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 2do4_1_A DATA FIRST_RESID 784 DATA SEQUENCE GSSGSSGVFR YSTSLEKHKL FISGLPFSCT KEELEEICKA HGTVKDLRLV DATA SEQUENCE TNRAGKPKGL AYVEYENESQ ASQAVMKMDG MTIKENIIKV AISNSGPSSG 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 784 G HA2 0.000 nan 3.960 nan 0.000 0.244 784 G HA3 0.000 3.926 3.960 -0.057 0.000 0.244 784 G C 0.000 174.878 174.900 -0.036 0.000 0.946 784 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 785 S N -0.199 115.475 115.700 -0.043 0.000 2.606 785 S HA 0.114 4.570 4.470 -0.023 0.000 0.257 785 S C -0.337 174.250 174.600 -0.022 0.000 1.327 785 S CA -0.153 58.029 58.200 -0.031 0.000 0.984 785 S CB 0.819 63.997 63.200 -0.036 0.000 0.941 785 S HN -0.162 8.114 8.310 -0.056 0.000 0.576 786 S N 0.937 116.632 115.700 -0.009 0.000 2.745 786 S HA 0.077 4.553 4.470 0.010 0.000 0.283 786 S C -0.468 174.140 174.600 0.014 0.000 1.170 786 S CA 0.188 58.392 58.200 0.007 0.000 1.119 786 S CB 1.223 64.429 63.200 0.010 0.000 1.035 786 S HN 0.136 8.440 8.310 -0.009 0.000 0.483 787 G N 2.611 111.426 108.800 0.025 0.000 2.391 787 G HA2 0.239 4.212 3.960 0.022 0.000 0.305 787 G HA3 0.239 4.222 3.960 0.039 0.000 0.305 787 G C -0.733 174.196 174.900 0.049 0.000 1.072 787 G CA -0.353 44.767 45.100 0.034 0.000 1.016 787 G HN 0.256 8.563 8.290 0.028 0.000 0.418 788 S N 1.807 117.530 115.700 0.037 0.000 2.355 788 S HA -0.186 4.309 4.470 0.041 0.000 0.222 788 S C 0.484 175.113 174.600 0.048 0.000 1.031 788 S CA 1.464 59.687 58.200 0.039 0.000 0.993 788 S CB 0.419 63.635 63.200 0.027 0.000 0.859 788 S HN 0.097 8.424 8.310 0.028 0.000 0.453 789 S N 1.395 117.124 115.700 0.047 0.000 2.457 789 S HA -0.053 4.446 4.470 0.048 0.000 0.294 789 S C 0.257 174.908 174.600 0.086 0.000 1.201 789 S CA 0.999 59.232 58.200 0.054 0.000 1.112 789 S CB -0.388 62.838 63.200 0.043 0.000 1.018 789 S HN -0.244 8.089 8.310 0.039 0.000 0.511 790 G N 3.338 112.195 108.800 0.094 0.000 2.750 790 G HA2 -0.261 3.764 3.960 0.108 0.000 0.686 790 G HA3 -0.261 3.816 3.960 0.195 0.000 0.686 790 G C -1.972 173.040 174.900 0.187 0.000 1.395 790 G CA -0.489 44.698 45.100 0.146 0.000 0.918 790 G HN -0.228 8.103 8.290 0.070 0.000 0.594 791 V N 0.586 120.609 119.914 0.182 0.000 2.789 791 V HA 0.201 4.471 4.120 0.250 0.000 0.311 791 V C -0.814 175.381 176.094 0.169 0.000 1.073 791 V CA -0.494 61.919 62.300 0.188 0.000 0.921 791 V CB 1.578 33.446 31.823 0.074 0.000 1.009 791 V HN -0.038 8.215 8.190 0.105 0.000 0.426 792 F N 4.700 124.680 119.950 0.051 0.000 2.664 792 F HA 0.330 4.833 4.527 -0.039 0.000 0.329 792 F C -0.514 175.266 175.800 -0.032 0.000 1.090 792 F CA -1.301 56.688 58.000 -0.018 0.000 0.978 792 F CB 2.412 41.374 39.000 -0.063 0.000 1.378 792 F HN -0.043 8.493 8.300 0.393 0.000 0.495 793 R N 0.861 121.379 120.500 0.030 0.000 2.215 793 R HA 0.168 4.540 4.340 0.054 0.000 0.336 793 R C -1.412 174.809 176.300 -0.133 0.000 0.996 793 R CA -0.237 55.852 56.100 -0.018 0.000 0.847 793 R CB -0.314 29.957 30.300 -0.048 0.000 1.127 793 R HN 0.434 8.713 8.270 0.015 0.000 0.465 794 Y N 1.779 122.127 120.300 0.081 0.000 2.736 794 Y HA 0.036 4.622 4.550 0.060 0.000 0.272 794 Y C 0.057 175.980 175.900 0.038 0.000 1.118 794 Y CA 0.280 58.415 58.100 0.058 0.000 1.248 794 Y CB 1.187 39.677 38.460 0.050 0.000 1.437 794 Y HN 0.292 8.698 8.280 0.212 0.000 0.481 795 S N -0.410 115.409 115.700 0.199 0.000 2.526 795 S HA 0.163 4.694 4.470 0.102 0.000 0.293 795 S C -0.260 174.387 174.600 0.079 0.000 1.092 795 S CA -0.444 57.825 58.200 0.115 0.000 0.980 795 S CB 1.333 64.590 63.200 0.094 0.000 1.048 795 S