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 1m8v_1_G DATA FIRST_RESID 703 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 703 E HA 0.000 nan 4.350 nan 0.000 0.000 703 E C 0.000 176.595 176.600 -0.008 0.000 0.000 703 E CA 0.000 56.397 56.400 -0.005 0.000 0.000 703 E CB 0.000 29.698 29.700 -0.004 0.000 0.000 704 R N 2.179 122.673 120.500 -0.009 0.000 2.679 704 R HA 0.164 4.499 4.340 -0.008 0.000 0.268 704 R C -1.848 174.441 176.300 -0.018 0.000 1.044 704 R CA -1.006 55.087 56.100 -0.011 0.000 1.105 704 R CB 0.196 30.489 30.300 -0.011 0.000 0.989 704 R HN 0.034 nan 8.270 nan 0.000 0.447 705 P HA -0.264 nan 4.420 nan 0.000 0.218 705 P C 0.888 178.156 177.300 -0.052 0.000 1.165 705 P CA 1.669 64.752 63.100 -0.029 0.000 0.922 705 P CB 0.100 31.788 31.700 -0.019 0.000 0.794 706 L N -1.468 119.727 121.223 -0.046 0.000 2.240 706 L HA -0.101 4.234 4.340 -0.008 0.000 0.211 706 L C 1.897 178.739 176.870 -0.046 0.000 1.106 706 L CA 1.059 55.854 54.840 -0.074 0.000 0.793 706 L CB -0.817 41.234 42.059 -0.014 0.000 0.927 706 L HN -0.023 nan 8.230 nan 0.000 0.446 707 D N -0.081 120.308 120.400 -0.018 0.000 2.144 707 D HA -0.152 4.483 4.640 -0.008 0.000 0.199 707 D C 2.305 178.614 176.300 0.015 0.000 0.984 707 D CA 1.135 55.141 54.000 0.010 0.000 0.834 707 D CB -0.166 40.635 40.800 0.001 0.000 0.955 707 D HN 0.130 nan 8.370 nan 0.000 0.465 708 V N 1.546 121.447 119.914 -0.022 0.000 2.244 708 V HA -0.210 3.905 4.120 -0.008 0.000 0.244 708 V C 2.620 178.672 176.094 -0.071 0.000 1.042 708 V CA 1.145 63.425 62.300 -0.033 0.000 1.006 708 V CB -0.450 31.350 31.823 -0.037 0.000 0.641 708 V HN 0.159 nan 8.190 nan 0.000 0.446 709 I N -0.188 120.297 120.570 -0.142 0.000 2.208 709 I HA -0.332 3.833 4.170 -0.008 0.000 0.245 709 I C 2.555 178.483 176.117 -0.315 0.000 1.097 709 I CA 2.375 63.511 61.300 -0.272 0.000 1.363 709 I CB -0.677 37.053 38.000 -0.450 0.000 1.051 709 I HN 0.424 nan 8.210 nan 0.000 0.413 710 H N 1.512 120.389 119.070 -0.321 0.000 2.319 710 H HA -0.110 4.441 4.556 -0.009 0.000 0.299 710 H C 2.316 177.638 175.328 -0.010 0.000 1.092 710 H CA 1.772 57.759 56.048 -0.103 0.000 1.302 710 H CB 0.033 29.808 29.762 0.023 0.000 1.373 710 H HN 0.101 nan 8.280 nan 0.000 0.497 711 R N -0.328 120.189 120.500 0.029 0.000 2.285 711 R HA -0.002 4.333 4.340 -0.008 0.000 0.213 711 R C 1.446 177.720 176.300 -0.044 0.000 1.068 711 R CA 1.008 57.110 56.100 0.004 0.000 1.004 711 R CB 0.174 30.495 30.300 0.035 0.000 0.873 711 R HN 0.213 nan 8.270 nan 