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 3o6b_1_J DATA FIRST_RESID 746 DATA SEQUENCE ERQIFLEACI VRIMKAXXXL PHTTLVNECI AQSHXXXXXX VSMVKRAIDS DATA SEQUENCE LIQKGYLQRG DDGESYAYLA 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 746 E HA 0.000 nan 4.350 nan 0.000 0.000 746 E C 0.000 176.620 176.600 0.033 0.000 0.000 746 E CA 0.000 56.413 56.400 0.022 0.000 0.000 746 E CB 0.000 29.710 29.700 0.017 0.000 0.000 747 R N 0.304 120.823 120.500 0.032 0.000 2.341 747 R HA -0.087 4.253 4.340 0.000 0.000 0.213 747 R C 1.955 178.312 176.300 0.094 0.000 1.082 747 R CA 1.607 57.736 56.100 0.047 0.000 1.017 747 R CB 0.036 30.348 30.300 0.021 0.000 0.860 747 R HN 0.477 nan 8.270 nan 0.000 0.473 748 Q N 1.034 120.876 119.800 0.071 0.000 2.369 748 Q HA -0.112 4.229 4.340 0.000 0.000 0.206 748 Q C 1.767 177.804 176.000 0.062 0.000 0.963 748 Q CA 0.863 56.709 55.803 0.071 0.000 0.894 748 Q CB 0.043 28.803 28.738 0.037 0.000 0.965 748 Q HN 0.647 nan 8.270 nan 0.000 0.475 749 I N -2.181 118.428 120.570 0.066 0.000 3.444 749 I HA -0.061 4.109 4.170 0.000 0.000 0.287 749 I C 1.639 177.792 176.117 0.059 0.000 1.302 749 I CA 0.298 61.622 61.300 0.041 0.000 1.368 749 I CB -0.403 37.620 38.000 0.039 0.000 1.048 749 I HN -0.041 nan 8.210 nan 0.000 0.487 750 F N 1.639 121.572 119.950 -0.029 0.000 2.179 750 F HA 0.061 4.588 4.527 0.000 0.000 0.292 750 F C 1.846 177.618 175.800 -0.046 0.000 1.089 750 F CA 1.222 59.202 58.000 -0.034 0.000 1.295 750 F CB -0.441 38.542 39.000 -0.028 0.000 1.041 750 F HN 0.004 nan 8.300 nan 0.000 0.487 751 L N 0.748 121.795 121.223 -0.293 0.000 1.978 751 L HA -0.312 4.028 4.340 0.000 0.000 0.218 751 L C 2.628 179.274 176.870 -0.374 0.000 1.075 751 L CA 2.288 56.890 54.840 -0.396 0.000 0.767 751 L CB -1.084 40.898 42.059 -0.130 0.000 0.890 751 L HN 0.296 nan 8.230 nan 0.000 0.434 752 E N -0.067 119.995 120.200 -0.230 0.000 2.169 752 E HA -0.308 4.042 4.350 0.000 0.000 0.202 752 E C 2.036 178.468 176.600 -0.281 0.000 1.016 752 E CA 1.480 57.754 56.400 -0.210 0.000 0.817 752 E CB 0.001 29.622 29.700 -0.132 0.000 0.736 752 E HN 0.535 nan 8.360 nan 0.000 0.462 753 A N 0.227 122.858 122.820 -0.315 0.000 1.970 753 A HA -0.122 4.198 4.320 0.000 0.000 0.216 753 A C 2.499 179.883 177.584 -0.332 0.000 1.170 753 A CA 1.046 52.905 52.037 -0.296 0.000 0.645 753 A CB -0.691 18.192 19.000 -0.194 0.000 0.816 753 A HN 0.676 nan 8.150 nan 0.000 0.447 754 C N -1.143 117.863 119.300 -0.489 0.000 2.457 754 C HA 0.070 4.530 4.460 0.000 0.000 0.278 754 C C 2.269 177.099 174.990 -0.267 0.000 1.309 754 C CA 0.334 59.123 59.018 -0.381 0.000 1.735 754 C CB -1.361 26.082 27.740 -0.495 0.000 1.992 754 C HN 0.454 nan 8.230 nan 0.000 