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 1qkl_14_A DATA FIRST_RESID 801 DATA SEQUENCE MSDNEDNFDG DDFDDVEEDE GLDDLENAEE EGQENVEILP SGERPQANQK DATA SEQUENCE RITTPYMTKY ERARVLGTRA LQIAMCAPVM VELEGETDPL LIAMKELKAR DATA SEQUENCE KIPIIIRRYL PDGSYEDWGV DELIITD 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 801 M HA 0.000 4.481 4.480 0.001 0.000 0.227 801 M C 0.000 176.300 176.300 -0.001 0.000 1.140 801 M CA 0.000 55.300 55.300 0.000 0.000 0.988 801 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 802 S N 2.769 118.468 115.700 -0.003 0.000 2.257 802 S HA 0.195 4.663 4.470 -0.003 0.000 0.191 802 S C -1.467 173.129 174.600 -0.008 0.000 1.386 802 S CA -0.054 58.143 58.200 -0.005 0.000 1.233 802 S CB 0.072 63.269 63.200 -0.005 0.000 1.138 802 S HN -0.126 8.182 8.310 -0.003 0.000 0.483 803 D N 2.134 122.530 120.400 -0.007 0.000 2.461 803 D HA 0.186 4.817 4.640 -0.015 0.000 0.240 803 D C -1.324 174.968 176.300 -0.014 0.000 1.094 803 D CA 0.128 54.122 54.000 -0.011 0.000 0.868 803 D CB 0.808 41.603 40.800 -0.007 0.000 1.062 803 D HN -0.030 8.338 8.370 -0.004 0.000 0.530 804 N N 2.500 121.185 118.700 -0.025 0.000 2.653 804 N HA 0.206 4.935 4.740 -0.019 0.000 0.294 804 N C -1.093 174.376 175.510 -0.068 0.000 1.305 804 N CA -0.506 52.523 53.050 -0.034 0.000 0.827 804 N CB 2.393 40.861 38.487 -0.033 0.000 1.415 804 N HN 0.157 8.520 8.380 -0.029 0.000 0.546 805 E N 0.670 120.803 120.200 -0.111 0.000 2.229 805 E HA 0.018 4.287 4.350 -0.136 0.000 0.283 805 E C 0.510 176.953 176.600 -0.261 0.000 1.030 805 E CA -0.305 55.978 56.400 -0.194 0.000 0.836 805 E CB 1.039 30.572 29.700 -0.279 0.000 1.068 805 E HN 0.298 8.601 8.360 -0.095 0.000 0.401 806 D N 4.396 124.676 120.400 -0.201 0.000 2.106 806 D HA -0.272 4.286 4.640 -0.137 0.000 0.191 806 D C 0.507 176.651 176.300 -0.261 0.000 0.997 806 D CA 2.011 55.905 54.000 -0.176 0.000 0.834 806 D CB 0.707 41.437 40.800 -0.117 0.000 0.956 806 D HN 0.290 8.568 8.370 -0.155 0.000 0.448 807 N N -2.605 115.876 118.700 -0.364 0.000 3.680 807 N HA 0.015 4.487 4.740 -0.446 0.000 0.336 807 N C -1.971 173.093 175.510 -0.744 0.000 1.502 807 N CA -0.520 52.271 53.050 -0.432 0.000 0.658 807 N CB 1.019 39.414 38.487 -0.152 0.000 3.070 807 N HN -0.544 7.638 8.380 -0.330 0.000 0.554 808 F N -0.888 119.062 119.950 -0.001 0.000 2.739 808 F HA 0.239 4.763 4.527 -0.004 0.000 0.366 808 F C -1.506 174.293 175.800 -0.002 0.000 1.279 808 F CA 0.328 58.326 58.000 -0.004 0.000 1.151 808 F CB 0.660 39.656 39.000 -0.007 0.000 1.132 808 F HN -0.000 8.315 8.300 0.026 0.000 0.511 809 D N -0.683 119.787 120.400 0.117 0.000 2.752 809 D HA 0.215 4.911 4.640 0.093 0.000 0.242 809 D C 0.526 176.856 176.300 0.050 0.000 1.295 809 D CA 0.680 54.731 54.000 0.085 0.000 0.846 809 D CB 0.880 41.727 40.800 0.078 0.000 1.454 809 D HN -0.504 7.894 8.370 0.048 0.000 0.535 810 G N 1.574 110.404 108.800 0.049 0.000 2.492 810 G HA2 -0.061 3.919 3.960 0.033 0.000 0.214 810 G HA3 -0.061 3.911 3.960 0.021 0.000 0.214 810 G C -0.664 174.264 174.900 0.048 0.000 1.147 810 G CA 0.465 45.587 45.100 0.036 0.000 0.809 810 G HN 0.351 8.678 8.290 0.063 0.000 0.533 811 D N -1.362 119.079 120.400 0.068 0.000 2.895 811 D HA 0.056 4.732 4.640 0.060 0.000 0.320 811 D C -1.512 174.846 176.300 0.096 0.000 1.249 811 D CA -0.840 53.208 54.000 0.079 0.000 0.997 811 D CB 1.322 42.182 40.800 0.100 0.000 1.430 811 D HN -0.756 7.660 8.370 0.076 0.000 0.558 812 D N -1.820 118.650 120.400 0.115 0.000 2.894 812 D HA 0.117 4.813 4.640 0.094 0.000 0.248 812 D C -1.466 174.969 176.300 0.226 0.000 1.291 812 D CA 0.102 54.176 54.000 0.124 0.000 0.840 812 D CB 0.072 40.927 40.800 0.091 0.000 1.044 812 D HN 0.056 8.492 8.370 0.109 0.000 0.484 813 F N -0.385 119.574 119.950 0.016 0.000 2.671 813 F HA 0.245 4.779 4.527 0.012 0.000 0.384 813 F C -1.762 174.049 175.800 0.018 0.000 1.351 813 F CA -0.504 57.505 58.000 0.014 0.000 1.151 813 F CB 1.305 40.313 39.000 0.012 0.000 1.147 813 F HN -0.410 8.144 8.300 0.223 -0.120 0.513 814 D N -0.361 119.972 120.400 -0.112 0.000 2.804 814 D HA 0.213 4.702 4.640 -0.253 0.000 0.308 814 D C -0.910 175.308 176.300 -0.136 0.000 1.371 814 D CA 0.725 54.635 54.000 -0.150 0.000 0.823 814 D CB 1.355 42.146 40.800 -0.014 0.000 1.126 814 D HN -0.086 8.278 8.370 -0.011 0.000 0.467 815 D N -1.375 118.923 120.400 -0.171 0.000 2.692 815 D HA 0.082 4.663 4.640 -0.099 0.000 0.290 815 D C -1.200 175.021 176.300 -0.130 0.000 1.455 815 D CA -0.243 53.689 54.000 -0.113 0.000 0.796 815 D CB 0.324 41.090 40.800 -0.057 0.000 1.131 