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 3pn7_1_D DATA FIRST_RESID 769 DATA SEQUENCE NLEEMRDERL SKIISMFQAH IRGYLIRKAY KKLQDQRIGL SVIQRNIRKW DATA SEQUENCE LVLRNWQWWK LYAKVKPLL 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 769 N HA 0.000 nan 4.740 nan 0.000 0.000 769 N C 0.000 175.510 175.510 0.000 0.000 0.000 769 N CA 0.000 53.050 53.050 0.001 0.000 0.000 769 N CB 0.000 38.487 38.487 0.001 0.000 0.000 770 L N 1.094 122.317 121.223 0.000 0.000 2.425 770 L HA 0.268 4.608 4.340 -0.000 0.000 0.215 770 L C 1.938 178.808 176.870 -0.000 0.000 1.065 770 L CA 1.053 55.893 54.840 -0.000 0.000 0.842 770 L CB -0.576 41.482 42.059 -0.001 0.000 1.033 770 L HN 0.762 nan 8.230 nan 0.000 0.474 771 E N 0.337 120.537 120.200 -0.000 0.000 2.028 771 E HA -0.265 4.085 4.350 -0.000 0.000 0.190 771 E C 1.780 178.381 176.600 0.000 0.000 0.984 771 E CA 1.165 57.565 56.400 -0.001 0.000 0.800 771 E CB 0.248 29.948 29.700 -0.001 0.000 0.758 771 E HN 0.364 nan 8.360 nan 0.000 0.448 772 E N -0.015 120.185 120.200 0.001 0.000 2.086 772 E HA -0.266 4.084 4.350 -0.000 0.000 0.205 772 E C 2.118 178.719 176.600 0.002 0.000 1.027 772 E CA 2.286 58.687 56.400 0.002 0.000 0.830 772 E CB -0.029 29.672 29.700 0.002 0.000 0.751 772 E HN 0.241 nan 8.360 nan 0.000 0.456 773 M N 0.106 119.707 119.600 0.002 0.000 2.065 773 M HA -0.175 4.305 4.480 -0.000 0.000 0.259 773 M C 2.288 178.589 176.300 0.002 0.000 1.069 773 M CA 1.725 57.026 55.300 0.002 0.000 1.110 773 M CB -1.002 31.599 32.600 0.001 0.000 1.328 773 M HN 0.152 nan 8.290 nan 0.000 0.405 774 R N 0.329 120.829 120.500 0.000 0.000 2.097 774 R HA -0.198 4.142 4.340 -0.000 0.000 0.236 774 R C 1.828 178.128 176.300 0.000 0.000 1.135 774 R CA 1.806 57.906 56.100 -0.001 0.000 0.934 774 R CB -0.758 29.540 30.300 -0.002 0.000 0.846 774 R HN 0.385 nan 8.270 nan 0.000 0.431 775 D N 0.232 120.633 120.400 0.001 0.000 2.133 775 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 775 D C 1.778 178.081 176.300 0.005 0.000 0.997 775 D CA 1.201 55.202 54.000 0.003 0.000 0.840 775 D CB -0.253 40.549 40.800 0.003 0.000 0.947 775 D HN 0.384 nan 8.370 nan 0.000 0.452 776 E N 0.538 120.741 120.200 0.005 0.000 2.031 776 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 776 E C 2.213 178.819 176.600 0.009 0.000 0.994 776 E CA 0.913 57.318 56.400 0.007 0.000 0.800 776 E CB 0.093 29.797 29.700 0.006 0.000 0.752 776 E HN 0.091 nan 8.360 nan 0.000 0.447 777 R N 0.230 120.735 120.500 0.008 0.000 2.073 777 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 777 R C 2.572 178.878 176.300 0.011 0.000 1.134 777 R CA 1.488 57.593 56.100 0.009 0.000 0.952 777 R CB -0.479 29.825 30.300 0.006 0.000 0.850 777 R HN 0.286 nan 8.270 nan 0.000 0.433 778 L N 0.734 121.960 121.223 0.006 0.000 2.081 778 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 778 L C 2.365 179.243 176.870 0.015 