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 3jvt_1_A DATA FIRST_RESID 775 DATA SEQUENCE DERLSKIISM FQAHIRGYLI RKAYKKLQDQ RIGLSVIQRN IRKWLVLRNW DATA SEQUENCE QWWKLYSKVK PLL 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 775 D HA 0.000 nan 4.640 nan 0.000 0.175 775 D C 0.000 176.304 176.300 0.006 0.000 2.045 775 D CA 0.000 54.002 54.000 0.003 0.000 0.868 775 D CB 0.000 40.802 40.800 0.003 0.000 0.688 776 E N 1.627 121.831 120.200 0.006 0.000 2.204 776 E HA -0.147 4.186 4.350 -0.029 0.000 0.194 776 E C 1.852 178.458 176.600 0.011 0.000 0.989 776 E CA 0.984 57.389 56.400 0.009 0.000 0.824 776 E CB 0.063 29.767 29.700 0.007 0.000 0.756 776 E HN 0.248 nan 8.360 nan 0.000 0.477 777 R N 0.003 120.508 120.500 0.009 0.000 2.062 777 R HA -0.110 4.213 4.340 -0.029 0.000 0.229 777 R C 2.620 178.927 176.300 0.013 0.000 1.128 777 R CA 1.088 57.194 56.100 0.011 0.000 0.960 777 R CB -0.384 29.920 30.300 0.007 0.000 0.855 777 R HN 0.193 nan 8.270 nan 0.000 0.432 778 L N 0.870 122.098 121.223 0.008 0.000 2.012 778 L HA -0.173 4.150 4.340 -0.029 0.000 0.210 778 L C 2.393 179.273 176.870 0.016 0.000 1.073 778 L CA 2.197 57.041 54.840 0.007 0.000 0.748 778 L CB -0.933 41.126 42.059 0.001 0.000 0.891 778 L HN 0.203 nan 8.230 nan 0.000 0.431 779 S N -0.928 114.782 115.700 0.017 0.000 2.359 779 S HA -0.299 4.154 4.470 -0.029 0.000 0.224 779 S C 2.222 176.842 174.600 0.032 0.000 1.035 779 S CA 1.918 60.132 58.200 0.023 0.000 1.018 779 S CB -0.345 62.865 63.200 0.018 0.000 0.876 779 S HN 0.531 nan 8.310 nan 0.000 0.448 780 K N 0.272 120.689 120.400 0.029 0.000 2.057 780 K HA -0.031 4.272 4.320 -0.029 0.000 0.207 780 K C 2.088 178.719 176.600 0.052 0.000 1.049 780 K CA 1.612 57.920 56.287 0.035 0.000 0.931 780 K CB -0.312 32.204 32.500 0.027 0.000 0.714 780 K HN 0.462 nan 8.250 nan 0.000 0.440 781 I N 1.077 121.676 120.570 0.049 0.000 2.163 781 I HA -0.313 3.840 4.170 -0.029 0.000 0.243 781 I C 2.297 178.477 176.117 0.104 0.000 1.085 781 I CA 1.253 62.593 61.300 0.066 0.000 1.347 781 I CB -0.234 37.787 38.000 0.036 0.000 1.044 781 I HN 0.199 nan 8.210 nan 0.000 0.408 782 I N 0.196 120.817 120.570 0.085 0.000 2.208 782 I HA -0.304 3.849 4.170 -0.029 0.000 0.245 782 I C 2.581 178.793 176.117 0.159 0.000 1.097 782 I CA 1.447 62.821 61.300 0.124 0.000 1.363 782 I CB -0.291 37.756 38.000 0.077 0.000 1.051 782 I HN 0.182 nan 8.210 nan 0.000 0.413 783 S N 0.336 116.096 115.700 0.101 0.000 2.399 783 S HA -0.126 4.326 4.470 -0.029 0.000 0.231 783 S C 1.972 176.624 174.600 0.086 0.000 1.022 783 S CA 1.267 59.514 