0.493 755 I N 2.345 122.749 120.570 -0.277 0.000 2.145 755 I HA -0.168 4.002 4.170 0.000 0.000 0.244 755 I C 2.639 178.643 176.117 -0.189 0.000 1.075 755 I CA 1.786 62.959 61.300 -0.210 0.000 1.332 755 I CB -1.172 36.701 38.000 -0.212 0.000 1.033 755 I HN 0.284 nan 8.210 nan 0.000 0.410 756 V N 0.634 120.413 119.914 -0.225 0.000 2.809 756 V HA -0.137 3.983 4.120 0.000 0.000 0.256 756 V C 2.532 178.489 176.094 -0.228 0.000 1.080 756 V CA 1.070 63.237 62.300 -0.223 0.000 1.102 756 V CB -0.724 30.918 31.823 -0.301 0.000 0.705 756 V HN 0.335 nan 8.190 nan 0.000 0.475 757 R N -0.026 120.358 120.500 -0.193 0.000 2.115 757 R HA 0.080 4.420 4.340 0.000 0.000 0.226 757 R C 2.096 178.305 176.300 -0.151 0.000 1.100 757 R CA 1.220 57.225 56.100 -0.157 0.000 0.980 757 R CB -0.409 29.820 30.300 -0.119 0.000 0.875 757 R HN 0.469 nan 8.270 nan 0.000 0.445 758 I N 0.328 120.811 120.570 -0.144 0.000 2.277 758 I HA -0.175 3.995 4.170 0.000 0.000 0.243 758 I C 2.108 178.148 176.117 -0.129 0.000 1.094 758 I CA 0.793 62.025 61.300 -0.113 0.000 1.393 758 I CB -0.183 37.762 38.000 -0.091 0.000 1.078 758 I HN -0.021 nan 8.210 nan 0.000 0.417 759 M N 0.397 119.904 119.600 -0.156 0.000 2.374 759 M HA -0.144 4.336 4.480 0.000 0.000 0.264 759 M C 2.045 178.110 176.300 -0.391 0.000 1.067 759 M CA 1.376 56.580 55.300 -0.159 0.000 1.103 759 M CB -0.986 31.588 32.600 -0.044 0.000 1.402 759 M HN 0.151 nan 8.290 nan 0.000 0.444 760 K N 0.180 120.265 120.400 -0.526 0.000 2.356 760 K HA 0.198 4.518 4.320 0.000 0.000 0.195 760 K C 0.388 176.822 176.600 -0.275 0.000 1.037 760 K CA 0.346 56.252 56.287 -0.636 0.000 1.014 760 K CB 0.394 32.546 32.500 -0.581 0.000 0.815 760 K HN 0.216 nan 8.250 nan 0.000 0.507 766 P HA 0.268 nan 4.420 nan 0.000 0.281 766 P C -0.226 177.202 177.300 0.215 0.000 1.264 766 P CA -0.397 62.779 63.100 0.127 0.000 0.824 766 P CB 0.705 32.451 31.700 0.077 0.000 1.092 767 H N -0.243 118.895 119.070 0.114 0.000 2.495 767 H HA -0.043 4.513 4.556 0.000 0.000 0.287 767 H C 1.014 176.413 175.328 0.117 0.000 1.033 767 H CA 2.050 58.209 56.048 0.186 0.000 1.307 767 H CB -0.302 29.529 29.762 0.114 0.000 1.401 767 H HN 0.203 nan 8.280 nan 0.000 0.555 768 T N -1.064 113.487 114.554 -0.006 0.000 2.673 768 T HA -0.098 4.252 4.350 0.000 0.000 0.248 768 T C 1.872 176.543 174.700 -0.049 0.000 1.080 768 T CA 1.820 63.870 62.100 -0.084 0.000 1.203 768 T CB -0.781 68.072 68.868 -0.025 0.000 0.893 768 T HN 0.358 nan 8.240 nan 0.000 0.404 769 T N 2.572 117.124 114.554 -0.003 0.000 2.795 769 T HA -0.164 4.186 4.350 0.000 0.000 0.266 769 T C 1.798 176.497 174.700 -0.001 0.000 1.056 769 T CA 1.077 63.179 62.100 0.003 0.000 1.141 769 T CB -0.499 68.382 68.868 