0.000 0.467 712 S N 0.637 116.296 115.700 -0.068 0.000 2.671 712 S HA 0.157 4.622 4.470 -0.008 0.000 0.220 712 S C 0.502 175.072 174.600 -0.050 0.000 0.951 712 S CA -0.128 58.041 58.200 -0.053 0.000 0.932 712 S CB 0.088 63.257 63.200 -0.053 0.000 0.777 712 S HN 0.185 nan 8.310 nan 0.000 0.508 713 L N 2.549 123.725 121.223 -0.078 0.000 2.490 713 L HA 0.052 4.387 4.340 -0.008 0.000 0.274 713 L C 0.368 177.218 176.870 -0.033 0.000 1.201 713 L CA 0.228 55.035 54.840 -0.055 0.000 0.869 713 L CB 0.160 42.152 42.059 -0.112 0.000 1.123 713 L HN 0.290 nan 8.230 nan 0.000 0.484 714 D N 0.723 121.115 120.400 -0.013 0.000 3.076 714 D HA -0.150 4.485 4.640 -0.008 0.000 0.218 714 D C -0.085 176.214 176.300 -0.002 0.000 1.156 714 D CA 1.016 55.013 54.000 -0.005 0.000 0.921 714 D CB -0.524 40.271 40.800 -0.009 0.000 1.113 714 D HN 0.408 nan 8.370 nan 0.000 0.418 715 K N 0.526 120.924 120.400 -0.003 0.000 2.295 715 K HA 0.406 4.721 4.320 -0.008 0.000 0.239 715 K C -0.183 176.422 176.600 0.009 0.000 0.991 715 K CA -0.710 55.578 56.287 0.001 0.000 0.845 715 K CB 1.348 33.844 32.500 -0.006 0.000 1.197 715 K HN -0.180 nan 8.250 nan 0.000 0.441 716 D N 1.273 121.681 120.400 0.013 0.000 2.304 716 D HA 0.328 4.963 4.640 -0.008 0.000 0.250 716 D C -0.329 175.984 176.300 0.022 0.000 1.107 716 D CA -0.073 53.941 54.000 0.022 0.000 0.885 716 D CB 1.001 41.815 40.800 0.023 0.000 1.192 716 D HN 0.298 nan 8.370 nan 0.000 0.436 717 V N -0.147 119.787 119.914 0.033 0.000 3.206 717 V HA 0.662 4.777 4.120 -0.008 0.000 0.305 717 V C -1.399 174.728 176.094 0.055 0.000 1.257 717 V CA -1.130 61.190 62.300 0.033 0.000 1.057 717 V CB 2.018 33.854 31.823 0.022 0.000 1.075 717 V HN 0.281 nan 8.190 nan 0.000 0.443 718 L N 1.847 123.103 121.223 0.055 0.000 2.343 718 L HA 0.785 5.120 4.340 -0.008 0.000 0.278 718 L C -0.791 176.131 176.870 0.085 0.000 0.996 718 L CA -0.263 54.623 54.840 0.076 0.000 0.831 718 L CB 1.690 43.783 42.059 0.057 0.000 1.232 718 L HN 0.648 nan 8.230 nan 0.000 0.413 719 V N 7.055 127.049 119.914 0.134 0.000 2.304 719 V HA 0.341 4.456 4.120 -0.008 0.000 0.269 719 V C 0.419 176.609 176.094 0.160 0.000 1.036 719 V CA -0.328 62.054 62.300 0.138 0.000 0.840 719 V CB 0.786 32.706 31.823 0.162 0.000 1.036 719 V HN 0.586 nan 8.190 nan 0.000 0.466 720 I N 6.150 126.779 120.570 0.098 0.000 2.363 720 I HA 0.211 4.376 4.170 -0.008 0.000 0.292 720 I C 0.167 176.320 176.117 0.061 0.000 1.075 720 I CA 0.032 61.377 61.300 0.074 0.000 1.333 720 I CB 0.495 38.517 38.000 