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 3ose_1_A DATA FIRST_RESID 696 DATA SEQUENCE KPRSLRFTWS MKTTSSMDPN DMMREIRKVL DANNCDYEQK ERFLLFCVHG DATA SEQUENCE DARQDSLVQW EMEVCKLPRL SLNGVRFKRI SGTSIAFKNI ASKIANELKL 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 696 K HA 0.000 nan 4.320 nan 0.000 0.191 696 K C 0.000 176.591 176.600 -0.015 0.000 0.988 696 K CA 0.000 56.336 56.287 0.082 0.000 0.838 696 K CB 0.000 32.507 32.500 0.011 0.000 1.064 697 P HA 0.336 nan 4.420 nan 0.000 0.271 697 P C -0.422 176.790 177.300 -0.148 0.000 1.218 697 P CA -0.557 62.282 63.100 -0.434 0.000 0.780 697 P CB 0.464 31.750 31.700 -0.690 0.000 0.901 698 R N 0.922 121.387 120.500 -0.059 0.000 2.623 698 R HA 0.187 4.527 4.340 -0.000 0.000 0.271 698 R C 0.014 176.295 176.300 -0.032 0.000 1.043 698 R CA 0.225 56.313 56.100 -0.019 0.000 1.083 698 R CB 0.129 30.437 30.300 0.013 0.000 0.974 698 R HN 0.473 nan 8.270 nan 0.000 0.436 699 S N 2.779 118.470 115.700 -0.014 0.000 2.489 699 S HA 0.290 4.760 4.470 -0.000 0.000 0.277 699 S C -0.352 174.257 174.600 0.015 0.000 1.230 699 S CA -0.563 57.634 58.200 -0.005 0.000 1.053 699 S CB 0.665 63.864 63.200 -0.002 0.000 0.955 699 S HN 0.321 nan 8.310 nan 0.000 0.488 700 L N 3.188 124.428 121.223 0.027 0.000 2.354 700 L HA 0.560 4.900 4.340 -0.000 0.000 0.269 700 L C 0.069 176.980 176.870 0.069 0.000 1.005 700 L CA -0.846 54.020 54.840 0.044 0.000 0.819 700 L CB 1.503 43.589 42.059 0.044 0.000 1.311 700 L HN 0.544 nan 8.230 nan 0.000 0.423 701 R N 2.737 123.278 120.500 0.068 0.000 2.491 701 R HA 0.124 4.464 4.340 -0.000 0.000 0.283 701 R C -0.839 175.536 176.300 0.126 0.000 1.072 701 R CA -0.265 55.894 56.100 0.097 0.000 1.048 701 R CB 0.420 30.763 30.300 0.071 0.000 0.983 701 R HN 0.558 nan 8.270 nan 0.000 0.450 702 F N 4.702 124.677 119.950 0.041 0.000 2.543 702 F HA 0.115 4.641 4.527 -0.001 0.000 0.375 702 F C -0.017 175.829 175.800 0.076 0.000 1.075 702 F CA 0.680 58.712 58.000 0.053 0.000 1.225 702 F CB 0.668 39.699 39.000 0.051 0.000 1.099 702 F HN 0.631 nan 8.300 nan 0.000 0.561 703 T N 2.868 116.982 114.554 -0.733 0.000 2.887 703 T HA 0.106 4.456 4.350 -0.000 0.000 0.292 703 T C 0.441 174.710 174.700 -0.719 0.000 1.087 703 T CA -0.829 60.971 62.100 -0.501 0.000 1.009 703 T CB 0.881 69.645 68.868 -0.174 0.000 1.203 703 T HN 0.893 nan 8.240 nan 0.000 0.518 704 W N 1.263 122.300 121.300 -0.439 0.000 2.392 704 W HA -0.188 4.472 4.660 0.000 0.000 0.279 704 W C 1.945 178.331 176.519 -0.222 0.000 1.225 704 W CA 1.599 58.774 57.345 -0.283 0.000 1.233 704 W CB -0.286 29.106 29.460 -0.114 0.000 1.122 704 W HN 0.906 nan 8.180 nan 0.000 0.561 705 S N 0.676 116.242 115.700 -0.224 0.000 2.419 705 S HA -0.220 4.250 4.470 -0.000 0.000 0.233 705 S C 1.061 175.513 174.600 -0.246 0.000 1.016 705 S CA 0.667 58.733 58.200 -0.224 0.000 0.974 705 S CB -0.592 62.565 63.200 -0.072 0.000 0.786 705 S HN 0.158 nan 8.310 nan 0.000 0.492 706 M N 2.957 122.377 119.600 -0.301 0.000 2.429 706 M HA 0.296 4.776 4.480 -0.000 0.000 0.334 706 M C -0.127 176.134 176.300 -0.064 0.000 1.560 706 M CA -0.386 54.834 55.300 -0.134 0.000 1.291 706 M CB 0.223 32.765 32.600 -0.096 0.000 1.754 706 M HN 0.209 nan 8.290 nan 0.000 0.456 707 K N 1.020 121.376 120.400 -0.074 0.000 2.402 707 K HA 0.336 4.656 4.320 -0.000 0.000 0.204 707 K C -0.477 176.111 176.600 -0.020 0.000 1.056 707 K CA -0.071 56.154 56.287 -0.105 0.000 1.069 707 K CB -0.073 32.286 32.500 -0.235 0.000 0.888 707 K HN 0.451 nan 8.250 nan 0.000 0.546 708 T N 1.950 116.538 114.554 0.057 0.000 3.064 708 T HA 0.330 4.680 