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 2cqp_1_A DATA FIRST_RESID 911 DATA SEQUENCE GSSGSSGASS GKPGPTIIKV QNMPFTVSID EILDFFYGYQ VIPGSVCLKY DATA SEQUENCE NEKGMPTGEA MVAFESRDEA TAAVIDLNDR PIGSRKVKLV LGSGPSSG 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 911 G HA2 0.000 nan 3.960 nan 0.000 0.244 911 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 911 G C 0.000 174.901 174.900 0.002 0.000 0.946 911 G CA 0.000 45.101 45.100 0.001 0.000 0.502 912 S N 2.639 118.340 115.700 0.002 0.000 2.437 912 S HA -0.037 4.434 4.470 0.003 0.000 0.304 912 S C -0.149 174.453 174.600 0.002 0.000 1.167 912 S CA -0.217 57.984 58.200 0.002 0.000 1.106 912 S CB 0.365 63.566 63.200 0.003 0.000 1.099 912 S HN -0.063 8.248 8.310 0.001 0.000 0.524 913 S N 6.685 122.387 115.700 0.002 0.000 2.465 913 S HA -0.065 4.406 4.470 0.002 0.000 0.307 913 S C 0.184 174.785 174.600 0.003 0.000 1.187 913 S CA -0.157 58.044 58.200 0.002 0.000 1.141 913 S CB 0.376 63.577 63.200 0.002 0.000 1.108 913 S HN 0.229 8.540 8.310 0.002 0.000 0.525 914 G N 3.829 112.630 108.800 0.003 0.000 2.322 914 G HA2 0.221 4.183 3.960 0.004 0.000 0.309 914 G HA3 0.221 4.183 3.960 0.003 0.000 0.309 914 G C -1.052 173.850 174.900 0.003 0.000 1.121 914 G CA -0.578 44.524 45.100 0.003 0.000 0.886 914 G HN -0.115 8.176 8.290 0.002 0.000 0.447 915 S N 1.821 117.523 115.700 0.004 0.000 2.545 915 S HA 0.080 4.552 4.470 0.003 0.000 0.275 915 S C -0.022 174.580 174.600 0.004 0.000 1.299 915 S CA -0.199 58.004 58.200 0.003 0.000 1.048 915 S CB 0.399 63.601 63.200 0.004 0.000 0.938 915 S HN -0.039 8.274 8.310 0.004 0.000 0.496 916 S N 3.231 118.932 115.700 0.003 0.000 2.704 916 S HA 0.433 4.906 4.470 0.004 0.000 0.296 916 S C -0.015 174.586 174.600 0.003 0.000 1.138 916 S CA -0.913 57.289 58.200 0.003 0.000 0.875 916 S CB 1.481 64.683 63.200 0.003 0.000 1.151 916 S HN 0.056 8.368 8.310 0.003 0.000 0.500 917 G N -0.059 108.743 108.800 0.003 0.000 2.529 917 G HA2 0.586 4.548 3.960 0.003 0.000 0.193 917 G HA3 0.586 4.548 3.960 0.003 0.000 0.193 917 G C -1.363 173.538 174.900 0.003 0.000 1.230 917 G CA -0.025 45.077 45.100 0.003 0.000 0.668 917 G HN 0.733 9.025 8.290 0.003 0.000 0.665 918 A N 0.211 123.033 122.820 0.003 0.000 2.480 918 A HA 0.217 4.539 4.320 0.002 0.000 0.289 918 A C -2.177 175.408 177.584 0.003 0.000 1.044 918 A CA -0.091 51.947 52.037 0.002 0.000 0.761 918 A CB 0.916 19.917 19.000 0.002 0.000 1.289 918 A HN -0.323 7.829 8.150 0.003 0.000 0.401 919 S N 3.248 118.949 115.700 0.002 0.000 2.720 919 S HA 0.223 4.694 4.470 0.002 0.000 0.278 919 S C -0.938 173.663 174.600 0.002 0.000 1.172 919 S CA -0.030 58.172 58.200 0.002 0.000 1.019 919 S CB 0.889 64.091 63.200 0.002 0.000 1.049 919 S HN -0.077 8.234 8.310 0.002 0.000 0.483 920 S N 6.522 122.223 115.700 0.002 0.000 2.548 920 S HA 0.225 4.696 4.470 0.002 0.000 0.286 920 S C 0.391 174.992 174.600 0.002 0.000 1.098 920 S CA -0.450 57.751 58.200 0.002 0.000 0.930 920 S CB 2.093 65.294 63.200 0.002 0.000 1.070 920 S HN -0.054 8.258 8.310 0.002 0.000 0.480 921 G N 0.498 109.299 108.800 0.002 0.000 2.606 921 G HA2 0.019 3.981 3.960 0.003 0.000 0.252 921 G HA3 0.019 3.981 3.960 0.003 0.000 0.252 921 G C -1.696 173.206 174.900 0.003 0.000 1.206 921 G CA -0.344 44.757 45.100 0.003 0.000 0.861 921 G HN 0.035 8.326 8.290 0.002 0.000 0.561 922 K N -0.372 120.031 120.400 0.004 0.000 2.532 922 K HA 0.261 4.583 4.320 0.003 0.000 0.265 922 K C -1.835 174.768 176.600 0.005 0.000 0.948 