815 D HN 0.204 8.371 8.370 -0.241 0.058 0.467 816 V N -4.980 114.808 119.914 -0.210 0.000 2.320 816 V HA 0.364 4.422 4.120 -0.104 0.000 0.257 816 V C -1.034 174.963 176.094 -0.162 0.000 0.996 816 V CA -0.625 61.574 62.300 -0.168 0.000 0.928 816 V CB -0.341 31.366 31.823 -0.194 0.000 1.169 816 V HN -0.542 7.467 8.190 -0.302 0.000 0.475 817 E N 2.784 122.915 120.200 -0.116 0.000 2.948 817 E HA 0.105 4.405 4.350 -0.084 0.000 0.186 817 E C -0.697 175.865 176.600 -0.063 0.000 0.951 817 E CA -0.051 56.295 56.400 -0.091 0.000 1.308 817 E CB 1.158 30.796 29.700 -0.103 0.000 1.037 817 E HN 0.057 8.357 8.360 -0.101 0.000 0.469 818 E N 1.223 121.390 120.200 -0.055 0.000 1.996 818 E HA -0.006 4.318 4.350 -0.043 0.000 0.280 818 E C -1.082 175.499 176.600 -0.032 0.000 1.092 818 E CA 0.170 56.545 56.400 -0.042 0.000 0.862 818 E CB 0.095 29.770 29.700 -0.040 0.000 1.066 818 E HN -0.148 8.176 8.360 -0.059 0.000 0.396 819 D N 4.586 124.970 120.400 -0.028 0.000 2.505 819 D HA 0.200 4.829 4.640 -0.019 0.000 0.249 819 D C -0.256 176.034 176.300 -0.017 0.000 1.082 819 D CA -0.180 53.808 54.000 -0.020 0.000 0.839 819 D CB 1.745 42.534 40.800 -0.018 0.000 1.317 819 D HN 0.099 8.451 8.370 -0.030 0.000 0.497 820 E N 3.973 124.165 120.200 -0.013 0.000 3.568 820 E HA 0.264 4.607 4.350 -0.011 0.000 0.213 820 E C -0.691 175.905 176.600 -0.006 0.000 1.197 820 E CA -0.193 56.201 56.400 -0.010 0.000 1.126 820 E CB -0.641 29.053 29.700 -0.010 0.000 1.285 820 E HN 0.342 8.694 8.360 -0.013 0.000 0.418 821 G N 1.071 109.868 108.800 -0.005 0.000 3.152 821 G HA2 -0.052 4.022 3.960 -0.001 0.000 0.157 821 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.157 821 G C -1.008 173.892 174.900 0.001 0.000 1.786 821 G CA 0.112 45.211 45.100 -0.001 0.000 1.055 821 G HN 0.114 8.400 8.290 -0.007 0.000 0.528 822 L N -4.301 116.924 121.223 0.002 0.000 1.612 822 L HA 0.404 4.745 4.340 0.002 0.000 0.080 822 L C -0.682 176.190 176.870 0.003 0.000 1.593 822 L CA 1.303 56.145 54.840 0.004 0.000 1.042 822 L CB 0.895 42.958 42.059 0.007 0.000 2.020 822 L HN 0.267 8.498 8.230 0.002 0.000 0.430 823 D N -2.532 117.871 120.400 0.005 0.000 2.489 823 D HA 0.133 4.774 4.640 0.003 0.000 0.231 823 D C -1.264 175.039 176.300 0.005 0.000 1.114 823 D CA 1.310 55.312 54.000 0.004 0.000 0.842 823 D CB 0.831 41.634 40.800 0.005 0.000 1.133 823 D HN 0.219 8.592 8.370 0.006 0.000 0.506 824 D N -2.864 117.539 120.400 0.006 0.000 2.936 824 D HA -0.024 4.619 4.640 0.005 0.000 0.297 824 D C -1.019 175.285 176.300 0.007 0.000 1.677 824 D CA -0.005 53.999 54.000 0.006 0.000 0.821 824 D CB 0.277 41.081 40.800 0.007 0.000 1.358 824 D HN -0.342 8.032 8.370 0.007 0.000 0.448 825 L N 1.229 122.455 121.223 0.006 0.000 2.709 825 L HA 0.112 4.456 4.340 0.006 0.000 0.236 825 L C -0.885 175.986 176.870 0.002 0.000 1.266 825 L CA 0.004 54.847 54.840 0.005 0.000 0.987 825 L CB 0.348 42.411 42.059 0.007 0.000 1.306 825 L HN -0.366 7.867 8.230 0.005 0.000 0.467 826 E N 2.298 122.499 120.200 0.002 0.000 1.856 826 E HA -0.027 4.322 4.350 -0.002 0.000 0.263 826 E C -0.378 176.222 176.600 -0.000 0.000 1.137 826 E CA -0.752 55.648 56.400 0.000 0.000 1.007 826 E CB -0.838 28.863 29.700 0.002 0.000 1.117 826 E HN 0.139 8.501 8.360 0.003 0.000 0.438 827 N N 1.352 120.050 118.700 -0.002 0.000 2.701 827 N HA -0.406 4.330 4.740 -0.006 0.000 0.252 827 N C -0.948 174.561 175.510 -0.001 0.000 1.002 827 N CA 0.784 53.832 53.050 -0.003 0.000 0.758 827 N CB -1.310 37.176 38.487 -0.002 0.000 0.937 827 N HN -0.099 8.278 8.380 -0.004 0.000 0.538 828 A N -0.914 121.906 122.820 0.000 0.000 1.819 828 A HA -0.137 4.186 4.320 0.004 0.000 0.215 828 A C 0.960 178.544 177.584 0.001 0.000 1.226 828 A CA 2.060 54.098 52.037 0.002 0.000 0.608 828 A CB 0.066 19.069 19.000 0.004 0.000 0.877 828 A HN 0.078 8.210 8.150 -0.000 0.018 0.452 829 E N -3.134 117.066 120.200 -0.001 0.000 2.907 829 E HA 0.011 4.359 4.350 -0.003 0.000 0.197 829 E C 0.056 176.649 176.600 -0.013 0.000 1.150 829 E CA -0.181 56.217 56.400 -0.004 0.000 1.134 829 E CB 0.819 30.520 29.700 0.001 0.000 2.214 829 E HN -0.293 8.067 8.360 0.000 0.000 0.541 830 E N -0.434 119.757 120.200 -0.016 0.000 3.065 830 E HA -0.238 4.086 4.350 -0.042 0.000 0.277 830 E C -1.456 175.110 176.600 -0.056 0.000 1.008 830 E CA 0.496 56.872 56.400 -0.040 0.000 0.864 830 E CB -0.194 29.482 29.700 -0.040 0.000 1.439 830 E HN -0.115 8.241 8.360 -0.006 0.000 0.445 831 E N -1.120 119.059 120.200 -0.034 0.000 2.259 831 E HA -0.033 4.292 4.350 -0.041 0.000 0.281 831 E C -0.185 176.395 176.600 -0.034 0.000 1.037 831 E CA 0.369 56.749 56.400 -0.033 0.000 0.854 831 E CB 0.122 29.813 29.700 -0.015 0.000 1.051 831 E HN -0.254 8.035 8.360 -0.020 0.059 0.409 832 G N 4.325 113.097 108.800 -0.046 0.000 2.428 832 G HA2 -0.066 3.870 3.960 -0.039 0.000 0.304 832 G HA3 -0.066 3.897 3.960 0.005 0.000 0.304 832 G C -2.098 172.789 174.900 -0.021 0.000 1.303 832 G CA 0.075 45.159 45.100 -0.026 0.000 0.825 832 G HN 0.193 8.451 8.290 -0.054 0.000 0.484 833 Q N 0.518 120.332 119.800 0.023 0.000 3.405 833 Q HA 0.062 4.415 4.340 0.023 0.000 0.184 833 Q C -2.554 173.515 176.000 0.116 0.000 0.784 833 Q CA 0.573 56.405 55.803 0.048 0.000 0.963 833 Q CB 0.755 29.517 28.738 0.040 0.000 1.539 833 Q HN 0.144 8.447 8.270 0.057 0.000 0.486 834 E N 2.581 122.891 120.200 0.183 0.000 2.415 834 E HA 0.145 4.707 4.350 0.218 -0.081 0.302 834 E C -1.338 175.474 176.600 0.354 0.000 0.907 834 E CA -0.165 56.388 56.400 0.255 0.000 0.798 834 E CB 2.644 32.501 29.700 0.261 0.000 1.315 834 E HN 0.043 8.506 8.360 0.172 0.000 0.396 835 N N 5.432 124.337 118.700 0.341 0.000 2.411 835 N HA -0.135 4.809 4.740 0.340 0.000 0.261 835 N C -1.686 174.145 175.510 0.535 0.000 1.248 835 N CA 0.569 53.867 53.050 0.413 0.000 0.885 835 N CB 0.283 38.972 38.487 0.337 0.000 1.062 835 N HN 0.049 8.609 8.380 0.301 0.000 0.471 836 V N 4.692 124.846 119.914 0.399 0.000 2.444 836 V HA 0.851 5.253 4.120 0.057 -0.248 0.294 836 V C -1.228 174.968 176.094 0.169 0.000 1.022 836 V CA -2.350 60.022 62.300 0.120 0.000 0.850 836 V CB 2.839 34.435 31.823 -0.378 0.000 0.992 836 V HN 0.416 8.846 8.190 0.400 0.000 0.426 837 E N 7.293 127.609 120.200 0.194 0.000 2.446 837 E HA 0.252 4.712 4.350 0.183 0.000 0.251 837 E C -1.842 174.780 176.600 0.036 0.000 1.087 837 E CA -2.369 54.147 56.400 0.194 0.000 0.937 837 E CB 3.149 33.059 29.700 0.349 0.000 1.254 837 E HN 0.546 8.835 8.360 0.005 0.074 0.479 838 I N -2.485 118.109 120.570 0.040 0.000 2.722 838 I HA 0.343 4.500 4.170 -0.022 0.000 0.295 838 I C -1.170 174.958 176.117 0.018 0.000 1.161 838 I CA -1.441 59.860 61.300 0.002 0.000 1.032 838 I CB 2.673 40.667 38.000 -0.009 0.000 1.244 838 I HN 0.260 8.510 8.210 0.067 0.000 0.421 839 L N 3.546 124.775 121.223 0.010 0.000 2.794 839 L HA 0.446 4.795 4.340 0.016 0.000 0.261 839 L C -3.292 173.583 176.870 0.008 0.000 0.989 839 L CA -1.885 52.965 54.840 0.016 0.000 0.900 839 L CB 4.155 46.232 42.059 0.031 0.000 1.473 839 L HN 0.565 8.794 8.230 -0.003 0.000 0.414 840 P HA 0.030 nan 4.420 nan 0.000 0.265 840 P C -1.179 176.125 177.300 0.007 0.000 1.193 840 P CA -0.453 62.649 63.100 0.004 0.000 0.765 840 P CB -0.022 31.681 31.700 0.006 0.000 0.823 841 S N 4.262 119.963 115.700 0.001 0.000 2.631 841 S HA -0.349 4.145 4.470 0.006 -0.020 0.311 841 S C -0.166 174.443 174.600 0.014 0.000 1.254 841 S CA 1.972 60.175 58.200 0.005 0.000 1.039 841 S CB 0.271 63.469 63.200 -0.003 0.000 0.753 841 S HN -0.275 8.032 8.310 -0.005 0.000 0.494 842 G N 3.435 112.250 108.800 0.024 0.000 4.132 842 G HA2 0.069 4.045 3.960 0.027 0.000 0.269 842 G HA3 0.069 4.041 3.960 0.019 0.000 0.269 842 G C -1.429 173.491 174.900 0.034 0.000 2.594 842 G CA 0.224 45.340 45.100 0.026 0.000 0.600 842 G HN -0.093 8.186 8.290 0.030 0.030 0.341 843 E N 1.585 121.806 120.200 0.034 0.000 2.676 843 E HA -0.154 4.232 4.350 0.059 0.000 0.318 843 E C -0.222 176.392 176.600 0.022 0.000 1.514 843 E CA -1.545 54.880 56.400 0.041 0.000 1.667 843 E CB -1.629 28.096 29.700 0.042 0.000 1.336 843 E HN 0.068 8.701 8.360 0.027 -0.257 0.492 844 R N 2.535 123.044 120.500 0.015 0.000 2.513 844 R HA -0.037 4.306 4.340 0.006 0.000 0.333 844 R C -1.133 175.163 176.300 -0.005 0.000 0.925 844 R CA -1.190 54.912 56.100 0.005 0.000 1.072 844 R CB 0.060 30.362 30.300 0.004 0.000 0.914 844 R HN 0.200 8.387 8.270 0.020 0.096 0.408 845 P HA 0.036 nan 4.420 nan 0.000 0.235 845 P C -1.359 175.931 177.300 -0.016 0.000 1.720 845 P CA 0.612 63.707 63.100 -0.009 0.000 1.003 845 P CB -1.467 30.231 31.700 -0.004 0.000 1.968 846 Q N -0.094 119.691 119.800 -0.024 0.000 1.835 846 Q HA 0.016 4.340 4.340 -0.026 0.000 0.166 846 Q C -0.540 175.437 176.000 -0.038 0.000 0.676 846 Q CA 0.823 56.611 55.803 -0.025 0.000 0.752 846 Q CB 0.989 29.718 28.738 -0.014 0.000 1.193 846 Q HN 0.366 8.550 8.270 -0.029 0.069 0.372 847 A N 0.431 123.225 122.820 -0.043 0.000 2.411 847 A HA 0.073 4.362 4.320 -0.052 0.000 0.251 847 A C -0.557 176.953 177.584 -0.122 0.000 1.317 847 A CA -0.082 51.918 52.037 -0.062 0.000 0.904 847 A CB 0.441 19.418 19.000 -0.037 0.000 0.993 847 A HN -0.577 