4.350 -0.000 0.000 0.367 708 T C -0.793 173.962 174.700 0.092 0.000 1.202 708 T CA -0.737 61.415 62.100 0.087 0.000 1.133 708 T CB 1.006 69.984 68.868 0.183 0.000 1.074 708 T HN 0.371 nan 8.240 nan 0.000 0.519 709 T N -0.565 114.028 114.554 0.064 0.000 2.942 709 T HA 0.870 5.220 4.350 -0.000 0.000 0.289 709 T C -0.368 174.350 174.700 0.030 0.000 1.044 709 T CA -0.983 61.148 62.100 0.053 0.000 1.023 709 T CB 2.161 71.056 68.868 0.045 0.000 1.123 709 T HN 0.357 nan 8.240 nan 0.000 0.512 710 S N -0.621 115.090 115.700 0.019 0.000 2.543 710 S HA 0.481 4.951 4.470 -0.000 0.000 0.274 710 S C 0.383 174.983 174.600 -0.000 0.000 1.149 710 S CA -0.149 58.057 58.200 0.010 0.000 0.866 710 S CB 1.337 64.547 63.200 0.016 0.000 1.111 710 S HN 1.183 nan 8.310 nan 0.000 0.457 711 S N 2.988 118.686 115.700 -0.003 0.000 2.577 711 S HA 0.366 4.836 4.470 -0.000 0.000 0.219 711 S C 0.670 175.266 174.600 -0.005 0.000 0.962 711 S CA -0.347 57.849 58.200 -0.007 0.000 0.921 711 S CB -0.439 62.757 63.200 -0.008 0.000 0.789 711 S HN 0.664 nan 8.310 nan 0.000 0.497 712 M N 2.711 122.310 119.600 -0.000 0.000 2.245 712 M HA 0.137 4.617 4.480 -0.000 0.000 0.330 712 M C 0.480 176.781 176.300 0.002 0.000 1.098 712 M CA -0.002 55.300 55.300 0.004 0.000 1.172 712 M CB 0.215 32.821 32.600 0.011 0.000 1.467 712 M HN 0.250 nan 8.290 nan 0.000 0.454 713 D N 2.925 123.330 120.400 0.009 0.000 2.488 713 D HA -0.009 4.631 4.640 -0.000 0.000 0.238 713 D C -1.895 174.421 176.300 0.028 0.000 1.138 713 D CA -1.052 52.957 54.000 0.014 0.000 0.873 713 D CB 1.142 41.958 40.800 0.027 0.000 1.183 713 D HN 0.254 nan 8.370 nan 0.000 0.458 714 P HA -0.107 nan 4.420 nan 0.000 0.218 714 P C 0.558 178.003 177.300 0.242 0.000 1.148 714 P CA 1.301 64.418 63.100 0.027 0.000 0.822 714 P CB 0.210 31.764 31.700 -0.243 0.000 0.784 715 N N -0.992 117.860 118.700 0.253 0.000 2.188 715 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 715 N C 1.319 176.885 175.510 0.092 0.000 1.018 715 N CA 0.978 54.145 53.050 0.195 0.000 0.858 715 N CB -0.462 38.102 38.487 0.129 0.000 0.989 715 N HN 0.090 nan 8.380 nan 0.000 0.426 716 D N 0.497 120.938 120.400 0.069 0.000 2.144 716 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 716 D C 1.820 178.141 176.300 0.035 0.000 0.978 716 D CA 0.909 54.932 54.000 0.039 0.000 0.833 716 D CB -0.086 40.731 40.800 0.029 0.000 0.961 716 D HN 0.337 nan 8.370 nan 0.000 0.470 717 M N -0.309 119.320 119.600 0.048 0.000 2.117 717 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 717 M C 2.124 178.441 176.300 0.028 0.000 1.065 717 M CA 1.112 56.435 55.300 0.038 0.000 1.114 717 M CB -0.139 32.486 32.600 0.040 0.000 1.361 717 M HN -0.017 nan 8.290 nan 0.000 0.408 718 M N -0.755 118.877 119.600 0.054 0.000 2.159 718 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 718 M C 2.406 178.671 176.300 -0.057 0.000 1.063 718 M CA 1.494 56.793 55.300 -0.003 0.000 1.110 718 M CB -1.277 31.325 32.600 0.002 0.000 1.374 718 M HN 0.260 nan 8.290 nan 0.000 0.411 719 R N 0.349 120.833 120.500 -0.026 0.000 2.081 719 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 719 R C 2.024 178.305 176.300 -0.032 0.000 1.131 719 R CA 2.072 58.153 56.100 -0.031 0.000 0.960 719 R CB -0.753 29.543 30.300 -0.008 0.000 0.856 719 R HN 0.562 nan 8.270 nan 0.000 0.436 720 E N 0.376 120.566 120.200 -0.016 0.000 2.072 720 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 720 E C 1.995 178.582 176.600 -0.021 0.000 0.985 720 E CA 2.090 58.486 56.400 -0.007 0.000 0.801 720 E CB -0.461 29.244 29.700 0.008 0.000 0.750 720 E HN 0.628 nan 