0.000 1.080 778 L CA 2.212 57.055 54.840 0.005 0.000 0.754 778 L CB -0.624 41.434 42.059 -0.001 0.000 0.893 778 L HN 0.263 nan 8.230 nan 0.000 0.433 779 S N -0.918 114.792 115.700 0.017 0.000 2.371 779 S HA -0.234 4.236 4.470 -0.000 0.000 0.224 779 S C 2.137 176.756 174.600 0.032 0.000 1.029 779 S CA 1.440 59.654 58.200 0.023 0.000 0.978 779 S CB -0.246 62.965 63.200 0.018 0.000 0.833 779 S HN 0.569 nan 8.310 nan 0.000 0.466 780 K N 0.999 121.416 120.400 0.028 0.000 2.026 780 K HA -0.004 4.316 4.320 -0.000 0.000 0.208 780 K C 1.975 178.605 176.600 0.050 0.000 1.048 780 K CA 1.856 58.164 56.287 0.034 0.000 0.929 780 K CB -0.488 32.028 32.500 0.027 0.000 0.713 780 K HN 0.460 nan 8.250 nan 0.000 0.439 781 I N 0.991 121.589 120.570 0.047 0.000 2.163 781 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 781 I C 2.065 178.242 176.117 0.100 0.000 1.085 781 I CA 0.903 62.241 61.300 0.062 0.000 1.347 781 I CB -0.385 37.634 38.000 0.031 0.000 1.044 781 I HN 0.217 nan 8.210 nan 0.000 0.408 782 I N 0.635 121.254 120.570 0.082 0.000 2.208 782 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 782 I C 2.682 178.893 176.117 0.157 0.000 1.097 782 I CA 1.569 62.943 61.300 0.124 0.000 1.363 782 I CB -1.418 36.629 38.000 0.078 0.000 1.051 782 I HN 0.195 nan 8.210 nan 0.000 0.413 783 S N 0.595 116.356 115.700 0.102 0.000 2.368 783 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 783 S C 2.039 176.693 174.600 0.090 0.000 1.029 783 S CA 1.200 59.448 58.200 0.080 0.000 0.988 783 S CB -0.240 62.990 63.200 0.050 0.000 0.838 783 S HN 0.396 nan 8.310 nan 0.000 0.462 784 M N 0.043 119.711 119.600 0.113 0.000 2.117 784 M HA -0.097 4.383 4.480 -0.000 0.000 0.262 784 M C 2.002 178.437 176.300 0.225 0.000 1.065 784 M CA 1.508 56.887 55.300 0.132 0.000 1.114 784 M CB -0.470 32.214 32.600 0.139 0.000 1.361 784 M HN 0.302 nan 8.290 nan 0.000 0.408 785 F N 1.281 121.294 119.950 0.105 0.000 2.234 785 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 785 F C 2.286 178.146 175.800 0.100 0.000 1.087 785 F CA 1.655 59.723 58.000 0.114 0.000 1.340 785 F CB -0.254 38.773 39.000 0.045 0.000 1.031 785 F HN 0.139 nan 8.300 nan 0.000 0.500 786 Q N -0.279 119.554 119.800 0.056 0.000 2.123 786 Q HA -0.070 4.270 4.340 -0.000 0.000 0.199 786 Q C 2.473 178.433 176.000 -0.066 0.000 0.966 786 Q CA 1.251 57.026 55.803 -0.046 0.000 0.845 786 Q CB -0.430 28.324 28.738 0.026 0.000 0.907 786 Q HN 0.475 nan 8.270 nan 0.000 0.439 787 A N 0.337 123.141 122.820 -0.026 0.000 1.908 787 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 787 A C 1.542 179.068 177.584 -0.096 0.000 1.181 787 A CA 1.907 53.910 52.037 -0.057 0.000 0.627 787 A CB -0.782 18.182 19.000 -0.060 0.000 0.818 787 A HN 0.410 nan 8.150 nan 0.000 0.445 788 H N -0.773 118.223 119.070 -0.124 0.000 2.357 788 H HA 0.008 4.564 4.556 0.000 0.000 0.301 788 H C 1.947 177.178 