7.553 8.150 -0.033 0.000 0.504 848 N N -0.790 117.837 118.700 -0.121 0.000 2.381 848 N HA -0.261 4.351 4.740 -0.213 0.000 0.288 848 N C -0.489 174.869 175.510 -0.254 0.000 1.346 848 N CA 1.021 53.961 53.050 -0.183 0.000 0.970 848 N CB -0.511 37.902 38.487 -0.124 0.000 1.351 848 N HN -0.055 8.165 8.380 -0.086 0.108 0.488 849 Q N 3.856 123.419 119.800 -0.394 0.000 2.298 849 Q HA 0.042 4.199 4.340 -0.305 0.000 0.181 849 Q C -1.417 174.260 176.000 -0.538 0.000 1.004 849 Q CA -0.565 54.977 55.803 -0.436 0.000 1.050 849 Q CB 2.409 30.823 28.738 -0.540 0.000 1.254 849 Q HN 0.006 7.997 8.270 -0.465 0.000 0.531 850 K N -4.345 115.773 120.400 -0.470 0.000 2.774 850 K HA 0.295 4.569 4.320 -0.501 -0.255 0.283 850 K C -1.379 175.088 176.600 -0.222 0.000 1.050 850 K CA -0.080 55.982 56.287 -0.375 0.000 0.872 850 K CB 1.918 34.268 32.500 -0.251 0.000 1.434 850 K HN 0.354 8.349 8.250 -0.426 0.000 0.372 851 R N 0.580 121.012 120.500 -0.113 0.000 3.602 851 R HA 0.011 4.328 4.340 -0.038 0.000 0.030 851 R C -1.182 175.136 176.300 0.029 0.000 0.816 851 R CA 1.450 57.525 56.100 -0.042 0.000 2.885 851 R CB 1.048 31.310 30.300 -0.063 0.000 1.029 851 R HN 0.465 8.693 8.270 -0.071 0.000 0.515 852 I N -4.381 116.235 120.570 0.076 0.000 5.144 852 I HA 0.137 4.362 4.170 0.091 0.000 0.368 852 I C -1.743 174.473 176.117 0.165 0.000 1.191 852 I CA 0.439 61.803 61.300 0.106 0.000 1.502 852 I CB 1.161 39.215 38.000 0.090 0.000 1.842 852 I HN -0.067 8.188 8.210 0.075 0.000 0.617 853 T N 2.672 117.377 114.554 0.252 0.000 2.734 853 T HA -0.198 4.261 4.350 0.183 0.000 0.269 853 T C 0.676 175.529 174.700 0.255 0.000 0.964 853 T CA 0.570 62.853 62.100 0.305 0.000 1.226 853 T CB -0.845 68.418 68.868 0.659 0.000 0.910 853 T HN -0.434 7.947 8.240 0.235 0.000 0.534 854 T N 8.194 122.806 114.554 0.098 0.000 2.905 854 T HA -0.127 4.276 4.350 0.088 0.000 0.299 854 T C -0.783 173.866 174.700 -0.084 0.000 1.024 854 T CA -0.412 61.716 62.100 0.047 0.000 1.151 854 T CB 0.308 69.188 68.868 0.019 0.000 0.987 854 T HN -0.307 7.984 8.240 0.086 0.000 0.535 855 P HA -0.137 nan 4.420 nan 0.000 0.232 855 P C -1.875 175.359 177.300 -0.110 0.000 1.606 855 P CA 0.378 63.366 63.100 -0.187 0.000 1.105 855 P CB -1.319 30.410 31.700 0.048 0.000 1.919 856 Y N -0.318 119.728 120.300 -0.423 0.000 2.051 856 Y HA -0.089 4.385 4.550 -0.269 -0.085 0.311 856 Y C -2.798 172.924 175.900 -0.296 0.000 1.253 856 Y CA -0.237 57.692 58.100 -0.285 0.000 1.608 856 Y CB 0.885 39.247 38.460 -0.163 0.000 1.293 856 Y HN 0.360 8.326 8.280 -0.450 0.044 0.374 857 M N 5.889 125.218 119.600 -0.452 0.000 2.231 857 M HA -0.056 4.405 4.480 -0.302 -0.162 0.299 857 M C -1.091 175.139 176.300 -0.116 0.000 1.076 857 M CA 1.821 56.931 55.300 -0.316 0.000 1.152 857 M CB 1.598 33.988 32.600 -0.351 0.000 1.414 857 M HN 0.408 8.491 8.290 -0.558 -0.128 0.439 858 T N -3.804 110.737 114.554 -0.022 0.000 2.841 858 T HA 0.577 5.045 4.350 0.195 0.000 0.283 858 T C 1.156 175.898 174.700 0.070 0.000 1.000 858 T CA -2.466 59.695 62.100 0.101 0.000 0.977 858 T CB 3.182 72.130 68.868 0.133 0.000 0.979 858 T HN 0.317 8.864 8.240 -0.065 -0.346 0.446 859 K N 3.919 124.371 120.400 0.087 0.000 2.229 859 K HA -0.537 3.845 4.320 0.037 -0.040 0.211 859 K C 0.649 177.328 176.600 0.131 0.000 1.044 859 K CA 3.350 59.684 56.287 0.079 0.000 0.935 859 K CB -1.120 31.434 32.500 0.090 0.000 0.732 859 K HN 0.159 8.641 8.250 0.117 -0.162 0.478 860 Y N 1.641 121.951 120.300 0.016 0.000 2.114 860 Y HA -0.354 4.207 4.550 0.019 0.000 0.284 860 Y C 1.444 177.352 175.900 0.014 0.000 1.143 860 Y CA 0.711 58.822 58.100 0.019 0.000 1.135 860 Y CB -0.844 37.635 38.460 0.030 0.000 0.980 860 Y HN -0.423 7.975 8.280 0.252 0.034 0.499 861 E N -1.441 118.594 120.200 -0.275 0.000 2.114 861 E HA -0.528 3.472 4.350 -0.582 0.000 0.199 861 E C 2.662 179.133 176.600 -0.215 0.000 1.008 861 E CA 3.355 59.537 56.400 -0.365 0.000 0.810 861 E CB -0.737 28.836 29.700 -0.212 0.000 0.739 861 E HN -0.044 8.269 8.360 -0.079 0.000 0.456 862 R N -2.131 118.304 120.500 -0.109 0.000 2.115 862 R HA -0.202 4.094 4.340 -0.073 0.000 0.226 862 R C 1.973 178.266 176.300 -0.012 0.000 1.100 862 R CA 2.412 58.476 56.100 -0.060 0.000 0.980 862 R CB -0.159 30.115 30.300 -0.043 0.000 0.875 862 R HN -0.777 7.365 8.270 -0.079 0.080 0.445 863 A N -0.434 122.416 122.820 0.049 0.000 2.119 863 A HA -0.061 4.307 4.320 0.079 0.000 0.216 863 A C 2.483 180.144 177.584 0.129 0.000 1.152 863 A CA 2.627 54.737 52.037 0.122 0.000 0.708 863 A CB -0.664 18.474 19.000 0.230 0.000 0.805 863 A HN 