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_A DATA FIRST_RESID 770 DATA SEQUENCE LEEMRDERLS KIISMFQAHI RGYLIRKAYK KLQDQRIGLS VIQRNIRKWL DATA SEQUENCE VLRNWQWWKL YAKVKPLL 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 770 L HA 0.000 nan 4.340 nan 0.000 0.249 770 L C 0.000 176.870 176.870 0.001 0.000 1.165 770 L CA 0.000 54.840 54.840 0.001 0.000 0.813 770 L CB 0.000 42.059 42.059 0.001 0.000 0.961 771 E N 0.409 120.609 120.200 0.001 0.000 2.285 771 E HA -0.134 4.218 4.350 0.002 0.000 0.194 771 E C 1.662 178.263 176.600 0.001 0.000 0.997 771 E CA 1.096 57.496 56.400 0.000 0.000 0.845 771 E CB 0.384 30.084 29.700 0.000 0.000 0.782 771 E HN 0.524 nan 8.360 nan 0.000 0.491 772 E N 0.187 120.388 120.200 0.001 0.000 2.051 772 E HA -0.198 4.153 4.350 0.002 0.000 0.192 772 E C 2.042 178.643 176.600 0.003 0.000 0.991 772 E CA 1.310 57.712 56.400 0.002 0.000 0.799 772 E CB 0.035 29.736 29.700 0.002 0.000 0.748 772 E HN 0.318 nan 8.360 nan 0.000 0.449 773 M N 0.038 119.640 119.600 0.003 0.000 2.117 773 M HA -0.179 4.302 4.480 0.002 0.000 0.262 773 M C 2.542 178.843 176.300 0.003 0.000 1.065 773 M CA 1.431 56.733 55.300 0.003 0.000 1.114 773 M CB -0.330 32.271 32.600 0.003 0.000 1.361 773 M HN 0.064 nan 8.290 nan 0.000 0.408 774 R N 0.876 121.377 120.500 0.002 0.000 2.080 774 R HA -0.195 4.147 4.340 0.002 0.000 0.236 774 R C 1.489 177.790 176.300 0.002 0.000 1.137 774 R CA 2.364 58.465 56.100 0.001 0.000 0.943 774 R CB -0.275 30.024 30.300 -0.000 0.000 0.846 774 R HN 0.263 nan 8.270 nan 0.000 0.431 775 D N 0.305 120.707 120.400 0.002 0.000 2.123 775 D HA -0.159 4.483 4.640 0.002 0.000 0.196 775 D C 1.839 178.142 176.300 0.006 0.000 0.992 775 D CA 1.551 55.553 54.000 0.003 0.000 0.833 775 D CB -0.229 40.573 40.800 0.003 0.000 0.954 775 D HN 0.459 nan 8.370 nan 0.000 0.455 776 E N -0.007 120.197 120.200 0.006 0.000 2.110 776 E HA -0.174 4.177 4.350 0.002 0.000 0.193 776 E C 2.119 178.725 176.600 0.010 0.000 0.988 776 E CA 0.798 57.203 56.400 0.008 0.000 0.804 776 E CB -0.005 29.699 29.700 0.007 0.000 0.745 776 E HN 0.184 nan 8.360 nan 0.000 0.458 777 R N 0.814 121.320 120.500 0.009 0.000 2.115 777 R HA -0.103 4.238 4.340 0.002 0.000 0.226 777 R C 2.250 178.558 176.300 0.012 0.000 1.100 777 R CA 0.727 56.833 56.100 0.011 0.000 0.980 777 R CB -0.206 30.099 30.300 0.008 0.000 0.875 777 R HN 0.148 nan 8.270 nan 0.000 0.445 778 L N 0.489 121.717 121.223 0.008 0.000 2.093 778 L HA -0.020 4.322 4.340 0.002 0.000 0.208 778 L C 2.116 178.995 176.870 0.015 0.000 1.085 778 L CA 1.848 56.692 54.840 0.007 0.000 0.755 778 L CB -0.686 41.374 42.059 0.001 0.000 0.904 778 L HN 0.206 nan 8.230 nan 0.000 0.435 779 S N -0.777 114.933 115.700 0.017 0.000 2.383 779 S HA -0.201 4.271 4.470 0.002 