175.328 -0.162 0.000 1.082 788 H CA 1.829 57.795 56.048 -0.136 0.000 1.342 788 H CB -0.118 29.539 29.762 -0.176 0.000 1.389 788 H HN 0.470 nan 8.280 nan 0.000 0.511 789 I N 0.149 120.609 120.570 -0.184 0.000 2.226 789 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 789 I C 2.330 178.427 176.117 -0.033 0.000 1.100 789 I CA 1.272 62.459 61.300 -0.190 0.000 1.374 789 I CB -0.207 37.615 38.000 -0.297 0.000 1.057 789 I HN 0.221 nan 8.210 nan 0.000 0.413 790 R N 0.475 120.953 120.500 -0.037 0.000 2.096 790 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 790 R C 2.390 178.704 176.300 0.023 0.000 1.127 790 R CA 1.457 57.555 56.100 -0.003 0.000 0.968 790 R CB -0.634 29.655 30.300 -0.019 0.000 0.861 790 R HN 0.462 nan 8.270 nan 0.000 0.440 791 G N -0.268 108.538 108.800 0.011 0.000 2.422 791 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 791 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 791 G C 1.157 176.087 174.900 0.050 0.000 1.140 791 G CA 0.315 45.417 45.100 0.003 0.000 0.775 791 G HN 0.291 nan 8.290 nan 0.000 0.545 792 Y N 1.252 121.532 120.300 -0.035 0.000 2.070 792 Y HA -0.104 4.446 4.550 -0.000 0.000 0.280 792 Y C 2.628 178.519 175.900 -0.016 0.000 1.148 792 Y CA 1.557 59.644 58.100 -0.022 0.000 1.125 792 Y CB -0.422 38.019 38.460 -0.032 0.000 0.975 792 Y HN 0.107 nan 8.280 nan 0.000 0.492 793 L N -0.728 120.682 121.223 0.311 0.000 2.017 793 L HA -0.270 4.070 4.340 -0.000 0.000 0.208 793 L C 2.380 179.311 176.870 0.102 0.000 1.073 793 L CA 1.004 55.969 54.840 0.209 0.000 0.745 793 L CB -0.731 41.399 42.059 0.119 0.000 0.894 793 L HN 0.259 nan 8.230 nan 0.000 0.432 794 I N 0.085 120.695 120.570 0.067 0.000 2.163 794 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 794 I C 2.737 178.883 176.117 0.048 0.000 1.085 794 I CA 1.641 62.971 61.300 0.051 0.000 1.347 794 I CB -1.161 36.857 38.000 0.029 0.000 1.044 794 I HN 0.281 nan 8.210 nan 0.000 0.408 795 R N 0.360 120.857 120.500 -0.006 0.000 2.096 795 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 795 R C 2.228 178.515 176.300 -0.023 0.000 1.127 795 R CA 1.082 57.153 56.100 -0.049 0.000 0.968 795 R CB -0.292 29.933 30.300 -0.125 0.000 0.861 795 R HN 0.132 nan 8.270 nan 0.000 0.440 796 K N 1.205 121.569 120.400 -0.059 0.000 2.063 796 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 796 K C 1.579 178.199 176.600 0.034 0.000 1.048 796 K CA 1.900 58.163 56.287 -0.041 0.000 0.928 796 K CB -0.288 32.211 32.500 -0.001 0.000 0.713 796 K HN 0.175 nan 8.250 nan 0.000 0.442 797 A N -1.054 121.803 122.820 0.063 0.000 2.251 797 A HA 0.021 4.341 4.320 -0.000 0.000 0.209 797 A C 1.803 179.432 177.584 0.075 0.000 1.187 797 A CA 0.295 52.368 52.037 0.060 0.000 0.823 797 A CB -0.682 18.349 19.000 0.052 0.000 0.846 797 A HN 0.464 nan 8.150 nan 0.000 0.486 798 Y N 1.075 121.361 120.300 -0.024 0.000 2.181 798 