922 K CA -1.666 54.624 56.287 0.004 0.000 0.842 922 K CB 0.705 33.207 32.500 0.004 0.000 1.392 922 K HN -0.103 8.150 8.250 0.004 0.000 0.436 923 P HA 0.062 4.486 4.420 0.007 0.000 0.288 923 P C -0.531 176.774 177.300 0.008 0.000 1.291 923 P CA -0.129 62.975 63.100 0.007 0.000 0.766 923 P CB 0.300 32.004 31.700 0.005 0.000 1.242 924 G N -1.992 106.814 108.800 0.010 0.000 2.428 924 G HA2 -0.168 3.799 3.960 0.011 0.000 0.202 924 G HA3 -0.168 3.798 3.960 0.010 0.000 0.202 924 G C -2.479 172.433 174.900 0.019 0.000 1.247 924 G CA -0.732 44.375 45.100 0.012 0.000 1.020 924 G HN 0.107 8.403 8.290 0.010 0.000 0.529 925 P HA 0.002 4.450 4.420 0.047 0.000 0.275 925 P C -0.970 176.361 177.300 0.052 0.000 1.270 925 P CA -0.503 62.622 63.100 0.042 0.000 0.791 925 P CB 0.851 32.573 31.700 0.037 0.000 1.089 926 T N 2.228 116.834 114.554 0.088 0.000 2.728 926 T HA 0.096 4.475 4.350 0.049 0.000 0.296 926 T C -0.887 173.886 174.700 0.122 0.000 0.940 926 T CA 0.767 62.917 62.100 0.083 0.000 1.013 926 T CB 0.688 69.592 68.868 0.061 0.000 0.912 926 T HN 0.055 8.366 8.240 0.118 0.000 0.484 927 I N 7.870 128.484 120.570 0.074 0.000 2.331 927 I HA 0.307 4.723 4.170 0.095 -0.189 0.292 927 I C -1.157 175.001 176.117 0.068 0.000 0.998 927 I CA -2.424 58.919 61.300 0.071 0.000 1.267 927 I CB 0.184 38.203 38.000 0.032 0.000 1.386 927 I HN 0.543 8.782 8.210 0.048 0.000 0.476 928 I N 7.099 127.728 120.570 0.099 0.000 2.525 928 I HA 0.377 4.726 4.170 0.053 -0.148 0.301 928 I C -0.891 175.262 176.117 0.061 0.000 0.992 928 I CA -1.301 60.050 61.300 0.085 0.000 1.162 928 I CB 2.875 40.964 38.000 0.149 0.000 1.332 928 I HN 0.979 9.149 8.210 0.126 0.116 0.458 929 K N 5.329 125.757 120.400 0.046 0.000 2.307 929 K HA 0.408 4.739 4.320 0.018 0.000 0.263 929 K C -1.230 175.388 176.600 0.031 0.000 0.973 929 K CA -0.691 55.611 56.287 0.026 0.000 0.846 929 K CB 2.128 34.633 32.500 0.009 0.000 1.100 929 K HN 0.511 8.786 8.250 0.043 0.000 0.438 930 V N 4.616 124.541 119.914 0.020 0.000 2.435 930 V HA 0.824 5.175 4.120 0.005 -0.228 0.290 930 V C -0.997 175.073 176.094 -0.039 0.000 1.030 930 V CA -1.884 60.415 62.300 -0.001 0.000 0.881 930 V CB 0.955 32.781 31.823 0.006 0.000 0.983 930 V HN 0.871 9.066 8.190 0.009 0.000 0.445 931 Q N 6.299 126.068 119.800 -0.051 0.000 2.605 931 Q HA 0.508 4.810 4.340 -0.064 0.000 0.296 931 Q C -1.143 174.813 176.000 -0.074 0.000 1.056 931 Q CA -1.757 54.011 55.803 -0.058 0.000 0.778 931 Q CB 4.777 33.491 28.738 -0.040 0.000 1.497 931 Q HN 0.568 8.809 8.270 -0.048 0.000 0.443 932 N N -1.158 117.496 118.700 -0.077 0.000 2.771 932 N HA -0.374 4.311 4.740 -0.091 0.000 0.249 932 N C -1.482 173.957 175.510 -0.118 0.000 1.069 932 N CA 0.783 53.780 53.050 -0.089 0.000 0.688 932 N CB -0.224 38.222 38.487 -0.068 0.000 0.928 932 N HN 0.450 8.788 8.380 -0.070 0.000 0.551 933 M N -1.136 118.380 119.600 -0.140 0.000 2.311 933 M HA 0.488 4.877 4.480 -0.151 0.000 0.325 933 M C -2.535 173.628 176.300 -0.227 0.000 1.061 933 M CA -2.588 52.616 55.300 -0.160 0.000 0.957 933 M CB 3.057 35.573 32.600 -0.141 0.000 1.646 933 M HN -0.737 7.475 8.290 -0.130 0.000 0.434 934 P HA 0.071 4.070 4.420 -0.703 0.000 0.273 934 P C 0.147 177.254 177.300 -0.323 0.000 1.250 934 P CA -0.402 62.445 63.100 -0.422 0.000 0.793 934 P CB 0.670 32.217 31.700 -0.255 0.000 1.011 935 F N -2.039 117.911 119.950 -0.000 0.000 2.293 935 F HA -0.220 4.311 4.527 0.007 0.000 0.300 935 F C 0.419 176.229 175.800 0.017 0.000 1.086 935 F CA 1.888 59.894 