0.000 0.227 779 S C 2.041 176.660 174.600 0.031 0.000 1.026 779 S CA 1.443 59.657 58.200 0.023 0.000 0.981 779 S CB -0.194 63.017 63.200 0.018 0.000 0.818 779 S HN 0.519 nan 8.310 nan 0.000 0.472 780 K N 0.796 121.213 120.400 0.028 0.000 2.057 780 K HA 0.010 4.332 4.320 0.002 0.000 0.206 780 K C 1.939 178.569 176.600 0.050 0.000 1.050 780 K CA 1.305 57.612 56.287 0.034 0.000 0.935 780 K CB -0.241 32.275 32.500 0.026 0.000 0.715 780 K HN 0.337 nan 8.250 nan 0.000 0.439 781 I N 1.023 121.622 120.570 0.047 0.000 2.208 781 I HA -0.302 3.869 4.170 0.002 0.000 0.245 781 I C 2.263 178.440 176.117 0.099 0.000 1.097 781 I CA 1.256 62.593 61.300 0.062 0.000 1.363 781 I CB -0.240 37.779 38.000 0.032 0.000 1.051 781 I HN 0.214 nan 8.210 nan 0.000 0.413 782 I N 0.131 120.750 120.570 0.081 0.000 2.226 782 I HA -0.291 3.881 4.170 0.002 0.000 0.245 782 I C 2.587 178.795 176.117 0.151 0.000 1.100 782 I CA 1.361 62.731 61.300 0.116 0.000 1.374 782 I CB -0.260 37.784 38.000 0.073 0.000 1.057 782 I HN 0.156 nan 8.210 nan 0.000 0.413 783 S N 0.278 116.037 115.700 0.098 0.000 2.402 783 S HA -0.102 4.370 4.470 0.002 0.000 0.229 783 S C 1.984 176.635 174.600 0.085 0.000 1.021 783 S CA 1.214 59.460 58.200 0.076 0.000 0.974 783 S CB -0.137 63.091 63.200 0.047 0.000 0.800 783 S HN 0.354 nan 8.310 nan 0.000 0.484 784 M N -0.255 119.410 119.600 0.109 0.000 2.175 784 M HA -0.041 4.440 4.480 0.002 0.000 0.264 784 M C 1.926 178.349 176.300 0.206 0.000 1.063 784 M CA 1.282 56.653 55.300 0.119 0.000 1.119 784 M CB -0.433 32.240 32.600 0.122 0.000 1.377 784 M HN 0.297 nan 8.290 nan 0.000 0.415 785 F N 1.748 121.754 119.950 0.094 0.000 2.134 785 F HA -0.234 4.295 4.527 0.003 0.000 0.299 785 F C 2.336 178.195 175.800 0.098 0.000 1.097 785 F CA 1.791 59.858 58.000 0.112 0.000 1.264 785 F CB -0.437 38.595 39.000 0.053 0.000 1.001 785 F HN 0.151 nan 8.300 nan 0.000 0.479 786 Q N -0.183 119.650 119.800 0.055 0.000 2.170 786 Q HA -0.168 4.174 4.340 0.002 0.000 0.203 786 Q C 2.422 178.383 176.000 -0.066 0.000 0.976 786 Q CA 1.470 57.244 55.803 -0.048 0.000 0.858 786 Q CB -0.491 28.261 28.738 0.023 0.000 0.907 786 Q HN 0.516 nan 8.270 nan 0.000 0.433 787 A N 0.323 123.126 122.820 -0.027 0.000 1.873 787 A HA -0.230 4.091 4.320 0.002 0.000 0.215 787 A C 1.562 179.093 177.584 -0.088 0.000 1.186 787 A CA 1.655 53.659 52.037 -0.055 0.000 0.616 787 A CB -0.800 18.164 19.000 -0.059 0.000 0.823 787 A HN 0.390 nan 8.150 nan 0.000 0.442 788 H N -0.453 118.555 119.070 -0.103 0.000 2.353 788 H HA -0.115 4.442 4.556 0.002 0.000 0.298 788 H C 1.927 177.161 175.328 -0.157 0.000 1.103 788 H CA 2.103 58.078 56.048 -0.123 0.000 1.293 788 H CB -0.151 29.519 29.762 -0.154 0.000 1.372 788 H HN 0.480 nan 8.280 nan 0.000 0.501 789 I N 0.009 