8.360 nan 0.000 0.452 721 I N 0.284 120.827 120.570 -0.046 0.000 2.127 721 I HA -0.299 3.870 4.170 -0.000 0.000 0.241 721 I C 2.611 178.639 176.117 -0.150 0.000 1.075 721 I CA 1.477 62.730 61.300 -0.078 0.000 1.334 721 I CB -0.285 37.649 38.000 -0.109 0.000 1.040 721 I HN 0.077 nan 8.210 nan 0.000 0.405 722 R N 0.572 120.922 120.500 -0.249 0.000 2.096 722 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 722 R C 2.319 178.573 176.300 -0.077 0.000 1.127 722 R CA 1.372 57.240 56.100 -0.387 0.000 0.968 722 R CB -0.334 29.718 30.300 -0.412 0.000 0.861 722 R HN 0.353 nan 8.270 nan 0.000 0.440 723 K N 0.838 121.223 120.400 -0.026 0.000 2.026 723 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 723 K C 1.898 178.530 176.600 0.054 0.000 1.048 723 K CA 1.412 57.718 56.287 0.031 0.000 0.929 723 K CB 0.059 32.571 32.500 0.021 0.000 0.713 723 K HN -0.015 nan 8.250 nan 0.000 0.439 724 V N 1.740 121.680 119.914 0.042 0.000 2.427 724 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 724 V C 2.317 178.475 176.094 0.107 0.000 1.051 724 V CA 1.420 63.760 62.300 0.067 0.000 1.048 724 V CB -0.340 31.521 31.823 0.065 0.000 0.666 724 V HN 0.308 nan 8.190 nan 0.000 0.456 725 L N -0.235 121.057 121.223 0.115 0.000 2.017 725 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 725 L C 2.421 179.439 176.870 0.247 0.000 1.073 725 L CA 1.670 56.635 54.840 0.208 0.000 0.745 725 L CB -0.805 41.378 42.059 0.207 0.000 0.894 725 L HN 0.312 nan 8.230 nan 0.000 0.432 726 D N 0.345 120.892 120.400 0.245 0.000 2.116 726 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 726 D C 2.207 178.589 176.300 0.137 0.000 0.998 726 D CA 1.657 55.774 54.000 0.195 0.000 0.836 726 D CB -0.146 40.752 40.800 0.165 0.000 0.951 726 D HN 0.337 nan 8.370 nan 0.000 0.449 727 A N 0.461 123.351 122.820 0.115 0.000 2.019 727 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 727 A C 1.683 179.328 177.584 0.101 0.000 1.164 727 A CA 1.042 53.133 52.037 0.090 0.000 0.644 727 A CB -0.214 18.828 19.000 0.070 0.000 0.805 727 A HN 0.168 nan 8.150 nan 0.000 0.449 728 N N -0.119 118.661 118.700 0.133 0.000 2.251 728 N HA -0.022 4.718 4.740 -0.000 0.000 0.217 728 N C -0.112 175.548 175.510 0.250 0.000 1.124 728 N CA 0.166 53.310 53.050 0.155 0.000 0.843 728 N CB 0.136 38.693 38.487 0.118 0.000 1.024 728 N HN 0.432 nan 8.380 nan 0.000 0.501 729 N N 0.756 119.578 118.700 0.204 0.000 2.725 729 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 729 N C -1.320 174.357 175.510 0.277 0.000 1.031 729 N CA 0.347 53.509 53.050 0.187 0.000 0.720 729 N CB -1.807 36.756 38.487 0.127 0.000 0.930 729 N HN 0.197 nan 8.380 nan 0.000 0.543 730 C N 0.775 120.262 119.300 0.313 0.000 2.295 730 C HA 0.419 4.879 4.460 -0.000 0.000 0.331 730 C C 0.383 175.473 174.990 0.166 0.000 1.280 730 C CA -1.185 58.030 59.018 0.329 0.000 1.746 730 C CB 0.699 28.683 27.740 0.407 0.000 2.328 730 C HN 0.370 nan 8.230 nan 0.000 0.521 731 D N 1.364 121.790 120.400 0.042 0.000 2.329 731 D HA 0.458 5.098 4.640 -0.000 0.000 0.246 731 D C -0.674 175.560 176.300 -0.109 0.000 1.111 731 D CA 0.367 54.277 54.000 -0.150 0.000 0.941 731 D CB 0.816 41.538 40.800 -0.130 0.000 1.169 731 D HN 0.687 nan 8.370 nan 0.000 0.441 732 Y N -2.185 118.077 120.300 -0.063 0.000 2.470 732 Y HA 0.515 5.065 4.550 0.000 0.000 0.341 732 Y C -0.473 175.393 175.900 -0.057 0.000 1.021 732 Y CA -1.175 56.870 58.100 -0.091 0.000 1.025 732 Y CB 0.889 39.287 38.460 -0.104 0.000 1.266 732 Y HN 0.065 nan 8.280 nan 0.000 0.448 733 E N 1.849 122.098 120.200 0.082 0.000 2.227 733 E HA 0.216 