58.200 0.078 0.000 0.983 783 S CB -0.182 63.047 63.200 0.048 0.000 0.803 783 S HN 0.373 nan 8.310 nan 0.000 0.480 784 M N -0.207 119.461 119.600 0.112 0.000 2.229 784 M HA -0.026 4.437 4.480 -0.029 0.000 0.264 784 M C 1.912 178.331 176.300 0.198 0.000 1.063 784 M CA 1.213 56.585 55.300 0.121 0.000 1.114 784 M CB -0.355 32.322 32.600 0.127 0.000 1.387 784 M HN 0.320 nan 8.290 nan 0.000 0.420 785 F N 1.480 121.484 119.950 0.089 0.000 2.186 785 F HA -0.179 4.333 4.527 -0.026 0.000 0.299 785 F C 2.268 178.126 175.800 0.095 0.000 1.090 785 F CA 1.640 59.700 58.000 0.100 0.000 1.307 785 F CB -0.311 38.712 39.000 0.038 0.000 1.019 785 F HN 0.117 nan 8.300 nan 0.000 0.489 786 Q N -0.092 119.707 119.800 -0.002 0.000 2.124 786 Q HA -0.128 4.195 4.340 -0.029 0.000 0.202 786 Q C 2.435 178.383 176.000 -0.088 0.000 0.977 786 Q CA 1.446 57.198 55.803 -0.084 0.000 0.850 786 Q CB -0.461 28.282 28.738 0.009 0.000 0.901 786 Q HN 0.499 nan 8.270 nan 0.000 0.429 787 A N 0.486 123.284 122.820 -0.038 0.000 1.933 787 A HA -0.225 4.077 4.320 -0.029 0.000 0.218 787 A C 1.803 179.345 177.584 -0.071 0.000 1.175 787 A CA 1.324 53.331 52.037 -0.049 0.000 0.628 787 A CB -0.635 18.338 19.000 -0.044 0.000 0.814 787 A HN 0.368 nan 8.150 nan 0.000 0.444 788 H N -0.199 118.794 119.070 -0.129 0.000 2.353 788 H HA -0.055 4.484 4.556 -0.029 0.000 0.300 788 H C 2.081 177.323 175.328 -0.144 0.000 1.090 788 H CA 1.890 57.862 56.048 -0.127 0.000 1.327 788 H CB -0.117 29.539 29.762 -0.176 0.000 1.383 788 H HN 0.495 nan 8.280 nan 0.000 0.508 789 I N 0.229 120.710 120.570 -0.149 0.000 2.179 789 I HA -0.266 3.887 4.170 -0.029 0.000 0.242 789 I C 2.740 178.830 176.117 -0.044 0.000 1.088 789 I CA 1.024 62.217 61.300 -0.177 0.000 1.357 789 I CB -0.226 37.595 38.000 -0.298 0.000 1.051 789 I HN 0.127 nan 8.210 nan 0.000 0.409 790 R N 0.630 121.104 120.500 -0.043 0.000 2.096 790 R HA -0.128 4.195 4.340 -0.029 0.000 0.235 790 R C 2.410 178.720 176.300 0.017 0.000 1.127 790 R CA 1.475 57.568 56.100 -0.012 0.000 0.968 790 R CB -0.639 29.647 30.300 -0.023 0.000 0.861 790 R HN 0.472 nan 8.270 nan 0.000 0.440 791 G N -0.135 108.671 108.800 0.010 0.000 2.404 791 G HA2 -0.323 3.620 3.960 -0.029 0.000 0.215 791 G HA3 -0.323 3.620 3.960 -0.029 0.000 0.215 791 G C 1.255 176.199 174.900 0.073 0.000 1.174 791 G CA 0.592 45.698 45.100 0.010 0.000 0.780 791 G HN 0.376 nan 8.290 nan 0.000 0.537 792 Y N 1.076 121.360 120.300 -0.026 0.000 2.081 792 Y HA -0.189 4.343 4.550 -0.030 0.000 0.280 792 Y C 2.707 178.600 175.900 -0.011 0.000 1.163 792 Y CA 1.615 59.708 