120.478 120.570 -0.169 0.000 2.179 789 I HA -0.279 3.893 4.170 0.002 0.000 0.242 789 I C 2.441 178.536 176.117 -0.037 0.000 1.088 789 I CA 1.231 62.423 61.300 -0.180 0.000 1.357 789 I CB -0.244 37.579 38.000 -0.295 0.000 1.051 789 I HN 0.223 nan 8.210 nan 0.000 0.409 790 R N 0.674 121.150 120.500 -0.040 0.000 2.083 790 R HA -0.154 4.188 4.340 0.002 0.000 0.237 790 R C 2.425 178.737 176.300 0.020 0.000 1.137 790 R CA 1.589 57.685 56.100 -0.008 0.000 0.951 790 R CB -0.916 29.372 30.300 -0.020 0.000 0.851 790 R HN 0.489 nan 8.270 nan 0.000 0.434 791 G N 0.500 109.303 108.800 0.006 0.000 2.553 791 G HA2 -0.375 3.586 3.960 0.002 0.000 0.218 791 G HA3 -0.375 3.586 3.960 0.002 0.000 0.218 791 G C 1.219 176.160 174.900 0.068 0.000 1.195 791 G CA 1.197 46.303 45.100 0.010 0.000 0.779 791 G HN 0.353 nan 8.290 nan 0.000 0.577 792 Y N 0.714 121.001 120.300 -0.022 0.000 2.081 792 Y HA -0.173 4.378 4.550 0.002 0.000 0.280 792 Y C 2.689 178.583 175.900 -0.010 0.000 1.163 792 Y CA 1.567 59.661 58.100 -0.011 0.000 1.135 792 Y CB -0.489 37.958 38.460 -0.023 0.000 0.970 792 Y HN 0.100 nan 8.280 nan 0.000 0.498 793 L N -0.119 121.280 121.223 0.293 0.000 2.012 793 L HA -0.278 4.063 4.340 0.002 0.000 0.210 793 L C 2.403 179.338 176.870 0.108 0.000 1.073 793 L CA 1.508 56.464 54.840 0.194 0.000 0.748 793 L CB -1.405 40.714 42.059 0.099 0.000 0.891 793 L HN 0.304 nan 8.230 nan 0.000 0.431 794 I N -0.779 119.834 120.570 0.070 0.000 2.202 794 I HA -0.235 3.937 4.170 0.002 0.000 0.242 794 I C 2.612 178.761 176.117 0.053 0.000 1.091 794 I CA 1.173 62.505 61.300 0.054 0.000 1.368 794 I CB -1.079 36.942 38.000 0.034 0.000 1.058 794 I HN 0.315 nan 8.210 nan 0.000 0.410 795 R N 0.652 121.153 120.500 0.002 0.000 2.120 795 R HA -0.199 4.143 4.340 0.002 0.000 0.234 795 R C 2.175 178.467 176.300 -0.014 0.000 1.123 795 R CA 1.161 57.238 56.100 -0.039 0.000 0.975 795 R CB -0.190 30.039 30.300 -0.117 0.000 0.866 795 R HN 0.172 nan 8.270 nan 0.000 0.446 796 K N 0.739 121.117 120.400 -0.038 0.000 2.155 796 K HA -0.019 4.303 4.320 0.002 0.000 0.203 796 K C 1.547 178.172 176.600 0.042 0.000 1.052 796 K CA 1.456 57.727 56.287 -0.025 0.000 0.948 796 K CB 0.027 32.532 32.500 0.009 0.000 0.728 796 K HN 0.119 nan 8.250 nan 0.000 0.448 797 A N -0.743 122.117 122.820 0.068 0.000 2.218 797 A HA 0.024 4.345 4.320 0.002 0.000 0.209 797 A C 1.749 179.378 177.584 0.075 0.000 1.168 797 A CA 0.245 52.320 52.037 0.062 0.000 0.804 797 A CB -0.696 18.337 19.000 0.056 0.000 0.834 797 A HN 0.471 nan 8.150 nan 0.000 0.482 798 Y N 1.313 121.601 120.300 -0.020 0.000 2.145 798 Y HA -0.254 4.298 4.550 0.002 0.000 0.286 798 Y C 2.277 178.167 175.900 -0.017 0.000 1.145 798 Y CA 2.418 60.506 58.100 -0.020 0.000 1.148 798 Y CB -0.148 38.296 