0.038 0.000 1.415 720 I HN 0.357 nan 8.210 nan 0.000 0.502 721 L N 7.319 128.578 121.223 0.060 0.000 2.395 721 L HA 0.216 4.551 4.340 -0.008 0.000 0.269 721 L C 1.537 178.347 176.870 -0.101 0.000 1.133 721 L CA -0.398 54.437 54.840 -0.009 0.000 0.812 721 L CB 1.038 43.075 42.059 -0.038 0.000 1.125 721 L HN 0.643 nan 8.230 nan 0.000 0.452 722 K N 1.185 121.530 120.400 -0.092 0.000 2.057 722 K HA -0.121 4.194 4.320 -0.008 0.000 0.207 722 K C 1.495 177.998 176.600 -0.163 0.000 1.049 722 K CA 1.108 57.337 56.287 -0.097 0.000 0.931 722 K CB 0.021 32.482 32.500 -0.065 0.000 0.714 722 K HN 0.368 nan 8.250 nan 0.000 0.440 723 K N -0.046 120.198 120.400 -0.259 0.000 2.585 723 K HA -0.086 4.229 4.320 -0.008 0.000 0.194 723 K C 1.233 177.570 176.600 -0.439 0.000 1.037 723 K CA 0.998 57.077 56.287 -0.347 0.000 0.964 723 K CB 0.334 32.576 32.500 -0.431 0.000 0.787 723 K HN 0.523 nan 8.250 nan 0.000 0.488 724 G N 0.214 108.782 108.800 -0.387 0.000 2.905 724 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.199 724 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.199 724 G C 0.311 175.101 174.900 -0.184 0.000 1.370 724 G CA -0.086 44.859 45.100 -0.258 0.000 0.966 724 G HN 0.236 nan 8.290 nan 0.000 0.522 725 F N 2.159 122.090 119.950 -0.033 0.000 2.234 725 F HA 0.834 5.359 4.527 -0.002 0.000 0.292 725 F C 0.546 176.303 175.800 -0.073 0.000 1.187 725 F CA -0.438 57.515 58.000 -0.078 0.000 1.128 725 F CB 0.113 39.026 39.000 -0.144 0.000 1.507 725 F HN 0.500 nan 8.300 nan 0.000 0.512 726 E N -0.937 119.376 120.200 0.188 0.000 2.433 726 E HA 0.594 4.939 4.350 -0.008 0.000 0.278 726 E C -2.083 174.490 176.600 -0.044 0.000 0.976 726 E CA -0.832 55.637 56.400 0.115 0.000 0.793 726 E CB 2.377 32.127 29.700 0.082 0.000 1.311 726 E HN 0.486 nan 8.360 nan 0.000 0.460 727 F N 0.208 120.237 119.950 0.132 0.000 2.563 727 F HA 0.554 5.074 4.527 -0.012 0.000 0.316 727 F C -0.019 175.826 175.800 0.074 0.000 1.076 727 F CA -0.810 57.252 58.000 0.105 0.000 0.921 727 F CB 2.546 41.605 39.000 0.097 0.000 1.209 727 F HN 0.231 nan 8.300 nan 0.000 0.462 728 R N 1.447 122.116 120.500 0.282 0.000 2.575 728 R HA 0.801 5.136 4.340 -0.008 0.000 0.293 728 R C -0.867 175.531 176.300 0.163 0.000 0.983 728 R CA -0.568 55.633 56.100 0.168 0.000 0.887 728 R CB 1.983 32.345 30.300 0.103 0.000 1.184 728 R HN 0.913 nan 8.270 nan 0.000 0.445 729 G N 2.106 110.974 108.800 0.114 0.000 2.342 729 G HA2 0.155 4.110 3.960 -0.008 0.000 0.297 729 G HA3 0.155 4.110 3.960 -0.008 0.000 