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 2cqn_1_A DATA FIRST_RESID 736 DATA SEQUENCE GSSGSSGMKR KESAFKSMLK QAAPPIELDA VWEDIRERFV KEPAFEDITL DATA SEQUENCE ESERKRIFKD FMHVLEHECQ HSGPSSG 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 736 G HA2 0.000 nan 3.960 nan 0.000 0.000 736 G HA3 0.000 3.964 3.960 0.006 0.000 0.000 736 G C 0.000 174.903 174.900 0.004 0.000 0.000 736 G CA 0.000 45.103 45.100 0.005 0.000 0.000 737 S N 2.500 118.202 115.700 0.004 0.000 2.384 737 S HA 0.164 4.636 4.470 0.003 0.000 0.217 737 S C 0.687 175.288 174.600 0.002 0.000 1.041 737 S CA 0.064 58.266 58.200 0.003 0.000 0.948 737 S CB 0.883 64.084 63.200 0.002 0.000 0.872 737 S HN -0.022 8.290 8.310 0.004 0.000 0.512 738 S N 0.984 116.685 115.700 0.002 0.000 2.720 738 S HA 0.233 4.704 4.470 0.001 0.000 0.278 738 S C -1.142 173.459 174.600 0.001 0.000 1.172 738 S CA 0.559 58.760 58.200 0.001 0.000 1.019 738 S CB 0.463 63.663 63.200 0.000 0.000 1.049 738 S HN -0.266 8.045 8.310 0.002 0.000 0.483 739 G N 3.841 112.641 108.800 0.001 0.000 2.596 739 G HA2 0.062 4.022 3.960 0.000 0.000 0.300 739 G HA3 0.062 4.023 3.960 0.002 0.000 0.300 739 G C -0.940 173.960 174.900 0.001 0.000 1.370 739 G CA 0.052 45.153 45.100 0.001 0.000 1.170 739 G HN -0.295 7.996 8.290 0.001 0.000 0.594 740 S N 2.477 118.177 115.700 -0.000 0.000 2.576 740 S HA 0.081 4.550 4.470 -0.001 0.000 0.272 740 S C -0.289 174.312 174.600 0.000 0.000 1.352 740 S CA -0.167 58.033 58.200 -0.001 0.000 1.021 740 S CB 0.805 64.003 63.200 -0.004 0.000 0.887 740 S HN 0.038 8.347 8.310 -0.001 0.000 0.542 741 S N 2.423 118.124 115.700 0.001 0.000 2.564 741 S HA 0.306 4.778 4.470 0.003 0.000 0.274 741 S C -0.706 173.894 174.600 0.000 0.000 1.124 741 S CA -0.579 57.623 58.200 0.003 0.000 0.869 741 S CB 2.281 65.484 63.200 0.006 0.000 1.105 741 S HN -0.077 8.233 8.310 -0.000 0.000 0.472 742 G N 1.477 110.277 108.800 0.001 0.000 2.061 742 G HA2 -0.137 3.823 3.960 0.000 0.000 0.059 742 G HA3 -0.137 3.820 3.960 -0.006 0.000 0.059 742 G C -0.609 174.287 174.900 -0.007 0.000 1.013 742 G CA 0.106 45.204 45.100 -0.003 0.000 1.185 742 G HN -0.108 8.184 8.290 0.004 0.000 0.410 743 M N 3.763 123.354 119.600 -0.015 0.000 2.132 743 M HA -0.258 4.204 4.480 -0.030 0.000 0.263 743 M C 0.992 177.277 176.300 -0.024 0.000 1.065 743 M CA 3.235 58.519 55.300 -0.026 0.000 1.122 743 M CB -0.088 32.491 32.600 -0.034 0.000 1.365 743 M HN 0.283 8.563 8.290 -0.015 0.000 0.411 744 K N -1.265 119.125 120.400 -0.017 0.000 2.057 744 K HA -0.313 3.996 4.320 -0.019 0.000 0.207 744 K C 2.371 178.971 176.600 0.000 0.000 1.049 744 K CA 3.496 59.775 56.287 -0.013 0.000 0.931 744 K CB -0.837 31.656 32.500 -0.011 0.000 0.714 744 K HN 0.191 8.431 8.250 -0.016 0.000 0.440 745 