38.460 -0.027 0.000 0.981 798 Y HN 0.281 nan 8.280 nan 0.000 0.507 799 K N 1.050 121.430 120.400 -0.033 0.000 2.057 799 K HA -0.212 4.110 4.320 0.002 0.000 0.207 799 K C 2.210 178.733 176.600 -0.129 0.000 1.049 799 K CA 2.030 58.256 56.287 -0.103 0.000 0.931 799 K CB -0.468 32.031 32.500 -0.002 0.000 0.714 799 K HN 0.308 nan 8.250 nan 0.000 0.440 800 K N -0.234 120.119 120.400 -0.078 0.000 2.097 800 K HA -0.128 4.193 4.320 0.002 0.000 0.206 800 K C 1.945 178.486 176.600 -0.097 0.000 1.049 800 K CA 1.213 57.461 56.287 -0.065 0.000 0.933 800 K CB -0.154 32.327 32.500 -0.030 0.000 0.717 800 K HN 0.136 nan 8.250 nan 0.000 0.442 801 L N 1.805 122.946 121.223 -0.137 0.000 2.056 801 L HA -0.175 4.167 4.340 0.002 0.000 0.207 801 L C 2.257 179.007 176.870 -0.200 0.000 1.078 801 L CA 1.676 56.425 54.840 -0.151 0.000 0.749 801 L CB -0.454 41.510 42.059 -0.159 0.000 0.901 801 L HN 0.248 nan 8.230 nan 0.000 0.433 802 Q N -0.934 118.675 119.800 -0.318 0.000 2.084 802 Q HA -0.214 4.128 4.340 0.002 0.000 0.202 802 Q C 1.782 177.694 176.000 -0.147 0.000 0.978 802 Q CA 1.647 57.290 55.803 -0.266 0.000 0.844 802 Q CB -0.233 28.303 28.738 -0.336 0.000 0.898 802 Q HN 0.511 nan 8.270 nan 0.000 0.426 803 D N 0.724 121.050 120.400 -0.124 0.000 2.117 803 D HA -0.144 4.497 4.640 0.002 0.000 0.197 803 D C 1.814 178.076 176.300 -0.062 0.000 0.987 803 D CA 1.141 55.096 54.000 -0.076 0.000 0.829 803 D CB -0.082 40.682 40.800 -0.059 0.000 0.961 803 D HN 0.267 nan 8.370 nan 0.000 0.460 804 Q N -0.115 119.646 119.800 -0.066 0.000 2.230 804 Q HA -0.049 4.292 4.340 0.002 0.000 0.202 804 Q C 2.169 178.142 176.000 -0.046 0.000 0.963 804 Q CA 0.444 56.218 55.803 -0.048 0.000 0.866 804 Q CB 0.175 28.887 28.738 -0.044 0.000 0.931 804 Q HN 0.176 nan 8.270 nan 0.000 0.452 805 R N 0.953 121.418 120.500 -0.059 0.000 2.073 805 R HA -0.162 4.179 4.340 0.002 0.000 0.234 805 R C 2.003 178.280 176.300 -0.038 0.000 1.134 805 R CA 1.355 57.425 56.100 -0.049 0.000 0.952 805 R CB -0.289 29.975 30.300 -0.061 0.000 0.850 805 R HN 0.237 nan 8.270 nan 0.000 0.433 806 I N 0.567 121.112 120.570 -0.041 0.000 2.163 806 I HA -0.212 3.960 4.170 0.002 0.000 0.243 806 I C 2.556 178.659 176.117 -0.025 0.000 1.085 806 I CA 1.620 62.901 61.300 -0.031 0.000 1.347 806 I CB -0.682 37.300 38.000 -0.031 0.000 1.044 806 I HN 0.440 nan 8.210 nan 0.000 0.408 807 G N 0.890 109.674 108.800 -0.027 0.000 2.476 807 G HA2 -0.294 3.668 3.960 0.002 0.000 0.218 807 G HA3 -0.294 3.668 3.960 0.002 0.000 0.218 807 G C 1.641 176.529 174.900 -0.019 0.000 1.164 807 G CA 0.968 46.055 45.100 -0.022 0.000 0.768 807 G HN 0.290 nan 8.290 nan 0.000 0.560 808 L N 0.985 122.196 121.223 -0.020 0.000 2.093 808 L HA 0.076 4.417 4.340 0.002 0.000 0.208 808 L C 2.924 179.786 