58.000 0.010 0.000 1.375 935 F CB -1.261 37.750 39.000 0.018 0.000 1.045 935 F HN 0.127 7.764 8.300 -1.104 0.000 0.516 936 T N -4.995 109.642 114.554 0.139 0.000 2.849 936 T HA -0.305 4.116 4.350 0.119 0.000 0.270 936 T C 0.773 175.512 174.700 0.066 0.000 1.066 936 T CA 1.174 63.331 62.100 0.096 0.000 1.130 936 T CB -0.405 68.499 68.868 0.059 0.000 0.864 936 T HN -0.487 7.776 8.240 0.079 0.025 0.481 937 V N 3.662 123.597 119.914 0.034 0.000 2.814 937 V HA -0.227 3.906 4.120 0.022 0.000 0.307 937 V C -0.824 175.300 176.094 0.051 0.000 1.089 937 V CA 1.689 64.002 62.300 0.021 0.000 1.212 937 V CB 0.567 32.375 31.823 -0.025 0.000 0.912 937 V HN -0.661 7.388 8.190 0.008 0.146 0.497 938 S N 1.307 117.040 115.700 0.055 0.000 2.651 938 S HA 0.181 4.700 4.470 0.081 0.000 0.279 938 S C 0.070 174.713 174.600 0.072 0.000 1.148 938 S CA -0.948 57.294 58.200 0.071 0.000 0.837 938 S CB 3.439 66.682 63.200 0.071 0.000 1.138 938 S HN -0.431 7.910 8.310 0.051 0.000 0.478 939 I N 2.423 123.039 120.570 0.077 0.000 2.208 939 I HA -0.518 3.694 4.170 0.071 0.000 0.245 939 I C 1.428 177.596 176.117 0.085 0.000 1.097 939 I CA 4.742 66.087 61.300 0.075 0.000 1.363 939 I CB 0.080 38.121 38.000 0.069 0.000 1.051 939 I HN 0.664 8.924 8.210 0.083 0.000 0.413 940 D N -0.772 119.675 120.400 0.078 0.000 2.097 940 D HA -0.316 4.373 4.640 0.082 0.000 0.195 940 D C 1.965 178.327 176.300 0.103 0.000 0.989 940 D CA 3.700 57.748 54.000 0.081 0.000 0.827 940 D CB -0.668 40.169 40.800 0.062 0.000 0.966 940 D HN 0.059 8.465 8.370 0.071 0.007 0.456 941 E N 0.225 120.485 120.200 0.100 0.000 2.077 941 E HA -0.271 4.148 4.350 0.114 0.000 0.193 941 E C 2.625 179.338 176.600 0.189 0.000 0.989 941 E CA 2.895 59.368 56.400 0.121 0.000 0.800 941 E CB -0.434 29.321 29.700 0.091 0.000 0.746 941 E HN -0.048 8.362 8.360 0.085 0.000 0.452 942 I N 0.524 121.198 120.570 0.175 0.000 2.179 942 I HA -0.555 3.766 4.170 0.253 0.000 0.242 942 I C 1.926 178.289 176.117 0.409 0.000 1.088 942 I CA 4.500 65.956 61.300 0.260 0.000 1.357 942 I CB -0.136 37.968 38.000 0.173 0.000 1.051 942 I HN 0.091 8.377 8.210 0.127 0.000 0.409 943 L N -1.754 119.633 121.223 0.272 0.000 2.042 943 L HA -0.556 3.951 4.340 0.279 0.000 0.210 943 L C 1.350 178.422 176.870 0.337 0.000 1.076 943 L CA 3.101 58.102 54.840 0.269 0.000 0.749 943 L CB -0.375 41.782 42.059 0.164 0.000 0.893 943 L HN -0.166 8.179 8.230 0.193 0.000 0.432 944 D N -2.517 118.047 120.400 0.272 0.000 2.183 944 D HA -0.228 4.554 4.640 0.236 0.000 0.203 944 D C 3.071 179.535 176.300 0.273 0.000 0.969 944 D CA 2.670 56.804 54.000 0.224 0.000 0.842 944 D CB 0.428 41.289 40.800 0.101 0.000 0.957 944 D HN -0.673 7.826 8.370 0.227 0.008 0.484 945 F N 2.515 122.560 119.950 0.158 0.000 2.171 945 F HA -0.311 4.232 4.527 0.026 0.000 0.300 945 F C -0.146 175.675 175.800 0.034 0.000 1.090 945 F CA 2.744 60.775 58.000 0.052 0.000 1.293 945 F CB 0.292 39.275 39.000 -0.028 0.000 1.013 945 F HN -0.346 8.098 8.300 0.448 0.125 0.486 946 F N -6.212 114.027 119.950 0.482 0.000 2.664 946 F HA -0.034 4.787 4.527 0.490 0.000 0.301 946 F C -0.753 175.277 175.800 0.383 0.000 1.126 946 F CA -0.376 57.903 58.000 0.466 0.000 1.373 946 F CB -0.549 38.711 39.000 0.433 0.000 1.042 946 F HN -0.744 8.011 8.300 0.779 0.012 0.535 947 Y N 2.128 122.575 120.300 0.244 0.000 2.757 947 Y HA -0.359 4.270 4.550 0.131 0.000 0.344 947 Y C 1.562 177.447 175.900 -0.025 0.000 1.263 947 Y CA 2.675 60.838 58.100 0.104 0.000 1.493 947 Y CB 0.642 