0.021 0.000 0.840 769 T HN 0.040 nan 8.240 nan 0.000 0.493 770 L N 0.818 122.047 121.223 0.010 0.000 1.993 770 L HA 0.040 4.380 4.340 0.000 0.000 0.206 770 L C 2.463 179.308 176.870 -0.042 0.000 1.074 770 L CA 1.372 56.210 54.840 -0.003 0.000 0.746 770 L CB -0.537 41.541 42.059 0.032 0.000 0.896 770 L HN 0.098 nan 8.230 nan 0.000 0.435 771 V N 0.305 120.178 119.914 -0.068 0.000 2.867 771 V HA -0.198 3.923 4.120 0.000 0.000 0.260 771 V C 2.110 178.165 176.094 -0.066 0.000 1.099 771 V CA 1.371 63.624 62.300 -0.079 0.000 1.122 771 V CB -1.158 30.603 31.823 -0.104 0.000 0.708 771 V HN 0.472 nan 8.190 nan 0.000 0.490 772 N N 1.304 119.970 118.700 -0.056 0.000 2.250 772 N HA -0.115 4.626 4.740 0.000 0.000 0.181 772 N C 1.776 177.271 175.510 -0.025 0.000 1.017 772 N CA 1.398 54.425 53.050 -0.038 0.000 0.866 772 N CB -0.112 38.358 38.487 -0.029 0.000 0.985 772 N HN 0.829 nan 8.380 nan 0.000 0.429 773 E N -1.150 119.035 120.200 -0.025 0.000 2.465 773 E HA 0.085 4.435 4.350 0.000 0.000 0.191 773 E C 1.400 177.982 176.600 -0.029 0.000 1.053 773 E CA -0.066 56.323 56.400 -0.018 0.000 0.869 773 E CB -0.170 29.522 29.700 -0.015 0.000 0.977 773 E HN 0.176 nan 8.360 nan 0.000 0.483 774 C N 0.192 119.464 119.300 -0.046 0.000 2.810 774 C HA 0.231 4.691 4.460 0.000 0.000 0.283 774 C C 2.265 177.222 174.990 -0.055 0.000 1.408 774 C CA 0.052 59.033 59.018 -0.062 0.000 1.727 774 C CB -0.709 26.982 27.740 -0.082 0.000 2.089 774 C HN 0.503 nan 8.230 nan 0.000 0.608 775 I N 2.284 122.815 120.570 -0.066 0.000 2.657 775 I HA -0.130 4.040 4.170 0.000 0.000 0.261 775 I C 2.568 178.602 176.117 -0.137 0.000 1.212 775 I CA 1.332 62.575 61.300 -0.094 0.000 1.453 775 I CB -0.441 37.498 38.000 -0.101 0.000 1.092 775 I HN 0.484 nan 8.210 nan 0.000 0.452 776 A N -0.167 122.614 122.820 -0.065 0.000 2.066 776 A HA -0.143 4.177 4.320 0.000 0.000 0.218 776 A C 2.164 179.784 177.584 0.060 0.000 1.157 776 A CA 0.904 52.943 52.037 0.003 0.000 0.670 776 A CB -0.309 18.712 19.000 0.033 0.000 0.804 776 A HN 0.447 nan 8.150 nan 0.000 0.453 777 Q N -0.500 119.320 119.800 0.034 0.000 2.322 777 Q HA 0.121 4.462 4.340 0.000 0.000 0.203 777 Q C 0.814 176.886 176.000 0.120 0.000 0.923 777 Q CA 0.330 56.178 55.803 0.074 0.000 0.949 777 Q CB 0.197 28.961 28.738 0.043 0.000 1.039 777 Q HN 0.692 nan 8.270 nan 0.000 0.496 778 S N -1.633 114.120 115.700 0.088 0.000 3.214 778 S HA 0.160 4.630 4.470 0.000 0.000 0.182 778 S C -0.414 174.256 174.600 0.116 0.000 0.728 778 S CA -0.349 57.913 58.200 0.104 0.000 0.814 778 S CB 0.153 63.419 63.200 0.109 0.000 0.859 778 S HN 0.451 nan 8.310 nan 0.000 0.647 787 S N 0.492 116.199 115.700 0.012 0.000 2.558 787 S HA 0.089 4.559 4.470 0.000 