HN -0.231 8.209 8.310 0.217 0.000 0.483 796 T N 3.006 117.594 114.554 0.055 0.000 2.836 796 T HA -0.165 4.207 4.350 0.036 0.000 0.343 796 T C -0.046 174.681 174.700 0.045 0.000 1.081 796 T CA 0.719 62.844 62.100 0.041 0.000 1.126 796 T CB 0.727 69.614 68.868 0.032 0.000 1.060 796 T HN 0.094 8.366 8.240 0.053 0.000 0.536 797 S N 2.810 118.534 115.700 0.039 0.000 2.563 797 S HA -0.239 4.259 4.470 0.046 0.000 0.294 797 S C -0.814 173.816 174.600 0.050 0.000 1.279 797 S CA 1.308 59.534 58.200 0.044 0.000 1.069 797 S CB 0.472 63.695 63.200 0.038 0.000 0.828 797 S HN 0.084 8.413 8.310 0.032 0.000 0.497 798 L N 2.027 123.283 121.223 0.055 0.000 2.343 798 L HA 0.235 4.605 4.340 0.050 0.000 0.275 798 L C -0.450 176.467 176.870 0.079 0.000 1.056 798 L CA -0.700 54.174 54.840 0.057 0.000 0.804 798 L CB 1.046 43.134 42.059 0.048 0.000 1.203 798 L HN -0.236 8.027 8.230 0.055 0.000 0.440 799 E N 2.034 122.282 120.200 0.079 0.000 2.231 799 E HA 0.225 4.694 4.350 0.199 0.000 0.277 799 E C -0.955 175.688 176.600 0.071 0.000 0.999 799 E CA -0.577 55.893 56.400 0.116 0.000 0.827 799 E CB 1.756 31.500 29.700 0.074 0.000 1.101 799 E HN 0.362 8.756 8.360 0.057 0.000 0.393 800 K N 2.824 123.300 120.400 0.126 0.000 2.485 800 K HA 0.158 4.496 4.320 0.030 0.000 0.200 800 K C -0.097 176.530 176.600 0.046 0.000 1.352 800 K CA 1.040 57.370 56.287 0.072 0.000 0.953 800 K CB 1.823 34.376 32.500 0.087 0.000 1.387 800 K HN 0.404 8.834 8.250 0.300 0.000 0.512 801 H N -1.809 117.296 119.070 0.058 0.000 2.357 801 H HA -0.274 4.308 4.556 0.044 0.000 0.296 801 H C 0.409 175.805 175.328 0.114 0.000 1.108 801 H CA 1.808 57.901 56.048 0.076 0.000 1.273 801 H CB -0.849 28.971 29.762 0.097 0.000 1.367 801 H HN 0.024 8.592 8.280 0.479 0.000 0.498 802 K N -0.037 119.950 120.400 -0.688 0.000 2.518 802 K HA 0.000 4.422 4.320 -0.151 -0.192 0.276 802 K C -0.389 176.195 176.600 -0.027 0.000 0.974 802 K CA 0.831 56.940 56.287 -0.297 0.000 0.986 802 K CB 0.500 32.834 32.500 -0.277 0.000 0.901 802 K HN -0.312 7.097 8.250 -1.393 0.005 0.497 803 L N -0.954 120.315 121.223 0.077 0.000 2.354 803 L HA 0.249 4.613 4.340 0.040 0.000 0.264 803 L C -1.682 175.205 176.870 0.027 0.000 1.008 803 L CA -1.228 53.645 54.840 0.056 0.000 0.819 803 L CB 3.560 45.647 42.059 0.046 0.000 1.339 803 L HN 0.085 8.391 8.230 0.127 0.000 0.420 804 F N 3.437 123.265 119.950 -0.203 0.000 2.493 804 F HA 0.687 4.967 4.527 -0.643 -0.139 0.329 804 F C -2.414 173.234 175.800 -0.253 0.000 1.126 804 F CA -1.900 55.859 58.000 -0.401 0.000 0.937 804 F CB 3.785 42.533 39.000 -0.421 0.000 1.146 804 F HN 0.651 8.904 8.300 0.080 0.095 0.442 805 I N 7.375 127.308 120.570 -1.062 0.000 2.447 805 I HA 0.594 4.568 4.170 -0.590 -0.158 0.287 805 I C -1.692 173.831 176.117 -0.991 0.000 1.023 805 I CA -1.268 59.559 61.300 -0.787 0.000 1.083 805 I CB 2.371 40.140 38.000 -0.386 0.000 1.245 805 I HN 0.653 8.209 8.210 -1.091 0.000 0.434 806 S N 5.184 120.443 115.700 -0.735 0.000 2.607 806 S HA 0.512 4.709 4.470 -0.455 0.000 0.303 806 S C 0.055 174.521 174.600 -0.223 0.000 1.086 806 S CA -2.070 55.866 58.200 -0.439 0.000 0.995 806 S CB 2.859 65.950 63.200 -0.181 0.000 1.084 806 S HN 0.282 8.269 8.310 -0.539 0.000 0.507 807 G N -0.012 108.692 108.800 -0.160 0.000 2.341 807 G HA2 -0.360 3.523 3.960 -0.129 0.000 0.278 807 G HA3 -0.360 3.532 3.960 -0.114 0.000 0.278 807 G C -1.224 173.571 174.900 -0.175 0.000 1.111 807 G CA 0.024 45.039 45.100 -0.141 0.000 0.982 807 G HN 0.457 8.663 8.290 -0.140 0.000 0.502 808 L N -0.954 120.145 121.223 -0.208 0.000 2.334 808 L HA 0.304 4.535 4.340 -0.181 0.000 0.276 