39.117 38.460 0.024 0.000 1.342 947 Y HN -0.663 7.650 8.280 0.411 0.213 0.627 948 G N 5.469 113.777 108.800 -0.820 0.000 2.417 948 G HA2 -0.344 3.138 3.960 -0.796 0.000 0.233 948 G HA3 -0.344 3.180 3.960 -0.727 0.000 0.233 948 G C -1.328 173.262 174.900 -0.516 0.000 1.103 948 G CA 0.193 44.851 45.100 -0.735 0.000 0.647 948 G HN 0.437 7.912 8.290 -1.358 0.000 0.512 949 Y N 1.509 121.811 120.300 0.004 0.000 2.334 949 Y HA 0.019 4.626 4.550 0.094 0.000 0.328 949 Y C -0.422 175.535 175.900 0.095 0.000 1.130 949 Y CA -1.301 56.881 58.100 0.137 0.000 1.163 949 Y CB 0.714 39.392 38.460 0.363 0.000 1.207 949 Y HN -0.610 7.532 8.280 -0.052 0.108 0.471 950 Q N 2.158 122.095 119.800 0.228 0.000 2.348 950 Q HA 0.012 4.364 4.340 0.020 0.000 0.251 950 Q C -0.981 174.974 176.000 -0.076 0.000 1.113 950 Q CA -0.341 55.501 55.803 0.065 0.000 0.902 950 Q CB -0.736 28.034 28.738 0.052 0.000 1.333 950 Q HN 0.274 8.717 8.270 0.288 0.000 0.457 951 V N 4.840 124.658 119.914 -0.161 0.000 2.432 951 V HA -0.057 3.554 4.120 -0.848 0.000 0.275 951 V C 0.022 175.934 176.094 -0.303 0.000 1.043 951 V CA -0.410 61.635 62.300 -0.426 0.000 0.925 951 V CB 0.629 32.247 31.823 -0.343 0.000 0.985 951 V HN -0.164 7.990 8.190 -0.059 0.000 0.466 952 I N 8.131 128.485 120.570 -0.361 0.000 2.775 952 I HA -0.057 4.023 4.170 -0.151 0.000 0.290 952 I C -1.666 174.355 176.117 -0.161 0.000 1.203 952 I CA -0.607 60.568 61.300 -0.209 0.000 1.433 952 I CB -0.217 37.670 38.000 -0.188 0.000 1.354 952 I HN -0.088 7.794 8.210 -0.547 0.000 0.579 953 P HA -0.026 4.353 4.420 -0.068 0.000 0.271 953 P C 0.480 177.742 177.300 -0.064 0.000 1.216 953 P CA 0.657 63.715 63.100 -0.070 0.000 0.771 953 P CB 0.114 31.787 31.700 -0.045 0.000 0.864 954 G N 4.756 113.524 108.800 -0.053 0.000 2.212 954 G HA2 -0.351 3.592 3.960 -0.028 0.000 0.266 954 G HA3 -0.351 3.589 3.960 -0.034 0.000 0.266 954 G C 1.147 176.014 174.900 -0.054 0.000 0.978 954 G CA 0.427 45.502 45.100 -0.041 0.000 0.632 954 G HN 0.444 8.705 8.290 -0.048 0.000 0.537 955 S N 1.995 117.642 115.700 -0.088 0.000 2.343 955 S HA -0.225 4.196 4.470 -0.082 0.000 0.219 955 S C 0.845 175.384 174.600 -0.102 0.000 1.033 955 S CA 2.536 60.671 58.200 -0.108 0.000 1.014 955 S CB 0.303 63.396 63.200 -0.178 0.000 0.915 955 S HN -0.687 7.448 8.310 -0.102 0.114 0.435 956 V N 3.669 123.509 119.914 -0.122 0.000 2.628 956 V HA -0.325 3.893 4.120 -0.132 -0.177 0.282 956 V C -0.029 176.037 176.094 -0.047 0.000 0.968 956 V CA 1.244 63.485 62.300 -0.099 0.000 1.171 956 V CB -2.307 29.471 31.823 -0.076 0.000 0.899 956 V HN -0.032 8.072 8.190 -0.143 0.000 0.462 957 C N 8.321 127.595 119.300 -0.044 0.000 2.271 957 C HA 0.169 4.634 4.460 0.009 0.000 0.323 957 C C -1.461 173.511 174.990 -0.029 0.000 1.245 957 C CA -1.657 57.352 59.018 -0.015 0.000 1.548 957 C CB 0.415 28.147 27.740 -0.013 0.000 2.214 957 C HN 1.040 9.120 8.230 -0.063 0.113 0.477 958 L N 6.297 127.511 121.223 -0.016 0.000 2.305 958 L HA 0.173 4.535 4.340 -0.166 -0.123 0.281 958 L C -0.509 176.221 176.870 -0.233 0.000 1.085 958 L CA -0.403 54.347 54.840 -0.150 0.000 0.813 958 L CB 0.780 42.740 42.059 -0.165 0.000 1.157 958 L HN 0.551 8.807 8.230 0.044 0.000 0.436 959 K N 4.025 124.230 120.400 -0.325 0.000 2.156 959 K HA 0.267 4.557 4.320 -0.050 0.000 0.271 959 K C -1.532 174.811 176.600 -0.427 0.000 0.995 959 K CA -0.877 55.277 56.287 -0.220 0.000 0.890 959 K CB 2.236 34.673 32.500 -0.105 0.000 1.073 959 K HN 0.035 8.106 8.250 -0.298 0.000 0.454 