0.761 8.706 8.150 0.067 0.245 0.460 864 R N -1.562 118.957 120.500 0.033 0.000 2.140 864 R HA -0.019 4.407 4.340 0.144 0.000 0.213 864 R C 1.923 178.212 176.300 -0.017 0.000 1.059 864 R CA 2.170 58.278 56.100 0.014 0.000 1.000 864 R CB 0.278 30.427 30.300 -0.251 0.000 0.910 864 R HN 0.465 8.439 8.270 -0.094 0.240 0.455 865 V N 2.061 121.943 119.914 -0.055 0.000 2.220 865 V HA -0.458 3.639 4.120 -0.038 0.000 0.246 865 V C 1.203 177.291 176.094 -0.010 0.000 1.049 865 V CA 4.720 66.997 62.300 -0.038 0.000 1.003 865 V CB -0.171 31.619 31.823 -0.055 0.000 0.634 865 V HN -0.113 7.921 8.190 -0.090 0.103 0.444 866 L N -1.930 119.293 121.223 -0.001 0.000 2.043 866 L HA -0.348 3.994 4.340 0.003 0.000 0.212 866 L C 2.045 178.926 176.870 0.018 0.000 1.075 866 L CA 3.643 58.488 54.840 0.009 0.000 0.752 866 L CB -0.643 41.426 42.059 0.017 0.000 0.891 866 L HN 0.535 8.646 8.230 -0.004 0.118 0.432 867 G N -2.677 106.141 108.800 0.030 0.000 2.394 867 G HA2 -0.295 3.695 3.960 0.050 0.000 0.214 867 G HA3 -0.295 3.683 3.960 0.030 0.000 0.214 867 G C 0.979 175.895 174.900 0.026 0.000 1.176 867 G CA 2.103 47.224 45.100 0.035 0.000 0.786 867 G HN -0.503 7.727 8.290 0.038 0.083 0.533 868 T N 2.799 117.366 114.554 0.022 0.000 3.055 868 T HA -0.114 4.248 4.350 0.019 0.000 0.265 868 T C 1.829 176.534 174.700 0.008 0.000 1.111 868 T CA 3.102 65.212 62.100 0.016 0.000 1.118 868 T CB 0.077 68.954 68.868 0.014 0.000 0.909 868 T HN 0.515 8.573 8.240 0.021 0.195 0.501 869 R N 1.664 122.167 120.500 0.005 0.000 2.057 869 R HA -0.081 4.260 4.340 0.001 0.000 0.224 869 R C 1.315 177.617 176.300 0.004 0.000 1.136 869 R CA 2.799 58.900 56.100 0.002 0.000 0.968 869 R CB -0.239 30.059 30.300 -0.003 0.000 0.863 869 R HN 0.785 8.803 8.270 0.006 0.256 0.433 870 A N -0.255 122.569 122.820 0.007 0.000 2.009 870 A HA -0.271 4.052 4.320 0.006 0.000 0.222 870 A C 2.195 179.783 177.584 0.007 0.000 1.175 870 A CA 3.105 55.147 52.037 0.008 0.000 0.651 870 A CB -0.617 18.390 19.000 0.012 0.000 0.815 870 A HN 0.481 8.495 8.150 0.008 0.140 0.459 871 L N -6.287 114.941 121.223 0.009 0.000 2.253 871 L HA -0.202 4.142 4.340 0.007 0.000 0.205 871 L C 2.073 178.946 176.870 0.006 0.000 1.078 871 L CA 1.859 56.704 54.840 0.008 0.000 0.805 871 L CB -0.690 41.375 42.059 0.010 0.000 0.963 871 L HN -0.720 7.492 8.230 0.011 0.024 0.459 872 Q N -0.528 119.275 119.800 0.006 0.000 2.084 872 Q HA -0.310 4.033 4.340 0.005 0.000 0.202 872 Q C 2.588 178.590 176.000 0.003 0.000 0.978 872 Q CA 3.290 59.096 55.803 0.005 0.000 0.844 872 Q CB 0.124 28.864 28.738 0.004 0.000 0.898 872 Q HN -0.587 7.623 8.270 0.007 0.064 0.426 873 I N -5.256 115.316 120.570 0.003 0.000 2.500 873 I HA -0.039 4.223 4.170 0.001 -0.091 0.252 873 I C 1.473 177.591 176.117 0.002 0.000 1.142 873 I CA 2.257 63.558 61.300 0.002 0.000 1.451 873 I CB -0.338 37.663 38.000 0.001 0.000 1.093 873 I HN 0.717 8.798 8.210 0.003 0.130 0.430 874 A N -0.915 121.907 122.820 0.003 0.000 2.125 874 A HA -0.197 4.208 4.320 0.002 -0.084 0.219 874 A C 0.297 177.882 177.584 0.002 0.000 1.156 874 A CA 2.340 54.378 52.037 0.003 0.000 0.671 874 A CB -0.954 18.049 19.000 0.004 0.000 0.794 874 A HN -0.288 7.656 8.150 0.004 0.207 0.459 875 M N -4.543 115.058 119.600 0.002 0.000 2.155 875 M HA -0.230 4.251 4.480 0.002 0.000 0.258 875 M C 0.074 176.375 176.300 0.001 0.000 1.092 875 M CA 2.691 57.992 55.300 0.002 0.000 1.153 875 M CB 0.890 33.491 32.600 0.002 0.000 1.316 875 M HN -0.788 7.320 8.290 0.003 0.184 0.431 876 C N -4.819 114.481 119.300 0.001 0.000 3.264 876 C HA 0.128 4.588 4.460 0.001 0.000 0.140 876 C C -2.277 172.714 174.990 0.000 0.000 2.638 876 C CA -0.371 58.648 59.018 0.001 0.000 0.942 876 C CB 3.990 31.730 27.740 0.001 0.000 1.355 876 C HN -0.566 7.665 8.230 0.002 0.000 0.690 877 A N -4.068 118.752 122.820 0.000 0.000 1.482 877 A HA 0.173 4.492 4.320 -0.000 0.000 0.243 877 A C -3.103 174.481 177.584 -0.001 0.000 1.280 877 A CA -0.377 51.660 52.037 -0.001 0.000 1.073 877 A CB -0.770 18.229 19.000 -0.001 0.000 0.937 877 A HN 0.044 8.194 8.150 0.000 0.000 0.497 878 P HA -0.130 nan 4.420 nan 0.000 0.229 878 P C -0.929 176.368 177.300 -0.004 0.000 1.150 878 P CA 0.784 63.883 63.100 -0.002 0.000 0.765 878 P CB -0.196 31.503 31.700 -0.001 0.000 0.783 879 V N -4.385 115.526 119.914 -0.004 0.000 3.996 879 V HA -0.279 3.941 4.120 -0.008 -0.104 0.296 879 V C 0.841 176.931 176.094 -0.007 0.000 1.074 879 V CA 0.825 63.121 62.300 -0.006 0.000 1.132 879 V CB 0.320 32.140 31.823 -0.005 0.000 1.161 879 V HN -0.585 7.486 8.190 -0.003 0.118 