808 L C -1.820 174.858 176.870 -0.319 0.000 1.014 808 L CA -3.688 51.025 54.840 -0.211 0.000 0.815 808 L CB 1.801 43.758 42.059 -0.170 0.000 1.268 808 L HN -0.941 7.167 8.230 -0.204 0.000 0.428 809 P HA 0.103 4.153 4.420 -0.616 0.000 0.271 809 P C 0.489 177.620 177.300 -0.281 0.000 1.226 809 P CA -0.407 62.470 63.100 -0.372 0.000 0.765 809 P CB 0.384 31.979 31.700 -0.176 0.000 0.835 810 F N 3.625 123.570 119.950 -0.008 0.000 2.141 810 F HA -0.468 4.056 4.527 -0.005 0.000 0.300 810 F C 1.543 177.340 175.800 -0.004 0.000 1.079 810 F CA 2.812 60.809 58.000 -0.005 0.000 1.264 810 F CB -0.934 38.065 39.000 -0.001 0.000 1.011 810 F HN 0.245 7.695 8.300 -1.416 0.000 0.487 811 S N -1.635 114.156 115.700 0.151 0.000 2.365 811 S HA -0.233 4.297 4.470 0.101 0.000 0.225 811 S C 0.428 175.055 174.600 0.044 0.000 1.039 811 S CA 1.008 59.260 58.200 0.087 0.000 1.033 811 S CB 0.045 63.279 63.200 0.057 0.000 0.887 811 S HN -0.333 8.042 8.310 0.140 0.018 0.447 812 C N 1.038 120.344 119.300 0.010 0.000 2.430 812 C HA -0.286 4.171 4.460 -0.006 0.000 0.393 812 C C -0.325 174.673 174.990 0.012 0.000 1.414 812 C CA 1.718 60.733 59.018 -0.004 0.000 1.606 812 C CB 0.885 28.604 27.740 -0.034 0.000 2.562 812 C HN -0.260 7.872 8.230 -0.012 0.091 0.593 813 T N 5.874 120.433 114.554 0.008 0.000 2.916 813 T HA 0.164 4.527 4.350 0.021 0.000 0.292 813 T C 0.576 175.281 174.700 0.008 0.000 1.055 813 T CA -1.524 60.584 62.100 0.013 0.000 1.009 813 T CB 2.015 70.891 68.868 0.014 0.000 1.118 813 T HN -0.280 7.962 8.240 0.002 0.000 0.497 814 K N 5.487 125.894 120.400 0.012 0.000 1.988 814 K HA -0.435 3.891 4.320 0.010 0.000 0.221 814 K C 1.762 178.364 176.600 0.004 0.000 1.053 814 K CA 4.473 60.766 56.287 0.010 0.000 0.959 814 K CB -0.183 32.325 32.500 0.013 0.000 0.728 814 K HN 0.589 8.849 8.250 0.016 0.000 0.447 815 E N -1.751 118.450 120.200 0.002 0.000 2.095 815 E HA -0.413 3.935 4.350 -0.004 0.000 0.212 815 E C 2.254 178.851 176.600 -0.004 0.000 1.044 815 E CA 3.643 60.041 56.400 -0.002 0.000 0.857 815 E CB -0.790 28.910 29.700 -0.001 0.000 0.764 815 E HN 0.529 8.892 8.360 0.005 0.000 0.462 816 E N -1.614 118.584 120.200 -0.003 0.000 2.055 816 E HA -0.348 4.148 4.350 -0.006 -0.150 0.209 816 E C 2.467 179.065 176.600 -0.004 0.000 1.036 816 E CA 2.745 59.142 56.400 -0.005 0.000 0.849 816 E CB -0.492 29.206 29.700 -0.005 0.000 0.767 816 E HN -0.068 8.292 8.360 -0.000 0.000 0.461 817 L N -1.245 119.977 121.223 -0.001 0.000 2.079 817 L HA -0.387 3.959 4.340 0.010 0.000 0.210 817 L C 1.599 178.475 176.870 0.009 0.000 1.081 817 L CA 3.140 57.984 54.840 0.006 0.000 0.752 817 L CB -0.252 41.808 42.059 0.002 0.000 0.896 817 L HN -0.542 7.687 8.230 -0.002 0.000 0.433 818 E N -0.496 119.702 120.200 -0.003 0.000 2.023 818 E HA -0.498 3.839 4.350 -0.022 0.000 0.196 818 E C 1.849 178.437 176.600 -0.019 0.000 1.003 818 E CA 3.819 60.210 56.400 -0.016 0.000 0.809 818 E CB -0.099 29.591 29.700 -0.018 0.000 0.755 818 E HN 0.379 8.528 8.360 -0.003 0.210 0.449 819 E N -1.711 118.478 120.200 -0.018 0.000 2.118 819 E HA -0.297 4.037 4.350 -0.027 0.000 0.195 819 E C 2.527 179.108 176.600 -0.031 0.000 0.992 819 E CA 2.606 58.992 56.400 -0.024 0.000 0.804 819 E CB -0.471 29.217 29.700 -0.021 0.000 0.741 819 E HN 0.095 8.446 8.360 -0.014 0.000 0.458 820 I N -1.975 118.584 120.570 -0.019 0.000 2.439 820 I HA -0.325 3.804 4.170 -0.068 0.000 0.251 820 I C 1.607 177.724 176.117 0.001 0.000 1.139 820 I CA 2.782 64.066 61.300 -0.026 0.000 1.438 820 I CB 0.067 38.072 38.000 0.010 0.000 1.085 820 I HN -0.417 7.775 8.210 -0.009 0.012 0.427 821 C N -1.679 