960 Y N 0.883 121.194 120.300 0.019 0.000 2.570 960 Y HA 0.429 5.085 4.550 0.034 -0.086 0.345 960 Y C 0.151 176.063 175.900 0.020 0.000 1.014 960 Y CA -1.114 57.001 58.100 0.024 0.000 1.063 960 Y CB 3.737 42.208 38.460 0.019 0.000 1.272 960 Y HN 0.157 8.554 8.280 0.194 0.000 0.477 961 N N 1.250 120.058 118.700 0.180 0.000 2.255 961 N HA -0.207 4.580 4.740 0.079 0.000 0.253 961 N C 0.741 176.305 175.510 0.089 0.000 1.313 961 N CA 0.477 53.589 53.050 0.103 0.000 0.912 961 N CB 0.577 39.112 38.487 0.080 0.000 1.145 961 N HN 0.417 8.821 8.380 0.210 0.102 0.511 962 E N -0.216 120.017 120.200 0.055 0.000 2.153 962 E HA -0.244 4.130 4.350 0.040 0.000 0.194 962 E C 0.934 177.552 176.600 0.029 0.000 0.988 962 E CA 2.202 58.625 56.400 0.038 0.000 0.811 962 E CB -0.279 29.436 29.700 0.025 0.000 0.746 962 E HN 0.357 8.746 8.360 0.048 0.000 0.466 963 K N -2.816 117.601 120.400 0.029 0.000 2.103 963 K HA -0.098 4.224 4.320 0.004 0.000 0.204 963 K C 0.625 177.229 176.600 0.006 0.000 1.052 963 K CA 0.548 56.842 56.287 0.013 0.000 0.945 963 K CB 0.322 32.827 32.500 0.008 0.000 0.722 963 K HN -0.141 8.114 8.250 0.036 0.017 0.443 964 G N -4.681 104.140 108.800 0.036 0.000 2.367 964 G HA2 -0.185 3.776 3.960 0.002 0.000 0.181 964 G HA3 -0.185 3.736 3.960 -0.065 0.000 0.181 964 G C -0.883 174.059 174.900 0.070 0.000 1.000 964 G CA -0.383 44.716 45.100 -0.002 0.000 0.693 964 G HN -0.414 7.826 8.290 0.069 0.092 0.480 965 M N 1.685 121.359 119.600 0.123 0.000 2.232 965 M HA 0.198 4.778 4.480 0.168 0.000 0.321 965 M C -1.576 174.949 176.300 0.376 0.000 1.101 965 M CA -2.742 52.669 55.300 0.186 0.000 1.181 965 M CB -1.092 31.547 32.600 0.064 0.000 1.432 965 M HN -0.479 7.857 8.290 0.077 0.000 0.457 966 P HA 0.139 4.464 4.420 -0.158 0.000 0.271 966 P C -0.279 177.089 177.300 0.113 0.000 1.226 966 P CA -0.222 62.968 63.100 0.150 0.000 0.765 966 P CB 0.336 32.141 31.700 0.174 0.000 0.835 967 T N 1.242 115.785 114.554 -0.020 0.000 3.144 967 T HA 0.054 4.464 4.350 0.099 0.000 0.249 967 T C 1.226 175.920 174.700 -0.010 0.000 1.089 967 T CA -1.519 60.595 62.100 0.024 0.000 0.989 967 T CB 0.458 69.322 68.868 -0.007 0.000 0.992 967 T HN 0.038 8.172 8.240 -0.176 0.000 0.540 968 G N 0.582 109.354 108.800 -0.047 0.000 2.160 968 G HA2 -0.372 3.544 3.960 -0.098 0.000 0.251 968 G HA3 -0.372 3.630 3.960 -0.102 -0.103 0.251 968 G C -1.661 173.177 174.900 -0.103 0.000 1.008 968 G CA 0.423 45.469 45.100 -0.090 0.000 0.724 968 G HN 0.565 8.740 8.290 -0.054 0.082 0.514 969 E N -0.717 119.411 120.200 -0.119 0.000 2.256 969 E HA 0.719 5.179 4.350 -0.086 -0.162 0.267 969 E C -2.271 174.255 176.600 -0.122 0.000 0.892 969 E CA -1.648 54.691 56.400 -0.103 0.000 0.775 969 E CB 4.205 33.857 29.700 -0.079 0.000 1.207 969 E HN -0.775 7.463 8.360 -0.152 0.031 0.420 970 A N 2.309 125.080 122.820 -0.083 0.000 2.594 970 A HA 0.884 5.317 4.320 -0.091 -0.168 0.295 970 A C -2.528 175.032 177.584 -0.041 0.000 1.071 970 A CA -1.096 50.899 52.037 -0.071 0.000 0.685 970 A CB 4.351 23.316 19.000 -0.060 0.000 1.285 970 A HN 0.727 8.839 8.150 -0.064 0.000 0.405 971 M N 0.095 119.668 119.600 -0.045 0.000 2.464 971 M HA 0.920 5.548 4.480 -0.016 -0.158 0.308 971 M C -1.338 174.919 176.300 -0.072 0.000 1.127 971 M CA -1.008 54.270 55.300 -0.036 0.000 0.913 971 M CB 4.692 37.276 32.600 -0.026 0.000 1.689 971 M HN 0.375 8.524 8.290 -0.054 0.109 0.445 972 V N -4.885 114.985 119.914 -0.072 0.000 3.130 972 V HA 0.557 4.566 4.120 -0.185 0.000 0.310 972 V C -3.101 172.953 176.094 -0.066 0.000 1.158 972 V CA -2.797 59.409 62.300 -0.156 0.000 1.029 972 V CB 3.767 35.380 31.823 -0.351 0.000 1.057 972 V HN 0.525 8.703 8.190 -0.020 0.000 0.436 973 A N -1.285 121.436 122.820 -0.165 0.000 2.423 973 A HA 0.787 5.327 4.320 0.081 -0.172 0.304 973 A C -1.915 175.538 177.584 -0.219 0.000 1.104 973 A CA -1.908 50.091 52.037 -0.064 0.000 0.757 973 A CB 3.543 22.500 19.000 -0.072 0.000 1.313 973 A HN -0.267 7.701 8.150 -0.303 0.000 0.423 974 F N -1.646 118.275 119.950 -0.048 0.000 2.569 974 F HA 0.309 4.818 4.527 -0.030 0.000 0.312 974 F C 0.160 175.950 175.800 -0.016 0.000 1.109 974 F CA -0.459 57.523 58.000 -0.030 0.000 0.919 974 F CB 4.372 43.357 39.000 -0.024 0.000 1.211 974 F HN 0.205 8.541 8.300 0.212 0.090 0.446 975 E N 3.897 124.177 120.200 0.133 0.000 2.152 975 E HA -0.230 4.154 4.350 0.057 0.000 0.192 975 E C -0.360 176.300 176.600 0.100 0.000 0.983 975 E CA 2.801 59.250 56.400 0.083 0.000 0.818 975 E CB 0.614 30.342 29.700 0.047 0.000 0.758 975 E HN 0.660 9.080 8.360 0.100 0.000 0.467 976 S N -3.363 112.425 115.700 0.146 0.000 2.473 976 S HA 0.096 4.607 4.470 0.069 0.000 0.307 976 S C 0.072 174.716 174.600 0.075 0.000 1.094 976 S CA -1.229 57.030 58.200 0.098 0.000 1.070 976 S CB 0.875 64.129 63.200 0.091 0.000 1.019 976 S HN -0.379 8.043 8.310 0.221 0.020 0.480 977 R N 8.780 129.299 120.500 0.031 0.000 2.081 977 R HA -0.274 4.056 4.340 -0.018 0.000 0.235 977 R C 0.973 177.241 176.300 -0.053 0.000 1.131 977 R CA 3.314 59.406 56.100 -0.012 0.000 0.960 977 R CB 0.114 30.409 30.300 -0.008 0.000 0.856 977 R HN 0.697 8.987 8.270 0.033 0.000 0.436 978 D N -1.603 118.782 120.400 -0.025 0.000 2.123 978 D HA -0.257 4.358 4.640 -0.043 0.000 0.196 978 D C 2.059 178.322 176.300 -0.061 0.000 0.992 978 D CA 3.358 57.339 54.000 -0.032 0.000 0.833 978 D CB -1.332 39.468 40.800 -0.001 0.000 0.954 978 D HN 0.190 8.559 8.370 -0.001 0.000 0.455 979 E N -0.228 119.949 120.200 -0.039 0.000 2.047 979 E HA -0.246 4.111 4.350 0.013 0.000 0.191 979 E C 1.961 178.318 176.600 -0.405 0.000 0.987 979 E CA 2.510 58.879 56.400 -0.052 0.000 0.799 979 E CB -0.825 28.969 29.700 0.157 0.000 0.752 979 E HN 0.099 8.368 8.360 0.006 0.094 0.449 980 A N -0.334 122.134 122.820 -0.587 0.000 1.883 980 A HA -0.370 2.692 4.320 -2.096 0.000 0.217 980 A C 2.155 179.401 177.584 -0.564 0.000 1.186 980 A CA 3.658 55.078 52.037 -1.028 0.000 0.624 980 A CB -0.615 18.008 19.000 -0.628 0.000 0.822 980 A HN -0.194 7.771 8.150 -0.308 0.000 0.444 981 T N 0.525 114.891 114.554 -0.312 0.000 2.746 981 T HA -0.482 3.760 4.350 -0.181 0.000 0.267 981 T C 1.864 176.446 174.700 -0.197 0.000 1.039 981 T CA 4.655 66.636 62.100 -0.199 0.000 1.142 981 T CB -0.130 68.668 68.868 -0.118 0.000 0.866 981 T HN -0.093 7.993 8.240 -0.257 0.000 0.444 982 A N 1.567 124.269 122.820 -0.197 0.000 1.877 982 A HA -0.340 3.930 4.320 -0.083 0.000 0.216 982 A C 1.457 178.885 177.584 -0.260 0.000 1.186 982 A CA 3.132 55.084 52.037 -0.142 0.000 0.620 982 A CB -0.856 18.122 19.000 -0.036 0.000 0.822 982 A HN -0.123 7.911 8.150 -0.195 0.000 0.443 983 A N -1.712 120.744 122.820 -0.607 0.000 1.902 983 A HA -0.398 3.170 4.320 -1.254 0.000 0.217 983 A C 2.123 179.472 177.584 -0.391 0.000 1.181 983 A CA 3.068 54.521 52.037 -0.974 0.000 0.623 983 A CB -0.430 17.788 19.000 -1.304 0.000 0.818 983 A HN 0.201 7.981 8.150 -0.618 0.000 0.443 984 V N -1.600 118.147 119.914 -0.277 0.000 2.295 984 V HA -0.431 3.660 4.120 -0.049 0.000 0.246 