58.100 -0.012 0.000 1.135 792 Y CB -0.177 38.272 38.460 -0.019 0.000 0.970 792 Y HN 0.110 nan 8.280 nan 0.000 0.498 793 L N -0.742 120.675 121.223 0.323 0.000 2.012 793 L HA -0.264 4.059 4.340 -0.029 0.000 0.210 793 L C 2.325 179.266 176.870 0.118 0.000 1.073 793 L CA 1.259 56.224 54.840 0.209 0.000 0.748 793 L CB -0.609 41.510 42.059 0.099 0.000 0.891 793 L HN 0.282 nan 8.230 nan 0.000 0.431 794 I N -0.301 120.315 120.570 0.078 0.000 2.252 794 I HA -0.217 3.936 4.170 -0.029 0.000 0.245 794 I C 2.707 178.858 176.117 0.057 0.000 1.102 794 I CA 1.408 62.742 61.300 0.058 0.000 1.385 794 I CB -0.435 37.584 38.000 0.032 0.000 1.064 794 I HN 0.090 nan 8.210 nan 0.000 0.414 795 R N -0.118 120.390 120.500 0.013 0.000 2.120 795 R HA -0.199 4.123 4.340 -0.029 0.000 0.234 795 R C 2.177 178.482 176.300 0.010 0.000 1.123 795 R CA 1.060 57.144 56.100 -0.026 0.000 0.975 795 R CB -0.270 29.971 30.300 -0.099 0.000 0.866 795 R HN 0.146 nan 8.270 nan 0.000 0.446 796 K N 1.202 121.600 120.400 -0.002 0.000 2.057 796 K HA -0.030 4.273 4.320 -0.029 0.000 0.206 796 K C 1.719 178.354 176.600 0.058 0.000 1.050 796 K CA 1.650 57.940 56.287 0.005 0.000 0.935 796 K CB -0.231 32.302 32.500 0.054 0.000 0.715 796 K HN 0.103 nan 8.250 nan 0.000 0.439 797 A N -0.590 122.278 122.820 0.080 0.000 2.168 797 A HA -0.068 4.235 4.320 -0.029 0.000 0.215 797 A C 1.922 179.560 177.584 0.090 0.000 1.152 797 A CA 0.841 52.922 52.037 0.073 0.000 0.716 797 A CB -0.822 18.218 19.000 0.067 0.000 0.794 797 A HN 0.480 nan 8.150 nan 0.000 0.465 798 Y N 1.139 121.430 120.300 -0.014 0.000 2.081 798 Y HA -0.292 4.255 4.550 -0.006 0.000 0.280 798 Y C 2.332 178.223 175.900 -0.016 0.000 1.163 798 Y CA 2.456 60.545 58.100 -0.017 0.000 1.135 798 Y CB -0.254 38.192 38.460 -0.024 0.000 0.970 798 Y HN 0.293 nan 8.280 nan 0.000 0.498 799 K N 1.007 121.392 120.400 -0.025 0.000 2.063 799 K HA -0.215 4.088 4.320 -0.029 0.000 0.208 799 K C 2.199 178.726 176.600 -0.121 0.000 1.048 799 K CA 1.999 58.226 56.287 -0.101 0.000 0.928 799 K CB -0.465 32.028 32.500 -0.012 0.000 0.713 799 K HN 0.342 nan 8.250 nan 0.000 0.442 800 K N 0.097 120.455 120.400 -0.070 0.000 2.057 800 K HA -0.074 4.229 4.320 -0.029 0.000 0.206 800 K C 2.073 178.620 176.600 -0.089 0.000 1.050 800 K CA 1.279 57.530 56.287 -0.060 0.000 0.935 800 K CB -0.131 32.354 32.500 -0.026 0.000 0.715 800 K HN 0.187 nan 8.250 nan 0.000 0.439 801 L N 0.882 122.036 121.223 -0.116 0.000 2.083 801 L HA -0.221 4.102 4.340 -0.029 0.000 0.209 801 L C 2.605 179.365 176.870 -0.182 0.000 1.083 801 L CA 1.398 56.161 