0.000 0.217 787 S C 1.516 176.126 174.600 0.017 0.000 0.975 787 S CA 1.262 59.473 58.200 0.018 0.000 0.912 787 S CB -0.125 63.084 63.200 0.014 0.000 0.776 787 S HN 0.757 nan 8.310 nan 0.000 0.526 788 M N -1.805 117.802 119.600 0.012 0.000 2.393 788 M HA 0.402 4.883 4.480 0.000 0.000 0.270 788 M C 1.687 177.989 176.300 0.003 0.000 1.127 788 M CA 0.206 55.512 55.300 0.010 0.000 1.104 788 M CB -0.257 32.349 32.600 0.011 0.000 1.523 788 M HN 0.023 nan 8.290 nan 0.000 0.546 789 V N 2.435 122.347 119.914 -0.002 0.000 2.287 789 V HA -0.268 3.852 4.120 0.000 0.000 0.248 789 V C 2.281 178.364 176.094 -0.018 0.000 1.053 789 V CA 2.324 64.611 62.300 -0.020 0.000 1.027 789 V CB -0.439 31.368 31.823 -0.026 0.000 0.646 789 V HN 0.571 nan 8.190 nan 0.000 0.447 790 K N -0.589 119.818 120.400 0.012 0.000 2.152 790 K HA -0.230 4.090 4.320 0.000 0.000 0.206 790 K C 2.365 178.973 176.600 0.014 0.000 1.048 790 K CA 1.745 58.049 56.287 0.029 0.000 0.933 790 K CB -0.323 32.214 32.500 0.061 0.000 0.721 790 K HN 0.382 nan 8.250 nan 0.000 0.447 791 R N 0.375 120.881 120.500 0.010 0.000 2.152 791 R HA -0.101 4.239 4.340 0.000 0.000 0.232 791 R C 1.823 178.123 176.300 -0.000 0.000 1.117 791 R CA 1.268 57.373 56.100 0.009 0.000 0.981 791 R CB 0.022 30.328 30.300 0.010 0.000 0.870 791 R HN 0.200 nan 8.270 nan 0.000 0.451 792 A N -0.070 122.739 122.820 -0.017 0.000 2.115 792 A HA 0.093 4.413 4.320 0.000 0.000 0.211 792 A C 1.817 179.369 177.584 -0.054 0.000 1.169 792 A CA -0.081 51.935 52.037 -0.035 0.000 0.787 792 A CB 0.103 19.070 19.000 -0.055 0.000 0.858 792 A HN 0.249 nan 8.150 nan 0.000 0.474 793 I N -0.079 120.452 120.570 -0.066 0.000 2.716 793 I HA -0.086 4.084 4.170 0.000 0.000 0.259 793 I C 1.456 177.542 176.117 -0.052 0.000 1.172 793 I CA 1.440 62.668 61.300 -0.119 0.000 1.478 793 I CB -0.222 37.659 38.000 -0.199 0.000 1.104 793 I HN 0.326 nan 8.210 nan 0.000 0.439 794 D N -0.263 120.137 120.400 0.000 0.000 2.305 794 D HA -0.039 4.601 4.640 0.000 0.000 0.206 794 D C 1.863 178.183 176.300 0.033 0.000 0.974 794 D CA 0.445 54.467 54.000 0.037 0.000 0.871 794 D CB 0.592 41.417 40.800 0.041 0.000 0.947 794 D HN 0.129 nan 8.370 nan 0.000 0.516 795 S N -0.078 115.634 115.700 0.020 0.000 2.522 795 S HA 0.071 4.542 4.470 0.000 0.000 0.227 795 S C 1.906 176.541 174.600 0.058 0.000 0.986 795 S CA 0.066 58.285 58.200 0.030 0.000 0.929 795 S CB 0.288 63.499 63.200 0.018 0.000 0.769 795 S HN 0.291 nan 8.310 nan 0.000 0.529 796 L N 0.397 121.655 121.223 0.058 0.000 2.375 796 L HA 0.123 4.464 4.340 0.000 0.000 0.215 796 L C 1.733 178.687 176.870 0.140 0.000 1.108 796 L CA 0.279 55.200 54.840 0.135 0.000 0.830 796 L CB -0.140 41.959 42.059 0.067 0.000 