176.870 -0.013 0.000 1.085 808 L CA 2.184 57.015 54.840 -0.015 0.000 0.755 808 L CB -0.581 41.468 42.059 -0.016 0.000 0.904 808 L HN 0.173 nan 8.230 nan 0.000 0.435 809 S N -0.863 114.828 115.700 -0.015 0.000 2.365 809 S HA -0.206 4.266 4.470 0.002 0.000 0.225 809 S C 1.984 176.578 174.600 -0.010 0.000 1.039 809 S CA 1.602 59.795 58.200 -0.012 0.000 1.033 809 S CB -0.635 62.556 63.200 -0.015 0.000 0.887 809 S HN 0.354 nan 8.310 nan 0.000 0.447 810 V N 1.978 121.886 119.914 -0.011 0.000 2.287 810 V HA -0.206 3.915 4.120 0.002 0.000 0.248 810 V C 2.075 178.165 176.094 -0.007 0.000 1.053 810 V CA 1.731 64.026 62.300 -0.008 0.000 1.027 810 V CB -0.676 31.142 31.823 -0.009 0.000 0.646 810 V HN 0.437 nan 8.190 nan 0.000 0.447 811 I N -0.581 119.983 120.570 -0.009 0.000 2.179 811 I HA -0.293 3.879 4.170 0.002 0.000 0.242 811 I C 2.677 178.794 176.117 0.001 0.000 1.088 811 I CA 1.629 62.923 61.300 -0.010 0.000 1.357 811 I CB -0.373 37.620 38.000 -0.013 0.000 1.051 811 I HN 0.355 nan 8.210 nan 0.000 0.409 812 Q N 0.097 119.898 119.800 0.003 0.000 2.079 812 Q HA -0.224 4.118 4.340 0.002 0.000 0.200 812 Q C 2.331 178.340 176.000 0.015 0.000 0.974 812 Q CA 1.384 57.194 55.803 0.011 0.000 0.840 812 Q CB -0.223 28.517 28.738 0.005 0.000 0.898 812 Q HN 0.423 nan 8.270 nan 0.000 0.430 813 R N 0.744 121.247 120.500 0.005 0.000 2.066 813 R HA -0.094 4.247 4.340 0.002 0.000 0.232 813 R C 1.776 178.081 176.300 0.009 0.000 1.131 813 R CA 1.325 57.426 56.100 0.001 0.000 0.955 813 R CB -0.071 30.225 30.300 -0.006 0.000 0.851 813 R HN 0.242 nan 8.270 nan 0.000 0.432 814 N N 0.730 119.437 118.700 0.012 0.000 2.166 814 N HA -0.147 4.595 4.740 0.002 0.000 0.186 814 N C 1.958 177.508 175.510 0.066 0.000 1.019 814 N CA 1.615 54.677 53.050 0.020 0.000 0.856 814 N CB -0.089 38.400 38.487 0.003 0.000 0.993 814 N HN 0.307 nan 8.380 nan 0.000 0.426 815 I N 1.208 121.823 120.570 0.075 0.000 2.179 815 I HA -0.236 3.935 4.170 0.002 0.000 0.242 815 I C 2.511 178.767 176.117 0.232 0.000 1.088 815 I CA 1.040 62.450 61.300 0.183 0.000 1.357 815 I CB -0.146 37.937 38.000 0.139 0.000 1.051 815 I HN 0.047 nan 8.210 nan 0.000 0.409 816 R N 0.638 121.199 120.500 0.102 0.000 2.073 816 R HA -0.151 4.191 4.340 0.002 0.000 0.234 816 R C 2.375 178.675 176.300 0.001 0.000 1.134 816 R CA 1.142 57.267 56.100 0.041 0.000 0.952 816 R CB -0.171 30.131 30.300 0.005 0.000 0.850 816 R HN 0.188 nan 8.270 nan 0.000 0.433 817 K N -0.087 120.311 120.400 -0.002 0.000 2.032 817 K HA -0.219 4.102 4.320 0.002 0.000 0.209 817 K C 1.677 178.226 176.600 -0.085 0.000 1.048 817 K CA 1.327 57.576 56.287 -0.063 0.000 0.927 817 K CB -0.566 31.894 32.500 -0.067 0.000 0.712 817 K HN 0.341 nan 8.250 nan 0.000 0.441 818 W N 2.081 123.261 121.300 -0.200 0.000 