0.297 729 G C -1.887 173.049 174.900 0.059 0.000 1.313 729 G CA -0.997 44.157 45.100 0.091 0.000 0.830 729 G HN 0.517 nan 8.290 nan 0.000 0.506 730 R N 0.018 120.545 120.500 0.046 0.000 2.221 730 R HA 0.507 4.842 4.340 -0.008 0.000 0.327 730 R C -0.410 175.906 176.300 0.027 0.000 1.033 730 R CA -0.662 55.456 56.100 0.031 0.000 0.887 730 R CB 0.785 31.100 30.300 0.025 0.000 1.057 730 R HN 0.462 nan 8.270 nan 0.000 0.455 731 L N 7.514 128.751 121.223 0.023 0.000 2.418 731 L HA 0.137 4.472 4.340 -0.008 0.000 0.274 731 L C 0.486 177.374 176.870 0.029 0.000 1.135 731 L CA 0.635 55.492 54.840 0.028 0.000 0.870 731 L CB 0.675 42.747 42.059 0.021 0.000 1.154 731 L HN 0.830 nan 8.230 nan 0.000 0.462 732 I N 1.724 122.314 120.570 0.033 0.000 4.240 732 I HA 0.664 4.829 4.170 -0.008 0.000 0.331 732 I C 0.521 176.655 176.117 0.029 0.000 1.381 732 I CA 0.039 61.352 61.300 0.023 0.000 1.136 732 I CB 0.285 38.290 38.000 0.009 0.000 1.137 732 I HN 0.612 nan 8.210 nan 0.000 0.411 733 G N 0.955 109.796 108.800 0.069 0.000 2.523 733 G HA2 0.553 4.508 3.960 -0.008 0.000 0.291 733 G HA3 0.553 4.508 3.960 -0.008 0.000 0.291 733 G C -1.815 173.185 174.900 0.167 0.000 1.450 733 G CA -0.285 44.846 45.100 0.053 0.000 0.790 733 G HN 0.405 nan 8.290 nan 0.000 0.496 734 Y N -1.187 119.110 120.300 -0.005 0.000 2.852 734 Y HA 0.733 5.277 4.550 -0.011 0.000 0.350 734 Y C -1.757 174.151 175.900 0.014 0.000 1.272 734 Y CA -0.842 57.261 58.100 0.005 0.000 1.086 734 Y CB 0.938 39.404 38.460 0.011 0.000 1.408 734 Y HN 0.958 nan 8.280 nan 0.000 0.447 735 D N -0.443 120.051 120.400 0.157 0.000 2.615 735 D HA 0.275 4.910 4.640 -0.008 0.000 0.267 735 D C -0.076 176.320 176.300 0.161 0.000 1.236 735 D CA -0.718 53.303 54.000 0.036 0.000 0.839 735 D CB 1.175 41.969 40.800 -0.011 0.000 1.380 735 D HN 0.791 nan 8.370 nan 0.000 0.433 736 I N -0.121 120.463 120.570 0.024 0.000 2.502 736 I HA -0.276 3.889 4.170 -0.008 0.000 0.258 736 I C 1.060 177.155 176.117 -0.036 0.000 1.172 736 I CA 1.141 62.429 61.300 -0.019 0.000 1.430 736 I CB -0.037 37.890 38.000 -0.123 0.000 1.086 736 I HN 0.396 nan 8.210 nan 0.000 0.440 737 H N 0.303 119.409 119.070 0.061 0.000 2.551 737 H HA 0.167 4.722 4.556 -0.002 0.000 0.266 737 H C 1.236 176.593 175.328 0.048 0.000 0.977 737 H CA 0.463 56.536 56.048 0.042 0.000 1.163 737 H CB 0.332 30.109 29.762 0.026 0.000 1.381 737 H HN 0.290 nan 8.280 nan 0.000 0.581 738 L N 0.246 121.576 121.223 0.179 0.000 4.406 738 L HA -0.220 4.115 4.340 -0.008 0.000 0.406 