117.659 119.300 0.063 0.000 2.462 821 C HA -0.251 4.435 4.460 0.378 0.000 0.278 821 C C 1.922 176.986 174.990 0.123 0.000 1.253 821 C CA 3.107 62.227 59.018 0.171 0.000 1.713 821 C CB 0.416 28.191 27.740 0.058 0.000 2.049 821 C HN 0.133 8.163 8.230 0.031 0.219 0.477 822 K N 0.430 120.826 120.400 -0.007 0.000 2.442 822 K HA -0.197 4.326 4.320 -0.026 -0.219 0.198 822 K C 0.348 176.947 176.600 -0.003 0.000 1.044 822 K CA 2.484 58.761 56.287 -0.017 0.000 0.948 822 K CB -0.693 31.782 32.500 -0.041 0.000 0.762 822 K HN 0.015 8.249 8.250 -0.027 0.000 0.472 823 A N -1.793 120.984 122.820 -0.072 0.000 2.066 823 A HA -0.107 4.151 4.320 -0.103 0.000 0.218 823 A C 0.870 178.336 177.584 -0.198 0.000 1.157 823 A CA 1.892 53.822 52.037 -0.178 0.000 0.670 823 A CB -0.699 18.120 19.000 -0.301 0.000 0.804 823 A HN -0.175 7.728 8.150 -0.072 0.204 0.453 824 H N -4.457 114.690 119.070 0.128 0.000 2.406 824 H HA 0.111 4.711 4.556 0.073 0.000 0.304 824 H C 0.930 176.359 175.328 0.169 0.000 1.042 824 H CA 1.495 57.620 56.048 0.127 0.000 1.360 824 H CB 2.510 32.342 29.762 0.117 0.000 1.448 824 H HN -0.117 8.054 8.280 0.061 0.146 0.553 825 G N -3.166 105.901 108.800 0.446 0.000 2.772 825 G HA2 0.167 4.277 3.960 0.217 0.000 0.284 825 G HA3 0.167 4.441 3.960 0.456 -0.040 0.284 825 G C -2.626 172.411 174.900 0.228 0.000 1.217 825 G CA 0.186 45.503 45.100 0.362 0.000 0.831 825 G HN -0.700 7.921 8.290 0.553 0.000 0.523 826 T N 3.148 117.809 114.554 0.179 0.000 2.761 826 T HA -0.009 4.331 4.350 -0.017 0.000 0.296 826 T C -1.042 173.525 174.700 -0.221 0.000 0.934 826 T CA 0.583 62.688 62.100 0.007 0.000 1.091 826 T CB 0.546 69.438 68.868 0.040 0.000 0.896 826 T HN 0.011 8.632 8.240 0.265 -0.222 0.515 827 V N 8.200 127.940 119.914 -0.290 0.000 2.339 827 V HA -0.084 3.691 4.120 -0.754 -0.107 0.261 827 V C 0.070 176.051 176.094 -0.187 0.000 1.058 827 V CA 0.132 62.188 62.300 -0.407 0.000 0.897 827 V CB -0.386 31.251 31.823 -0.309 0.000 1.052 827 V HN 0.484 8.568 8.190 -0.176 0.000 0.480 828 K N 6.414 126.734 120.400 -0.133 0.000 2.025 828 K HA -0.132 4.170 4.320 -0.030 0.000 0.207 828 K C 0.008 176.595 176.600 -0.021 0.000 1.049 828 K CA 1.512 57.779 56.287 -0.033 0.000 0.933 828 K CB 0.472 32.992 32.500 0.032 0.000 0.714 828 K HN 0.525 8.584 8.250 -0.174 0.086 0.438 829 D N -4.456 115.935 120.400 -0.016 0.000 2.663 829 D HA 0.131 4.766 4.640 -0.009 0.000 0.233 829 D C -2.911 173.396 176.300 0.012 0.000 1.240 829 D CA -0.191 53.812 54.000 0.004 0.000 0.774 829 D CB 3.129 43.948 40.800 0.033 0.000 1.443 829 D HN -0.450 7.801 8.370 -0.028 0.103 0.441 830 L N 0.565 121.799 121.223 0.018 0.000 2.436 830 L HA 0.408 4.905 4.340 0.061 -0.120 0.268 830 L C -2.705 174.196 176.870 0.052 0.000 0.974 830 L CA -0.555 54.307 54.840 0.037 0.000 0.826 830 L CB 3.869 45.934 42.059 0.011 0.000 1.291 830 L HN 0.042 8.279 8.230 0.013 0.000 0.406 831 R N 4.375 124.928 120.500 0.089 0.000 2.673 831 R HA 0.428 4.805 4.340 0.062 0.000 0.281 831 R C -2.632 173.740 176.300 0.120 0.000 0.991 831 R CA -1.500 54.654 56.100 0.091 0.000 0.896 831 R CB 3.346 33.696 30.300 0.083 0.000 1.201 831 R HN 0.620 8.963 8.270 0.121 0.000 0.457 832 L N 4.042 125.320 121.223 0.092 0.000 2.319 832 L HA 0.203 4.601 4.340 0.097 0.000 0.281 832 L C -1.079 175.855 176.870 0.106 0.000 1.005 832 L CA -1.214 53.680 54.840 0.090 0.000 0.828 832 L CB 1.654 43.746 42.059 0.055 0.000 1.227 832 L HN 0.377 8.650 8.230 0.071 0.000 0.415 833 V N 6.884 126.885 119.914 0.146 0.000 2.420 833 V HA -0.171 4.032 4.120 0.139 0.000 0.274 833 V C -0.372 175.786 176.094 0.107 0.000 1.003 833 V CA 