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 3cxb_1_B DATA FIRST_RESID 774 DATA SEQUENCE TKEGMLHYKA GTSYLGKEHW KTCFVVLSNG ILYQYPDRTD VIPLLSVNMG DATA SEQUENCE GEQCGGCRRA NTTDRPHAFQ VILSDRPCLE LSAESEAEMA EWMQHLCQAV DATA SEQUENCE SKG 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 774 T HA 0.000 nan 4.350 nan 0.000 0.228 774 T C 0.000 174.506 174.700 -0.323 0.000 1.109 774 T CA 0.000 61.969 62.100 -0.219 0.000 1.349 774 T CB 0.000 68.822 68.868 -0.077 0.000 0.612 775 K N 1.395 121.622 120.400 -0.287 0.000 2.607 775 K HA 0.767 5.087 4.320 -0.000 0.000 0.287 775 K C -1.535 174.982 176.600 -0.138 0.000 0.996 775 K CA -1.106 54.998 56.287 -0.306 0.000 0.876 775 K CB 2.036 34.184 32.500 -0.587 0.000 1.496 775 K HN 0.918 nan 8.250 nan 0.000 0.415 776 E N 0.190 120.353 120.200 -0.062 0.000 2.393 776 E HA 0.798 5.147 4.350 -0.000 0.000 0.273 776 E C -0.648 176.091 176.600 0.232 0.000 0.918 776 E CA -1.447 55.023 56.400 0.117 0.000 0.773 776 E CB 2.345 32.127 29.700 0.137 0.000 1.275 776 E HN 0.939 nan 8.360 nan 0.000 0.451 777 G N 0.237 109.248 108.800 0.351 0.000 2.368 777 G HA2 0.393 4.353 3.960 -0.000 0.000 0.293 777 G HA3 0.393 4.353 3.960 -0.000 0.000 0.293 777 G C -1.774 173.415 174.900 0.483 0.000 1.467 777 G CA -1.069 44.321 45.100 0.483 0.000 0.804 777 G HN 0.405 nan 8.290 nan 0.000 0.535 778 M N 0.047 119.934 119.600 0.479 0.000 2.233 778 M HA 0.843 5.323 4.480 -0.000 0.000 0.355 778 M C -0.870 175.630 176.300 0.333 0.000 1.191 778 M CA -0.472 55.089 55.300 0.435 0.000 1.101 778 M CB 0.958 33.781 32.600 0.371 0.000 1.592 778 M HN 0.503 nan 8.290 nan 0.000 0.461 779 L N 2.509 123.916 121.223 0.307 0.000 2.332 779 L HA 0.606 4.946 4.340 -0.000 0.000 0.242 779 L C -0.811 176.338 176.870 0.465 0.000 1.127 779 L CA -0.669 54.314 54.840 0.239 0.000 0.948 779 L CB 2.017 44.120 42.059 0.073 0.000 1.553 779 L HN 0.728 nan 8.230 nan 0.000 0.419 780 H N -1.261 117.933 119.070 0.207 0.000 2.855 780 H HA 0.713 5.269 4.556 -0.000 0.000 0.363 780 H C -1.708 173.835 175.328 0.358 0.000 1.185 780 H CA -0.744 55.466 56.048 0.270 0.000 1.174 780 H CB 2.603 32.551 29.762 0.310 0.000 1.857 780 H HN 0.567 nan 8.280 nan 0.000 0.565 781 Y N -1.119 119.343 120.300 0.271 0.000 2.436 781 Y HA 0.232 4.782 4.550 -0.001 0.000 0.327 781 Y C 0.068 175.605 175.900 -0.604 0.000 1.138 781 Y CA -1.137 56.877 58.100 -0.142 0.000 1.042 781 Y CB 1.237 39.604 38.460 -0.155 0.000 1.302 781 Y HN 0.545 nan 8.280 nan 0.000 0.439 782 K N 2.986 122.601 120.400 -1.308 0.000 2.155 782 K HA 0.269 4.589 4.320 -0.000 0.000 0.203 782 K C 0.978 177.249 176.600 -0.548 0.000 1.052 782 K CA 0.926 56.351 56.287 -1.437 0.000 0.948 782 K CB -0.217 31.352 32.500 -1.551 0.000 0.728 782 K HN 0.911 nan 8.250 nan 0.000 0.448 783 A N 0.654 123.359 122.820 -0.191 0.000 2.609 783 A HA 0.210 4.530 4.320 -0.000 0.000 0.235 783 A C 0.928 178.579 177.584 0.112 0.000 1.092 783 A CA 0.840 52.881 52.037 0.008 0.000 0.780 783 A CB -0.922 18.090 19.000 0.020 0.000 1.031 783 A HN 0.712 nan 8.150 nan 0.000 0.515 784 G N -1.106 107.724 108.800 0.051 0.000 2.338 784 G HA2 0.444 4.404 3.960 -0.000 0.000 0.296 784 G HA3 0.444 4.404 3.960 -0.000 0.000 0.296 784 G C 0.598 175.493 174.900 -0.009 0.000 1.040 784 G CA 1.450 46.586 45.100 0.060 0.000 1.004 784 G HN 3.136 nan 8.290 nan 0.000 0.509 785 T N -3.461 111.054 114.554 -0.064 0.000 3.094 785 T HA 1.023 5.373 4.350 -0.000 0.000 0.373 785 T C 0.270 174.904 174.700 -0.109 0.000 1.806 785 T CA 1.292 63.339 62.100 -0.089 0.000 1.107 785 T CB 0.016 nan 68.868 nan 0.000 1.632 785 T HN 1.958 nan 8.240 nan 0.000 0.488 786 S N -0.874 114.771 115.700 -0.092 0.000 