4.566 4.350 -0.000 0.000 0.282 733 E C -1.037 175.588 176.600 0.042 0.000 1.015 733 E CA -1.090 55.328 56.400 0.030 0.000 0.823 733 E CB 1.362 31.062 29.700 0.001 0.000 1.081 733 E HN 0.545 nan 8.360 nan 0.000 0.396 734 Q N 3.369 123.180 119.800 0.017 0.000 2.534 734 Q HA 0.008 4.348 4.340 -0.000 0.000 0.223 734 Q C 0.297 176.232 176.000 -0.107 0.000 1.239 734 Q CA 0.192 55.982 55.803 -0.022 0.000 0.936 734 Q CB 0.181 28.913 28.738 -0.010 0.000 1.457 734 Q HN 0.304 nan 8.270 nan 0.000 0.547 735 K N 1.855 122.152 120.400 -0.172 0.000 2.062 735 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 735 K C -0.122 176.365 176.600 -0.188 0.000 1.051 735 K CA 1.182 57.300 56.287 -0.282 0.000 0.941 735 K CB 0.367 32.531 32.500 -0.560 0.000 0.719 735 K HN 0.591 nan 8.250 nan 0.000 0.440 736 E N -1.281 118.836 120.200 -0.139 0.000 2.459 736 E HA 0.258 4.608 4.350 -0.000 0.000 0.275 736 E C 0.413 176.926 176.600 -0.146 0.000 0.987 736 E CA -0.641 55.696 56.400 -0.106 0.000 0.828 736 E CB 1.721 31.391 29.700 -0.049 0.000 1.428 736 E HN -0.152 nan 8.360 nan 0.000 0.457 737 R N 0.261 120.634 120.500 -0.211 0.000 2.105 737 R HA -0.099 4.241 4.340 -0.000 0.000 0.239 737 R C 0.433 176.341 176.300 -0.653 0.000 1.135 737 R CA 1.732 57.546 56.100 -0.476 0.000 0.967 737 R CB 0.013 29.922 30.300 -0.653 0.000 0.861 737 R HN 0.428 nan 8.270 nan 0.000 0.442 738 F N -0.345 119.583 119.950 -0.037 0.000 2.735 738 F HA 0.306 4.832 4.527 -0.001 0.000 0.304 738 F C -0.555 175.222 175.800 -0.038 0.000 1.119 738 F CA -0.562 57.415 58.000 -0.038 0.000 1.280 738 F CB 0.802 39.787 39.000 -0.025 0.000 0.994 738 F HN -0.069 nan 8.300 nan 0.000 0.520 739 L N 1.448 122.704 121.223 0.054 0.000 2.409 739 L HA 0.661 5.001 4.340 -0.000 0.000 0.272 739 L C -1.406 175.472 176.870 0.013 0.000 0.980 739 L CA -0.686 54.184 54.840 0.051 0.000 0.826 739 L CB 1.466 43.557 42.059 0.054 0.000 1.268 739 L HN -0.041 nan 8.230 nan 0.000 0.407 740 L N 4.676 125.928 121.223 0.048 0.000 2.346 740 L HA 0.526 4.866 4.340 -0.000 0.000 0.276 740 L C -1.129 175.885 176.870 0.240 0.000 1.006 740 L CA -0.574 54.301 54.840 0.060 0.000 0.817 740 L CB 1.804 43.829 42.059 -0.057 0.000 1.272 740 L HN 0.425 nan 8.230 nan 0.000 0.421 741 F N 1.572 121.453 119.950 -0.116 0.000 2.361 741 F HA 0.352 4.879 4.527 -0.000 0.000 0.364 741 F C 0.186 175.847 175.800 -0.231 0.000 1.120 741 F CA -1.075 56.831 58.000 -0.157 0.000 1.102 741 F CB 1.030 39.978 39.000 -0.086 0.000 1.183 741 F HN 0.372 nan 8.300 nan 0.000 0.476 742 C N 3.501 122.562 119.300 -0.399 0.000 2.366 742 C HA 0.836 5.296 4.460 -0.000 0.000 0.345 742 C C 0.083 174.721 174.990 -0.586 0.000 1.209 742 C CA -1.090 57.518 59.018 -0.683 0.000 2.050 742 C CB 1.575 28.342 27.740 -1.623 0.000 2.359 742 C HN 0.613 nan 8.230 nan 0.000 0.527 743 V N 3.206 122.950 119.914 -0.283 0.000 2.808 743 V HA 0.604 4.724 4.120 -0.000 0.000 0.308 743 V C -1.242 175.006 176.094 0.256 0.000 1.099 743 V CA -0.111 62.214 62.300 0.042 0.000 0.920 743 V CB 1.759 33.608 31.823 0.043 0.000 1.014 743 V HN 1.004 nan 8.190 nan 0.000 0.425 744 H N 4.068 123.339 119.070 0.335 0.000 2.895 744 H HA 0.733 5.290 4.556 0.001 0.000 0.373 744 H C 0.002 175.444 175.328 0.191 0.000 1.174 744 H CA 0.630 56.853 56.048 0.290 0.000 1.144 744 H CB 2.344 32.356 29.762 0.418 0.000 1.793 744 H HN 1.435 nan 8.280 nan 0.000 0.551 745 G N 2.759 111.301 108.800 -0.430 0.000 2.627 745 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.214 745 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.214 745 G C -1.217 173.627 174.900 -0.093 0.000 1.331 745 G CA -0.079 44.884 45.100 -0.228 0.000 0.891 745 G HN 0.694 nan 8.290 nan 0.000 0.539 746 D N -0.018 120.359 120.400 -0.038 0.000 2.492 746 D HA 0.682 5.322 4.640 -0.000 0.000 0.248 746 D C 1.149 177.451 176.300 0.004 0.000 1.101 746 D CA 0.517 54.505 54.000 -0.021 0.000 0.840 746 D CB 1.273 42.059 40.800 -0.023 0.000 1.209 746 D HN 1.007 nan 8.370 nan 0.000 0.524 747 A N 4.753 127.578 122.820 0.008 0.000 2.019 747 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 747 A C 1.750 179.342 177.584 0.013 0.000 1.164 747 A CA 0.974 53.021 52.037 0.016 0.000 0.644 747 A CB -0.097 18.912 19.000 0.015 0.000 0.805 747 A HN 0.522 nan 8.150 nan 0.000 0.449 748 R N -0.573 119.931 120.500 0.007 0.000 2.299 748 R HA 0.106 4.446 4.340 -0.000 0.000 0.197 748 R C 0.367 176.672 176.300 0.008 0.000 0.971 748 R CA 0.410 56.514 56.100 0.006 0.000 1.030 748 R CB -0.125 30.177 30.300 0.003 0.000 0.932 748 R HN 0.582 nan 8.270 nan 0.000 0.477 749 Q N 0.323 120.129 119.800 0.010 0.000 3.018 749 Q HA 0.095 4.435 4.340 -0.000 0.000 0.209 749 Q C 0.461 176.473 176.000 0.020 0.000 1.036 749 Q CA -0.215 55.595 55.803 0.013 0.000 0.886 749 Q CB 0.205 28.949 28.738 0.011 0.000 2.058 749 Q HN 0.055 nan 8.270 nan 0.000 0.452 750 D N -1.334 119.081 120.400 0.024 0.000 2.368 750 D HA 0.014 4.654 4.640 -0.000 0.000 0.218 750 D C 0.731 177.058 176.300 0.045 0.000 1.112 750 D CA 0.195 54.214 54.000 0.031 0.000 0.834 750 D CB -0.005 40.811 40.800 0.026 0.000 0.953 750 D HN 0.283 nan 8.370 nan 0.000 0.505 751 S N -0.724 115.005 115.700 0.048 0.000 2.539 751 S HA 0.161 4.631 4.470 -0.000 0.000 0.221 751 S C 0.585 175.246 174.600 0.102 0.000 0.987 751 S CA -0.670 57.574 58.200 0.072 0.000 0.929 751 S CB -0.173 63.061 63.200 0.056 0.000 0.832 751 S HN 0.153 nan 8.310 nan 0.000 0.492 752 L N 3.179 124.453 121.223 0.084 0.000 2.477 752 L HA 0.424 4.764 4.340 -0.000 0.000 0.272 752 L C -0.892 176.073 176.870 0.160 0.000 1.157 752 L CA 0.253 55.158 54.840 0.108 0.000 0.889 752 L CB 0.745 42.849 42.059 0.074 0.000 1.158 752 L HN 0.145 nan 8.230 nan 0.000 0.473 753 V N 5.449 125.515 119.914 0.253 0.000 2.588 753 V HA 0.492 4.612 4.120 -0.000 0.000 0.304 753 V C -0.458 175.914 176.094 0.464 0.000 1.042 753 V CA -0.701 61.800 62.300 0.336 0.000 0.877 753 V CB 1.844 33.883 31.823 0.360 0.000 0.996 753 V HN 0.765 nan 8.190 nan 0.000 0.425 754 Q N 3.533 123.559 119.800 0.378 0.000 2.365 754 Q HA 0.736 5.076 4.340 -0.000 0.000 0.269 754 Q C -1.321 174.924 176.000 0.408 0.000 1.061 754 Q CA -0.603 55.382 55.803 0.303 0.000 0.816 754 Q CB 2.947 31.731 28.738 0.077 0.000 1.325 754 Q HN 0.832 nan 8.270 nan 0.000 0.446 755 W N 0.096 121.395 121.300 -0.001 0.000 3.146 755 W HA 0.505 5.165 4.660 -0.001 0.000 0.319 755 W C -1.402 175.062 176.519 -0.092 0.000 1.258 755 W CA -0.829 56.506 57.345 -0.017 0.000 1.189 755 W CB 0.806 30.438 29.460 0.286 0.000 1.412 755 W HN 0.354 nan 8.180 nan 0.000 0.567 756 E N 2.407 122.579 120.200 -0.046 0.000 2.266 756 E HA 0.497 4.847 4.350 -0.000 0.000 0.277 756 E C -0.573 176.028 176.600 0.002 0.000 1.018 756 E CA -0.879 55.450 56.400 -0.119 0.000 0.840 756 E CB 1.655 31.317 29.700 -0.063 0.000 1.082 756 E HN 0.397 nan 8.360 nan 0.000 0.395 757 M N 2.188 121.728 119.600 -0.100 0.000 2.326 757 M HA 0.314 4.794 4.480 -0.000 0.000 0.306 757 M C -0.780 175.471 176.300 -0.081 0.000 1.054 757 M CA -0.419 54.767 55.300 -0.192 0.000 0.922 757 M CB 2.283 34.679 32.600 -0.340 0.000 1.632 757 M HN 0.441 nan 8.290 nan 0.000 0.436 758 E N 2.377 122.542 120.200 -0.059 0.000 2.275 758 