R N -0.415 120.088 120.500 0.005 0.000 2.075 745 R HA -0.219 4.132 4.340 0.019 0.000 0.232 745 R C 2.461 178.779 176.300 0.030 0.000 1.126 745 R CA 3.476 59.586 56.100 0.017 0.000 0.963 745 R CB -0.206 30.103 30.300 0.016 0.000 0.858 745 R HN 0.130 8.401 8.270 0.001 0.000 0.435 746 K N -1.073 119.340 120.400 0.022 0.000 2.026 746 K HA -0.369 3.986 4.320 0.057 0.000 0.208 746 K C 2.076 178.711 176.600 0.058 0.000 1.048 746 K CA 3.916 60.225 56.287 0.037 0.000 0.929 746 K CB -0.208 32.296 32.500 0.006 0.000 0.713 746 K HN -0.253 8.003 8.250 0.009 0.000 0.439 747 E N -0.708 119.501 120.200 0.015 0.000 2.077 747 E HA -0.360 3.980 4.350 -0.016 0.000 0.193 747 E C 2.285 178.937 176.600 0.088 0.000 0.989 747 E CA 3.309 59.718 56.400 0.013 0.000 0.800 747 E CB -0.105 29.573 29.700 -0.037 0.000 0.746 747 E HN -0.244 8.112 8.360 -0.007 0.000 0.452 748 S N 0.264 116.001 115.700 0.063 0.000 2.356 748 S HA -0.348 4.165 4.470 0.072 0.000 0.223 748 S C 2.232 176.886 174.600 0.090 0.000 1.032 748 S CA 3.304 61.545 58.200 0.068 0.000 1.005 748 S CB -0.308 62.916 63.200 0.040 0.000 0.867 748 S HN -0.276 8.058 8.310 0.038 0.000 0.449 749 A N 1.504 124.376 122.820 0.088 0.000 1.933 749 A HA -0.311 4.042 4.320 0.054 0.000 0.218 749 A C 1.419 179.055 177.584 0.086 0.000 1.175 749 A CA 2.708 54.791 52.037 0.077 0.000 0.628 749 A CB -0.541 18.503 19.000 0.073 0.000 0.814 749 A HN 0.099 8.296 8.150 0.079 0.000 0.444 750 F N -0.326 119.617 119.950 -0.012 0.000 2.102 750 F HA -0.430 4.077 4.527 -0.034 0.000 0.298 750 F C 1.371 177.137 175.800 -0.057 0.000 1.105 750 F CA 3.801 61.780 58.000 -0.035 0.000 1.239 750 F CB 0.290 39.266 39.000 -0.040 0.000 0.991 750 F HN -0.263 8.090 8.300 0.260 0.103 0.474 751 K N -1.407 119.136 120.400 0.238 0.000 2.032 751 K HA -0.471 4.013 4.320 0.274 0.000 0.209 751 K C 2.512 179.192 176.600 0.133 0.000 1.048 751 K CA 3.565 59.992 56.287 0.234 0.000 0.927 751 K CB -0.347 32.315 32.500 0.271 0.000 0.712 751 K HN -0.436 7.985 8.250 0.285 0.000 0.441 752 S N -0.751 114.995 115.700 0.078 0.000 2.382 752 S HA -0.251 4.282 4.470 0.105 0.000 0.228 752 S C 1.955 176.533 174.600 -0.036 0.000 1.027 752 S CA 3.040 61.271 58.200 0.052 0.000 0.991 752 S CB -0.279 62.945 63.200 0.039 0.000 0.823 752 S HN -0.475 7.885 8.310 0.084 0.000 0.469 753 M N 1.458 120.964 119.600 -0.157 0.000 2.117 753 M HA -0.293 4.237 4.480 -0.142 -0.135 0.262 753 M C 1.644 177.666 176.300 -0.463 0.000 1.065 753 M CA 3.400 58.532 55.300 -0.280 0.000 1.114 753 M CB 0.010 32.377 32.600 -0.389 0.000 1.361 753 M HN -0.251 7.852 8.290 -0.145 0.101 0.408 754 L N -2.585 118.242 121.223 -0.659 0.000 2.093 754 L HA -0.404 3.240 4.340 -1.159 0.000 0.208 754 L C 2.478 179.163 176.870 -0.308 0.000 1.085 754 L CA 