6.372 786 S HA 0.885 5.355 4.470 -0.000 0.000 0.097 786 S C 1.876 176.427 174.600 -0.082 0.000 1.206 786 S CA 2.029 60.174 58.200 -0.092 0.000 1.380 786 S CB -0.948 nan 63.200 nan 0.000 1.932 786 S HN 2.971 nan 8.310 nan 0.000 0.560 787 Y N -1.191 119.076 120.300 -0.055 0.000 2.928 787 Y HA 0.193 4.743 4.550 -0.000 0.000 0.464 787 Y C 2.584 178.462 175.900 -0.038 0.000 1.218 787 Y CA 1.603 59.678 58.100 -0.042 0.000 2.423 787 Y CB -1.922 nan 38.460 nan 0.000 1.255 787 Y HN 1.958 nan 8.280 nan 0.000 0.636 788 L N -0.475 120.729 121.223 -0.032 0.000 2.162 788 L HA 0.676 5.016 4.340 -0.000 0.000 0.205 788 L C 1.980 178.832 176.870 -0.031 0.000 1.086 788 L CA 2.299 57.123 54.840 -0.026 0.000 0.778 788 L CB -0.551 nan 42.059 nan 0.000 0.928 788 L HN 2.800 nan 8.230 nan 0.000 0.446 789 G N -1.776 106.999 108.800 -0.042 0.000 2.334 789 G HA2 0.688 4.648 3.960 -0.000 0.000 0.290 789 G HA3 0.688 4.648 3.960 -0.000 0.000 0.290 789 G C -0.301 174.558 174.900 -0.068 0.000 1.310 789 G CA 0.575 45.649 45.100 -0.044 0.000 1.308 789 G HN 1.746 nan 8.290 nan 0.000 0.612 790 K N -0.904 119.446 120.400 -0.083 0.000 3.186 790 K HA 0.511 4.831 4.320 -0.000 0.000 0.992 790 K C -0.196 176.256 176.600 -0.246 0.000 1.173 790 K CA 1.501 57.713 56.287 -0.124 0.000 1.156 790 K CB -1.964 nan 32.500 nan 0.000 3.174 790 K HN 2.499 nan 8.250 nan 0.000 0.166 791 E N 3.341 123.424 120.200 -0.196 0.000 2.283 791 E HA 0.670 5.020 4.350 -0.000 0.000 0.271 791 E C -0.095 176.354 176.600 -0.252 0.000 1.031 791 E CA -0.409 55.840 56.400 -0.251 0.000 0.868 791 E CB 0.470 nan 29.700 nan 0.000 1.094 791 E HN 0.775 nan 8.360 nan 0.000 0.401 792 H N -0.282 118.762 119.070 -0.042 0.000 2.472 792 H HA 0.295 4.850 4.556 -0.000 0.000 0.335 792 H C -0.992 174.284 175.328 -0.086 0.000 1.136 792 H CA -0.839 55.218 56.048 0.014 0.000 1.264 792 H CB 0.993 30.746 29.762 -0.015 0.000 1.486 792 H HN 0.666 nan 8.280 nan 0.000 0.517 793 W N 2.796 124.091 121.300 -0.009 0.000 2.317 793 W HA 0.271 4.931 4.660 -0.000 0.000 0.327 793 W C 0.780 177.133 176.519 -0.276 0.000 1.036 793 W CA -0.424 56.837 57.345 -0.139 0.000 1.419 793 W CB 0.320 29.756 29.460 -0.039 0.000 1.253 793 W HN 0.339 nan 8.180 nan 0.000 0.392 794 K N 2.046 122.235 120.400 -0.352 0.000 2.185 794 K HA 0.320 4.640 4.320 -0.000 0.000 0.271 794 K C 0.809 177.176 176.600 -0.389 0.000 1.013 794 K CA -0.309 55.741 56.287 -0.394 0.000 0.943 794 K CB 0.852 33.074 32.500 -0.465 0.000 0.998 794 K HN 0.409 nan 8.250 nan 0.000 0.468 795 T N -0.465 113.957 114.554 -0.220 0.000 2.828 795 T HA 0.439 4.789 4.350 -0.000 0.000 0.290 795 T C 0.327 175.153 174.700 0.211 0.000 1.019 795 T CA -0.720 61.367 62.100 -0.021 0.000 1.031 795 T CB 0.475 69.335 68.868 -0.014 0.000 1.001 795 T HN 0.834 nan 8.240 nan 0.000 0.531 796 C N 0.625 120.136 119.300 0.352 0.000 3.320 796 C HA 0.815 5.275 4.460 -0.000 0.000 0.335 796 C C -1.264 173.966 174.990 0.400 0.000 1.430 796 C CA -1.587 57.666 59.018 0.392 0.000 1.271 796 C CB 0.351 28.352 27.740 0.435 0.000 1.609 796 C HN 1.047 nan 8.230 nan 0.000 0.457 797 F N 1.482 121.568 119.950 0.227 0.000 2.467 797 F HA 0.774 5.301 4.527 -0.000 0.000 0.336 797 F C -0.717 175.235 175.800 0.252 0.000 1.123 797 F CA -0.524 57.624 58.000 0.247 0.000 0.964 797 F CB 1.597 40.750 39.000 0.256 0.000 1.136 797 F HN 0.687 nan 8.300 nan 0.000 0.447 798 V N 6.433 126.054 119.914 -0.490 0.000 2.680 798 V HA 0.632 4.752 4.120 -0.000 0.000 0.309 798 V C -0.927 174.951 176.094 -0.358 0.000 1.052 798 V CA -0.781 61.291 62.300 -0.380 0.000 0.908 798 V CB 1.888 33.512 31.823 -0.332 0.000 1.001 798 V HN 0.602 nan 8.190 nan 0.000 0.431 799 