0.475 880 M N 0.844 120.439 119.600 -0.008 0.000 2.496 880 M HA 0.084 4.560 4.480 -0.007 0.000 0.330 880 M C -0.989 175.307 176.300 -0.007 0.000 1.133 880 M CA 0.728 56.023 55.300 -0.008 0.000 0.964 880 M CB 0.043 32.637 32.600 -0.011 0.000 1.401 880 M HN 0.283 8.634 8.290 -0.009 -0.066 0.520 881 V N -1.650 118.261 119.914 -0.006 0.000 3.430 881 V HA 0.270 4.386 4.120 -0.005 0.000 0.211 881 V C -0.097 175.995 176.094 -0.004 0.000 1.173 881 V CA 0.776 63.073 62.300 -0.005 0.000 1.310 881 V CB 0.024 31.844 31.823 -0.005 0.000 1.361 881 V HN -0.423 7.696 8.190 -0.006 0.068 0.512 882 E N 1.520 121.718 120.200 -0.003 0.000 2.597 882 E HA 0.259 4.608 4.350 -0.002 0.000 0.235 882 E C 0.069 176.668 176.600 -0.002 0.000 1.155 882 E CA -0.980 55.419 56.400 -0.002 0.000 1.199 882 E CB -2.119 27.580 29.700 -0.002 0.000 1.409 882 E HN 0.030 8.388 8.360 -0.003 0.000 0.453 883 L N -1.659 119.563 121.223 -0.002 0.000 2.054 883 L HA -0.263 4.343 4.340 -0.002 -0.268 0.220 883 L C 0.895 177.764 176.870 -0.001 0.000 1.081 883 L CA 2.698 57.537 54.840 -0.002 0.000 0.780 883 L CB -0.386 41.672 42.059 -0.002 0.000 0.893 883 L HN -0.642 7.539 8.230 -0.003 0.047 0.438 884 E N -3.713 116.487 120.200 -0.001 0.000 2.712 884 E HA 0.069 4.323 4.350 -0.000 0.097 0.221 884 E C 0.525 177.125 176.600 -0.000 0.000 0.943 884 E CA -0.498 55.901 56.400 -0.000 0.000 1.259 884 E CB 0.809 30.509 29.700 -0.000 0.000 1.167 884 E HN -0.021 8.329 8.360 -0.001 0.009 0.569 885 G N -1.108 107.692 108.800 -0.001 0.000 3.088 885 G HA2 0.002 3.962 3.960 -0.001 0.000 0.217 885 G HA3 0.002 3.962 3.960 -0.000 0.000 0.217 885 G C -0.502 174.398 174.900 -0.000 0.000 1.159 885 G CA 0.243 45.343 45.100 -0.001 0.000 0.760 885 G HN 0.199 8.488 8.290 -0.001 0.000 0.550 886 E N -0.688 119.511 120.200 -0.000 0.000 2.408 886 E HA 0.302 4.652 4.350 -0.000 0.000 0.275 886 E C -1.765 174.835 176.600 0.000 0.000 0.935 886 E CA -1.652 54.748 56.400 -0.000 0.000 0.775 886 E CB 2.626 32.326 29.700 -0.001 0.000 1.277 886 E HN -0.825 7.476 8.360 -0.001 0.059 0.455 887 T N -4.080 110.474 114.554 0.001 0.000 3.839 887 T HA 0.105 4.584 4.350 0.001 -0.128 0.319 887 T C -0.845 173.856 174.700 0.002 0.000 0.904 887 T CA -0.687 61.413 62.100 0.001 0.000 0.986 887 T CB 1.113 69.982 68.868 0.001 0.000 1.188 887 T HN -0.001 8.239 8.240 0.001 0.000 0.550 888 D N 3.631 124.032 120.400 0.001 0.000 2.515 888 D HA -0.091 4.550 4.640 0.002 0.000 0.232 888 D C -0.452 175.850 176.300 0.003 0.000 1.157 888 D CA -0.313 53.688 54.000 0.002 0.000 0.871 888 D CB 1.589 42.390 40.800 0.002 0.000 1.200 888 D HN -0.163 8.207 8.370 0.001 0.000 0.466 889 P HA -0.144 nan 4.420 nan 0.000 0.227 889 P C -1.115 176.189 177.300 0.007 0.000 1.145 889 P CA 1.265 64.368 63.100 0.005 0.000 0.769 889 P CB 0.149 31.852 31.700 0.005 0.000 0.769 890 L N -11.717 109.509 121.223 0.006 0.000 5.620 890 L HA 0.332 4.676 4.340 0.007 0.000 0.568 890 L C -0.901 175.972 176.870 0.004 0.000 0.669 890 L CA 0.121 54.964 54.840 0.006 0.000 2.361 890 L CB -0.779 41.285 42.059 0.009 0.000 1.820 890 L HN 0.031 8.584 8.230 0.004 -0.321 0.571 891 L N 2.395 123.620 121.223 0.003 0.000 2.081 891 L HA -0.213 4.128 4.340 0.002 0.000 0.212 891 L C 0.987 177.857 176.870 0.000 0.000 1.080 891 L CA 3.903 58.743 54.840 0.001 0.000 0.754 891 L CB -0.875 41.184 42.059 0.001 0.000 0.893 891 L HN -0.112 8.433 8.230 0.003 -0.313 0.433 892 I N -0.732 119.838 120.570 0.000 0.000 2.233 892 I HA -0.507 3.661 4.170 -0.003 0.000 0.243 892 I C 1.060 177.176 176.117 -0.002 0.000 1.093 892 I CA 3.754 65.053 61.300 -0.002 0.000 1.380 892 I CB -0.554 37.445 38.000 -0.001 0.000 1.067 892 I HN -0.120 8.080 8.210 0.001 0.011 0.413 893 A N -1.625 121.195 122.820 -0.000 0.000 2.067 893 A HA -0.292 4.025 4.320 -0.004 0.000 0.219 893 A C 1.567 179.151 177.584 -0.001 0.000 1.158 893 A CA 2.884 54.921 52.037 -0.000 0.000 0.661 893 A CB -0.805 18.198 19.000 0.005 0.000 0.801 893 A HN -0.041 8.036 8.150 0.002 0.075 0.452 894 M N -0.566 119.034 119.600 0.001 0.000 2.240 894 M HA -0.230 4.251 4.480 0.002 0.000 0.257 894 M C 1.271 177.569 176.300 -0.003 0.000 1.107 894 M CA 3.706 59.006 55.300 0.001 0.000 1.169 894 M CB 0.313 32.915 32.600 0.002 0.000 1.307 894 M HN 0.536 8.578 8.290 0.001 0.249 0.447 895 K N 0.503 120.901 120.400 -0.003 0.000 2.059 895 K HA -0.459 3.859 4.320 -0.005 0.000 0.212 895 K C 2.241 178.836 176.600 -0.008 0.000 1.050 895 K CA 3.645 59.928 56.287 -0.005 0.000 0.927 895 K CB -0.561 31.937 32.500 -0.004 0.000 0.714 895 K HN 0.719 8.825 8.250 -0.002 