738 L C -0.372 176.570 176.870 0.121 0.000 1.133 738 L CA -0.002 54.919 54.840 0.135 0.000 0.974 738 L CB -1.416 40.694 42.059 0.085 0.000 2.152 738 L HN 0.289 nan 8.230 nan 0.000 0.736 739 N N 1.058 119.840 118.700 0.137 0.000 2.518 739 N HA 0.467 5.202 4.740 -0.008 0.000 0.266 739 N C 0.144 175.713 175.510 0.098 0.000 1.196 739 N CA 0.312 53.413 53.050 0.085 0.000 0.947 739 N CB 1.770 40.300 38.487 0.073 0.000 1.098 739 N HN 0.216 nan 8.380 nan 0.000 0.450 740 V N -1.057 118.888 119.914 0.051 0.000 2.914 740 V HA 0.693 4.808 4.120 -0.008 0.000 0.314 740 V C -0.233 175.863 176.094 0.003 0.000 1.084 740 V CA -0.872 61.465 62.300 0.062 0.000 0.963 740 V CB 1.884 33.734 31.823 0.045 0.000 1.025 740 V HN 0.218 nan 8.190 nan 0.000 0.432 741 V N 4.353 124.278 119.914 0.018 0.000 2.495 741 V HA 0.597 4.712 4.120 -0.008 0.000 0.298 741 V C -0.229 175.855 176.094 -0.016 0.000 1.031 741 V CA -0.411 61.876 62.300 -0.021 0.000 0.871 741 V CB 1.424 33.239 31.823 -0.014 0.000 0.988 741 V HN 0.826 nan 8.190 nan 0.000 0.432 742 L N 3.584 124.780 121.223 -0.045 0.000 2.354 742 L HA 0.937 5.272 4.340 -0.008 0.000 0.269 742 L C -0.054 176.816 176.870 0.001 0.000 1.005 742 L CA -0.738 54.092 54.840 -0.016 0.000 0.819 742 L CB 2.146 44.191 42.059 -0.023 0.000 1.311 742 L HN 0.716 nan 8.230 nan 0.000 0.423 743 A N 0.646 123.481 122.820 0.025 0.000 2.365 743 A HA 0.626 4.941 4.320 -0.008 0.000 0.318 743 A C -0.781 176.836 177.584 0.055 0.000 1.091 743 A CA -0.400 51.658 52.037 0.035 0.000 0.763 743 A CB 0.881 19.896 19.000 0.024 0.000 1.248 743 A HN 0.843 nan 8.150 nan 0.000 0.442 744 D N -0.410 120.030 120.400 0.067 0.000 2.812 744 D HA -0.120 4.515 4.640 -0.008 0.000 0.237 744 D C 0.204 176.561 176.300 0.096 0.000 1.162 744 D CA 1.649 55.691 54.000 0.069 0.000 0.740 744 D CB -1.228 39.599 40.800 0.045 0.000 1.000 744 D HN 1.062 nan 8.370 nan 0.000 0.416 745 A N 1.093 124.005 122.820 0.153 0.000 2.299 745 A HA 0.754 5.069 4.320 -0.008 0.000 0.332 745 A C 0.251 177.998 177.584 0.272 0.000 1.131 745 A CA -0.652 51.517 52.037 0.221 0.000 0.844 745 A CB 1.426 20.579 19.000 0.255 0.000 1.251 745 A HN 0.191 nan 8.150 nan 0.000 0.486 746 E N 0.947 121.315 120.200 0.280 0.000 2.314 746 E HA 0.508 4.853 4.350 -0.008 0.000 0.272 746 E C -1.050 175.628 176.600 0.131 0.000 0.884 746 E CA -0.741 55.764 56.400 0.175 0.000 0.753 746 E CB 1.736 31.465 29.700 0.050 0.000 1.213 746 E HN 0.647 nan 8.360 nan 0.000 0.432 747 M N 3.368 122.946 119.600 -0.036 0.000 2.211 747 