984 V C 1.563 177.608 176.094 -0.081 0.000 1.049 984 V CA 4.720 66.950 62.300 -0.118 0.000 1.024 984 V CB 0.090 31.851 31.823 -0.104 0.000 0.648 984 V HN -0.410 7.564 8.190 -0.359 0.000 0.447 985 I N -3.094 117.420 120.570 -0.093 0.000 2.226 985 I HA -0.475 3.672 4.170 -0.040 0.000 0.245 985 I C 2.190 178.284 176.117 -0.039 0.000 1.100 985 I CA 3.059 64.327 61.300 -0.054 0.000 1.374 985 I CB -0.037 37.934 38.000 -0.048 0.000 1.057 985 I HN -0.370 7.764 8.210 -0.126 0.000 0.413 986 D N -0.939 119.434 120.400 -0.044 0.000 2.269 986 D HA -0.100 4.539 4.640 -0.002 0.000 0.208 986 D C 0.954 177.232 176.300 -0.037 0.000 0.963 986 D CA 3.096 57.092 54.000 -0.006 0.000 0.864 986 D CB 0.343 41.194 40.800 0.085 0.000 0.936 986 D HN 0.141 8.465 8.370 -0.077 0.000 0.505 987 L N -4.478 116.707 121.223 -0.065 0.000 3.066 987 L HA 0.205 4.466 4.340 -0.131 0.000 0.265 987 L C -1.898 175.008 176.870 0.060 0.000 1.232 987 L CA -1.461 53.336 54.840 -0.073 0.000 1.031 987 L CB -0.318 41.635 42.059 -0.177 0.000 1.379 987 L HN -0.229 7.723 8.230 -0.078 0.230 0.563 988 N N 0.572 119.282 118.700 0.018 0.000 2.430 988 N HA -0.104 4.619 4.740 0.041 0.041 0.265 988 N C -0.319 175.209 175.510 0.031 0.000 1.100 988 N CA 1.209 54.275 53.050 0.026 0.000 0.961 988 N CB 0.675 39.161 38.487 -0.001 0.000 1.075 988 N HN -0.855 7.341 8.380 -0.011 0.177 0.478 989 D N 3.844 124.270 120.400 0.042 0.000 2.873 989 D HA -0.373 4.416 4.640 0.022 -0.135 0.228 989 D C -1.387 174.944 176.300 0.052 0.000 1.122 989 D CA 1.400 55.419 54.000 0.032 0.000 0.758 989 D CB -0.737 40.070 40.800 0.013 0.000 1.094 989 D HN -0.044 8.354 8.370 0.045 0.000 0.434 990 R N -1.474 119.094 120.500 0.114 0.000 2.298 990 R HA 0.275 4.657 4.340 0.070 0.000 0.310 990 R C -2.084 174.300 176.300 0.139 0.000 1.068 990 R CA -2.585 53.603 56.100 0.147 0.000 0.957 990 R CB -0.181 30.290 30.300 0.285 0.000 1.003 990 R HN -0.544 7.818 8.270 0.153 0.000 0.454 991 P HA 0.072 4.512 4.420 0.034 0.000 0.264 991 P C -1.728 175.617 177.300 0.075 0.000 1.537 991 P CA -0.099 63.033 63.100 0.053 0.000 1.189 991 P CB -0.680 31.037 31.700 0.028 0.000 1.687 992 I N 3.772 124.388 120.570 0.076 0.000 2.352 992 I HA -0.119 4.129 4.170 0.131 0.000 0.290 992 I C 0.717 176.848 176.117 0.023 0.000 1.036 992 I CA -0.150 61.195 61.300 0.076 0.000 1.336 992 I CB 0.555 38.566 38.000 0.019 0.000 1.407 992 I HN -0.076 8.165 8.210 0.051 0.000 0.497 993 G N 8.595 117.415 108.800 0.033 0.000 3.581 993 G HA2 -0.543 3.431 3.960 0.023 0.000 0.336 993 G HA3 -0.543 3.420 3.960 0.005 0.000 0.336 993 G C 0.086 174.989 174.900 0.005 0.000 1.259 993 G CA 1.840 46.950 45.100 0.015 0.000 1.001 993 G HN 0.439 8.762 8.290 0.055 0.000 0.662 994 S N 3.550 119.243 115.700 -0.013 0.000 2.733 994 S HA 0.084 4.551 4.470 -0.006 0.000 0.247 994 S C -0.414 174.169 174.600 -0.029 0.000 1.043 994 S CA 0.326 58.517 58.200 -0.016 0.000 1.066 994 S CB 1.042 64.233 63.200 -0.015 0.000 1.045 994 S HN -0.128 8.165 8.310 -0.027 0.000 0.586 995 R N 0.228 120.703 120.500 -0.041 0.000 2.837 995 R HA 0.322 4.638 4.340 -0.040 0.000 0.271 995 R C -2.013 174.265 176.300 -0.037 0.000 0.993 995 R CA -1.626 54.444 56.100 -0.051 0.000 0.931 995 R CB 3.996 34.241 30.300 -0.091 0.000 1.206 995 R HN -0.105 8.141 8.270 -0.040 0.000 0.474 996 K N 0.796 121.178 120.400 -0.031 0.000 2.174 996 K HA 0.128 4.637 4.320 0.006 -0.186 0.275 996 K C 0.137 176.714 176.600 -0.039 0.000 1.015 996 K CA -0.452 55.826 56.287 -0.015 0.000 0.933 996 