0.959 796 L HN 0.280 nan 8.230 nan 0.000 0.457 797 I N -0.411 120.210 120.570 0.085 0.000 2.193 797 I HA -0.186 3.984 4.170 0.000 0.000 0.240 797 I C 2.499 178.642 176.117 0.042 0.000 1.084 797 I CA 1.190 62.532 61.300 0.070 0.000 1.365 797 I CB -1.059 36.986 38.000 0.074 0.000 1.064 797 I HN 0.327 nan 8.210 nan 0.000 0.410 798 Q N 1.066 120.890 119.800 0.039 0.000 2.181 798 Q HA -0.199 4.141 4.340 0.000 0.000 0.205 798 Q C 2.307 178.313 176.000 0.010 0.000 0.980 798 Q CA 2.269 58.085 55.803 0.022 0.000 0.862 798 Q CB -0.618 28.134 28.738 0.023 0.000 0.905 798 Q HN 0.680 nan 8.270 nan 0.000 0.429 799 K N -0.175 120.241 120.400 0.027 0.000 2.314 799 K HA 0.212 4.532 4.320 0.000 0.000 0.198 799 K C 1.428 177.962 176.600 -0.110 0.000 1.045 799 K CA 1.212 57.495 56.287 -0.006 0.000 0.988 799 K CB -0.083 32.466 32.500 0.082 0.000 0.783 799 K HN 0.444 nan 8.250 nan 0.000 0.484 800 G N -1.373 107.378 108.800 -0.081 0.000 2.154 800 G HA2 -0.199 3.761 3.960 0.000 0.000 0.186 800 G HA3 -0.199 3.761 3.960 0.000 0.000 0.186 800 G C 0.897 175.658 174.900 -0.232 0.000 1.000 800 G CA 0.347 45.349 45.100 -0.162 0.000 0.664 800 G HN 0.453 nan 8.290 nan 0.000 0.513 801 Y N -0.005 120.261 120.300 -0.056 0.000 2.231 801 Y HA 0.445 4.995 4.550 0.000 0.000 0.294 801 Y C 1.858 177.706 175.900 -0.086 0.000 1.120 801 Y CA 0.848 58.897 58.100 -0.085 0.000 1.141 801 Y CB 0.215 38.689 38.460 0.023 0.000 1.022 801 Y HN 0.240 nan 8.280 nan 0.000 0.523 802 L N 0.603 121.918 121.223 0.152 0.000 2.331 802 L HA 0.437 4.777 4.340 0.000 0.000 0.275 802 L C -0.504 176.426 176.870 0.100 0.000 1.022 802 L CA -0.740 54.180 54.840 0.133 0.000 0.812 802 L CB 1.772 43.924 42.059 0.155 0.000 1.257 802 L HN 0.030 nan 8.230 nan 0.000 0.435 803 Q N 1.919 121.779 119.800 0.101 0.000 2.377 803 Q HA 0.393 4.733 4.340 0.000 0.000 0.271 803 Q C -0.966 175.091 176.000 0.094 0.000 1.077 803 Q CA -0.886 54.955 55.803 0.063 0.000 0.820 803 Q CB 2.611 31.361 28.738 0.021 0.000 1.347 803 Q HN 0.472 nan 8.270 nan 0.000 0.444 804 R N 1.208 121.734 120.500 0.043 0.000 2.390 804 R HA 0.336 4.676 4.340 0.000 0.000 0.291 804 R C -0.149 176.115 176.300 -0.061 0.000 1.070 804 R CA 0.076 56.150 56.100 -0.042 0.000 1.014 804 R CB 0.609 30.847 30.300 -0.103 0.000 1.007 804 R HN 0.798 nan 8.270 nan 0.000 0.466 805 G N 2.374 111.118 108.800 -0.094 0.000 2.441 805 G HA2 -0.060 3.900 3.960 0.000 0.000 0.243 805 G HA3 -0.060 3.900 3.960 0.000 0.000 0.243 805 G C 0.356 175.213 174.900 -0.071 0.000 1.281 805 G CA -0.545 44.520 45.100 -0.058 0.000 0.854 805 G HN 0.777 nan 8.290 nan 0.000 0.560 806 D N 1.342 121.716 120.400 -0.043 0.000 2.280 806 D HA -0.137 4.503 4.640 0.000 0.000 0.206 806 