E HA 0.507 4.857 4.350 -0.000 0.000 0.270 758 E C -1.733 174.875 176.600 0.013 0.000 0.882 758 E CA -0.657 55.755 56.400 0.020 0.000 0.758 758 E CB 2.481 32.216 29.700 0.059 0.000 1.195 758 E HN 0.472 nan 8.360 nan 0.000 0.419 759 V N 4.205 124.152 119.914 0.056 0.000 2.461 759 V HA 0.267 4.387 4.120 -0.000 0.000 0.275 759 V C -0.120 175.935 176.094 -0.065 0.000 1.047 759 V CA -0.238 62.068 62.300 0.010 0.000 0.955 759 V CB 0.719 32.579 31.823 0.061 0.000 0.988 759 V HN 0.787 nan 8.190 nan 0.000 0.471 760 C N 4.958 124.217 119.300 -0.069 0.000 2.913 760 C HA 0.632 5.092 4.460 -0.000 0.000 0.322 760 C C -0.245 174.690 174.990 -0.090 0.000 1.292 760 C CA -1.383 57.587 59.018 -0.080 0.000 1.649 760 C CB 2.244 29.977 27.740 -0.011 0.000 2.139 760 C HN 0.693 nan 8.230 nan 0.000 0.475 761 K N 1.381 121.731 120.400 -0.084 0.000 2.130 761 K HA 0.590 4.910 4.320 -0.000 0.000 0.268 761 K C -1.113 175.483 176.600 -0.006 0.000 0.983 761 K CA -0.094 56.159 56.287 -0.057 0.000 0.893 761 K CB 0.848 33.309 32.500 -0.065 0.000 1.066 761 K HN 0.566 nan 8.250 nan 0.000 0.450 762 L N 4.501 125.730 121.223 0.010 0.000 2.502 762 L HA 0.224 4.564 4.340 -0.000 0.000 0.247 762 L C -1.737 175.145 176.870 0.020 0.000 1.180 762 L CA -1.672 53.194 54.840 0.044 0.000 0.956 762 L CB 1.360 43.468 42.059 0.082 0.000 1.282 762 L HN 0.278 nan 8.230 nan 0.000 0.470 763 P HA -0.129 nan 4.420 nan 0.000 0.218 763 P C 1.323 178.624 177.300 0.001 0.000 1.148 763 P CA 1.035 64.136 63.100 0.003 0.000 0.822 763 P CB 0.135 31.838 31.700 0.005 0.000 0.784 764 R N -0.828 119.680 120.500 0.013 0.000 2.285 764 R HA 0.081 4.421 4.340 -0.000 0.000 0.213 764 R C 1.667 177.947 176.300 -0.033 0.000 1.068 764 R CA 0.784 56.885 56.100 0.003 0.000 1.004 764 R CB -0.668 29.649 30.300 0.028 0.000 0.873 764 R HN 0.353 nan 8.270 nan 0.000 0.467 765 L N -0.133 121.062 121.223 -0.047 0.000 2.766 765 L HA 0.148 4.488 4.340 -0.000 0.000 0.242 765 L C 0.146 176.983 176.870 -0.057 0.000 1.136 765 L CA -0.106 54.682 54.840 -0.088 0.000 0.933 765 L CB 0.264 42.237 42.059 -0.142 0.000 1.241 765 L HN -0.049 nan 8.230 nan 0.000 0.522 766 S N 1.143 116.822 115.700 -0.034 0.000 3.614 766 S HA -0.156 4.314 4.470 -0.000 0.000 0.360 766 S C -0.073 174.511 174.600 -0.027 0.000 1.023 766 S CA 0.718 58.902 58.200 -0.027 0.000 1.114 766 S CB -1.525 61.659 63.200 -0.026 0.000 0.907 766 S HN 0.318 nan 8.310 nan 0.000 0.470 767 L N -0.353 120.855 121.223 -0.024 0.000 2.403 767 L HA 0.534 4.874 4.340 -0.000 0.000 0.253 767 L C 0.135 176.997 176.870 -0.012 0.000 1.045 767 L CA -1.086 53.742 54.840 -0.019 0.000 0.845 767 L CB 1.792 43.839 42.059 -0.020 0.000 1.447 767 L HN 0.116 nan 8.230 nan 0.000 0.411 768 N N -1.136 117.556 118.700 -0.012 0.000 2.477 768 N HA 0.757 5.497 4.740 -0.000 0.000 0.284 768 N C -0.644 174.875 175.510 0.015 0.000 1.182 768 N CA -0.526 52.514 53.050 -0.016 0.000 0.949 768 N CB 1.864 40.327 38.487 -0.040 0.000 1.204 768 N HN 0.695 nan 8.380 nan 0.000 0.526 769 G N -0.759 108.054 108.800 0.021 0.000 2.694 769 G HA2 0.544 4.504 3.960 -0.000 0.000 0.290 769 G HA3 0.544 4.504 3.960 -0.000 0.000 0.290 769 G C -1.675 173.255 174.900 0.051 0.000 1.386 769 G CA -0.385 44.751 45.100 0.060 0.000 0.872 769 G HN 0.346 nan 8.290 nan 0.000 0.475 770 V N 0.827 120.795 119.914 0.089 0.000 2.376 770 V HA 0.488 4.608 4.120 -0.000 0.000 0.287 770 V C 0.322 176.496 176.094 0.134 0.000 1.015 770 V CA -0.804 61.535 62.300 0.066 0.000 0.834 770 V CB 1.208 33.069 31.823 0.064 0.000 1.001 770 V HN 0.775 nan 8.190 nan 0.000 0.428 771 R N 3.749 