K CB 0.962 33.458 32.500 -0.006 0.000 1.025 996 K HN 0.085 8.315 8.250 -0.034 0.000 0.463 997 V N -1.852 118.039 119.914 -0.038 0.000 2.713 997 V HA 0.370 4.734 4.120 -0.095 -0.301 0.307 997 V C -1.473 174.592 176.094 -0.048 0.000 1.052 997 V CA -1.781 60.466 62.300 -0.087 0.000 0.967 997 V CB 1.797 33.490 31.823 -0.217 0.000 1.019 997 V HN 0.493 8.685 8.190 0.003 0.000 0.459 998 K N 2.230 122.599 120.400 -0.052 0.000 2.323 998 K HA 0.390 4.703 4.320 -0.011 0.000 0.259 998 K C -1.737 174.855 176.600 -0.013 0.000 0.947 998 K CA -1.916 54.357 56.287 -0.024 0.000 0.819 998 K CB 1.922 34.408 32.500 -0.023 0.000 1.109 998 K HN 0.647 8.747 8.250 -0.069 0.108 0.429 999 L N 5.838 127.066 121.223 0.008 0.000 2.313 999 L HA 0.677 5.230 4.340 0.043 -0.186 0.283 999 L C -0.541 176.338 176.870 0.015 0.000 1.013 999 L CA -1.212 53.647 54.840 0.032 0.000 0.816 999 L CB 1.711 43.807 42.059 0.062 0.000 1.236 999 L HN 0.368 8.603 8.230 0.009 0.000 0.419 1000 V N 2.963 122.888 119.914 0.018 0.000 2.709 1000 V HA 0.276 4.393 4.120 -0.005 0.000 0.308 1000 V C -1.273 174.822 176.094 0.003 0.000 1.062 1000 V CA -1.536 60.766 62.300 0.003 0.000 0.901 1000 V CB 3.734 35.557 31.823 0.000 0.000 1.003 1000 V HN 0.249 8.458 8.190 0.031 0.000 0.425 1001 L N 3.994 125.210 121.223 -0.012 0.000 2.426 1001 L HA -0.074 4.256 4.340 -0.016 0.000 0.271 1001 L C 0.605 177.473 176.870 -0.004 0.000 1.169 1001 L CA 0.513 55.344 54.840 -0.016 0.000 0.836 1001 L CB 0.360 42.400 42.059 -0.031 0.000 1.112 1001 L HN 0.386 8.606 8.230 -0.016 0.000 0.465 1002 G N 4.275 113.078 108.800 0.004 0.000 2.556 1002 G HA2 -0.247 3.717 3.960 0.007 0.000 0.215 1002 G HA3 -0.247 3.794 3.960 0.013 -0.073 0.215 1002 G C -0.321 174.580 174.900 0.002 0.000 1.258 1002 G CA 0.799 45.903 45.100 0.007 0.000 0.811 1002 G HN 0.222 8.516 8.290 0.007 0.000 0.557 1003 S N 1.422 117.124 115.700 0.002 0.000 2.573 1003 S HA -0.021 4.450 4.470 0.001 0.000 0.277 1003 S C 0.145 174.742 174.600 -0.004 0.000 1.346 1003 S CA 0.630 58.831 58.200 0.000 0.000 1.034 1003 S CB 0.447 63.648 63.200 0.002 0.000 0.879 1003 S HN -0.214 8.099 8.310 0.005 0.000 0.528 1004 G N 1.623 110.421 108.800 -0.004 0.000 2.434 1004 G HA2 -0.156 3.959 3.960 -0.005 0.000 0.671 1004 G HA3 -0.156 3.799 3.960 -0.008 0.000 0.671 1004 G C -1.988 172.909 174.900 -0.005 0.000 1.280 1004 G CA -0.592 44.504 45.100 -0.006 0.000 0.975 1004 G HN -0.161 8.128 8.290 -0.002 0.000 0.510 1005 P HA -0.034 4.381 4.420 -0.009 0.000 0.234 1005 P C -0.706 176.590 177.300 -0.006 0.000 1.167 1005 P CA 0.051 63.147 63.100 -0.007 0.000 0.763 1005 P CB 0.622 32.318 31.700 -0.007 0.000 0.835 1006 S N 0.000 115.697 115.700 -0.005 0.000 2.505 1006 S HA -0.020 4.448 4.470 -0.004 0.000 0.276 1006 S C -0.087 174.510 174.600 -0.004 0.000 1.274 1006 S CA 0.120 58.318 58.200 -0.004 0.000 1.053 1006 S CB 0.318 63.516 63.200 -0.002 0.000 0.919 1006 S HN -0.338 7.888 8.310 -0.004 0.081 0.490 1007 S N 7.235 122.933 115.700 -0.004 0.000 2.438 1007 S HA 0.167 4.635 4.470 -0.003 0.000 0.293 1007 S C -0.125 174.474 174.600 -0.002 0.000 1.141 1007 S CA -0.530 57.669 58.200 -0.003 0.000 1.080 1007 S CB 1.158 64.355 63.200 -0.004 0.000 0.978 1007 S HN 0.342 8.650 8.310 -0.004 0.000 0.479 1008 G N 0.000 108.800 108.800 -0.001 0.000 5.446 1008 G HA2 0.000 nan 3.960 nan 0.000 0.244 1008 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1008 G CA 0.000 45.100 45.100 0.000 0.000 0.502 1008 G HN 0.000 8.290 8.290 -0.000 0.000 0.925