V N 5.119 124.976 119.914 -0.094 0.000 2.686 799 V HA 0.470 4.590 4.120 -0.000 0.000 0.306 799 V C -0.922 175.334 176.094 0.271 0.000 1.065 799 V CA -0.546 61.809 62.300 0.093 0.000 0.894 799 V CB 1.925 33.810 31.823 0.103 0.000 1.004 799 V HN 0.662 nan 8.190 nan 0.000 0.424 800 L N 4.479 125.862 121.223 0.267 0.000 2.356 800 L HA 0.681 5.021 4.340 -0.000 0.000 0.264 800 L C -0.115 176.853 176.870 0.163 0.000 1.029 800 L CA 0.435 55.413 54.840 0.229 0.000 0.897 800 L CB 1.194 43.400 42.059 0.246 0.000 1.256 800 L HN 0.635 nan 8.230 nan 0.000 0.444 801 S N 4.547 120.403 115.700 0.260 0.000 2.454 801 S HA 0.578 5.048 4.470 -0.000 0.000 0.306 801 S C 0.354 175.056 174.600 0.171 0.000 1.100 801 S CA 0.124 58.436 58.200 0.187 0.000 1.087 801 S CB 0.413 63.719 63.200 0.178 0.000 1.019 801 S HN 0.975 nan 8.310 nan 0.000 0.480 802 N N 2.437 121.191 118.700 0.090 0.000 1.461 802 N HA -0.217 4.523 4.740 -0.000 0.000 0.168 802 N C 0.641 176.182 175.510 0.051 0.000 0.819 802 N CA 1.286 54.376 53.050 0.066 0.000 1.102 802 N CB -1.597 36.941 38.487 0.084 0.000 1.378 802 N HN 0.745 nan 8.380 nan 0.000 0.466 803 G N 0.578 109.402 108.800 0.039 0.000 3.519 803 G HA2 0.474 4.433 3.960 -0.000 0.000 0.269 803 G HA3 0.474 4.433 3.960 -0.000 0.000 0.269 803 G C 0.029 174.919 174.900 -0.016 0.000 1.028 803 G CA -0.138 44.973 45.100 0.018 0.000 0.809 803 G HN 0.412 nan 8.290 nan 0.000 0.521 804 I N 0.911 121.463 120.570 -0.030 0.000 2.460 804 I HA 0.451 4.621 4.170 -0.000 0.000 0.298 804 I C -0.945 175.020 176.117 -0.254 0.000 0.989 804 I CA -1.020 60.160 61.300 -0.201 0.000 1.173 804 I CB 2.276 40.084 38.000 -0.319 0.000 1.338 804 I HN -0.095 nan 8.210 nan 0.000 0.456 805 L N 7.115 128.120 121.223 -0.363 0.000 2.313 805 L HA 0.503 4.843 4.340 -0.000 0.000 0.283 805 L C -1.472 175.155 176.870 -0.406 0.000 1.013 805 L CA -0.078 54.627 54.840 -0.224 0.000 0.816 805 L CB 0.822 42.812 42.059 -0.116 0.000 1.236 805 L HN 0.281 nan 8.230 nan 0.000 0.419 806 Y N 3.009 123.219 120.300 -0.150 0.000 2.409 806 Y HA 0.626 5.175 4.550 -0.000 0.000 0.339 806 Y C -0.168 175.455 175.900 -0.462 0.000 1.033 806 Y CA -0.672 57.238 58.100 -0.317 0.000 1.094 806 Y CB 1.522 39.801 38.460 -0.302 0.000 1.210 806 Y HN 0.582 nan 8.280 nan 0.000 0.456 807 Q N 2.570 122.101 119.800 -0.448 0.000 2.321 807 Q HA 0.497 4.837 4.340 -0.000 0.000 0.270 807 Q C -2.125 173.571 176.000 -0.506 0.000 1.032 807 Q CA -0.686 54.869 55.803 -0.413 0.000 0.784 807 Q CB 1.316 29.849 28.738 -0.341 0.000 1.264 807 Q HN 0.772 nan 8.270 nan 0.000 0.448 808 Y N 3.068 123.417 120.300 0.081 0.000 2.562 808 Y HA 0.410 4.960 4.550 -0.000 0.000 0.343 808 Y C -1.651 174.344 175.900 0.158 0.000 1.025 808 Y CA -2.220 55.961 58.100 0.136 0.000 1.082 808 Y CB 1.436 40.035 38.460 0.231 0.000 1.264 808 Y HN 0.549 nan 8.280 nan 0.000 0.478 809 P HA -0.070 nan 4.420 nan 0.000 0.223 809 P C -0.556 176.898 177.300 0.257 0.000 1.151 809 P CA 1.538 64.794 63.100 0.260 0.000 0.787 809 P CB 0.804 32.619 31.700 0.192 0.000 0.788 810 D N -1.373 119.187 120.400 0.267 0.000 2.838 810 D HA 0.067 4.707 4.640 -0.000 0.000 0.334 810 D C 0.307 176.689 176.300 0.137 0.000 1.315 810 D CA -0.712 53.400 54.000 0.186 0.000 0.917 810 D CB 0.661 41.512 40.800 0.084 0.000 1.435 810 D HN -0.066 nan 8.370 nan 0.000 0.517 811 R N -1.097 119.334 120.500 -0.115 0.000 2.335 811 R HA 0.182 4.522 4.340 -0.000 0.000 0.223 811 R C 0.866 176.975 176.300 -0.318 0.000 0.940 811 R CA 0.628 56.435 56.100 -0.488 0.000 1.086 811 R CB -0.475 29.385 30.300 -0.733 0.000 1.073 811 R HN 0.509 nan 8.270 nan 0.000 0.504 812 T N -4.895 109.563 114.554 -0.160 0.000 3.080 