0.000 1.326 938 F HN 0.643 nan 8.300 nan 0.000 0.456 939 S N -0.547 115.214 115.700 0.102 0.000 2.663 939 S HA 0.212 4.686 4.470 0.007 0.000 0.247 939 S C -0.732 173.877 174.600 0.014 0.000 1.074 939 S CA -0.038 58.179 58.200 0.027 0.000 0.955 939 S CB 0.994 64.171 63.200 -0.039 0.000 0.901 939 S HN 0.603 nan 8.310 nan 0.000 0.505 940 E N -0.296 119.827 120.200 -0.128 0.000 2.400 940 E HA 0.529 4.883 4.350 0.007 0.000 0.285 940 E C -2.284 174.066 176.600 -0.416 0.000 1.005 940 E CA -0.379 55.962 56.400 -0.098 0.000 0.816 940 E CB 0.937 30.613 29.700 -0.040 0.000 1.220 940 E HN 0.079 nan 8.360 nan 0.000 0.426 941 F N 2.031 121.978 119.950 -0.006 0.000 2.539 941 F HA 0.832 5.363 4.527 0.006 0.000 0.328 941 F C -0.033 175.839 175.800 0.120 0.000 1.148 941 F CA -0.557 57.401 58.000 -0.070 0.000 0.940 941 F CB 2.181 40.947 39.000 -0.390 0.000 1.194 941 F HN 0.489 nan 8.300 nan 0.000 0.438 942 A N 3.966 127.048 122.820 0.436 0.000 2.498 942 A HA 0.954 5.278 4.320 0.007 0.000 0.298 942 A C -0.977 176.814 177.584 0.345 0.000 1.075 942 A CA -0.747 51.475 52.037 0.309 0.000 0.714 942 A CB 1.531 20.637 19.000 0.178 0.000 1.299 942 A HN 0.782 nan 8.150 nan 0.000 0.407 943 I N -1.540 119.163 120.570 0.222 0.000 2.910 943 I HA 0.877 5.051 4.170 0.007 0.000 0.310 943 I C -1.064 175.089 176.117 0.060 0.000 1.043 943 I CA -1.231 60.159 61.300 0.150 0.000 1.053 943 I CB 2.160 40.264 38.000 0.174 0.000 1.242 943 I HN 0.234 nan 8.210 nan 0.000 0.452 944 V N 2.859 122.773 119.914 -0.001 0.000 2.409 944 V HA 0.719 4.843 4.120 0.007 0.000 0.291 944 V C -0.100 175.988 176.094 -0.011 0.000 1.020 944 V CA 0.028 62.311 62.300 -0.027 0.000 0.848 944 V CB 0.997 32.767 31.823 -0.090 0.000 0.990 944 V HN 0.942 nan 8.190 nan 0.000 0.430 945 S N 0.000 115.704 115.700 0.007 0.000 2.498 945 S HA 0.000 4.474 4.470 0.007 0.000 0.327 945 S CA 0.000 58.210 58.200 0.017 0.000 1.107 945 S CB 0.000 63.220 63.200 0.034 0.000 0.593 945 S HN 0.000 nan 8.310 nan 0.000 0.517