124.292 120.500 0.072 0.000 2.357 771 R HA 0.559 4.899 4.340 -0.000 0.000 0.296 771 R C -1.540 174.840 176.300 0.133 0.000 1.052 771 R CA -0.246 55.939 56.100 0.141 0.000 0.988 771 R CB 0.667 31.020 30.300 0.089 0.000 1.025 771 R HN 0.484 nan 8.270 nan 0.000 0.469 772 F N 2.819 122.852 119.950 0.137 0.000 2.508 772 F HA 0.457 4.984 4.527 -0.001 0.000 0.325 772 F C 0.042 175.977 175.800 0.225 0.000 1.090 772 F CA -0.586 57.564 58.000 0.251 0.000 0.945 772 F CB 1.932 41.082 39.000 0.251 0.000 1.156 772 F HN 0.340 nan 8.300 nan 0.000 0.463 773 K N 3.179 123.826 120.400 0.411 0.000 2.553 773 K HA 0.431 4.751 4.320 -0.000 0.000 0.250 773 K C -0.858 175.758 176.600 0.026 0.000 0.953 773 K CA -0.805 55.584 56.287 0.171 0.000 0.800 773 K CB 1.450 33.994 32.500 0.073 0.000 1.243 773 K HN 0.675 nan 8.250 nan 0.000 0.435 774 R N 3.849 124.121 120.500 -0.380 0.000 2.585 774 R HA 0.049 4.389 4.340 -0.000 0.000 0.275 774 R C 0.726 176.872 176.300 -0.258 0.000 1.018 774 R CA 0.438 56.157 56.100 -0.634 0.000 1.072 774 R CB 0.326 30.093 30.300 -0.887 0.000 0.953 774 R HN 0.597 nan 8.270 nan 0.000 0.419 775 I N 0.188 120.665 120.570 -0.156 0.000 3.443 775 I HA -0.030 4.140 4.170 -0.000 0.000 0.277 775 I C 0.531 176.597 176.117 -0.085 0.000 1.169 775 I CA 0.442 61.662 61.300 -0.133 0.000 1.419 775 I CB 0.498 38.388 38.000 -0.183 0.000 1.331 775 I HN 0.719 nan 8.210 nan 0.000 0.458 776 S N -0.458 115.222 115.700 -0.034 0.000 2.656 776 S HA 0.815 5.285 4.470 -0.000 0.000 0.273 776 S C -0.376 174.249 174.600 0.042 0.000 1.168 776 S CA -0.113 58.084 58.200 -0.004 0.000 0.817 776 S CB 1.789 64.999 63.200 0.017 0.000 1.146 776 S HN 0.668 nan 8.310 nan 0.000 0.475 777 G N 0.620 109.447 108.800 0.044 0.000 2.555 777 G HA2 0.352 4.312 3.960 -0.000 0.000 0.686 777 G HA3 0.352 4.312 3.960 -0.000 0.000 0.686 777 G C -0.223 174.712 174.900 0.058 0.000 1.275 777 G CA -0.159 44.987 45.100 0.076 0.000 0.871 777 G HN 2.075 nan 8.290 nan 0.000 0.603 778 T N -0.984 113.611 114.554 0.068 0.000 2.856 778 T HA 0.526 4.876 4.350 -0.000 0.000 0.306 778 T C 1.760 176.508 174.700 0.080 0.000 1.062 778 T CA 0.799 62.932 62.100 0.055 0.000 1.083 778 T CB 1.359 70.255 68.868 0.046 0.000 0.984 778 T HN 1.223 nan 8.240 nan 0.000 0.542 779 S N 0.828 116.566 115.700 0.063 0.000 2.370 779 S HA -0.098 4.372 4.470 -0.000 0.000 0.226 779 S C 1.804 176.460 174.600 0.093 0.000 1.033 779 S CA 1.030 59.284 58.200 0.090 0.000 1.011 779 S CB -0.576 62.656 63.200 0.054 0.000 0.852 779 S HN 0.715 nan 8.310 nan 0.000 0.457 780 I N 1.810 122.408 120.570 0.047 0.000 2.252 780 I HA -0.072 4.098 4.170 -0.000 0.000 0.245 780 I C 2.260 178.376 176.117 -0.002 0.000 1.102 780 I CA 1.105 62.412 61.300 0.012 0.000 1.385 780 I CB -0.738 37.265 38.000 0.004 0.000 1.064 780 I HN 0.198 nan 8.210 nan 0.000 0.414 781 A N -0.095 122.745 122.820 0.033 0.000 1.933 781 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 781 A C 2.309 179.888 177.584 -0.009 0.000 1.175 781 A CA 1.865 53.919 52.037 0.029 0.000 0.628 781 A CB -1.282 17.765 19.000 0.078 0.000 0.814 781 A HN 0.548 nan 8.150 nan 0.000 0.444 782 F N 0.710 120.596 119.950 -0.107 0.000 2.113 782 F HA -0.096 4.432 4.527 0.002 0.000 0.297 782 F C 2.144 177.791 175.800 -0.255 0.000 1.103 782 F CA 2.136 60.017 58.000 -0.198 0.000 1.248 782 F CB -0.292 38.630 39.000 -0.130 0.000 0.999 782 F HN 0.197 nan 8.300 nan 0.000 0.475 783 K N 0.464 120.675 120.400 -0.315 0.000 2.032 783 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 783 K C 1.887 178.229 176.600 -0.430 0.000 1.048 783 K CA 2.176 