812 T HA 0.009 4.359 4.350 -0.000 0.000 0.280 812 T C 0.951 175.600 174.700 -0.085 0.000 0.926 812 T CA -0.135 61.885 62.100 -0.133 0.000 0.883 812 T CB 0.303 69.115 68.868 -0.093 0.000 1.194 812 T HN -0.009 nan 8.240 nan 0.000 0.541 813 D N 1.731 122.112 120.400 -0.030 0.000 2.310 813 D HA -0.038 4.601 4.640 -0.000 0.000 0.212 813 D C 1.906 178.213 176.300 0.011 0.000 0.965 813 D CA 0.784 54.799 54.000 0.026 0.000 0.879 813 D CB -0.241 40.624 40.800 0.108 0.000 0.921 813 D HN 0.208 nan 8.370 nan 0.000 0.510 814 V N 0.076 119.917 119.914 -0.121 0.000 1.629 814 V HA -0.320 3.799 4.120 -0.000 0.000 0.032 814 V C 0.658 176.809 176.094 0.095 0.000 0.493 814 V CA 1.744 63.944 62.300 -0.168 0.000 1.509 814 V CB -0.884 30.875 31.823 -0.108 0.000 1.766 814 V HN 0.458 nan 8.190 nan 0.000 0.750 815 I N 3.605 124.294 120.570 0.198 0.000 2.310 815 I HA 0.396 4.566 4.170 -0.000 0.000 0.287 815 I C -1.645 174.653 176.117 0.301 0.000 1.073 815 I CA -2.302 59.130 61.300 0.220 0.000 1.216 815 I CB 1.208 39.281 38.000 0.122 0.000 1.415 815 I HN 0.156 nan 8.210 nan 0.000 0.480 816 P HA -0.189 nan 4.420 nan 0.000 0.257 816 P C 0.305 177.598 177.300 -0.013 0.000 1.144 816 P CA 0.231 63.347 63.100 0.027 0.000 0.761 816 P CB 0.884 32.595 31.700 0.018 0.000 0.734 817 L N 4.196 125.366 121.223 -0.088 0.000 2.179 817 L HA 0.183 4.522 4.340 -0.000 0.000 0.208 817 L C 0.763 177.550 176.870 -0.139 0.000 1.096 817 L CA 1.429 56.221 54.840 -0.080 0.000 0.779 817 L CB -0.315 41.687 42.059 -0.096 0.000 0.922 817 L HN 0.462 nan 8.230 nan 0.000 0.443 818 L N -1.706 119.397 121.223 -0.200 0.000 2.545 818 L HA 0.547 4.887 4.340 -0.000 0.000 0.258 818 L C -1.320 175.419 176.870 -0.218 0.000 0.942 818 L CA -0.176 54.546 54.840 -0.197 0.000 0.855 818 L CB 1.803 43.722 42.059 -0.233 0.000 1.374 818 L HN -0.165 nan 8.230 nan 0.000 0.411 819 S N 3.566 119.152 115.700 -0.189 0.000 2.672 819 S HA 0.863 5.332 4.470 -0.000 0.000 0.291 819 S C -1.311 173.149 174.600 -0.233 0.000 1.145 819 S CA -0.110 57.940 58.200 -0.249 0.000 1.013 819 S CB 1.166 64.257 63.200 -0.182 0.000 1.017 819 S HN 1.321 nan 8.310 nan 0.000 0.487 820 V N 3.080 122.831 119.914 -0.273 0.000 2.588 820 V HA 0.603 4.723 4.120 -0.000 0.000 0.304 820 V C -0.105 175.871 176.094 -0.196 0.000 1.042 820 V CA -1.025 61.159 62.300 -0.194 0.000 0.877 820 V CB 1.595 33.328 31.823 -0.150 0.000 0.996 820 V HN 0.948 nan 8.190 nan 0.000 0.425 821 N N 3.912 122.529 118.700 -0.139 0.000 2.555 821 N HA 0.323 5.063 4.740 -0.000 0.000 0.244 821 N C -0.140 175.326 175.510 -0.074 0.000 1.114 821 N CA -0.703 52.281 53.050 -0.110 0.000 0.963 821 N CB 0.485 38.925 38.487 -0.079 0.000 1.276 821 N HN 0.745 nan 8.380 nan 0.000 0.510 822 M N 2.253 121.812 119.600 -0.068 0.000 2.249 822 M HA 0.119 4.599 4.480 -0.000 0.000 0.340 822 M C 1.413 177.702 176.300 -0.018 0.000 1.166 822 M CA 1.057 56.338 55.300 -0.031 0.000 1.115 822 M CB 0.581 33.174 32.600 -0.011 0.000 1.606 822 M HN 0.765 nan 8.290 nan 0.000 0.448 823 G N 1.831 110.626 108.800 -0.008 0.000 2.225 823 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.254 823 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.254 823 G C 0.406 175.300 174.900 -0.010 0.000 0.988 823 G CA 0.023 45.121 45.100 -0.004 0.000 0.625 823 G HN 1.135 nan 8.290 nan 0.000 0.527 824 G N -0.888 107.901 108.800 -0.018 0.000 2.557 824 G HA2 0.750 4.710 3.960 -0.000 0.000 0.302 824 G HA3 0.750 4.710 3.960 -0.000 0.000 0.302 824 G C -0.363 174.526 174.900 -0.019 0.000 1.311 824 G CA 0.641 45.729 45.100 -0.020 0.000 1.030 824 G HN 0.907 nan 8.290 nan 0.000 0.509 825 E N -2.932 117.257 120.200 -0.018 0.000 0.000 