2.924 57.290 54.840 -0.789 0.000 0.755 754 L CB -0.588 40.879 42.059 -0.988 0.000 0.904 754 L HN -0.365 7.433 8.230 -0.581 0.083 0.435 755 K N -0.465 119.935 120.400 -0.001 0.000 2.097 755 K HA -0.297 4.298 4.320 0.458 0.000 0.205 755 K C 1.262 177.943 176.600 0.134 0.000 1.050 755 K CA 2.727 59.175 56.287 0.268 0.000 0.938 755 K CB -0.021 32.677 32.500 0.330 0.000 0.718 755 K HN -0.391 7.789 8.250 0.016 0.080 0.442 756 Q N -4.482 115.355 119.800 0.061 0.000 2.322 756 Q HA 0.024 4.409 4.340 0.076 0.000 0.203 756 Q C -0.282 175.772 176.000 0.090 0.000 0.923 756 Q CA -0.598 55.243 55.803 0.064 0.000 0.949 756 Q CB 0.012 28.775 28.738 0.041 0.000 1.039 756 Q HN -0.544 7.632 8.270 0.011 0.101 0.496 757 A N 1.056 123.949 122.820 0.122 0.000 2.313 757 A HA -0.020 4.462 4.320 0.270 0.000 0.261 757 A C -1.530 176.142 177.584 0.148 0.000 1.090 757 A CA -0.062 52.118 52.037 0.237 0.000 0.807 757 A CB 0.726 20.015 19.000 0.482 0.000 1.055 757 A HN -0.526 7.453 8.150 0.081 0.219 0.492 758 A N -0.215 122.668 122.820 0.105 0.000 2.429 758 A HA 0.320 4.754 4.320 0.070 -0.072 0.289 758 A C -2.512 175.079 177.584 0.012 0.000 1.043 758 A CA -1.734 50.336 52.037 0.056 0.000 0.722 758 A CB 1.069 20.093 19.000 0.040 0.000 1.243 758 A HN 0.045 8.254 8.150 0.099 0.000 0.415 759 P HA 0.296 4.745 4.420 0.048 0.000 0.273 759 P C -2.516 174.837 177.300 0.088 0.000 1.250 759 P CA -1.367 61.761 63.100 0.048 0.000 0.793 759 P CB -0.259 31.463 31.700 0.038 0.000 1.011 760 P HA 0.009 4.527 4.420 0.163 0.000 0.271 760 P C -0.534 176.869 177.300 0.171 0.000 1.226 760 P CA -0.516 62.672 63.100 0.148 0.000 0.765 760 P CB 0.552 32.336 31.700 0.140 0.000 0.835 761 I N 2.384 123.078 120.570 0.206 0.000 3.353 761 I HA -0.377 3.930 4.170 0.228 0.000 0.323 761 I C 0.308 176.569 176.117 0.240 0.000 1.254 761 I CA 0.810 62.256 61.300 0.243 0.000 1.395 761 I CB -0.841 37.315 38.000 0.260 0.000 1.387 761 I HN 0.181 8.506 8.210 0.193 0.000 0.504 762 E N 7.131 127.445 120.200 0.190 0.000 2.585 762 E HA -0.184 4.248 4.350 0.136 0.000 0.256 762 E C 0.781 177.481 176.600 0.166 0.000 1.383 762 E CA 0.198 56.689 56.400 0.152 0.000 1.029 762 E CB 0.736 30.504 29.700 0.114 0.000 1.044 762 E HN -0.111 8.353 8.360 0.175 0.000 0.595 763 L N -0.858 120.438 121.223 0.122 0.000 2.209 763 L HA -0.129 4.279 4.340 0.114 0.000 0.207 763 L C 0.521 177.461 176.870 0.117 0.000 1.094 763 L CA 1.389 56.293 54.840 0.106 0.000 0.790 763 L CB 0.264 42.363 42.059 0.067 0.000 0.932 763 L HN 0.276 8.566 8.230 0.101 0.000 0.447 764 D N -0.842 119.627 120.400 0.114 0.000 2.722 764 D HA -0.017 4.694 4.640 0.117 0.000 0.239 764 D C -0.963 175.422 176.300 0.142 0.000 1.249 764 D CA -0.775 53.293 54.000 0.114 0.000 0.830 764 D CB -0.406 40.441 40.800 