M HA 0.339 4.814 4.480 -0.008 0.000 0.356 747 M C -1.259 174.859 176.300 -0.303 0.000 1.216 747 M CA -0.221 54.786 55.300 -0.488 0.000 1.134 747 M CB 0.437 32.755 32.600 -0.470 0.000 1.564 747 M HN 0.610 nan 8.290 nan 0.000 0.463 748 I N 4.877 125.268 120.570 -0.299 0.000 2.420 748 I HA 0.275 4.441 4.170 -0.008 0.000 0.282 748 I C -0.812 175.258 176.117 -0.080 0.000 1.019 748 I CA -0.427 60.792 61.300 -0.134 0.000 1.130 748 I CB 1.685 39.648 38.000 -0.062 0.000 1.262 748 I HN 0.668 nan 8.210 nan 0.000 0.454 749 Q N 5.268 125.025 119.800 -0.072 0.000 2.322 749 Q HA 0.243 4.579 4.340 -0.008 0.000 0.265 749 Q C -0.683 175.316 176.000 -0.002 0.000 0.985 749 Q CA -0.468 55.332 55.803 -0.007 0.000 0.849 749 Q CB 1.186 29.907 28.738 -0.029 0.000 1.274 749 Q HN 0.511 nan 8.270 nan 0.000 0.449 750 D N 3.135 123.546 120.400 0.017 0.000 2.708 750 D HA -0.226 4.409 4.640 -0.008 0.000 0.236 750 D C 0.612 176.912 176.300 -0.000 0.000 1.146 750 D CA 1.300 55.305 54.000 0.009 0.000 0.662 750 D CB -1.315 39.489 40.800 0.006 0.000 1.059 750 D HN 1.093 nan 8.370 nan 0.000 0.428 751 G N -0.308 108.492 108.800 -0.001 0.000 2.189 751 G HA2 -0.349 3.606 3.960 -0.008 0.000 0.267 751 G HA3 -0.349 3.606 3.960 -0.008 0.000 0.267 751 G C 0.080 174.972 174.900 -0.013 0.000 0.975 751 G CA 0.957 46.055 45.100 -0.004 0.000 0.644 751 G HN 0.547 nan 8.290 nan 0.000 0.537 752 E N -0.809 119.378 120.200 -0.022 0.000 2.244 752 E HA 0.551 4.896 4.350 -0.008 0.000 0.266 752 E C -0.213 176.356 176.600 -0.051 0.000 0.914 752 E CA -1.081 55.300 56.400 -0.031 0.000 0.794 752 E CB 2.545 32.228 29.700 -0.028 0.000 1.210 752 E HN 0.061 nan 8.360 nan 0.000 0.414 753 V N 3.023 122.906 119.914 -0.052 0.000 2.415 753 V HA -0.023 4.092 4.120 -0.008 0.000 0.267 753 V C 1.107 177.148 176.094 -0.089 0.000 1.042 753 V CA 0.108 62.365 62.300 -0.070 0.000 1.000 753 V CB 0.578 32.369 31.823 -0.054 0.000 1.015 753 V HN 0.683 nan 8.190 nan 0.000 0.478 754 V N 2.151 121.991 119.914 -0.123 0.000 3.471 754 V HA 0.431 4.546 4.120 -0.008 0.000 0.258 754 V C 0.554 176.559 176.094 -0.148 0.000 1.192 754 V CA 0.734 62.957 62.300 -0.128 0.000 1.116 754 V CB -0.274 31.459 31.823 -0.151 0.000 0.792 754 V HN 0.751 nan 8.190 nan 0.000 0.459 755 K N -0.337 119.957 120.400 -0.177 0.000 2.597 755 K HA 0.611 4.926 4.320 -0.008 0.000 0.282 755 K C -1.343 175.059 176.600 -0.331 0.000 0.975 755 K CA -0.736 55.388 56.287 -0.271 0.000 0.867 755 K CB 2.318 34.629 32.500 -0.315 0.000 1.465 755 K HN 0.225 nan 