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 798 Y C 2.244 178.132 175.900 -0.020 0.000 1.146 798 Y CA 2.328 60.414 58.100 -0.023 0.000 1.164 798 Y CB -0.095 38.347 38.460 -0.030 0.000 0.982 798 Y HN 0.260 nan 8.280 nan 0.000 0.515 799 K N 1.173 121.576 120.400 0.006 0.000 2.032 799 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 799 K C 2.202 178.730 176.600 -0.119 0.000 1.048 799 K CA 2.047 58.287 56.287 -0.078 0.000 0.927 799 K CB -0.474 32.030 32.500 0.007 0.000 0.712 799 K HN 0.306 nan 8.250 nan 0.000 0.441 800 K N 0.073 120.432 120.400 -0.069 0.000 2.152 800 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 800 K C 2.086 178.629 176.600 -0.096 0.000 1.048 800 K CA 1.330 57.579 56.287 -0.063 0.000 0.933 800 K CB -0.134 32.348 32.500 -0.030 0.000 0.721 800 K HN 0.212 nan 8.250 nan 0.000 0.447 801 L N 0.699 121.839 121.223 -0.139 0.000 2.056 801 L HA -0.208 4.132 4.340 -0.000 0.000 0.207 801 L C 2.577 179.326 176.870 -0.201 0.000 1.078 801 L CA 1.303 56.049 54.840 -0.157 0.000 0.749 801 L CB -0.211 41.742 42.059 -0.177 0.000 0.901 801 L HN 0.337 nan 8.230 nan 0.000 0.433 802 Q N -0.420 119.196 119.800 -0.306 0.000 2.084 802 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 802 Q C 1.727 177.640 176.000 -0.146 0.000 0.978 802 Q CA 1.736 57.381 55.803 -0.263 0.000 0.844 802 Q CB -0.048 28.501 28.738 -0.314 0.000 0.898 802 Q HN 0.482 nan 8.270 nan 0.000 0.426 803 D N 0.255 120.584 120.400 -0.119 0.000 2.144 803 D HA -0.126 4.513 4.640 -0.000 0.000 0.200 803 D C 1.779 178.040 176.300 -0.064 0.000 0.978 803 D CA 0.999 54.953 54.000 -0.076 0.000 0.833 803 D CB -0.056 40.708 40.800 -0.059 0.000 0.961 803 D HN 0.258 nan 8.370 nan 0.000 0.470 804 Q N 0.004 119.762 119.800 -0.069 0.000 2.167 804 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 804 Q C 2.193 178.162 176.000 -0.051 0.000 0.970 804 Q CA 0.610 56.381 55.803 -0.053 0.000 0.855 804 Q CB 0.111 28.820 28.738 -0.048 0.000 0.911 804 Q HN 0.156 nan 8.270 nan 0.000 0.438 805 R N 0.987 121.448 120.500 -0.065 0.000 2.081 805 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 805 R C 1.964 178.237 176.300 -0.046 0.000 1.131 805 R CA 1.330 57.396 56.100 -0.056 0.000 0.960 805 R CB -0.270 29.988 30.300 -0.071 0.000 0.856 805 R HN 0.267 nan 8.270 nan 0.000 0.436 806 I N 0.304 120.844 120.570 -0.050 0.000 2.179 806 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 806 I C 2.587 178.684 176.117 -0.034 0.000 1.088 806 I CA 1.451 62.727 61.300 -0.040 0.000 1.357 806 I CB -0.725 37.251 38.000 -0.040 0.000 1.051 806 I HN 0.364 nan 8.210 nan 0.000 0.409 807 G N 1.202 109.981 108.800 -0.035 0.000 2.491 807 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 807 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 807 G C 1.655 176.539 174.900 -0.027 0.000 1.180 807 G CA 0.933 46.015 45.100 -0.030 0.000 0.774 807 G HN 0.273 nan 8.290 