0.143 0.447 896 E N -0.855 119.340 120.200 -0.010 0.000 2.049 896 E HA -0.369 3.972 4.350 -0.015 0.000 0.198 896 E C 2.219 178.808 176.600 -0.019 0.000 1.007 896 E CA 3.298 59.689 56.400 -0.015 0.000 0.809 896 E CB -0.470 29.221 29.700 -0.015 0.000 0.749 896 E HN 0.342 8.570 8.360 -0.008 0.128 0.450 897 L N -1.542 119.671 121.223 -0.016 0.000 2.044 897 L HA -0.192 4.131 4.340 -0.028 0.000 0.205 897 L C 1.925 178.786 176.870 -0.016 0.000 1.075 897 L CA 2.718 57.546 54.840 -0.019 0.000 0.747 897 L CB -0.444 41.607 42.059 -0.013 0.000 0.903 897 L HN -0.864 7.291 8.230 -0.012 0.068 0.435 898 K N -1.229 119.165 120.400 -0.010 0.000 2.228 898 K HA -0.286 4.031 4.320 -0.006 0.000 0.205 898 K C 1.469 178.063 176.600 -0.010 0.000 1.045 898 K CA 2.534 58.816 56.287 -0.008 0.000 0.931 898 K CB 0.120 32.617 32.500 -0.005 0.000 0.727 898 K HN 0.699 8.809 8.250 -0.008 0.135 0.458 899 A N -2.448 120.365 122.820 -0.013 0.000 1.984 899 A HA -0.002 4.311 4.320 -0.012 0.000 0.214 899 A C -0.739 176.832 177.584 -0.020 0.000 1.173 899 A CA 0.909 52.938 52.037 -0.015 0.000 0.673 899 A CB 0.334 19.325 19.000 -0.015 0.000 0.830 899 A HN 0.210 8.100 8.150 -0.014 0.252 0.453 900 R N -4.331 116.154 120.500 -0.026 0.000 3.878 900 R HA -0.304 4.017 4.340 -0.043 -0.007 0.330 900 R C -0.455 175.820 176.300 -0.042 0.000 1.186 900 R CA 1.087 57.165 56.100 -0.037 0.000 0.885 900 R CB -2.304 27.977 30.300 -0.032 0.000 1.377 900 R HN -0.597 7.422 8.270 -0.024 0.236 0.523 901 K N -1.122 119.257 120.400 -0.036 0.000 2.166 901 K HA -0.046 4.252 4.320 -0.037 0.000 0.201 901 K C 0.307 176.880 176.600 -0.045 0.000 1.052 901 K CA 0.129 56.394 56.287 -0.036 0.000 0.969 901 K CB 0.557 33.041 32.500 -0.026 0.000 0.761 901 K HN -0.525 7.670 8.250 -0.030 0.037 0.459 902 I N -2.239 118.304 120.570 -0.044 0.000 3.121 902 I HA -0.235 3.909 4.170 -0.043 0.000 0.126 902 I C -2.463 173.624 176.117 -0.051 0.000 0.937 902 I CA -1.278 59.991 61.300 -0.052 0.000 2.771 902 I CB -2.839 35.118 38.000 -0.072 0.000 0.913 902 I HN -0.513 7.741 8.210 -0.038 -0.067 0.349 903 P HA 0.186 nan 4.420 nan 0.000 0.235 903 P C -1.593 175.691 177.300 -0.027 0.000 1.765 903 P CA -0.239 62.842 63.100 -0.031 0.000 1.034 903 P CB -1.912 29.776 31.700 -0.022 0.000 1.984 904 I N -0.747 119.802 120.570 -0.035 0.000 2.842 904 I HA 0.105 4.425 4.170 -0.015 -0.159 0.297 904 I C -2.499 173.600 176.117 -0.029 0.000 1.380 904 I CA -0.443 60.841 61.300 -0.026 0.000 1.018 904 I CB 5.124 43.107 38.000 -0.027 0.000 1.311 904 I HN 0.186 8.319 8.210 -0.047 0.048 0.439 905 I N 4.111 124.676 120.570 -0.008 0.000 2.499 905 I HA 0.131 4.372 4.170 0.005 -0.068 0.296 905 I C -2.831 173.285 176.117 -0.001 0.000 0.992 905 I CA -0.618 60.688 61.300 0.010 0.000 1.297 905 I CB 2.663 40.688 38.000 0.042 0.000 1.410 905 I HN 0.013 8.191 8.210 -0.001 0.032 0.507 906 I N 6.405 126.974 120.570 -0.002 0.000 2.730 906 I HA 0.188 4.426 4.170 -0.031 -0.087 0.298 906 I C -1.845 174.265 176.117 -0.012 0.000 1.089 906 I CA -1.998 59.282 61.300 -0.035 0.000 1.041 906 I CB 4.550 42.489 38.000 -0.101 0.000 1.235 906 I HN 0.094 8.248 8.210 0.018 0.067 0.423 907 R N 5.294 125.744 120.500 -0.084 0.000 2.215 907 R HA 0.332 4.741 4.340 -0.051 -0.100 0.336 907 R C -0.471 175.590 176.300 -0.397 0.000 0.996 907 R CA -1.603 54.350 56.100 -0.244 0.000 0.847 907 R CB 0.327 30.335 30.300 -0.487 0.000 1.127 907 R HN -0.003 8.099 8.270 -0.071 0.125 0.465 908 R N 5.679 126.100 120.500 -0.132 0.000 2.408 908 R HA 0.438 4.939 4.340 0.010 -0.155 0.308 908 R C -0.375 175.995 176.300 0.117 0.000 1.210 908 R CA -0.881 55.219 56.100 0.001 0.000 1.115 908 R CB -0.916 29.447 30.300 0.105 0.000 1.127 908 R HN 0.417 8.697 8.270 0.017 0.000 0.523 909 Y N 3.217 123.723 120.300 0.343 0.000 2.286 909 Y HA 0.363 5.320 4.550 0.679 0.000 0.347 909 Y C -0.373 175.665 175.900 0.229 0.000 1.351 909 Y CA -0.938 57.381 58.100 0.365 0.000 1.640 909 Y CB 1.703 40.209 38.460 0.077 0.000 1.560 909 Y HN 1.099 9.368 8.280 0.177 0.118 0.574 910 L N -2.914 118.536 121.223 0.377 0.000 2.446 910 L HA 0.452 4.921 4.340 0.214 0.000 0.268 910 L C -1.380 175.587 176.870 0.161 0.000 0.975 910 L CA -2.760 52.217 54.840 0.229 0.000 0.848 910 L CB 1.681 43.855 42.059 0.192 0.000 1.225 910 L HN 0.245 8.677 8.230 0.422 0.051 0.410 911 P HA -0.084 nan 4.420 nan 0.000 0.228 911 P C -0.754 176.585 177.300 0.065 0.000 1.151 911 P CA 1.624 64.769 63.100 0.076 0.000 0.770 911 P CB -0.022 31.717 31.700 0.065 0.000 0.786 912 D N -2.924 117.522 120.400 0.077 0.000 2.162 912 D HA -0.081 