0.583 62.972 62.300 0.149 0.000 1.092 833 V CB -1.795 30.154 31.823 0.210 0.000 1.002 833 V HN 0.069 8.357 8.190 0.163 0.000 0.473 834 T N 5.345 119.950 114.554 0.086 0.000 2.923 834 T HA 0.391 4.925 4.350 0.082 -0.134 0.281 834 T C -0.625 174.114 174.700 0.064 0.000 0.995 834 T CA -2.444 59.699 62.100 0.072 0.000 0.985 834 T CB 1.910 70.811 68.868 0.055 0.000 1.114 834 T HN -0.253 8.034 8.240 0.079 0.000 0.548 835 N N -0.448 118.284 118.700 0.054 0.000 2.491 835 N HA 0.089 4.858 4.740 0.048 0.000 0.279 835 N C 1.989 177.516 175.510 0.029 0.000 1.236 835 N CA -1.650 51.426 53.050 0.042 0.000 0.982 835 N CB 1.824 40.332 38.487 0.035 0.000 1.194 835 N HN 0.309 8.695 8.380 0.053 0.026 0.582 836 R N 0.419 120.932 120.500 0.022 0.000 2.159 836 R HA -0.230 4.120 4.340 0.017 0.000 0.237 836 R C 0.357 176.663 176.300 0.011 0.000 1.131 836 R CA 2.674 58.783 56.100 0.015 0.000 0.982 836 R CB -0.503 29.805 30.300 0.012 0.000 0.868 836 R HN 0.366 8.650 8.270 0.023 0.000 0.453 837 A N -3.672 119.152 122.820 0.007 0.000 2.275 837 A HA 0.074 4.395 4.320 0.001 0.000 0.212 837 A C -0.437 177.149 177.584 0.004 0.000 1.201 837 A CA -0.174 51.864 52.037 0.001 0.000 0.843 837 A CB -0.224 18.771 19.000 -0.008 0.000 0.873 837 A HN 0.026 8.153 8.150 0.008 0.028 0.492 838 G N -2.975 105.833 108.800 0.013 0.000 2.131 838 G HA2 -0.270 3.739 3.960 0.025 0.000 0.223 838 G HA3 -0.270 3.698 3.960 0.015 0.000 0.223 838 G C -1.126 173.789 174.900 0.024 0.000 0.990 838 G CA -0.052 45.060 45.100 0.019 0.000 0.671 838 G HN -0.270 7.811 8.290 0.017 0.220 0.521 839 K N -0.150 120.263 120.400 0.022 0.000 2.143 839 K HA 0.276 4.612 4.320 0.026 0.000 0.272 839 K C -1.986 174.661 176.600 0.078 0.000 1.001 839 K CA -3.094 53.210 56.287 0.027 0.000 0.915 839 K CB 0.516 33.004 32.500 -0.020 0.000 1.047 839 K HN -0.168 8.057 8.250 0.017 0.035 0.458 840 P HA 0.092 4.585 4.420 0.121 0.000 0.270 840 P C -0.909 176.533 177.300 0.237 0.000 1.242 840 P CA -0.098 63.106 63.100 0.174 0.000 0.768 840 P CB -0.084 31.737 31.700 0.202 0.000 0.820 841 K N 4.920 125.415 120.400 0.158 0.000 2.525 841 K HA 0.013 4.452 4.320 0.198 0.000 0.192 841 K C 0.754 177.424 176.600 0.117 0.000 1.029 841 K CA 0.765 57.147 56.287 0.158 0.000 1.029 841 K CB 0.207 32.781 32.500 0.124 0.000 0.814 841 K HN 0.421 8.745 8.250 0.124 0.000 0.503 842 G N -2.403 106.433 108.800 0.060 0.000 2.284 842 G HA2 -0.312 3.707 3.960 -0.117 0.000 0.230 842 G HA3 -0.312 3.603 3.960 -0.075 0.000 0.230 842 G C -0.707 174.135 174.900 -0.096 0.000 1.021 842 G CA -0.213 44.851 45.100 -0.059 0.000 0.619 842 G HN 0.043 8.305 8.290 0.086 0.079 0.510 843 L N 1.521 122.720 121.223 -0.040 0.000 2.371 843 L HA 0.446 4.790 4.340 -0.345 -0.211 0.272 843 L C -1.316 175.497 176.870 -0.095 0.000 1.124 843 L CA -0.539 54.229 54.840 -0.120 0.000 0.816 843 L CB 0.564 42.697 42.059 0.124 0.000 1.129 843 L HN -0.423 7.736 8.230 0.036 0.093 0.448 844 A N 0.688 123.351 122.820 -0.263 0.000 2.488 844 A HA 0.445 4.878 4.320 0.056 -0.080 0.298 844 A C -2.295 175.180 177.584 -0.181 0.000 1.044 844 A CA -0.749 51.223 52.037 -0.108 0.000 0.693 844 A CB 3.781 22.720 19.000 -0.102 0.000 1.272 844 A HN 0.534 8.344 8.150 -0.568 0.000 0.402 845 Y N 0.856 121.168 120.300 0.020 0.000 2.420 845 Y HA 0.857 5.648 4.550 0.079 -0.193 0.334 845 Y C -0.462 175.465 175.900 0.044 0.000 1.094 845 Y CA -1.246 56.890 58.100 0.060 0.000 1.126 845 Y CB 3.691 42.203 38.460 0.087 0.000 1.217 845 Y HN 0.731 9.187 8.280 0.294 0.000 0.462 846 V N -0.040 119.997 119.914 0.205 0.000 2.962 846 V HA 0.374 4.663 4.120 0.125 -0.095 0.313 846 V C -1.401 174.808 176.094 0.191 0.000 1.099 846 V CA -1.207 61.193 62.300 0.166 0.000 0.971 846 V CB 4.242 36.178 31.823 0.188 0.000 1.028 846 V HN 0.424 8.740 8.190 0.211 0.000 0.430 847 E N 2.494 122.782 120.200 0.147 0.000 2.241 847 E HA 0.460 4.968 4.350 0.265 0.000 0.263 847 E C -1.847 174.845 176.600 0.153 0.000 0.882 847 E CA -1.368 55.156 56.400 0.206 0.000 0.769 847 E CB 3.420 33.225 29.700 0.175 0.000 1.185 847 E HN 0.456 8.852 8.360 0.061 0.000 0.415 848 Y N 2.576 122.997 120.300 0.200 0.000 2.596 848 Y HA 0.511 5.307 4.550 0.105 -0.183 0.326 848 Y C -0.026 175.946 175.900 0.120 0.000 1.167 848 Y CA -0.569 57.614 58.100 0.139 0.000 1.246 848 Y CB 3.306 41.836 38.460 0.117 0.000 1.347 848 Y HN 0.373 8.997 8.280 0.573 0.000 0.515 849 E N -0.091 120.249 120.200 0.233 0.000 2.102 849 E HA -0.135 4.254 4.350 0.063 0.000 0.190 849 E C -0.216 176.444 176.600 0.101 0.000 0.971 849 E CA 1.112 57.580 56.400 0.113 0.000 0.821 849 E CB 1.192 30.939 29.700 0.077 0.000 0.777 849 E HN 0.197 8.727 8.360 0.283 0.000 0.460 850 N N -3.163 115.626 118.700 0.148 0.000 2.741 850 N HA 0.114 4.889 4.740 0.060 0.000 0.310 850 N C -0.138 175.430 175.510 0.098 0.000 1.295 850 N CA -0.995 52.111 53.050 0.094 0.000 0.893 850 N CB 0.995 39.526 38.487 0.074 0.000 1.247 850 N HN -0.397 8.115 8.380 0.220 0.000 0.596 851 E N 0.871 121.104 120.200 0.054 0.000 2.162 851 E HA -0.116 4.271 4.350 0.063 0.000 0.193 851 E C 1.593 178.183 176.600 -0.018 0.000 0.953 851 E CA 2.239 58.660 56.400 0.036 0.000 0.849 851 E CB 0.324 30.046 29.700 0.036 0.000 0.810 851 E HN 0.475 8.860 8.360 0.042 0.000 0.470 852 S N -0.486 115.207 115.700 -0.012 0.000 2.370 852 S HA -0.310 4.137 4.470 -0.037 0.000 0.226 852 S C 2.049 176.606 174.600 -0.070 0.000 1.033 852 S CA 2.800 60.982 58.200 -0.031 0.000 1.011 852 S CB -0.305 62.890 63.200 -0.008 0.000 0.852 852 S HN -0.005 8.309 8.310 0.007 0.000 0.457 853 Q N -0.538 119.226 119.800 -0.060 0.000 2.030 853 Q HA -0.330 3.980 4.340 -0.050 0.000 0.204 853 Q C 2.063 177.814 176.000 -0.415 0.000 0.986 853 Q CA 3.120 58.855 55.803 -0.112 0.000 0.843 853 Q CB -0.216 28.560 28.738 0.063 0.000 0.904 853 Q HN 0.279 8.535 8.270 -0.011 0.008 0.420 854 A N -1.141 121.347 122.820 -0.553 0.000 1.892 854 A HA -0.363 3.149 4.320 -1.347 0.000 0.218 854 A C 2.139 179.485 177.584 -0.397 0.000 1.188 854 A CA 2.853 54.465 52.037 -0.708 0.000 0.631 854 A CB -1.095 17.695 19.000 -0.349 0.000 0.822 854 A HN -0.285 7.672 8.150 -0.320 0.000 0.447 855 S N -1.516 114.044 115.700 -0.234 0.000 2.359 855 S HA -0.465 3.920 4.470 -0.141 0.000 0.223 855 S C 2.058 176.542 174.600 -0.194 0.000 1.039 855 S CA 3.910 62.012 58.200 -0.163 0.000 1.042 855 S CB -0.272 62.868 63.200 -0.099 0.000 0.915 855 S HN -0.321 7.874 8.310 -0.192 0.000 0.439 856 Q N 1.208 120.887 119.800 -0.201 0.000 2.045 856 Q HA -0.356 3.897 4.340 -0.145 0.000 0.206 856 Q C 2.212 177.979 176.000 -0.388 0.000 0.991 856 Q CA 3.219 58.899 55.803 -0.205 0.000 0.851 856 Q CB -0.040 28.625 28.738 -0.121 0.000 0.911 856 Q HN -0.493 7.668 8.270 -0.181 0.000 0.418 857 A N -1.260 121.204 122.820 -0.594 0.000 1.978 857 A HA -0.335 2.824 4.320 -1.935 0.000 0.220 857 A C 2.106 179.416 177.584 -0.456 0.000 1.170 857 A CA 3.166 54.650 52.037 -0.922 0.000 0.636 857 A CB -0.624 18.021 19.000 -0.590 0.000 0.810 857 A HN -0.359 7.494 8.150 -0.494 0.000 0.448 858 V N -0.489 119.244 119.914 -0.302 0.000 2.453 858 V HA -0.399 3.630 4.120 -0.151 0.000 0.247 858 V C 2.283 178.291 176.094 -0.142 0.000 1.048 858 V CA 3.911 66.104 62.300 -0.178 0.000 1.049 858 V CB -0.594 31.149 31.823 -0.135 0.000 0.672 858 V HN 0.007 7.882 8.190 -0.319 0.124 0.457 859 M N -0.668 118.841 119.600 -0.150 0.000 2.296 859 M HA -0.340 4.094 4.480 -0.077 0.000 0.265 859 M C 1.488 177.735 176.300 -0.089 0.000 1.064 859 M CA 3.789 59.029 55.300 -0.101 0.000 1.109 859 M CB -0.133 32.414 32.600 -0.087 0.000 1.396 859 M HN -0.086 8.003 8.290 -0.184 0.090 0.430 860 K N -2.050 118.274 120.400 -0.127 0.000 2.063 860 K HA -0.076 4.227 4.320 -0.028 0.000 0.204 860 K C 1.380 177.956 176.600 -0.040 0.000 1.039 860 K CA 1.263 57.513 56.287 -0.061 0.000 0.957 860 K CB 0.548 33.039 32.500 -0.016 0.000 0.764 860 K HN -0.390 7.611 8.250 -0.212 0.121 0.447 861 M N -3.193 116.366 119.600 -0.068 0.000 2.149 861 M HA -0.367 4.117 4.480 0.007 0.000 0.261 861 M C 0.008 176.279 176.300 -0.049 0.000 1.064 861 M CA 2.736 58.016 55.300 -0.033 0.000 1.102 861 M CB 0.473 33.048 32.600 -0.041 0.000 1.369 861 M HN -0.175 7.917 8.290 -0.154 0.106 0.408 862 D N -2.095 118.268 120.400 -0.062 0.000 2.479 862 D HA -0.339 4.356 4.640 -0.056 -0.088 0.257 862 D C 0.511 176.787 176.300 -0.040 0.000 1.230 862 D CA 1.866 55.834 54.000 -0.052 0.000 0.912 862 D CB 0.062 40.832 40.800 -0.051 0.000 1.130 862 D HN -0.613 7.589 8.370 -0.080 0.120 0.515 863 G N 5.085 113.861 108.800 -0.040 0.000 2.298 863 G HA2 -0.385 3.623 3.960 -0.035 0.000 0.287 863 G HA3 -0.385 3.559 3.960 -0.027 0.000 0.287 863 G C -1.101 173.782 174.900 -0.028 0.000 1.075 863 G CA 0.369 45.449 45.100 -0.032 0.000 0.960 863 G HN -0.147 8.114 8.290 -0.047 0.000 0.502 864 M N -3.187 116.395 119.600 -0.031 0.000 2.508 864 M HA 0.478 4.948 4.480 -0.016 0.000 0.327 864 M C -1.329 174.954 176.300 -0.028 0.000 1.160 864 M CA -1.344 53.943 55.300 -0.022 0.000 0.980 864 M CB 2.596 35.189 32.600 -0.011 0.000 1.693 864 M HN -0.511 7.755 8.290 -0.041 0.000 0.452 865 T N 4.386 118.927 114.554 -0.022 0.000 2.771 865 T HA 0.145 4.628 4.350 -0.034 -0.152 0.291 865 T C -0.615 174.069 174.700 -0.026 0.000 0.954 865 T CA 0.599 62.683 62.100 -0.026 0.000 1.045 865 T CB 0.378 69.234 68.868 -0.020 0.000 0.917 865 T HN 0.187 8.418 8.240 -0.015 0.000 0.484 866 I N 6.341 126.889 120.570 -0.037 0.000 2.497 866 I HA 0.052 4.207 4.170 -0.026 0.000 0.284 866 I C -0.758 175.335 176.117 -0.039 0.000 1.060 866 I CA -0.524 60.754 61.300 -0.036 0.000 1.071 866 I CB 1.677 39.650 38.000 -0.045 0.000 1.216 866 I HN 0.228 8.295 8.210 -0.045 0.116 0.442 867 K N 4.005 124.389 120.400 -0.027 0.000 3.069 867 K HA -0.237 4.074 4.320 -0.015 0.000 0.267 867 K C -0.893 175.692 176.600 -0.025 0.000 1.082 867 K CA 1.078 57.351 56.287 -0.023 0.000 0.782 867 K CB -0.964 31.521 32.500 -0.024 0.000 1.230 867 K HN 0.486 8.724 8.250 -0.021 0.000 0.488 868 E N -3.299 116.886 120.200 -0.025 0.000 2.372 868 E HA -0.257 4.081 4.350 -0.021 0.000 0.254 868 E C -2.201 174.378 176.600 -0.036 0.000 1.102 868 E CA 0.935 57.321 56.400 -0.024 0.000 0.740 868 E CB -1.216 28.475 29.700 -0.015 0.000 1.292 868 E HN -0.061 8.267 8.360 -0.023 0.018 0.394 869 N N -1.120 117.553 118.700 -0.046 0.000 2.616 869 N HA 0.152 4.859 4.740 -0.056 0.000 0.281 869 N C -1.984 173.490 175.510 -0.061 0.000 1.145 869 N CA -0.911 52.102 53.050 -0.063 0.000 0.919 869 N CB 1.298 39.728 38.487 -0.096 0.000 1.509 869 N HN -0.354 8.001 8.380 -0.042 0.000 0.537 870 I N 5.144 125.683 120.570 -0.053 0.000 2.494 870 I HA -0.139 4.161 4.170 -0.044 -0.156 0.289 870 I C -0.450 175.630 176.117 -0.063 0.000 1.106 870 I CA 0.485 61.756 61.300 -0.049 0.000 1.369 870 I CB -0.535 37.443 38.000 -0.037 0.000 1.410 870 I HN 0.434 8.615 8.210 -0.047 0.000 0.523 871 I N 5.128 125.656 