D C 1.344 177.614 176.300 -0.050 0.000 0.988 806 D CA 1.253 55.229 54.000 -0.041 0.000 0.886 806 D CB 0.149 40.934 40.800 -0.025 0.000 0.914 806 D HN 0.518 nan 8.370 nan 0.000 0.473 807 D N -0.302 120.065 120.400 -0.055 0.000 2.352 807 D HA 0.053 4.693 4.640 0.000 0.000 0.232 807 D C 1.898 178.147 176.300 -0.085 0.000 1.055 807 D CA 0.799 54.766 54.000 -0.056 0.000 0.891 807 D CB -0.163 40.612 40.800 -0.041 0.000 0.897 807 D HN 0.291 nan 8.370 nan 0.000 0.529 808 G N 1.999 110.729 108.800 -0.117 0.000 2.413 808 G HA2 -0.400 3.561 3.960 0.000 0.000 0.259 808 G HA3 -0.400 3.561 3.960 0.000 0.000 0.259 808 G C 0.741 175.500 174.900 -0.235 0.000 1.003 808 G CA 1.106 46.113 45.100 -0.156 0.000 0.629 808 G HN 0.555 nan 8.290 nan 0.000 0.548 809 E N -0.370 119.712 120.200 -0.198 0.000 3.157 809 E HA 0.525 4.875 4.350 0.000 0.000 0.203 809 E C 0.136 176.643 176.600 -0.154 0.000 0.982 809 E CA 0.233 56.510 56.400 -0.204 0.000 1.217 809 E CB 0.343 30.014 29.700 -0.049 0.000 1.123 809 E HN 0.739 nan 8.360 nan 0.000 0.457 810 S N -0.745 114.796 115.700 -0.265 0.000 2.546 810 S HA 0.677 5.147 4.470 0.000 0.000 0.274 810 S C -1.016 173.443 174.600 -0.235 0.000 1.121 810 S CA -0.848 57.275 58.200 -0.129 0.000 0.887 810 S CB 0.600 63.781 63.200 -0.032 0.000 1.094 810 S HN 0.191 nan 8.310 nan 0.000 0.474 811 Y N 0.145 120.470 120.300 0.042 0.000 2.598 811 Y HA 0.867 5.417 4.550 0.000 0.000 0.340 811 Y C 0.326 176.259 175.900 0.056 0.000 1.038 811 Y CA -0.792 57.333 58.100 0.042 0.000 1.100 811 Y CB 2.165 40.658 38.460 0.054 0.000 1.281 811 Y HN 1.146 nan 8.280 nan 0.000 0.488 812 A N 0.518 123.478 122.820 0.232 0.000 2.556 812 A HA 0.603 4.923 4.320 0.000 0.000 0.294 812 A C -2.407 175.295 177.584 0.195 0.000 1.091 812 A CA -0.711 51.431 52.037 0.176 0.000 0.704 812 A CB 0.997 20.064 19.000 0.111 0.000 1.300 812 A HN 0.647 nan 8.150 nan 0.000 0.406 813 Y N 0.817 121.160 120.300 0.072 0.000 2.313 813 Y HA 0.633 5.183 4.550 0.000 0.000 0.332 813 Y C -0.754 175.183 175.900 0.062 0.000 1.071 813 Y CA -0.479 57.665 58.100 0.072 0.000 1.169 813 Y CB 0.834 39.329 38.460 0.059 0.000 1.192 813 Y HN 0.523 nan 8.280 nan 0.000 0.487 814 L N 6.400 127.234 121.223 -0.648 0.000 2.313 814 L HA 0.661 5.001 4.340 0.000 0.000 0.283 814 L C 0.526 176.963 176.870 -0.722 0.000 1.013 814 L CA -0.971 53.578 54.840 -0.484 0.000 0.816 814 L CB 1.300 43.181 42.059 -0.296 0.000 1.236 814 L HN 0.856 nan 8.230 nan 0.000 0.419 815 A N 0.000 122.613 122.820 -0.346 0.000 2.254 815 A HA 0.000 4.320 4.320 0.000 0.000 0.244 815 A CA 0.000 51.934 52.037 -0.172 0.000 0.836 815 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 815 A HN 0.000 nan 8.150 nan 0.000 0.486