825 E HA 0.262 4.612 4.350 -0.000 0.000 0.000 825 E C -1.218 nan 176.600 nan 0.000 0.000 825 E CA -0.545 55.845 56.400 -0.017 0.000 0.000 825 E CB 0.611 30.302 29.700 -0.015 0.000 0.000 825 E HN 0.292 nan 8.360 nan 0.000 0.000 826 Q N -0.688 119.095 119.800 -0.029 0.000 0.000 826 Q HA 0.149 4.489 4.340 -0.000 0.000 0.000 826 Q C -0.832 175.146 176.000 -0.036 0.000 0.000 826 Q CA 0.115 55.897 55.803 -0.036 0.000 0.000 826 Q CB 0.305 29.014 28.738 -0.047 0.000 0.000 826 Q HN 0.438 nan 8.270 nan 0.000 0.000 827 C N 0.463 119.746 119.300 -0.028 0.000 2.379 827 C HA 0.818 5.278 4.460 -0.000 0.000 0.323 827 C C 1.596 176.579 174.990 -0.012 0.000 1.262 827 C CA 0.361 59.365 59.018 -0.022 0.000 1.581 827 C CB 0.810 28.538 27.740 -0.020 0.000 2.221 827 C HN 0.588 nan 8.230 nan 0.000 0.497 828 G N 2.686 111.481 108.800 -0.007 0.000 3.020 828 G HA2 0.542 4.502 3.960 -0.000 0.000 0.217 828 G HA3 0.542 4.502 3.960 -0.000 0.000 0.217 828 G C 0.623 175.527 174.900 0.007 0.000 1.144 828 G CA 0.696 45.795 45.100 -0.002 0.000 0.760 828 G HN 1.707 nan 8.290 nan 0.000 0.548 829 G N -1.761 107.046 108.800 0.013 0.000 2.346 829 G HA2 0.269 4.229 3.960 -0.000 0.000 0.294 829 G HA3 0.269 4.229 3.960 -0.000 0.000 0.294 829 G C -1.385 173.539 174.900 0.040 0.000 1.294 829 G CA -0.304 44.811 45.100 0.024 0.000 0.962 829 G HN 0.654 nan 8.290 nan 0.000 0.508 830 C N -0.093 119.239 119.300 0.053 0.000 2.985 830 C HA 1.003 5.463 4.460 -0.000 0.000 0.314 830 C C 0.046 175.086 174.990 0.082 0.000 1.215 830 C CA -0.723 58.346 59.018 0.085 0.000 1.414 830 C CB 1.600 29.397 27.740 0.096 0.000 1.842 830 C HN 1.203 nan 8.230 nan 0.000 0.477 831 R N 0.899 121.469 120.500 0.116 0.000 2.710 831 R HA 0.708 5.048 4.340 -0.000 0.000 0.270 831 R C -1.398 174.994 176.300 0.153 0.000 1.021 831 R CA -0.884 55.277 56.100 0.101 0.000 0.889 831 R CB 1.181 31.526 30.300 0.074 0.000 1.243 831 R HN 0.671 nan 8.270 nan 0.000 0.464 832 R N 0.501 121.076 120.500 0.125 0.000 2.490 832 R HA 0.446 4.786 4.340 -0.000 0.000 0.280 832 R C -0.120 176.262 176.300 0.137 0.000 1.077 832 R CA 0.277 56.471 56.100 0.158 0.000 1.065 832 R CB 1.330 31.693 30.300 0.105 0.000 1.003 832 R HN 0.712 nan 8.270 nan 0.000 0.470 833 A N 2.376 125.289 122.820 0.155 0.000 2.248 833 A HA 0.308 4.628 4.320 -0.000 0.000 0.316 833 A C -0.374 177.258 177.584 0.080 0.000 1.101 833 A CA -0.894 51.210 52.037 0.112 0.000 0.875 833 A CB 0.403 19.478 19.000 0.126 0.000 1.207 833 A HN 0.918 nan 8.150 nan 0.000 0.504 834 N N -0.721 118.018 118.700 0.064 0.000 2.294 834 N HA 0.300 5.040 4.740 -0.000 0.000 0.248 834 N C 0.661 176.189 175.510 0.030 0.000 1.300 834 N CA 0.270 53.346 53.050 0.042 0.000 0.925 834 N CB -0.067 38.443 38.487 0.038 0.000 1.188 834 N HN 0.445 nan 8.380 nan 0.000 0.512 835 T N -0.724 113.836 114.554 0.010 0.000 2.975 835 T HA -0.065 4.285 4.350 -0.000 0.000 0.220 835 T C 0.490 175.185 174.700 -0.009 0.000 1.011 835 T CA 2.092 64.183 62.100 -0.015 0.000 1.880 835 T CB -1.033 67.820 68.868 -0.024 0.000 1.348 835 T HN 1.010 nan 8.240 nan 0.000 0.415 836 T N 1.214 115.766 114.554 -0.004 0.000 3.970 836 T HA -0.175 4.175 4.350 -0.000 0.000 0.361 836 T C -0.721 173.971 174.700 -0.014 0.000 0.758 836 T CA 0.489 62.594 62.100 0.009 0.000 1.940 836 T CB -2.768 66.127 68.868 0.046 0.000 1.821 836 T HN 0.637 nan 8.240 nan 0.000 0.818 837 D N 0.685 121.056 120.400 -0.048 0.000 3.400 837 D HA -0.189 4.451 4.640 -0.000 0.000 0.226 837 D C 0.689 176.893 176.300 -0.159 0.000 1.152 837 D CA 1.785 55.735 54.000 -0.084 0.000 1.008 837 D CB -0.997 39.771 40.800 -0.052 0.000 0.866 837 D HN 1.280 nan 8.370 nan 0.000 0.402 838 R N -0.979 119.389 120.500 -0.220 0.000 2.569 838 R HA 0.183 4.523 4.340 -0.000 0.000 0.178 838 R C -3.202 172.907 176.300 -0.320 0.000 1.321 838 R CA -1.121 54.742 56.100 -0.395 0.000 0.800 838 R CB 0.151 30.117 30.300 -0.556 0.000 1.425 838 R HN -0.005 nan 8.270 nan 0.000 0.423 839 P HA -0.053 nan 4.420 nan 0.000 0.265 839 P C -0.384 176.674 177.300 -0.404 0.000 1.187 839 P CA 0.667 63.492 63.100 -0.457 0.000 0.766 839 P CB 0.232 31.591 31.700 -0.568 0.000 0.820 840 H N -1.887 117.182 119.070 -0.001 0.000 2.839 840 H HA -0.139 4.416 4.556 -0.001 0.000 0.298 840 H C 0.206 175.626 175.328 0.153 0.000 1.224 840 H CA 0.770 56.865 56.048 0.078 0.000 1.144 840 H CB -2.231 27.573 29.762 0.070 0.000 1.372 840 H HN 0.704 nan 8.280 nan 0.000 0.408 841 A N 0.703 123.616 122.820 0.154 0.000 2.306 841 A HA 0.700 5.019 4.320 -0.000 0.000 0.314 841 A C 0.189 177.950 177.584 0.295 0.000 1.164 841 A CA -0.255 51.873 52.037 0.153 0.000 0.822 841 A CB 0.886 19.923 19.000 0.061 0.000 1.130 841 A HN 0.376 nan 8.150 nan 0.000 0.496 842 F N -0.349 119.677 119.950 0.126 0.000 2.662 842 F HA 0.745 5.272 4.527 -0.000 0.000 0.312 842 F C -0.608 175.241 175.800 0.082 0.000 1.113 842 F CA -1.023 57.032 58.000 0.092 0.000 0.951 842 F CB 1.423 40.471 39.000 0.080 0.000 1.344 842 F HN 0.705 nan 8.300 nan 0.000 0.462 843 Q N 0.700 120.630 119.800 0.217 0.000 2.423 843 Q HA 0.785 5.125 4.340 -0.000 0.000 0.278 843 Q C -2.124 173.951 176.000 0.125 0.000 1.097 843 Q CA -1.288 54.560 55.803 0.076 0.000 0.809 843 Q CB 2.886 31.649 28.738 0.042 0.000 1.391 843 Q HN 0.643 nan 8.270 nan 0.000 0.428 844 V N 2.732 122.673 119.914 0.045 0.000 2.313 844 V HA 0.260 4.380 4.120 -0.000 0.000 0.278 844 V C -0.385 175.709 176.094 0.000 0.000 1.017 844 V CA -0.697 61.626 62.300 0.039 0.000 0.823 844 V CB 0.869 32.697 31.823 0.008 0.000 1.010 844 V HN 0.666 nan 8.190 nan 0.000 0.443 845 I N 6.213 126.790 120.570 0.011 0.000 2.618 845 I HA 0.167 4.336 4.170 -0.000 0.000 0.284 845 I C 0.114 176.220 176.117 -0.018 0.000 1.146 845 I CA 0.792 62.089 61.300 -0.004 0.000 1.425 845 I CB 0.312 38.315 38.000 0.005 0.000 1.383 845 I HN 0.388 nan 8.210 nan 0.000 0.562 846 L N 5.094 126.300 121.223 -0.028 0.000 2.381 846 L HA 0.476 4.816 4.340 -0.000 0.000 0.268 846 L C 0.016 176.868 176.870 -0.030 0.000 0.997 846 L CA -0.776 54.042 54.840 -0.036 0.000 0.818 846 L CB 1.884 43.911 42.059 -0.052 0.000 1.310 846 L HN 0.452 nan 8.230 nan 0.000 0.416 847 S N 0.798 116.480 115.700 -0.029 0.000 2.549 847 S HA 0.083 4.553 4.470 -0.000 0.000 0.279 847 S C -0.102 174.482 174.600 -0.026 0.000 1.321 847 S CA -0.309 57.876 58.200 -0.024 0.000 1.054 847 S CB 0.529 63.716 63.200 -0.022 0.000 0.899 847 S HN 0.752 nan 8.310 nan 0.000 0.497 848 D N 0.648 121.035 120.400 -0.022 0.000 2.882 848 D HA -0.194 4.446 4.640 -0.000 0.000 0.229 848 D C 0.094 176.378 176.300 -0.026 0.000 1.167 848 D CA 1.723 55.709 54.000 -0.022 0.000 0.759 848 D CB -0.829 39.959 40.800 -0.020 0.000 1.088 848 D HN 0.725 nan 8.370 nan 0.000 0.425 849 R N -2.283 118.199 120.500 -0.030 0.000 2.728 849 R HA 0.473 4.813 4.340 -0.000 0.000 0.259 849 R C -3.142 173.134 176.300 -0.040 0.000 1.057 849 R CA -1.252 54.827 56.100 -0.036 0.000 0.908 849 R CB 0.354 30.629 30.300 -0.041 0.000 1.259 849 R HN -0.255 nan 8.270 nan 0.000 0.472 850 P HA -0.022 nan 4.420 nan 0.000 0.263 850 P C 0.110 177.375 177.300 -0.058 0.000 1.175 850 P CA -0.146 62.925 63.100 -0.048 0.000 0.761 850 P CB 0.133 31.802 31.700 -0.052 0.000 0.794 851 C N 3.527 122.796 119.300 -0.052 0.000 2.705 851 C HA 0.371 4.830 4.460 -0.000 0.000 0.382 851 C C 0.574 175.513 174.990 -0.085 0.000 