nan 0.000 0.562 808 L N 0.868 122.075 121.223 -0.027 0.000 2.093 808 L HA 0.075 4.415 4.340 -0.000 0.000 0.208 808 L C 2.870 179.728 176.870 -0.020 0.000 1.085 808 L CA 2.208 57.035 54.840 -0.022 0.000 0.755 808 L CB -0.646 41.400 42.059 -0.022 0.000 0.904 808 L HN 0.166 nan 8.230 nan 0.000 0.435 809 S N -1.226 114.460 115.700 -0.023 0.000 2.370 809 S HA -0.162 4.308 4.470 -0.000 0.000 0.226 809 S C 1.939 176.527 174.600 -0.021 0.000 1.033 809 S CA 1.422 59.609 58.200 -0.022 0.000 1.011 809 S CB -0.319 62.866 63.200 -0.025 0.000 0.852 809 S HN 0.354 nan 8.310 nan 0.000 0.457 810 V N 1.679 121.580 119.914 -0.022 0.000 2.295 810 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 810 V C 2.011 178.093 176.094 -0.019 0.000 1.049 810 V CA 1.578 63.865 62.300 -0.022 0.000 1.024 810 V CB -0.559 31.250 31.823 -0.023 0.000 0.648 810 V HN 0.435 nan 8.190 nan 0.000 0.447 811 I N -0.440 120.119 120.570 -0.019 0.000 2.142 811 I HA -0.307 3.863 4.170 -0.000 0.000 0.240 811 I C 2.694 178.809 176.117 -0.003 0.000 1.078 811 I CA 1.705 62.995 61.300 -0.016 0.000 1.343 811 I CB -0.415 37.574 38.000 -0.018 0.000 1.046 811 I HN 0.338 nan 8.210 nan 0.000 0.405 812 Q N 0.045 119.844 119.800 -0.002 0.000 2.084 812 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 812 Q C 2.342 178.347 176.000 0.008 0.000 0.978 812 Q CA 1.494 57.301 55.803 0.007 0.000 0.844 812 Q CB -0.246 28.492 28.738 -0.001 0.000 0.898 812 Q HN 0.394 nan 8.270 nan 0.000 0.426 813 R N 0.748 121.245 120.500 -0.005 0.000 2.070 813 R HA -0.124 4.216 4.340 -0.000 0.000 0.233 813 R C 1.896 178.194 176.300 -0.004 0.000 1.137 813 R CA 1.581 57.673 56.100 -0.013 0.000 0.945 813 R CB -0.037 30.250 30.300 -0.022 0.000 0.845 813 R HN 0.283 nan 8.270 nan 0.000 0.430 814 N N 0.344 119.045 118.700 0.002 0.000 2.188 814 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 814 N C 1.934 177.490 175.510 0.076 0.000 1.018 814 N CA 1.359 54.417 53.050 0.014 0.000 0.858 814 N CB -0.031 38.451 38.487 -0.008 0.000 0.989 814 N HN 0.306 nan 8.380 nan 0.000 0.426 815 I N 1.186 121.811 120.570 0.092 0.000 2.286 815 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 815 I C 2.429 178.701 176.117 0.259 0.000 1.115 815 I CA 0.992 62.429 61.300 0.228 0.000 1.392 815 I CB -0.104 38.000 38.000 0.172 0.000 1.065 815 I HN 0.058 nan 8.210 nan 0.000 0.418 816 R N 0.553 121.114 120.500 0.101 0.000 2.092 816 R HA -0.187 4.153 4.340 -0.000 0.000 0.231 816 R C 2.285 178.573 176.300 -0.021 0.000 1.119 816 R CA 1.216 57.329 56.100 0.022 0.000 0.970 816 R CB -0.140 30.152 30.300 -0.014 0.000 0.864 816 R HN 0.135 nan 8.270 nan 0.000 0.440 817 K N 0.078 120.473 120.400 -0.008 0.000 2.002 817 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 817 K C 1.703 178.258 176.600 -0.075 0.000 1.048 817 K CA 1.677 57.917 56.287 -0.078 0.000 0.930 817 K CB -0.393 32.062 32.500 -0.074 