120.570 -0.069 0.000 2.498 871 I HA 0.529 4.742 4.170 -0.099 -0.102 0.301 871 I C -2.137 173.932 176.117 -0.081 0.000 0.984 871 I CA -2.263 58.983 61.300 -0.090 0.000 1.204 871 I CB 2.757 40.693 38.000 -0.108 0.000 1.362 871 I HN 0.749 8.821 8.210 -0.061 0.102 0.471 872 K N 3.426 123.770 120.400 -0.093 0.000 2.203 872 K HA 0.317 4.688 4.320 -0.059 -0.087 0.251 872 K C -2.084 174.454 176.600 -0.104 0.000 0.944 872 K CA -1.934 54.310 56.287 -0.072 0.000 0.829 872 K CB 3.379 35.856 32.500 -0.038 0.000 1.125 872 K HN -0.083 8.100 8.250 -0.110 0.000 0.430 873 V N 2.087 121.957 119.914 -0.072 0.000 2.919 873 V HA 0.816 4.989 4.120 -0.142 -0.139 0.316 873 V C -0.771 175.324 176.094 0.002 0.000 1.077 873 V CA -2.395 59.860 62.300 -0.076 0.000 0.977 873 V CB 2.556 34.332 31.823 -0.080 0.000 1.039 873 V HN -0.090 8.069 8.190 -0.052 0.000 0.441 874 A N 4.587 127.441 122.820 0.056 0.000 2.491 874 A HA 0.225 4.572 4.320 0.046 0.000 0.293 874 A C -1.963 175.677 177.584 0.093 0.000 1.047 874 A CA -0.406 51.693 52.037 0.104 0.000 0.735 874 A CB 3.017 22.136 19.000 0.198 0.000 1.281 874 A HN 0.790 8.954 8.150 0.025 0.000 0.398 875 I N 3.075 123.665 120.570 0.034 0.000 2.664 875 I HA -0.239 3.940 4.170 0.015 0.000 0.284 875 I C 0.244 176.378 176.117 0.028 0.000 1.154 875 I CA -0.686 60.626 61.300 0.019 0.000 1.402 875 I CB -1.230 36.770 38.000 -0.001 0.000 1.395 875 I HN 0.393 8.613 8.210 0.017 0.000 0.545 876 S N 9.895 125.625 115.700 0.051 0.000 3.106 876 S HA -0.262 4.228 4.470 0.034 0.000 0.304 876 S C -0.604 174.013 174.600 0.027 0.000 1.118 876 S CA 1.917 60.156 58.200 0.066 0.000 1.403 876 S CB -0.414 62.892 63.200 0.177 0.000 1.555 876 S HN 0.136 8.480 8.310 0.056 0.000 0.584 877 N N 3.217 121.918 118.700 0.002 0.000 2.511 877 N HA 0.140 5.074 4.740 0.013 -0.187 0.190 877 N C 0.214 175.722 175.510 -0.003 0.000 1.037 877 N CA 0.750 53.801 53.050 0.002 0.000 0.895 877 N CB 1.358 39.844 38.487 -0.003 0.000 1.149 877 N HN -0.122 8.233 8.380 -0.017 0.014 0.437 878 S N -0.191 115.493 115.700 -0.026 0.000 2.516 878 S HA 0.017 4.476 4.470 -0.018 0.000 0.282 878 S C -0.316 174.271 174.600 -0.022 0.000 1.286 878 S CA 1.693 59.874 58.200 -0.031 0.000 1.066 878 S CB 0.282 63.448 63.200 -0.057 0.000 0.884 878 S HN 0.064 8.348 8.310 -0.043 0.000 0.491 879 G N 3.828 112.622 108.800 -0.011 0.000 2.861 879 G HA2 0.298 4.251 3.960 -0.013 0.000 0.160 879 G HA3 0.298 4.257 3.960 -0.002 0.000 0.160 879 G C -2.688 172.207 174.900 -0.008 0.000 1.570 879 G CA 0.421 45.516 45.100 -0.008 0.000 0.925 879 G HN 0.100 8.385 8.290 -0.008 0.000 0.754 880 P HA 0.078 4.497 4.420 -0.002 0.000 0.268 880 P C -1.223 176.079 177.300 0.003 0.000 1.282 880 P CA -0.234 62.867 63.100 0.002 0.000 0.880 880 P CB -0.318 31.388 31.700 0.010 0.000 0.971 881 S N 2.984 118.683 115.700 -0.001 0.000 2.466 881 S HA -0.108 4.360 4.470 -0.003 0.000 0.286 881 S C 0.841 175.443 174.600 0.004 0.000 1.221 881 S CA 0.188 58.387 58.200 -0.001 0.000 1.091 881 S CB 0.527 63.725 63.200 -0.005 0.000 0.956 881 S HN 0.088 8.396 8.310 -0.004 0.000 0.501 882 S N 6.570 122.275 115.700 0.007 0.000 2.325 882 S HA -0.054 4.425 4.470 0.017 0.000 0.214 882 S C -0.395 174.210 174.600 0.009 0.000 1.031 882 S CA 0.714 58.922 58.200 0.013 0.000 0.972 882 S CB 0.537 63.749 63.200 0.019 0.000 0.908 882 S HN 0.707 9.020 8.310 0.005 0.000 0.453 883 G N 0.000 108.802 108.800 0.004 0.000 5.446 883 G HA2 0.000 nan 3.960 nan 0.000 0.244 883 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 883 G CA 0.000 45.101 45.100 0.001 0.000 0.502 883 G HN 0.000 8.291 8.290 0.001 0.000 0.925