0.079 0.000 1.025 764 D HN -0.234 8.198 8.370 0.103 0.000 0.486 765 A N -0.964 121.979 122.820 0.206 0.000 2.293 765 A HA 0.154 4.565 4.320 0.152 0.000 0.302 765 A C -1.027 176.747 177.584 0.318 0.000 1.119 765 A CA -0.666 51.511 52.037 0.234 0.000 0.823 765 A CB 1.613 20.780 19.000 0.278 0.000 1.097 765 A HN -0.593 7.603 8.150 0.225 0.088 0.491 766 V N 0.718 120.740 119.914 0.180 0.000 2.547 766 V HA 0.172 4.467 4.120 0.293 0.000 0.299 766 V C 0.108 176.148 176.094 -0.091 0.000 1.040 766 V CA -1.052 61.333 62.300 0.141 0.000 0.913 766 V CB 2.457 34.318 31.823 0.064 0.000 0.992 766 V HN 0.148 8.398 8.190 0.101 0.000 0.449 767 W N 7.749 128.781 121.300 -0.447 0.000 2.317 767 W HA -0.470 3.098 4.660 -1.820 0.000 0.318 767 W C 0.443 176.757 176.519 -0.341 0.000 1.227 767 W CA 3.863 60.687 57.345 -0.867 0.000 1.269 767 W CB 0.218 29.406 29.460 -0.454 0.000 1.155 767 W HN 0.658 8.969 8.180 0.217 0.000 0.484 768 E N -3.543 116.305 120.200 -0.586 0.000 2.268 768 E HA -0.349 3.365 4.350 -1.059 0.000 0.195 768 E C 1.711 178.039 176.600 -0.453 0.000 0.995 768 E CA 2.991 58.995 56.400 -0.660 0.000 0.836 768 E CB -0.995 28.509 29.700 -0.328 0.000 0.763 768 E HN 0.132 8.367 8.360 -0.207 0.000 0.491 769 D N -3.119 117.099 120.400 -0.303 0.000 2.317 769 D HA -0.123 4.391 4.640 -0.209 0.000 0.211 769 D C 0.817 176.966 176.300 -0.250 0.000 0.966 769 D CA 2.204 56.075 54.000 -0.215 0.000 0.876 769 D CB 0.155 40.892 40.800 -0.105 0.000 0.927 769 D HN -0.525 7.527 8.370 -0.250 0.168 0.519 770 I N -8.189 112.203 120.570 -0.297 0.000 4.187 770 I HA 0.388 4.382 4.170 -0.293 0.000 0.326 770 I C 0.881 176.809 176.117 -0.315 0.000 1.302 770 I CA 0.379 61.539 61.300 -0.234 0.000 1.196 770 I CB 1.753 39.782 38.000 0.048 0.000 1.095 770 I HN -0.740 7.083 8.210 -0.366 0.167 0.411 771 R N 1.094 121.243 120.500 -0.586 0.000 2.066 771 R HA -0.384 3.796 4.340 -0.267 0.000 0.232 771 R C 1.428 177.364 176.300 -0.606 0.000 1.131 771 R CA 3.624 59.283 56.100 -0.735 0.000 0.955 771 R CB -0.859 28.514 30.300 -1.545 0.000 0.851 771 R HN 0.511 8.152 8.270 -0.735 0.188 0.432 772 E N -0.812 119.056 120.200 -0.553 0.000 2.219 772 E HA -0.306 3.762 4.350 -0.471 0.000 0.198 772 E C 1.933 178.251 176.600 -0.471 0.000 0.998 772 E CA 2.750 58.874 56.400 -0.460 0.000 0.818 772 E CB -0.526 28.969 29.700 -0.342 0.000 0.741 772 E HN -0.444 7.590 8.360 -0.543 0.000 0.477 773 R N -3.203 116.940 120.500 -0.594 0.000 2.115 773 R HA -0.208 3.823 4.340 -0.515 0.000 0.226 773 R C 1.232 177.062 176.300 -0.783 0.000 1.100 773 R CA 2.258 57.910 56.100 -0.746 0.000 0.980 773 R CB 0.072 29.747 30.300 -1.041 0.000 0.875 773 R HN -0.605 7.149 8.270 -0.604 0.154 0.445 774 F N -4.700 115.080 119.950 -0.283 0.000 2.704 774 F HA 0.174 