8.250 nan 0.000 0.417 756 R N 1.519 121.724 120.500 -0.491 0.000 2.686 756 R HA 0.482 4.817 4.340 -0.008 0.000 0.286 756 R C -1.550 174.409 176.300 -0.568 0.000 0.969 756 R CA -0.835 55.049 56.100 -0.361 0.000 0.898 756 R CB 1.594 31.796 30.300 -0.163 0.000 1.183 756 R HN 0.465 nan 8.270 nan 0.000 0.456 757 Y N -1.028 119.308 120.300 0.060 0.000 2.421 757 Y HA 0.276 4.823 4.550 -0.006 0.000 0.339 757 Y C 1.094 177.008 175.900 0.023 0.000 0.996 757 Y CA -0.892 57.230 58.100 0.038 0.000 1.046 757 Y CB 2.170 40.652 38.460 0.036 0.000 1.226 757 Y HN 0.847 nan 8.280 nan 0.000 0.445 758 G N 1.640 110.530 108.800 0.149 0.000 2.422 758 G HA2 -0.060 3.895 3.960 -0.008 0.000 0.218 758 G HA3 -0.060 3.895 3.960 -0.008 0.000 0.218 758 G C 0.104 175.051 174.900 0.079 0.000 1.140 758 G CA 0.533 45.685 45.100 0.087 0.000 0.775 758 G HN 0.412 nan 8.290 nan 0.000 0.545 759 K N -0.697 119.754 120.400 0.085 0.000 2.550 759 K HA 0.588 4.903 4.320 -0.008 0.000 0.252 759 K C -2.180 174.411 176.600 -0.015 0.000 0.943 759 K CA -0.711 55.594 56.287 0.029 0.000 0.806 759 K CB 1.954 34.462 32.500 0.013 0.000 1.289 759 K HN 0.048 nan 8.250 nan 0.000 0.435 760 I N 3.746 124.259 120.570 -0.095 0.000 2.692 760 I HA 0.371 4.536 4.170 -0.008 0.000 0.293 760 I C -1.480 174.507 176.117 -0.217 0.000 1.200 760 I CA -0.962 60.200 61.300 -0.230 0.000 1.036 760 I CB 2.055 39.761 38.000 -0.491 0.000 1.258 760 I HN 0.324 nan 8.210 nan 0.000 0.421 761 V N 7.946 127.743 119.914 -0.195 0.000 2.394 761 V HA 0.455 4.570 4.120 -0.008 0.000 0.282 761 V C -0.018 175.971 176.094 -0.175 0.000 1.031 761 V CA -0.348 61.865 62.300 -0.144 0.000 0.881 761 V CB 1.429 33.200 31.823 -0.087 0.000 0.982 761 V HN 0.433 nan 8.190 nan 0.000 0.451 762 I N 5.324 125.801 120.570 -0.155 0.000 2.355 762 I HA 0.447 4.612 4.170 -0.008 0.000 0.288 762 I C 0.469 176.553 176.117 -0.055 0.000 0.999 762 I CA -0.582 60.635 61.300 -0.139 0.000 1.163 762 I CB 1.333 39.227 38.000 -0.176 0.000 1.316 762 I HN 0.504 nan 8.210 nan 0.000 0.454 763 R N 4.072 124.548 120.500 -0.038 0.000 2.484 763 R HA 0.084 4.419 4.340 -0.008 0.000 0.293 763 R C 1.405 177.707 176.300 0.003 0.000 1.023 763 R CA 0.078 56.169 56.100 -0.016 0.000 1.037 763 R CB 0.484 30.769 30.300 -0.025 0.000 0.951 763 R HN 0.912 nan 8.270 nan 0.000 0.418 764 G N 2.123 110.939 108.800 0.025 0.000 2.501 764 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.220 764 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.220 764 G C 0.989 175.902 174.900 