54.840 -0.128 0.000 0.752 801 L CB -0.351 41.638 42.059 -0.117 0.000 0.899 801 L HN 0.364 nan 8.230 nan 0.000 0.433 802 Q N -0.378 119.245 119.800 -0.295 0.000 2.050 802 Q HA -0.212 4.111 4.340 -0.029 0.000 0.202 802 Q C 1.798 177.708 176.000 -0.149 0.000 0.980 802 Q CA 1.522 57.164 55.803 -0.267 0.000 0.840 802 Q CB -0.101 28.428 28.738 -0.348 0.000 0.898 802 Q HN 0.484 nan 8.270 nan 0.000 0.424 803 D N 0.706 121.032 120.400 -0.124 0.000 2.117 803 D HA -0.154 4.468 4.640 -0.029 0.000 0.197 803 D C 1.895 178.155 176.300 -0.066 0.000 0.987 803 D CA 1.150 55.103 54.000 -0.080 0.000 0.829 803 D CB -0.107 40.655 40.800 -0.063 0.000 0.961 803 D HN 0.307 nan 8.370 nan 0.000 0.460 804 Q N 0.072 119.832 119.800 -0.067 0.000 2.167 804 Q HA -0.099 4.224 4.340 -0.029 0.000 0.202 804 Q C 2.247 178.217 176.000 -0.049 0.000 0.970 804 Q CA 0.625 56.398 55.803 -0.051 0.000 0.855 804 Q CB 0.025 28.736 28.738 -0.045 0.000 0.911 804 Q HN 0.205 nan 8.270 nan 0.000 0.438 805 R N 1.131 121.594 120.500 -0.061 0.000 2.096 805 R HA -0.140 4.182 4.340 -0.029 0.000 0.235 805 R C 1.933 178.207 176.300 -0.044 0.000 1.127 805 R CA 1.155 57.224 56.100 -0.051 0.000 0.968 805 R CB -0.242 30.021 30.300 -0.061 0.000 0.861 805 R HN 0.266 nan 8.270 nan 0.000 0.440 806 I N 0.619 121.159 120.570 -0.049 0.000 2.179 806 I HA -0.171 3.982 4.170 -0.029 0.000 0.242 806 I C 2.542 178.638 176.117 -0.035 0.000 1.088 806 I CA 1.506 62.782 61.300 -0.041 0.000 1.357 806 I CB -0.644 37.330 38.000 -0.043 0.000 1.051 806 I HN 0.397 nan 8.210 nan 0.000 0.409 807 G N 0.961 109.739 108.800 -0.036 0.000 2.433 807 G HA2 -0.274 3.669 3.960 -0.029 0.000 0.216 807 G HA3 -0.274 3.669 3.960 -0.029 0.000 0.216 807 G C 1.621 176.504 174.900 -0.029 0.000 1.186 807 G CA 0.659 45.739 45.100 -0.032 0.000 0.779 807 G HN 0.257 nan 8.290 nan 0.000 0.543 808 L N 1.182 122.388 121.223 -0.028 0.000 2.083 808 L HA 0.031 4.353 4.340 -0.029 0.000 0.209 808 L C 2.860 179.718 176.870 -0.020 0.000 1.083 808 L CA 2.167 56.993 54.840 -0.023 0.000 0.752 808 L CB -0.654 41.392 42.059 -0.021 0.000 0.899 808 L HN 0.172 nan 8.230 nan 0.000 0.433 809 S N -1.165 114.521 115.700 -0.023 0.000 2.356 809 S HA -0.164 4.289 4.470 -0.029 0.000 0.223 809 S C 1.980 176.568 174.600 -0.020 0.000 1.032 809 S CA 1.427 59.615 58.200 -0.020 0.000 1.005 809 S CB -0.444 62.743 63.200 -0.023 0.000 0.867 809 S HN 0.348 nan 8.310 nan 0.000 0.449 810 V N 2.058 121.958 119.914 -0.024 0.000 2.287 810 V HA -0.200 3.903 4.120 -0.029 0.000 0.248 810 V C 2.070 178.149 176.094 -0.024 0.000 1.053 810 V CA 1.704 