4.598 4.527 -0.170 0.000 0.304 774 F C 1.281 176.822 175.800 -0.432 0.000 1.094 774 F CA -0.017 57.838 58.000 -0.241 0.000 1.275 774 F CB 0.133 39.048 39.000 -0.142 0.000 1.073 774 F HN -0.436 7.369 8.300 -0.634 0.115 0.586 775 V N 1.370 120.876 119.914 -0.680 0.000 2.568 775 V HA -0.432 2.236 4.120 -2.420 0.000 0.253 775 V C 0.379 176.242 176.094 -0.386 0.000 1.072 775 V CA 3.504 65.157 62.300 -1.078 0.000 1.084 775 V CB -0.524 30.806 31.823 -0.822 0.000 0.676 775 V HN 0.378 7.957 8.190 -0.610 0.245 0.469 776 K N -3.672 116.594 120.400 -0.223 0.000 2.426 776 K HA -0.092 4.187 4.320 -0.067 0.000 0.193 776 K C -0.255 176.343 176.600 -0.003 0.000 1.028 776 K CA 0.140 56.373 56.287 -0.090 0.000 1.047 776 K CB 0.289 32.730 32.500 -0.099 0.000 0.821 776 K HN -0.169 7.886 8.250 -0.261 0.038 0.513 777 E N 0.057 120.281 120.200 0.041 0.000 2.319 777 E HA 0.265 4.660 4.350 0.076 0.000 0.268 777 E C -1.046 175.657 176.600 0.172 0.000 1.050 777 E CA -2.734 53.732 56.400 0.111 0.000 0.878 777 E CB -0.480 29.311 29.700 0.153 0.000 1.066 777 E HN -0.358 7.793 8.360 0.001 0.209 0.406 778 P HA -0.204 4.301 4.420 0.143 0.000 0.217 778 P C 0.620 178.024 177.300 0.174 0.000 1.151 778 P CA 2.554 65.737 63.100 0.140 0.000 0.828 778 P CB 0.147 31.902 31.700 0.092 0.000 0.788 779 A N -1.386 121.534 122.820 0.168 0.000 1.908 779 A HA -0.238 4.292 4.320 0.146 -0.123 0.218 779 A C 1.791 179.564 177.584 0.315 0.000 1.181 779 A CA 2.714 54.859 52.037 0.180 0.000 0.627 779 A CB -0.793 18.268 19.000 0.100 0.000 0.818 779 A HN 0.037 8.270 8.150 0.138 0.000 0.445 780 F N -1.246 118.838 119.950 0.224 0.000 2.149 780 F HA -0.256 4.678 4.527 0.678 0.000 0.294 780 F C 1.862 177.823 175.800 0.268 0.000 1.095 780 F CA 1.980 60.215 58.000 0.392 0.000 1.276 780 F CB 0.238 39.465 39.000 0.378 0.000 1.023 780 F HN -0.214 8.335 8.300 0.430 0.009 0.480 781 E N -1.586 118.946 120.200 0.554 0.000 2.267 781 E HA -0.386 4.224 4.350 0.432 0.000 0.197 781 E C 1.104 177.782 176.600 0.130 0.000 0.998 781 E CA 2.645 59.252 56.400 0.346 0.000 0.830 781 E CB -0.633 29.228 29.700 0.269 0.000 0.751 781 E HN -0.572 8.121 8.360 0.555 0.000 0.491 782 D N -3.266 117.200 120.400 0.110 0.000 2.178 782 D HA -0.138 4.532 4.640 0.050 0.000 0.202 782 D C 0.584 176.873 176.300 -0.019 0.000 0.974 782 D CA 2.102 56.132 54.000 0.051 0.000 0.841 782 D CB 0.414 41.255 40.800 0.069 0.000 0.953 782 D HN -0.518 7.806 8.370 0.171 0.149 0.478 783 I N 1.027 121.542 120.570 -0.093 0.000 2.389 783 I HA -0.053 4.030 4.170 -0.145 0.000 0.295 783 I C 0.479 176.486 176.117 -0.184 0.000 1.117 783 I CA -0.481 60.703 61.300 -0.193 0.000 1.317 783 I CB -1.941 35.838 38.000 -0.368 0.000 1.431 783 I HN -0.396 7.638 8.210 -0.080 0.129 0.521 784 T N 4.693 