0.000 0.714 817 K HN 0.228 nan 8.250 nan 0.000 0.438 818 W N 1.184 122.388 121.300 -0.159 0.000 2.318 818 W HA -0.209 4.451 4.660 -0.000 0.000 0.313 818 W C 1.188 177.634 176.519 -0.122 0.000 1.221 818 W CA 1.687 58.946 57.345 -0.144 0.000 1.266 818 W CB -0.407 29.009 29.460 -0.074 0.000 1.150 818 W HN 0.074 nan 8.180 nan 0.000 0.496 819 L N 0.050 121.000 121.223 -0.456 0.000 2.141 819 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 819 L C 2.289 178.944 176.870 -0.359 0.000 1.094 819 L CA 0.993 55.457 54.840 -0.627 0.000 0.763 819 L CB -1.071 40.728 42.059 -0.434 0.000 0.908 819 L HN -0.058 nan 8.230 nan 0.000 0.437 820 V N -0.524 119.235 119.914 -0.257 0.000 2.346 820 V HA -0.212 3.908 4.120 -0.000 0.000 0.244 820 V C 2.335 178.313 176.094 -0.193 0.000 1.037 820 V CA 1.075 63.251 62.300 -0.206 0.000 1.029 820 V CB -0.149 31.549 31.823 -0.209 0.000 0.663 820 V HN 0.203 nan 8.190 nan 0.000 0.454 821 L N 0.796 121.837 121.223 -0.304 0.000 2.017 821 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 821 L C 2.664 179.436 176.870 -0.162 0.000 1.073 821 L CA 2.111 56.716 54.840 -0.392 0.000 0.745 821 L CB -1.262 40.154 42.059 -1.071 0.000 0.894 821 L HN 0.431 nan 8.230 nan 0.000 0.432 822 R N -0.179 120.213 120.500 -0.180 0.000 2.261 822 R HA -0.178 4.162 4.340 -0.000 0.000 0.236 822 R C 0.722 177.049 176.300 0.045 0.000 1.141 822 R CA 1.994 58.088 56.100 -0.009 0.000 1.001 822 R CB -0.707 29.508 30.300 -0.141 0.000 0.866 822 R HN 0.421 nan 8.270 nan 0.000 0.468 823 N N -1.077 117.640 118.700 0.029 0.000 2.187 823 N HA 0.044 4.784 4.740 -0.000 0.000 0.212 823 N C -1.241 174.387 175.510 0.196 0.000 1.152 823 N CA -0.309 52.784 53.050 0.071 0.000 0.872 823 N CB 0.255 38.743 38.487 0.001 0.000 1.025 823 N HN 0.194 nan 8.380 nan 0.000 0.514 824 W N 2.244 123.564 121.300 0.033 0.000 2.338 824 W HA 0.287 4.947 4.660 0.000 0.000 0.307 824 W C 1.037 177.650 176.519 0.158 0.000 1.167 824 W CA -0.622 56.782 57.345 0.099 0.000 1.208 824 W CB 0.809 30.345 29.460 0.126 0.000 1.228 824 W HN 0.015 nan 8.180 nan 0.000 0.499 825 Q N 3.097 122.822 119.800 -0.125 0.000 2.084 825 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 825 Q C 1.948 177.676 176.000 -0.454 0.000 0.978 825 Q CA 1.985 57.614 55.803 -0.291 0.000 0.844 825 Q CB -0.530 27.994 28.738 -0.357 0.000 0.898 825 Q HN 0.821 nan 8.270 nan 0.000 0.426 826 W N -0.344 120.473 121.300 -0.805 0.000 2.342 826 W HA -0.204 4.456 4.660 -0.000 0.000 0.297 826 W C 2.232 178.518 176.519 -0.389 0.000 1.213 826 W CA 0.376 57.270 57.345 -0.751 0.000 1.251 826 W CB -0.443 28.223 29.460 -1.324 0.000 1.136 826 W HN 0.326 nan 8.180 nan 0.000 0.526 827 W N 1.251 122.402 121.300 -0.248 0.000 2.409 827 W HA -0.158 4.502 4.660 0.000 0.000 0.299 827 W C 1.797 178.376 176.519 0.100 0.000 1.203 827 W CA 1.370 58.769 57.345 0.089 0.000 1.298 827 W CB -0.315 29.331 