1.322 851 C CA -1.092 57.892 59.018 -0.057 0.000 2.290 851 C CB -0.935 26.784 27.740 -0.035 0.000 2.650 851 C HN 0.588 nan 8.230 nan 0.000 0.695 852 L N 2.245 123.410 121.223 -0.098 0.000 2.261 852 L HA 0.401 4.741 4.340 -0.000 0.000 0.289 852 L C 0.107 176.888 176.870 -0.148 0.000 1.059 852 L CA 0.455 55.210 54.840 -0.142 0.000 0.816 852 L CB -0.079 41.879 42.059 -0.169 0.000 1.191 852 L HN 0.718 nan 8.230 nan 0.000 0.431 853 E N 6.341 126.444 120.200 -0.161 0.000 2.105 853 E HA 0.297 4.647 4.350 -0.000 0.000 0.285 853 E C -0.813 175.683 176.600 -0.173 0.000 1.055 853 E CA -0.086 56.212 56.400 -0.169 0.000 0.843 853 E CB 1.039 30.597 29.700 -0.237 0.000 1.067 853 E HN 0.626 nan 8.360 nan 0.000 0.398 854 L N 1.286 122.330 121.223 -0.299 0.000 2.313 854 L HA 0.532 4.872 4.340 -0.000 0.000 0.268 854 L C 0.303 177.021 176.870 -0.254 0.000 1.010 854 L CA -0.754 53.851 54.840 -0.391 0.000 0.814 854 L CB 1.815 43.268 42.059 -1.010 0.000 1.304 854 L HN 0.280 nan 8.230 nan 0.000 0.441 855 S N -0.036 115.632 115.700 -0.055 0.000 2.603 855 S HA 0.770 5.239 4.470 -0.000 0.000 0.274 855 S C -0.768 173.854 174.600 0.037 0.000 1.168 855 S CA -0.357 57.845 58.200 0.004 0.000 0.963 855 S CB 1.574 64.704 63.200 -0.118 0.000 1.078 855 S HN 0.729 nan 8.310 nan 0.000 0.477 856 A N 2.691 125.625 122.820 0.190 0.000 2.378 856 A HA 0.707 5.026 4.320 -0.000 0.000 0.293 856 A C 0.860 178.446 177.584 0.004 0.000 1.250 856 A CA -0.014 52.118 52.037 0.157 0.000 0.915 856 A CB 0.393 19.573 19.000 0.300 0.000 1.402 856 A HN 0.953 nan 8.150 nan 0.000 0.502 857 E N -0.875 119.285 120.200 -0.066 0.000 2.389 857 E HA 0.167 4.517 4.350 -0.000 0.000 0.199 857 E C 0.332 176.717 176.600 -0.358 0.000 0.978 857 E CA 0.683 57.016 56.400 -0.111 0.000 0.912 857 E CB 0.094 29.759 29.700 -0.057 0.000 0.907 857 E HN 0.511 nan 8.360 nan 0.000 0.494 858 S N -0.133 115.209 115.700 -0.596 0.000 2.627 858 S HA 0.259 4.729 4.470 -0.000 0.000 0.283 858 S C 0.417 174.543 174.600 -0.790 0.000 1.127 858 S CA -0.582 57.110 58.200 -0.847 0.000 0.863 858 S CB 1.918 64.946 63.200 -0.287 0.000 1.121 858 S HN 0.034 nan 8.310 nan 0.000 0.479 859 E N 1.202 121.174 120.200 -0.381 0.000 2.204 859 E HA 0.027 4.377 4.350 -0.000 0.000 0.194 859 E C 1.736 178.331 176.600 -0.009 0.000 0.989 859 E CA 1.729 58.158 56.400 0.050 0.000 0.824 859 E CB -0.575 29.214 29.700 0.148 0.000 0.756 859 E HN 0.742 nan 8.360 nan 0.000 0.477 860 A N 0.721 123.507 122.820 -0.058 0.000 1.855 860 A HA -0.117 4.202 4.320 -0.000 0.000 0.213 860 A C 2.234 179.790 177.584 -0.046 0.000 1.195 860 A CA 1.377 53.386 52.037 -0.046 0.000 0.610 860 A CB -0.735 18.236 19.000 -0.048 0.000 0.837 860 A HN 0.418 nan 8.150 nan 0.000 0.444 861 E N -0.193 119.984 120.200 -0.038 0.000 2.070 861 E HA -0.307 4.043 4.350 -0.000 0.000 0.197 861 E C 2.055 178.712 176.600 0.096 0.000 1.004 861 E CA 2.086 58.494 56.400 0.013 0.000 0.805 861 E CB -0.278 29.468 29.700 0.076 0.000 0.744 861 E HN 0.669 nan 8.360 nan 0.000 0.451 862 M N 0.400 120.064 119.600 0.107 0.000 2.117 862 M HA -0.056 4.424 4.480 -0.000 0.000 0.262 862 M C 2.162 178.411 176.300 -0.086 0.000 1.065 862 M CA 2.337 57.680 55.300 0.072 0.000 1.114 862 M CB -0.381 32.323 32.600 0.174 0.000 1.361 862 M HN 0.056 nan 8.290 nan 0.000 0.408 863 A N -0.267 122.524 122.820 -0.049 0.000 2.019 863 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 863 A C 2.179 179.693 177.584 -0.118 0.000 1.164 863 A CA 1.888 53.877 52.037 -0.079 0.000 0.644 863 A CB -0.978 17.991 19.000 -0.052 0.000 0.805 863 A HN 0.772 nan 8.150 nan 0.000 0.449 864 E N -1.401 118.727 120.200 -0.120 0.000 2.072 864 E HA -0.191 