119.184 114.554 -0.105 0.000 2.770 784 T HA -0.252 4.072 4.350 -0.044 0.000 0.263 784 T C 0.519 175.175 174.700 -0.074 0.000 1.039 784 T CA 2.064 64.126 62.100 -0.065 0.000 1.142 784 T CB 0.440 69.286 68.868 -0.036 0.000 0.868 784 T HN -0.323 7.864 8.240 -0.088 0.000 0.435 785 L N 1.745 122.911 121.223 -0.095 0.000 2.433 785 L HA -0.010 4.298 4.340 -0.053 0.000 0.275 785 L C 0.298 177.100 176.870 -0.113 0.000 1.128 785 L CA 0.019 54.807 54.840 -0.087 0.000 0.875 785 L CB 0.147 42.151 42.059 -0.092 0.000 1.171 785 L HN -0.459 7.708 8.230 -0.105 0.000 0.463 786 E N 4.262 124.434 120.200 -0.048 0.000 2.110 786 E HA -0.472 3.879 4.350 0.002 0.000 0.193 786 E C 1.664 178.234 176.600 -0.050 0.000 0.988 786 E CA 3.474 59.878 56.400 0.006 0.000 0.804 786 E CB -0.219 29.541 29.700 0.099 0.000 0.745 786 E HN 0.606 8.954 8.360 -0.020 0.000 0.458 787 S N -1.301 114.360 115.700 -0.065 0.000 2.399 787 S HA -0.288 4.135 4.470 -0.079 0.000 0.231 787 S C 1.858 176.342 174.600 -0.193 0.000 1.022 787 S CA 3.335 61.476 58.200 -0.099 0.000 0.983 787 S CB -1.001 62.159 63.200 -0.066 0.000 0.803 787 S HN 0.054 8.327 8.310 -0.045 0.010 0.480 788 E N 1.537 121.606 120.200 -0.218 0.000 2.085 788 E HA -0.296 3.912 4.350 -0.237 0.000 0.194 788 E C 2.509 178.823 176.600 -0.476 0.000 0.994 788 E CA 3.322 59.549 56.400 -0.289 0.000 0.801 788 E CB -0.385 29.157 29.700 -0.264 0.000 0.743 788 E HN -0.564 7.570 8.360 -0.177 0.119 0.453 789 R N -1.764 118.377 120.500 -0.598 0.000 2.090 789 R HA -0.203 3.306 4.340 -1.385 0.000 0.228 789 R C 2.366 177.990 176.300 -1.127 0.000 1.110 789 R CA 2.826 58.322 56.100 -1.007 0.000 0.973 789 R CB -0.105 29.762 30.300 -0.722 0.000 0.869 789 R HN -0.687 7.232 8.270 -0.439 0.087 0.440 790 K N 0.104 119.982 120.400 -0.869 0.000 2.025 790 K HA -0.296 3.171 4.320 -1.423 0.000 0.207 790 K C 2.154 178.541 176.600 -0.354 0.000 1.049 790 K CA 3.329 59.143 56.287 -0.788 0.000 0.933 790 K CB -0.101 32.185 32.500 -0.358 0.000 0.714 790 K HN -0.309 7.517 8.250 -0.564 0.086 0.438 791 R N -1.112 119.223 120.500 -0.275 0.000 2.081 791 R HA -0.242 4.029 4.340 -0.115 0.000 0.235 791 R C 2.413 178.620 176.300 -0.157 0.000 1.131 791 R CA 2.801 58.800 56.100 -0.170 0.000 0.960 791 R CB -0.324 29.884 30.300 -0.152 0.000 0.856 791 R HN -0.000 8.090 8.270 -0.300 0.000 0.436 792 I N -1.638 118.797 120.570 -0.226 0.000 2.226 792 I HA -0.461 3.659 4.170 -0.083 0.000 0.245 792 I C 1.993 178.126 176.117 0.026 0.000 1.100 792 I CA 3.941 65.162 61.300 -0.131 0.000 1.374 792 I CB -0.176 37.671 38.000 -0.256 0.000 1.057 792 I HN -0.366 7.642 8.210 -0.337 0.000 0.413 793 F N 0.472 120.319 119.950 -0.171 0.000 2.102 793 F HA -0.493 4.102 4.527 0.113 0.000 0.298 793 F C 1.191 177.048 175.800 0.095 0.000 