2.335 818 W HA -0.167 4.494 4.660 0.003 0.000 0.311 818 W C 1.681 178.108 176.519 -0.152 0.000 1.213 818 W CA 1.330 58.541 57.345 -0.223 0.000 1.274 818 W CB -0.503 28.884 29.460 -0.122 0.000 1.148 818 W HN -0.037 nan 8.180 nan 0.000 0.498 819 L N 0.081 121.100 121.223 -0.340 0.000 2.187 819 L HA -0.231 4.110 4.340 0.002 0.000 0.213 819 L C 2.156 178.790 176.870 -0.392 0.000 1.100 819 L CA 1.056 55.565 54.840 -0.552 0.000 0.765 819 L CB -0.979 40.925 42.059 -0.258 0.000 0.904 819 L HN -0.047 nan 8.230 nan 0.000 0.437 820 V N 0.163 119.909 119.914 -0.280 0.000 2.500 820 V HA -0.149 3.972 4.120 0.002 0.000 0.243 820 V C 2.012 177.982 176.094 -0.208 0.000 1.039 820 V CA 1.282 63.447 62.300 -0.226 0.000 1.053 820 V CB 0.147 31.848 31.823 -0.203 0.000 0.695 820 V HN 0.458 nan 8.190 nan 0.000 0.463 821 L N 0.781 121.851 121.223 -0.256 0.000 2.567 821 L HA 0.113 4.455 4.340 0.002 0.000 0.225 821 L C 2.444 179.279 176.870 -0.058 0.000 1.119 821 L CA 0.932 55.688 54.840 -0.139 0.000 0.871 821 L CB -0.670 41.225 42.059 -0.272 0.000 1.036 821 L HN 0.346 nan 8.230 nan 0.000 0.459 822 R N -0.138 120.240 120.500 -0.204 0.000 2.152 822 R HA -0.057 4.285 4.340 0.002 0.000 0.232 822 R C 0.714 177.135 176.300 0.201 0.000 1.117 822 R CA 1.466 57.578 56.100 0.019 0.000 0.981 822 R CB -0.556 29.523 30.300 -0.369 0.000 0.870 822 R HN 0.393 nan 8.270 nan 0.000 0.451 823 N N -0.525 118.251 118.700 0.126 0.000 2.203 823 N HA -0.011 4.730 4.740 0.002 0.000 0.207 823 N C -1.099 174.571 175.510 0.267 0.000 1.130 823 N CA -0.026 53.116 53.050 0.153 0.000 0.861 823 N CB 0.247 38.769 38.487 0.058 0.000 1.005 823 N HN 0.219 nan 8.380 nan 0.000 0.507 824 W N 2.675 124.057 121.300 0.137 0.000 2.331 824 W HA 0.221 4.882 4.660 0.002 0.000 0.306 824 W C 1.492 178.143 176.519 0.220 0.000 1.162 824 W CA -0.612 56.834 57.345 0.169 0.000 1.232 824 W CB 0.953 30.526 29.460 0.187 0.000 1.235 824 W HN -0.017 nan 8.180 nan 0.000 0.479 825 Q N 4.490 124.273 119.800 -0.028 0.000 2.084 825 Q HA -0.185 4.156 4.340 0.002 0.000 0.202 825 Q C 1.807 177.563 176.000 -0.406 0.000 0.978 825 Q CA 2.291 57.970 55.803 -0.208 0.000 0.844 825 Q CB -0.646 27.944 28.738 -0.246 0.000 0.898 825 Q HN 0.739 nan 8.270 nan 0.000 0.426 826 W N -0.248 120.560 121.300 -0.820 0.000 2.321 826 W HA -0.237 4.424 4.660 0.002 0.000 0.306 826 W C 2.224 178.411 176.519 -0.552 0.000 1.217 826 W CA 1.274 58.089 57.345 -0.884 0.000 1.257 826 W CB -0.601 27.904 29.460 -1.593 0.000 1.145 826 W HN 0.415 nan 8.180 nan 0.000 0.509 827 W N 1.542 122.606 121.300 -0.394 0.000 2.381 827 W HA -0.200 4.461 4.660 0.002 0.000 0.301 827 W C 1.587 178.167 176.519 0.102 0.000 1.205 827 W CA 1.451 58.813 57.345 0.029 0.000 1.285 827 W CB -0.503 29.113 29.460 0.261 0.000 