63.989 62.300 -0.025 0.000 1.027 810 V CB -0.668 31.138 31.823 -0.028 0.000 0.646 810 V HN 0.423 nan 8.190 nan 0.000 0.447 811 I N -0.510 120.045 120.570 -0.025 0.000 2.127 811 I HA -0.344 3.808 4.170 -0.029 0.000 0.241 811 I C 2.706 178.815 176.117 -0.012 0.000 1.075 811 I CA 1.840 63.124 61.300 -0.026 0.000 1.334 811 I CB -0.483 37.502 38.000 -0.026 0.000 1.040 811 I HN 0.345 nan 8.210 nan 0.000 0.405 812 Q N 0.027 119.823 119.800 -0.007 0.000 2.061 812 Q HA -0.268 4.055 4.340 -0.029 0.000 0.204 812 Q C 2.406 178.412 176.000 0.009 0.000 0.984 812 Q CA 1.661 57.467 55.803 0.004 0.000 0.846 812 Q CB -0.275 28.463 28.738 0.001 0.000 0.902 812 Q HN 0.395 nan 8.270 nan 0.000 0.421 813 R N 0.567 121.066 120.500 -0.001 0.000 2.073 813 R HA -0.122 4.201 4.340 -0.029 0.000 0.234 813 R C 1.730 178.033 176.300 0.005 0.000 1.134 813 R CA 1.447 57.545 56.100 -0.003 0.000 0.952 813 R CB -0.062 30.230 30.300 -0.013 0.000 0.850 813 R HN 0.321 nan 8.270 nan 0.000 0.433 814 N N 0.417 119.117 118.700 0.000 0.000 2.270 814 N HA -0.103 4.620 4.740 -0.029 0.000 0.181 814 N C 1.926 177.468 175.510 0.054 0.000 1.016 814 N CA 1.094 54.148 53.050 0.006 0.000 0.870 814 N CB 0.017 38.490 38.487 -0.023 0.000 0.979 814 N HN 0.304 nan 8.380 nan 0.000 0.431 815 I N 1.168 121.773 120.570 0.059 0.000 2.252 815 I HA -0.198 3.955 4.170 -0.029 0.000 0.245 815 I C 2.479 178.727 176.117 0.219 0.000 1.102 815 I CA 0.909 62.300 61.300 0.152 0.000 1.385 815 I CB -0.081 37.983 38.000 0.107 0.000 1.064 815 I HN 0.018 nan 8.210 nan 0.000 0.414 816 R N 0.648 121.213 120.500 0.109 0.000 2.073 816 R HA -0.145 4.178 4.340 -0.029 0.000 0.234 816 R C 2.359 178.689 176.300 0.049 0.000 1.134 816 R CA 1.121 57.263 56.100 0.070 0.000 0.952 816 R CB -0.159 30.158 30.300 0.029 0.000 0.850 816 R HN 0.190 nan 8.270 nan 0.000 0.433 817 K N -0.213 120.211 120.400 0.041 0.000 2.063 817 K HA -0.221 4.082 4.320 -0.029 0.000 0.208 817 K C 1.722 178.337 176.600 0.025 0.000 1.048 817 K CA 1.314 57.599 56.287 -0.002 0.000 0.928 817 K CB -0.413 32.078 32.500 -0.016 0.000 0.713 817 K HN 0.334 nan 8.250 nan 0.000 0.442 818 W N 1.943 123.181 121.300 -0.103 0.000 2.358 818 W HA -0.123 4.520 4.660 -0.028 0.000 0.303 818 W C 1.698 178.171 176.519 -0.076 0.000 1.208 818 W CA 1.078 58.356 57.345 -0.111 0.000 1.274 818 W CB -0.363 29.055 29.460 -0.070 0.000 1.138 818 W HN -0.064 nan 8.180 nan 0.000 0.515 819 L N -0.257 120.919 121.223 -0.078 0.000 2.046 819 L HA -0.240 4.082 4.340 -0.029 0.000 0.208 819 L C 2.319 179.069 176.870 -0.201 0.000 1.077 819 L CA 1.362 