1.105 793 F CA 3.640 61.635 58.000 -0.009 0.000 1.239 793 F CB -0.036 38.882 39.000 -0.137 0.000 0.991 793 F HN -0.400 7.811 8.300 -0.149 0.000 0.474 794 K N -1.527 118.740 120.400 -0.221 0.000 2.063 794 K HA -0.462 3.576 4.320 -0.470 0.000 0.208 794 K C 2.277 178.795 176.600 -0.136 0.000 1.048 794 K CA 3.571 59.705 56.287 -0.255 0.000 0.928 794 K CB -0.669 31.783 32.500 -0.080 0.000 0.713 794 K HN -0.471 7.756 8.250 -0.038 0.000 0.442 795 D N -0.556 119.804 120.400 -0.067 0.000 2.117 795 D HA -0.255 4.338 4.640 -0.078 0.000 0.197 795 D C 1.850 178.170 176.300 0.032 0.000 0.987 795 D CA 3.577 57.551 54.000 -0.042 0.000 0.829 795 D CB -0.102 40.663 40.800 -0.058 0.000 0.961 795 D HN -0.523 7.806 8.370 -0.067 0.000 0.460 796 F N 0.587 120.490 119.950 -0.079 0.000 2.171 796 F HA -0.330 4.199 4.527 0.003 0.000 0.300 796 F C 1.462 177.233 175.800 -0.048 0.000 1.090 796 F CA 3.149 61.130 58.000 -0.031 0.000 1.293 796 F CB 0.201 39.216 39.000 0.025 0.000 1.013 796 F HN -0.406 7.927 8.300 0.179 0.074 0.486 797 M N -1.344 118.350 119.600 0.156 0.000 2.132 797 M HA -0.573 4.034 4.480 0.212 0.000 0.263 797 M C 1.692 178.026 176.300 0.056 0.000 1.065 797 M CA 4.525 59.863 55.300 0.064 0.000 1.122 797 M CB -0.385 32.102 32.600 -0.188 0.000 1.365 797 M HN -0.271 7.914 8.290 -0.011 0.099 0.411 798 H N 0.873 119.918 119.070 -0.041 0.000 2.321 798 H HA -0.388 4.208 4.556 0.067 0.000 0.300 798 H C 2.187 177.539 175.328 0.040 0.000 1.087 798 H CA 4.061 60.119 56.048 0.017 0.000 1.319 798 H CB 0.353 30.100 29.762 -0.024 0.000 1.379 798 H HN -0.390 7.883 8.280 0.121 0.078 0.501 799 V N -0.767 119.257 119.914 0.184 0.000 2.515 799 V HA -0.365 3.856 4.120 0.169 0.000 0.250 799 V C 1.716 177.771 176.094 -0.065 0.000 1.058 799 V CA 3.158 65.490 62.300 0.053 0.000 1.064 799 V CB -1.077 30.681 31.823 -0.109 0.000 0.675 799 V HN -0.357 7.908 8.190 0.126 0.000 0.461 800 L N 0.379 121.516 121.223 -0.145 0.000 2.017 800 L HA -0.412 3.831 4.340 -0.161 0.000 0.208 800 L C 1.462 178.310 176.870 -0.037 0.000 1.073 800 L CA 3.920 58.692 54.840 -0.113 0.000 0.745 800 L CB -0.266 41.776 42.059 -0.029 0.000 0.894 800 L HN -0.234 7.798 8.230 -0.158 0.103 0.432 801 E N -1.518 118.661 120.200 -0.034 0.000 2.072 801 E HA -0.418 3.898 4.350 -0.056 0.000 0.191 801 E C 2.423 178.945 176.600 -0.131 0.000 0.985 801 E CA 3.091 59.442 56.400 -0.082 0.000 0.801 801 E CB -0.752 28.873 29.700 -0.126 0.000 0.750 801 E HN -0.246 8.099 8.360 -0.024 0.000 0.452 802 H N -1.108 117.862 119.070 -0.167 0.000 2.428 802 H HA -0.185 4.289 4.556 -0.137 0.000 0.296 802 H C 1.622 176.905 175.328 -0.076 0.000 1.062 802 H CA 3.625 59.590 56.048 -0.140 0.000 1.350 802 H CB 0.378 30.043 29.762 -0.162 0.000 1.403 802 H HN -0.571 7.740 8.280 