1.133 827 W HN -0.120 nan 8.180 nan 0.000 0.521 828 K N 0.482 120.760 120.400 -0.204 0.000 2.063 828 K HA -0.247 4.074 4.320 0.002 0.000 0.208 828 K C 2.018 178.430 176.600 -0.313 0.000 1.048 828 K CA 1.891 57.981 56.287 -0.328 0.000 0.928 828 K CB -0.802 31.641 32.500 -0.095 0.000 0.713 828 K HN 0.071 nan 8.250 nan 0.000 0.442 829 L N 0.262 121.353 121.223 -0.218 0.000 1.970 829 L HA -0.225 4.117 4.340 0.002 0.000 0.212 829 L C 2.075 178.859 176.870 -0.143 0.000 1.071 829 L CA 1.778 56.518 54.840 -0.165 0.000 0.751 829 L CB -0.883 41.093 42.059 -0.138 0.000 0.889 829 L HN 0.209 nan 8.230 nan 0.000 0.432 830 Y N 0.236 120.413 120.300 -0.206 0.000 2.102 830 Y HA -0.345 4.206 4.550 0.002 0.000 0.280 830 Y C 2.352 178.051 175.900 -0.334 0.000 1.178 830 Y CA 2.433 60.431 58.100 -0.169 0.000 1.146 830 Y CB -0.497 37.951 38.460 -0.021 0.000 0.968 830 Y HN 0.321 nan 8.280 nan 0.000 0.504 831 A N -0.424 122.064 122.820 -0.553 0.000 2.066 831 A HA -0.108 4.214 4.320 0.002 0.000 0.218 831 A C 2.128 179.506 177.584 -0.343 0.000 1.157 831 A CA 1.409 53.078 52.037 -0.612 0.000 0.670 831 A CB -0.398 17.961 19.000 -1.069 0.000 0.804 831 A HN 0.518 nan 8.150 nan 0.000 0.453 832 K N -0.480 119.743 120.400 -0.296 0.000 2.116 832 K HA 0.014 4.335 4.320 0.002 0.000 0.203 832 K C 1.764 178.256 176.600 -0.181 0.000 1.052 832 K CA 1.129 57.299 56.287 -0.194 0.000 0.952 832 K CB -0.213 32.191 32.500 -0.160 0.000 0.729 832 K HN 0.287 nan 8.250 nan 0.000 0.446 833 V N 2.139 121.922 119.914 -0.218 0.000 2.490 833 V HA -0.251 3.871 4.120 0.002 0.000 0.250 833 V C 2.300 178.250 176.094 -0.241 0.000 1.061 833 V CA 1.588 63.758 62.300 -0.216 0.000 1.064 833 V CB -0.420 31.259 31.823 -0.239 0.000 0.670 833 V HN 0.307 nan 8.190 nan 0.000 0.461 834 K N 0.176 120.392 120.400 -0.308 0.000 2.044 834 K HA -0.198 4.123 4.320 0.002 0.000 0.210 834 K C -0.069 176.451 176.600 -0.134 0.000 1.049 834 K CA 2.066 58.199 56.287 -0.256 0.000 0.927 834 K CB -1.055 31.318 32.500 -0.212 0.000 0.713 834 K HN 0.428 nan 8.250 nan 0.000 0.443 835 P HA -0.124 nan 4.420 nan 0.000 0.220 835 P C 0.679 177.941 177.300 -0.063 0.000 1.148 835 P CA 1.097 64.157 63.100 -0.067 0.000 0.803 835 P CB 0.027 31.691 31.700 -0.060 0.000 0.782 836 L N -2.164 119.011 121.223 -0.079 0.000 2.610 836 L HA 0.078 4.420 4.340 0.002 0.000 0.232 836 L C 0.509 177.342 176.870 -0.061 0.000 1.149 836 L CA 0.132 54.934 54.840 -0.065 0.000 0.872 836 L CB -0.506 41.512 42.059 -0.069 0.000 0.992 836 L HN -0.040 nan 8.230 nan 0.000 0.447 837 L N 0.000 121.180 121.223 -0.071 0.000 0.000 837 L HA 0.000 4.341 4.340 0.002 0.000 0.000 837 L CA 0.000 54.803 54.840 -0.062 0.000 0.000 837 L CB 0.000 42.035 42.059 -0.040 0.000 0.000 837 L HN 0.000 nan 8.230 nan 0.000 0.000