56.047 54.840 -0.259 0.000 0.747 819 L CB -1.366 40.652 42.059 -0.067 0.000 0.896 819 L HN -0.146 nan 8.230 nan 0.000 0.432 820 V N -0.027 119.818 119.914 -0.116 0.000 2.295 820 V HA -0.302 3.801 4.120 -0.029 0.000 0.246 820 V C 2.422 178.459 176.094 -0.094 0.000 1.049 820 V CA 1.686 63.930 62.300 -0.092 0.000 1.024 820 V CB -0.452 31.313 31.823 -0.097 0.000 0.648 820 V HN 0.312 nan 8.190 nan 0.000 0.447 821 L N 0.377 121.496 121.223 -0.173 0.000 2.012 821 L HA -0.177 4.146 4.340 -0.029 0.000 0.210 821 L C 2.605 179.436 176.870 -0.064 0.000 1.073 821 L CA 1.953 56.675 54.840 -0.197 0.000 0.748 821 L CB -0.703 41.079 42.059 -0.462 0.000 0.891 821 L HN 0.194 nan 8.230 nan 0.000 0.431 822 R N -0.477 119.897 120.500 -0.210 0.000 2.159 822 R HA -0.101 4.221 4.340 -0.029 0.000 0.237 822 R C 1.154 177.493 176.300 0.065 0.000 1.131 822 R CA 1.262 57.315 56.100 -0.079 0.000 0.982 822 R CB -0.469 29.583 30.300 -0.413 0.000 0.868 822 R HN 0.511 nan 8.270 nan 0.000 0.453 823 N N -0.711 118.016 118.700 0.046 0.000 2.270 823 N HA -0.056 4.667 4.740 -0.029 0.000 0.198 823 N C -0.558 175.080 175.510 0.214 0.000 1.117 823 N CA 0.092 53.195 53.050 0.089 0.000 0.845 823 N CB 0.182 38.685 38.487 0.027 0.000 0.980 823 N HN 0.145 nan 8.380 nan 0.000 0.486 824 W N 3.242 124.588 121.300 0.077 0.000 2.345 824 W HA 0.196 4.840 4.660 -0.026 0.000 0.308 824 W C 1.265 177.879 176.519 0.158 0.000 1.273 824 W CA -0.521 56.901 57.345 0.128 0.000 1.243 824 W CB 0.685 30.252 29.460 0.178 0.000 1.260 824 W HN -0.032 nan 8.180 nan 0.000 0.509 825 Q N 3.397 123.159 119.800 -0.064 0.000 2.173 825 Q HA -0.268 4.055 4.340 -0.029 0.000 0.208 825 Q C 1.825 177.553 176.000 -0.453 0.000 0.989 825 Q CA 2.248 57.882 55.803 -0.282 0.000 0.872 825 Q CB -0.572 27.928 28.738 -0.398 0.000 0.909 825 Q HN 0.839 nan 8.270 nan 0.000 0.420 826 W N -0.459 120.319 121.300 -0.869 0.000 2.363 826 W HA -0.167 4.475 4.660 -0.030 0.000 0.296 826 W C 2.243 178.509 176.519 -0.422 0.000 1.212 826 W CA 0.221 57.026 57.345 -0.900 0.000 1.260 826 W CB -0.415 28.016 29.460 -1.715 0.000 1.131 826 W HN 0.321 nan 8.180 nan 0.000 0.530 827 W N 1.539 122.780 121.300 -0.099 0.000 2.436 827 W HA -0.143 4.502 4.660 -0.024 0.000 0.284 827 W C 1.600 178.210 176.519 0.153 0.000 1.225 827 W CA 1.285 58.777 57.345 0.244 0.000 1.271 827 W CB -0.130 29.590 29.460 0.433 0.000 1.114 827 W HN -0.090 nan 8.180 nan 0.000 0.559 828 K N 0.314 120.779 120.400 0.108 0.000 2.057 828 K HA -0.233 4.070 4.320 -0.029 0.000 0.207 828 K C 1.997 178.530 176.600 -0.111 0.000 1.049 828 K CA 1.615 