0.051 0.000 0.533 803 E N -2.202 118.023 120.200 0.043 0.000 2.107 803 E HA -0.143 4.222 4.350 0.025 0.000 0.191 803 E C 1.221 177.825 176.600 0.008 0.000 0.982 803 E CA 1.674 58.081 56.400 0.011 0.000 0.809 803 E CB 0.026 29.708 29.700 -0.030 0.000 0.756 803 E HN 0.134 8.306 8.360 0.032 0.207 0.459 804 C N -0.787 118.511 119.300 -0.003 0.000 2.455 804 C HA -0.175 4.292 4.460 0.011 0.000 0.281 804 C C 0.258 175.259 174.990 0.018 0.000 1.237 804 C CA 1.413 60.433 59.018 0.005 0.000 1.726 804 C CB 0.455 28.195 27.740 -0.001 0.000 2.068 804 C HN -0.243 7.978 8.230 -0.014 0.000 0.466 805 Q N -0.425 119.377 119.800 0.004 0.000 2.288 805 Q HA -0.050 4.347 4.340 0.096 0.000 0.254 805 Q C -0.907 175.143 176.000 0.083 0.000 0.932 805 Q CA -0.233 55.601 55.803 0.051 0.000 0.902 805 Q CB 1.168 29.900 28.738 -0.009 0.000 1.203 805 Q HN -0.744 7.505 8.270 -0.034 0.000 0.415 806 H N 0.801 119.851 119.070 -0.032 0.000 3.046 806 H HA -0.069 4.480 4.556 -0.011 0.000 0.303 806 H C -0.658 174.659 175.328 -0.018 0.000 1.002 806 H CA 0.280 56.316 56.048 -0.019 0.000 1.460 806 H CB 0.459 30.212 29.762 -0.014 0.000 1.493 806 H HN 0.212 8.763 8.280 0.451 0.000 0.559 807 S N 4.170 119.819 115.700 -0.084 0.000 3.019 807 S HA 0.065 4.390 4.470 -0.241 0.000 0.258 807 S C 0.055 174.629 174.600 -0.044 0.000 1.082 807 S CA 0.288 58.420 58.200 -0.114 0.000 0.836 807 S CB 1.241 64.436 63.200 -0.008 0.000 0.834 807 S HN 0.420 8.737 8.310 0.013 0.000 0.457 808 G N 2.489 111.292 108.800 0.005 0.000 3.764 808 G HA2 0.297 4.258 3.960 0.002 0.000 0.333 808 G HA3 0.297 4.265 3.960 0.014 0.000 0.333 808 G C -2.042 172.871 174.900 0.022 0.000 1.551 808 G CA -1.044 44.062 45.100 0.011 0.000 0.995 808 G HN -0.035 8.268 8.290 0.020 0.000 0.485 809 P HA 0.054 4.499 4.420 0.041 0.000 0.239 809 P C -0.609 176.705 177.300 0.022 0.000 1.184 809 P CA 0.387 63.508 63.100 0.037 0.000 0.760 809 P CB 0.942 32.673 31.700 0.051 0.000 0.884 810 S N -2.161 113.548 115.700 0.015 0.000 2.691 810 S HA 0.045 4.521 4.470 0.010 0.000 0.241 810 S C 0.713 175.317 174.600 0.006 0.000 1.077 810 S CA 0.348 58.554 58.200 0.009 0.000 0.900 810 S CB 0.654 63.857 63.200 0.006 0.000 0.805 810 S HN -0.455 7.752 8.310 0.014 0.112 0.529 811 S N 2.342 118.044 115.700 0.005 0.000 2.553 811 S HA -0.092 4.377 4.470 -0.002 0.000 0.271 811 S C 0.449 175.049 174.600 0.001 0.000 1.362 811 S CA 0.283 58.483 58.200 0.000 0.000 1.010 811 S CB 0.532 63.731 63.200 -0.001 0.000 0.865 811 S HN -0.450 7.863 8.310 0.006 0.000 0.543 812 G N 0.000 108.798 108.800 -0.003 0.000 0.000 812 G HA2 0.000 nan 3.960 nan 0.000 0.000 812 G HA3 0.000 3.957 3.960 -0.006 0.000 0.000 812 G CA 0.000 45.098 45.100 -0.003 0.000 0.000 812 G HN 0.000 8.286 8.290 -0.006 0.000 0.000