29.460 0.311 0.000 1.127 827 W HN -0.118 nan 8.180 nan 0.000 0.528 828 K N 0.202 120.739 120.400 0.230 0.000 2.002 828 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 828 K C 1.985 178.592 176.600 0.012 0.000 1.048 828 K CA 1.765 58.115 56.287 0.106 0.000 0.930 828 K CB -0.914 31.629 32.500 0.071 0.000 0.714 828 K HN -0.001 nan 8.250 nan 0.000 0.438 829 L N 0.266 121.468 121.223 -0.034 0.000 1.971 829 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 829 L C 2.033 178.898 176.870 -0.008 0.000 1.072 829 L CA 1.817 56.626 54.840 -0.051 0.000 0.758 829 L CB -0.854 41.142 42.059 -0.104 0.000 0.889 829 L HN 0.258 nan 8.230 nan 0.000 0.433 830 Y N -0.045 120.202 120.300 -0.088 0.000 2.181 830 Y HA -0.360 4.190 4.550 0.000 0.000 0.284 830 Y C 2.330 178.119 175.900 -0.185 0.000 1.179 830 Y CA 2.171 60.188 58.100 -0.138 0.000 1.179 830 Y CB -0.340 37.989 38.460 -0.219 0.000 0.973 830 Y HN 0.359 nan 8.280 nan 0.000 0.519 831 A N -0.190 122.626 122.820 -0.008 0.000 1.930 831 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 831 A C 2.139 179.692 177.584 -0.052 0.000 1.175 831 A CA 1.731 53.742 52.037 -0.044 0.000 0.627 831 A CB -0.418 18.558 19.000 -0.040 0.000 0.815 831 A HN 0.504 nan 8.150 nan 0.000 0.443 832 K N -0.529 119.838 120.400 -0.055 0.000 2.155 832 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 832 K C 1.680 178.224 176.600 -0.094 0.000 1.052 832 K CA 1.113 57.365 56.287 -0.059 0.000 0.948 832 K CB -0.108 32.361 32.500 -0.051 0.000 0.728 832 K HN 0.301 nan 8.250 nan 0.000 0.448 833 V N 1.591 121.416 119.914 -0.148 0.000 2.591 833 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 833 V C 2.201 178.154 176.094 -0.234 0.000 1.053 833 V CA 1.284 63.465 62.300 -0.199 0.000 1.068 833 V CB -0.261 31.403 31.823 -0.265 0.000 0.689 833 V HN 0.260 nan 8.190 nan 0.000 0.462 834 K N 0.383 120.622 120.400 -0.269 0.000 2.074 834 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 834 K C -0.266 176.263 176.600 -0.117 0.000 1.048 834 K CA 1.877 58.031 56.287 -0.221 0.000 0.926 834 K CB -0.941 31.485 32.500 -0.123 0.000 0.713 834 K HN 0.419 nan 8.250 nan 0.000 0.444 835 P HA -0.098 nan 4.420 nan 0.000 0.223 835 P C 0.583 177.850 177.300 -0.055 0.000 1.151 835 P CA 1.027 64.096 63.100 -0.053 0.000 0.787 835 P CB 0.078 31.754 31.700 -0.039 0.000 0.788 836 L N -2.307 118.872 121.223 -0.073 0.000 2.591 836 L HA 0.124 4.464 4.340 -0.000 0.000 0.228 836 L C 1.133 177.963 176.870 -0.067 0.000 1.133 836 L CA -0.124 54.678 54.840 -0.064 0.000 0.880 836 L CB -0.507 41.511 42.059 -0.068 0.000 1.033 836 L HN -0.033 nan 8.230 nan 0.000 0.450 837 L N 0.000 121.177 121.223 -0.077 0.000 2.949 837 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 837 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 837 L CB 0.000 42.005 42.059 -0.090 0.000 0.961 837 L HN 0.000 nan 8.230 nan 0.000 0.502