0.022 0.000 1.114 764 G CA 0.483 45.607 45.100 0.038 0.000 0.757 764 G HN 0.617 nan 8.290 nan 0.000 0.559 765 D N 1.300 121.701 120.400 0.002 0.000 2.149 765 D HA -0.099 4.536 4.640 -0.008 0.000 0.198 765 D C 1.962 178.260 176.300 -0.003 0.000 0.990 765 D CA 1.027 55.022 54.000 -0.009 0.000 0.839 765 D CB -0.271 40.513 40.800 -0.027 0.000 0.948 765 D HN 0.431 nan 8.370 nan 0.000 0.460 766 N N -0.978 117.725 118.700 0.005 0.000 2.398 766 N HA 0.067 4.802 4.740 -0.008 0.000 0.188 766 N C -0.298 175.220 175.510 0.013 0.000 1.122 766 N CA -0.116 52.938 53.050 0.007 0.000 0.866 766 N CB 0.892 39.395 38.487 0.027 0.000 0.970 766 N HN -0.037 nan 8.380 nan 0.000 0.462 767 V N 1.169 121.095 119.914 0.020 0.000 2.607 767 V HA 0.121 4.236 4.120 -0.008 0.000 0.289 767 V C 0.929 177.031 176.094 0.013 0.000 1.053 767 V CA -0.367 61.949 62.300 0.027 0.000 0.996 767 V CB 1.763 33.606 31.823 0.034 0.000 0.995 767 V HN 0.127 nan 8.190 nan 0.000 0.476 768 L N 3.859 125.090 121.223 0.013 0.000 2.433 768 L HA 0.754 5.089 4.340 -0.008 0.000 0.200 768 L C 0.638 177.514 176.870 0.009 0.000 1.059 768 L CA 1.420 56.262 54.840 0.004 0.000 0.835 768 L CB 0.299 42.354 42.059 -0.005 0.000 1.076 768 L HN 0.793 nan 8.230 nan 0.000 0.481 769 A N -0.907 121.924 122.820 0.018 0.000 2.586 769 A HA 0.688 5.003 4.320 -0.008 0.000 0.290 769 A C -1.662 175.937 177.584 0.025 0.000 1.086 769 A CA -0.450 51.597 52.037 0.016 0.000 0.665 769 A CB 0.877 19.884 19.000 0.012 0.000 1.279 769 A HN 0.010 nan 8.150 nan 0.000 0.423 770 I N 0.709 121.288 120.570 0.015 0.000 2.548 770 I HA 0.452 4.617 4.170 -0.008 0.000 0.287 770 I C -0.291 175.830 176.117 0.007 0.000 1.103 770 I CA -0.320 60.990 61.300 0.016 0.000 1.049 770 I CB 2.228 40.228 38.000 0.001 0.000 1.232 770 I HN 0.466 nan 8.210 nan 0.000 0.429 771 S N 7.142 122.852 115.700 0.016 0.000 2.530 771 S HA 0.572 5.037 4.470 -0.008 0.000 0.322 771 S C -2.588 172.018 174.600 0.010 0.000 1.085 771 S CA -1.525 56.681 58.200 0.010 0.000 1.096 771 S CB 1.180 64.389 63.200 0.015 0.000 0.988 771 S HN 0.200 nan 8.310 nan 0.000 0.466 772 P HA 0.265 nan 4.420 nan 0.000 0.264 772 P C -0.236 177.067 177.300 0.006 0.000 1.193 772 P CA 0.807 63.907 63.100 -0.001 0.000 0.763 772 P CB 0.503 32.198 31.700 -0.008 0.000 0.810 773 T N 0.000 114.560 114.554 0.009 0.000 0.000 773 T HA 0.000 4.345 4.350 -0.008 0.000 0.000 773 T CA 0.000 62.107 62.100 0.012 0.000 0.000 773 T CB 0.000 68.873 68.868 0.009 0.000 0.000 773 T HN 0.000 nan 8.240 nan 0.000 0.000