4.588 4.640 0.049 0.000 0.203 912 D C 0.563 176.899 176.300 0.061 0.000 0.967 912 D CA 1.134 55.171 54.000 0.062 0.000 0.840 912 D CB 0.530 41.370 40.800 0.066 0.000 0.972 912 D HN -0.153 8.196 8.370 0.097 0.079 0.482 913 G N -1.608 107.240 108.800 0.079 0.000 2.465 913 G HA2 -0.153 3.842 3.960 0.058 0.000 0.230 913 G HA3 -0.153 3.850 3.960 0.071 0.000 0.230 913 G C -1.394 173.563 174.900 0.095 0.000 1.324 913 G CA -0.183 44.962 45.100 0.074 0.000 0.878 913 G HN -0.402 7.843 8.290 0.100 0.106 0.497 914 S N -0.382 115.401 115.700 0.139 0.000 2.714 914 S HA 0.420 4.979 4.470 0.149 0.000 0.280 914 S C -2.910 171.873 174.600 0.305 0.000 1.200 914 S CA 0.108 58.408 58.200 0.167 0.000 0.900 914 S CB 2.891 66.158 63.200 0.111 0.000 1.235 914 S HN -0.547 7.855 8.310 0.153 0.000 0.512 915 Y N -2.364 117.991 120.300 0.091 0.000 2.823 915 Y HA 0.080 4.779 4.550 0.132 -0.070 0.377 915 Y C -3.244 172.663 175.900 0.013 0.000 1.158 915 Y CA 0.090 58.256 58.100 0.110 0.000 1.269 915 Y CB 2.759 41.360 38.460 0.234 0.000 1.444 915 Y HN 0.229 8.587 8.280 0.130 0.000 0.497 916 E N 0.288 120.090 120.200 -0.662 0.000 2.352 916 E HA 0.316 3.995 4.350 -1.119 0.000 0.280 916 E C -2.904 173.345 176.600 -0.585 0.000 0.930 916 E CA -1.361 54.550 56.400 -0.815 0.000 0.765 916 E CB 4.711 34.264 29.700 -0.245 0.000 1.219 916 E HN 0.046 8.260 8.360 -0.052 0.115 0.434 917 D N 0.757 120.779 120.400 -0.631 0.000 2.340 917 D HA 0.378 5.174 4.640 0.072 -0.112 0.240 917 D C -1.041 175.258 176.300 -0.001 0.000 1.001 917 D CA -1.132 52.792 54.000 -0.126 0.000 0.888 917 D CB 2.405 43.176 40.800 -0.048 0.000 1.310 917 D HN -0.026 7.830 8.370 -0.857 0.000 0.474 918 W N -3.211 118.030 121.300 -0.099 0.000 3.606 918 W HA -0.114 4.508 4.660 -0.064 0.000 0.325 918 W C -2.441 174.029 176.519 -0.082 0.000 0.273 918 W CA -0.301 56.996 57.345 -0.079 0.000 0.513 918 W CB -0.756 28.657 29.460 -0.079 0.000 1.030 918 W HN 0.134 8.488 8.180 0.290 0.000 0.452 919 G N -1.549 107.265 108.800 0.024 0.000 3.645 919 G HA2 -0.026 3.936 3.960 -0.092 0.000 0.122 919 G HA3 -0.026 3.776 3.960 -0.263 0.000 0.122 919 G C -2.193 172.594 174.900 -0.189 0.000 1.252 919 G CA 1.397 46.406 45.100 -0.152 0.000 1.225 919 G HN -0.055 8.292 8.290 0.095 0.000 0.541 920 V N -1.428 118.419 119.914 -0.111 0.000 3.605 920 V HA 0.288 4.557 4.120 -0.169 -0.251 0.284 920 V C -0.246 175.811 176.094 -0.062 0.000 1.386 920 V CA -0.256 61.974 62.300 -0.117 0.000 1.053 920 V CB 1.117 32.879 31.823 -0.101 0.000 0.857 920 V HN -0.554 7.596 8.190 -0.066 0.000 0.436 921 D N -1.293 119.096 120.400 -0.017 0.000 2.333 921 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 921 D C 0.317 176.645 176.300 0.047 0.000 0.984 921 D CA 2.360 56.369 54.000 0.015 0.000 0.873 921 D CB 0.463 41.283 40.800 0.034 0.000 0.935 921 D HN 0.064 8.385 8.370 -0.007 0.045 0.521 922 E N -2.800 117.443 120.200 0.071 0.000 2.536 922 E HA 0.111 4.539 4.350 0.131 0.000 0.220 922 E C -1.113 175.498 176.600 0.018 0.000 0.876 922 E CA 0.376 56.868 56.400 0.153 0.000 1.190 922 E CB 1.016 30.977 29.700 0.435 0.000 1.191 922 E HN 0.093 8.436 8.360 0.036 0.039 0.557 923 L N -9.824 111.307 121.223 -0.154 0.000 2.572 923 L HA 0.187 4.407 4.340 -0.202 0.000 0.236 923 L C -1.271 175.419 176.870 -0.300 0.000 1.190 923 L CA -1.776 52.886 54.840 -0.296 0.000 1.206 923 L CB 1.112 42.787 42.059 -0.639 0.000 1.619 923 L HN -0.929 7.220 8.230 -0.134 0.000 0.446 924 I N -2.161 118.151 120.570 -0.431 0.000 3.138 924 I HA -0.085 3.834 4.170 -0.418 0.000 0.288 924 I C 0.360 176.220 176.117 -0.428 0.000 1.148 924 I CA 1.323 62.294 61.300 -0.548 0.000 1.315 924 I CB 0.616 37.872 38.000 -1.240 0.000 1.426 924 I HN 0.067 8.042 8.210 -0.466 -0.045 0.615 925 I N -2.143 118.203 120.570 -0.374 0.000 6.424 925 I HA 0.222 4.268 4.170 -0.206 0.000 0.182 925 I C 0.279 176.253 176.117 -0.237 0.000 0.947 925 I CA 0.012 61.166 61.300 -0.243 0.000 1.981 925 I CB 0.569 38.466 38.000 -0.171 0.000 1.368 925 I HN -0.313 7.651 8.210 -0.410 0.000 0.516 926 T N -0.480 113.982 114.554 -0.153 0.000 2.777 926 T HA -0.268 4.040 4.350 -0.071 0.000 0.266 926 T C -1.059 173.594 174.700 -0.080 0.000 1.040 926 T CA 3.607 65.654 62.100 -0.088 0.000 1.141 926 T CB 0.334 69.176 68.868 -0.043 0.000 0.868 926 T HN -0.078 8.085 8.240 -0.128 0.000 0.444 927 D N 0.000 120.328 120.400 -0.120 0.000 6.856 927 D HA 0.000 4.637 4.640 -0.006 0.000 0.175 927 D CA 0.000 54.002 54.000 0.003 0.000 0.868 927 D CB 0.000 40.879 40.800 0.132 0.000 0.688 927 D HN 0.000 8.285 8.370 -0.142 0.000 0.683