57.892 56.287 -0.017 0.000 0.931 828 K CB -0.771 31.720 32.500 -0.015 0.000 0.714 828 K HN 0.124 nan 8.250 nan 0.000 0.440 829 L N 0.319 121.474 121.223 -0.113 0.000 2.027 829 L HA -0.197 4.126 4.340 -0.029 0.000 0.206 829 L C 2.343 179.175 176.870 -0.063 0.000 1.074 829 L CA 1.561 56.341 54.840 -0.100 0.000 0.745 829 L CB -0.603 41.385 42.059 -0.119 0.000 0.898 829 L HN 0.130 nan 8.230 nan 0.000 0.433 830 Y N 0.045 120.225 120.300 -0.200 0.000 2.165 830 Y HA -0.240 4.293 4.550 -0.030 0.000 0.286 830 Y C 2.612 178.286 175.900 -0.377 0.000 1.155 830 Y CA 1.783 59.720 58.100 -0.270 0.000 1.164 830 Y CB -0.661 37.588 38.460 -0.351 0.000 0.978 830 Y HN 0.291 nan 8.280 nan 0.000 0.513 831 S N 0.068 115.417 115.700 -0.585 0.000 2.368 831 S HA -0.182 4.271 4.470 -0.029 0.000 0.225 831 S C 1.884 176.278 174.600 -0.343 0.000 1.030 831 S CA 1.593 59.450 58.200 -0.571 0.000 0.999 831 S CB -0.250 62.676 63.200 -0.455 0.000 0.844 831 S HN 0.435 nan 8.310 nan 0.000 0.459 832 K N 0.463 120.721 120.400 -0.238 0.000 2.211 832 K HA 0.050 4.353 4.320 -0.029 0.000 0.203 832 K C 1.789 178.293 176.600 -0.161 0.000 1.050 832 K CA 0.672 56.864 56.287 -0.159 0.000 0.945 832 K CB -0.071 32.359 32.500 -0.116 0.000 0.732 832 K HN 0.152 nan 8.250 nan 0.000 0.451 833 V N 1.160 120.955 119.914 -0.198 0.000 2.649 833 V HA -0.138 3.965 4.120 -0.029 0.000 0.248 833 V C 1.870 177.845 176.094 -0.198 0.000 1.054 833 V CA 1.194 63.399 62.300 -0.159 0.000 1.073 833 V CB -0.171 31.587 31.823 -0.109 0.000 0.699 833 V HN 0.232 nan 8.190 nan 0.000 0.463 834 K N 0.251 120.453 120.400 -0.330 0.000 2.052 834 K HA -0.237 4.066 4.320 -0.029 0.000 0.215 834 K C -0.121 176.376 176.600 -0.171 0.000 1.053 834 K CA 2.345 58.442 56.287 -0.315 0.000 0.934 834 K CB -1.433 30.814 32.500 -0.421 0.000 0.717 834 K HN 0.408 nan 8.250 nan 0.000 0.450 835 P HA -0.163 nan 4.420 nan 0.000 0.219 835 P C 0.622 177.882 177.300 -0.067 0.000 1.144 835 P CA 1.188 64.236 63.100 -0.087 0.000 0.806 835 P CB 0.017 31.671 31.700 -0.076 0.000 0.771 836 L N -2.781 118.398 121.223 -0.072 0.000 2.592 836 L HA 0.125 4.448 4.340 -0.029 0.000 0.227 836 L C 1.125 177.970 176.870 -0.042 0.000 1.127 836 L CA -0.153 54.656 54.840 -0.051 0.000 0.884 836 L CB -0.398 41.632 42.059 -0.048 0.000 1.065 836 L HN -0.012 nan 8.230 nan 0.000 0.457 837 L N 0.000 121.193 121.223 -0.050 0.000 2.949 837 L HA 0.000 4.323 4.340 -0.029 0.000 0.249 837 L CA 0.000 54.821 54.840 -0.033 0.000 0.813 837 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 837 L HN 0.000 nan 8.230 nan 0.000 0.502