4.158 4.350 -0.000 0.000 0.190 864 E C 1.750 178.242 176.600 -0.179 0.000 0.982 864 E CA 0.949 57.228 56.400 -0.202 0.000 0.803 864 E CB -0.172 29.401 29.700 -0.211 0.000 0.755 864 E HN 0.813 nan 8.360 nan 0.000 0.453 865 W N 0.213 121.426 121.300 -0.145 0.000 2.379 865 W HA -0.170 4.490 4.660 -0.001 0.000 0.307 865 W C 2.456 178.837 176.519 -0.230 0.000 1.200 865 W CA 0.746 58.004 57.345 -0.146 0.000 1.297 865 W CB -0.209 29.081 29.460 -0.284 0.000 1.140 865 W HN 0.178 nan 8.180 nan 0.000 0.507 866 M N 0.552 120.073 119.600 -0.132 0.000 2.082 866 M HA -0.316 4.164 4.480 -0.000 0.000 0.258 866 M C 2.273 178.537 176.300 -0.059 0.000 1.069 866 M CA 2.077 57.283 55.300 -0.156 0.000 1.102 866 M CB -0.944 31.547 32.600 -0.182 0.000 1.336 866 M HN 0.110 nan 8.290 nan 0.000 0.404 867 Q N -1.485 118.250 119.800 -0.109 0.000 2.124 867 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 867 Q C 1.976 177.916 176.000 -0.100 0.000 0.977 867 Q CA 1.603 57.324 55.803 -0.137 0.000 0.850 867 Q CB -0.152 28.444 28.738 -0.237 0.000 0.901 867 Q HN 0.636 nan 8.270 nan 0.000 0.429 868 H N 0.270 119.332 119.070 -0.013 0.000 2.299 868 H HA -0.073 4.483 4.556 0.000 0.000 0.302 868 H C 2.254 177.617 175.328 0.057 0.000 1.078 868 H CA 1.431 57.484 56.048 0.008 0.000 1.323 868 H CB -0.288 29.462 29.762 -0.018 0.000 1.381 868 H HN 0.271 nan 8.280 nan 0.000 0.498 869 L N -0.231 121.135 121.223 0.239 0.000 2.042 869 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 869 L C 2.819 179.747 176.870 0.098 0.000 1.076 869 L CA 1.106 56.050 54.840 0.173 0.000 0.749 869 L CB -0.463 41.704 42.059 0.179 0.000 0.893 869 L HN 0.271 nan 8.230 nan 0.000 0.432 870 C N -1.057 118.283 119.300 0.067 0.000 2.432 870 C HA -0.136 4.323 4.460 -0.000 0.000 0.280 870 C C 2.820 177.833 174.990 0.037 0.000 1.353 870 C CA 0.402 59.444 59.018 0.040 0.000 1.766 870 C CB -0.674 27.078 27.740 0.019 0.000 1.924 870 C HN 0.532 nan 8.230 nan 0.000 0.509 871 Q N 0.987 120.816 119.800 0.047 0.000 2.046 871 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 871 Q C 2.404 178.433 176.000 0.048 0.000 0.975 871 Q CA 1.763 57.593 55.803 0.045 0.000 0.836 871 Q CB -0.254 28.522 28.738 0.063 0.000 0.896 871 Q HN 0.657 nan 8.270 nan 0.000 0.428 872 A N -0.272 122.587 122.820 0.064 0.000 1.940 872 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 872 A C 2.174 179.777 177.584 0.031 0.000 1.176 872 A CA 1.534 53.600 52.037 0.049 0.000 0.631 872 A CB -0.687 18.348 19.000 0.058 0.000 0.814 872 A HN 0.310 nan 8.150 nan 0.000 0.446 873 V N -0.050 119.884 119.914 0.032 0.000 2.407 873 V HA -0.193 3.926 4.120 -0.000 0.000 0.248 873 V C 2.466 178.570 176.094 0.015 0.000 1.055 873 V CA 2.125 64.437 62.300 0.020 0.000 1.049 873 V CB -0.751 31.085 31.823 0.022 0.000 0.662 873 V HN 0.540 nan 8.190 nan 0.000 0.455 874 S N -0.751 114.959 115.700 0.018 0.000 2.584 874 S HA -0.062 4.408 4.470 -0.000 0.000 0.240 874 S C 0.981 175.588 174.600 0.012 0.000 0.975 874 S CA 0.986 59.194 58.200 0.014 0.000 0.949 874 S CB -0.214 62.994 63.200 0.014 0.000 0.761 874 S HN 0.644 nan 8.310 nan 0.000 0.536 875 K N -0.539 119.869 120.400 0.013 0.000 1.828 875 K HA 0.735 5.055 4.320 -0.000 0.000 0.268 875 K C 0.320 176.923 176.600 0.006 0.000 0.973 875 K CA -0.543 55.750 56.287 0.010 0.000 1.093 875 K CB 0.760 33.268 32.500 0.014 0.000 2.798 875 K HN 0.156 nan 8.250 nan 0.000 1.015 876 G N 0.000 108.803 108.800 0.005 0.000 5.446 876 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 876 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 876 G CA 0.000 45.100 45.100 0.000 0.000 0.502 876 G HN 0.000 nan 8.290 nan 0.000 0.925