58.215 56.287 -0.414 0.000 0.927 783 K CB -0.457 31.945 32.500 -0.163 0.000 0.712 783 K HN 0.469 nan 8.250 nan 0.000 0.441 784 N N 0.208 118.730 118.700 -0.297 0.000 2.058 784 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 784 N C 1.887 177.191 175.510 -0.342 0.000 1.037 784 N CA 1.217 54.114 53.050 -0.254 0.000 0.848 784 N CB -0.119 38.276 38.487 -0.152 0.000 1.021 784 N HN 0.128 nan 8.380 nan 0.000 0.422 785 I N 1.153 121.463 120.570 -0.432 0.000 2.286 785 I HA -0.063 4.107 4.170 -0.000 0.000 0.245 785 I C 2.074 177.824 176.117 -0.612 0.000 1.104 785 I CA 0.759 61.745 61.300 -0.523 0.000 1.397 785 I CB -0.456 37.175 38.000 -0.615 0.000 1.072 785 I HN 0.063 nan 8.210 nan 0.000 0.417 786 A N -0.672 121.603 122.820 -0.909 0.000 1.902 786 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 786 A C 2.419 179.607 177.584 -0.661 0.000 1.181 786 A CA 2.122 53.614 52.037 -0.909 0.000 0.623 786 A CB -1.077 17.039 19.000 -1.474 0.000 0.818 786 A HN 0.479 nan 8.150 nan 0.000 0.443 787 S N -0.564 114.776 115.700 -0.601 0.000 2.382 787 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 787 S C 1.980 176.408 174.600 -0.286 0.000 1.027 787 S CA 1.583 59.526 58.200 -0.428 0.000 0.991 787 S CB -0.218 62.775 63.200 -0.346 0.000 0.823 787 S HN 0.673 nan 8.310 nan 0.000 0.469 788 K N 0.898 121.147 120.400 -0.251 0.000 2.026 788 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 788 K C 1.903 178.448 176.600 -0.092 0.000 1.048 788 K CA 1.202 57.396 56.287 -0.156 0.000 0.929 788 K CB -0.170 32.240 32.500 -0.150 0.000 0.713 788 K HN 0.184 nan 8.250 nan 0.000 0.439 789 I N 1.393 121.922 120.570 -0.068 0.000 2.179 789 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 789 I C 2.547 178.723 176.117 0.099 0.000 1.088 789 I CA 1.583 62.931 61.300 0.081 0.000 1.357 789 I CB -1.593 36.566 38.000 0.264 0.000 1.051 789 I HN 0.239 nan 8.210 nan 0.000 0.409 790 A N 1.140 123.966 122.820 0.010 0.000 1.908 790 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 790 A C 2.045 179.609 177.584 -0.033 0.000 1.181 790 A CA 1.896 53.921 52.037 -0.020 0.000 0.627 790 A CB -0.725 18.058 19.000 -0.362 0.000 0.818 790 A HN 0.442 nan 8.150 nan 0.000 0.445 791 N N -0.057 118.597 118.700 -0.076 0.000 2.309 791 N HA -0.093 4.647 4.740 -0.000 0.000 0.182 791 N C 1.362 176.859 175.510 -0.021 0.000 1.018 791 N CA 1.332 54.347 53.050 -0.058 0.000 0.876 791 N CB -0.254 38.187 38.487 -0.077 0.000 0.972 791 N HN 0.694 nan 8.380 nan 0.000 0.434 792 E N -0.135 120.064 120.200 -0.002 0.000 2.447 792 E HA 0.132 4.482 4.350 -0.000 0.000 0.195 792 E C -0.033 176.585 176.600 0.030 0.000 1.028 792 E CA -0.210 56.198 56.400 0.013 0.000 0.876 792 E CB 0.368 30.079 29.700 0.018 0.000 0.885 792 E HN 0.248 nan 8.360 nan 0.000 0.500 793 L N 2.457 123.708 121.223 0.046 0.000 2.462 793 L HA 0.042 4.382 4.340 -0.000 0.000 0.272 793 L C 0.259 177.150 176.870 0.034 0.000 1.166 793 L CA 0.196 55.068 54.840 0.053 0.000 0.880 793 L CB 0.296 42.407 42.059 0.086 0.000 1.142 793 L HN -0.201 nan 8.230 nan 0.000 0.473 794 K N 6.739 127.156 120.400 0.028 0.000 2.357 794 K HA 0.520 4.840 4.320 -0.000 0.000 0.251 794 K C -0.549 176.063 176.600 0.020 0.000 1.069 794 K CA -0.098 56.201 56.287 0.020 0.000 0.994 794 K CB 0.940 33.450 32.500 0.016 0.000 1.411 794 K HN 0.474 nan 8.250 nan 0.000 0.450 795 L N 0.000 121.236 121.223 0.021 0.000 2.949 795 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 795 L CA 0.000 54.852 54.840 0.021 0.000 0.813 795 L CB 0.000 42.076 42.059 0.029 0.000 0.961 795 L HN 0.000 nan 8.230 nan 0.000 0.502