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 3evy_1_B DATA FIRST_RESID 661 DATA SEQUENCE LMKPYEKLVE RFNEMAAEFL SYFPTVKSVG NLESELDKRR FVILFRAMLR DATA SEQUENCE LRNEVKGYNE FDAEDLTIEE QRFADYQSKY LDMS 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 661 L HA 0.000 nan 4.340 nan 0.000 0.249 661 L C 0.000 176.881 176.870 0.017 0.000 1.165 661 L CA 0.000 54.848 54.840 0.014 0.000 0.813 661 L CB 0.000 42.065 42.059 0.010 0.000 0.961 662 M N 2.416 122.025 119.600 0.015 0.000 2.261 662 M HA 0.337 4.817 4.480 0.001 0.000 0.350 662 M C 0.083 176.398 176.300 0.024 0.000 1.343 662 M CA 0.967 56.276 55.300 0.016 0.000 1.003 662 M CB 0.194 32.799 32.600 0.009 0.000 1.848 662 M HN 0.247 nan 8.290 nan 0.000 0.456 663 K N 5.563 125.982 120.400 0.032 0.000 2.221 663 K HA 0.520 4.840 4.320 0.001 0.000 0.243 663 K C -2.619 174.006 176.600 0.041 0.000 0.968 663 K CA -1.468 54.850 56.287 0.051 0.000 0.846 663 K CB 0.011 32.554 32.500 0.072 0.000 1.141 663 K HN 0.517 nan 8.250 nan 0.000 0.434 664 P HA -0.215 nan 4.420 nan 0.000 0.215 664 P C 1.192 178.424 177.300 -0.113 0.000 1.163 664 P CA 1.386 64.507 63.100 0.034 0.000 0.894 664 P CB -0.132 31.673 31.700 0.176 0.000 0.791 665 Y N 1.064 121.156 120.300 -0.346 0.000 2.040 665 Y HA -0.298 4.253 4.550 0.001 0.000 0.275 665 Y C 2.585 178.321 175.900 -0.275 0.000 1.171 665 Y CA 2.376 60.138 58.100 -0.563 0.000 1.123 665 Y CB -0.819 37.379 38.460 -0.438 0.000 0.963 665 Y HN -0.000 nan 8.280 nan 0.000 0.493 666 E N 0.105 120.255 120.200 -0.082 0.000 2.118 666 E HA -0.279 4.071 4.350 0.001 0.000 0.195 666 E C 2.323 178.829 176.600 -0.156 0.000 0.992 666 E CA 2.102 58.429 56.400 -0.122 0.000 0.804 666 E CB -0.223 29.477 29.700 0.001 0.000 0.741 666 E HN 0.519 nan 8.360 nan 0.000 0.458 667 K N 0.926 121.256 120.400 -0.117 0.000 2.097 667 K HA -0.091 4.230 4.320 0.001 0.000 0.206 667 K C 2.074 178.601 176.600 -0.122 0.000 1.049 667 K CA 1.486 57.720 56.287 -0.088 0.000 0.933 667 K CB -0.906 31.563 32.500 -0.051 0.000 0.717 667 K HN 0.198 nan 8.250 nan 0.000 0.442 668 L N 0.108 121.212 121.223 -0.198 0.000 2.072 668 L HA -0.098 4.243 4.340 0.001 0.000 0.205 668 L C 2.592 179.335 176.870 -0.211 0.000 1.079 668 L CA 0.674 55.395 54.840 -0.199 0.000 0.752 668 L CB -0.255 41.643 42.059 -0.269 0.000 0.906 668 L HN 0.187 nan 8.230 nan 0.000 0.436 669 V N -0.091 119.596 119.914 -0.378 0.000 2.407 669 V HA -0.264 3.857 4.120 0.001 0.000 0.248 669 V C 2.350 178.387 176.094 -0.096 0.000 1.055 669 V CA 1.688 63.798 62.300 -0.317 0.000 1.049 669 V CB -0.385 31.134 31.823 -0.507 0.000 0.662 669 V HN 0.452 nan 8.190 nan 0.000 0.455 670 E N -0.391 119.750 120.200 -0.098 0.000 2.106 670 E HA -0.218 4.132 4.350 0.001 0.000 0.192 670 E C 2.414 179.008 176.600 -0.009 0.000 0.984 670 E CA 0.925 57.303 56.400 -0.037 0.000 0.806 670 E CB -0.092 29.582 29.700 -0.042 0.000 0.750 670 E HN 0.425 nan 8.360 nan 0.000 0.458 671 R N 0.030 120.519 120.500 -0.019 0.000 2.092 671 R HA -0.130 4.210 4.340 0.001 0.000 0.231 671 R C 2.091 178.391 176.300 0.000 0.000 1.119 671 R CA 1.040 57.131 56.100 -0.015 0.000 0.970 671 R CB -0.227 30.058 30.300 -0.024 0.000 0.864 671 R HN 0.133 nan 8.270 nan 0.000 0.440 672 F N 1.405 121.285 119.950 -0.117 0.000 2.134 672 F HA -0.180 4.347 4.527 0.001 0.000 0.299 672 F C 1.664 177.416 175.800 -0.081 0.000 1.097 672 F CA 1.576 59.504 58.000 -0.120 0.000 1.264 672 F CB -0.166 38.739 39.000 -0.159 0.000 1.001 672 F HN 0.063 nan 8.300 nan 0.000 0.479 673 N N 0.759 119.559 118.700 0.167 0.000 2.188 673 N HA -0.159 4.582 4.740 0.001 0.000 0.184 673 N C 1.673 177.174 175.510 -0.016 0.000 1.018 673 N CA 1.642 54.750 53.050 0.097 0.000 0.858 673 N CB -0.484 38.071 38.487 0.113 0.000 0.989 673 N HN 0.497 nan 8.380 nan 0.000 0.426 674 E N 0.487 120.670 120.200 -0.028 0.000 2.077 674 E HA -0.091 4.259 4.350 0.001 0.000 0.193 674 E C 1.927 178.492 176.600 -0.059 0.000 0.989 674 E CA 1.013 57.394 56.400 -0.031 0.000 0.800 674 E CB -0.144 29.542 29.700 -0.024 0.000 0.746 674 E HN 0.336 nan 8.360 nan 0.000 0.452 675 M N 0.486 120.007 119.600 -0.131 0.000 2.159 675 M HA -0.162 4.318 4.480 0.001 0.000 0.263 675 M C 2.444 178.647 176.300 -0.161 0.000 1.063 675 M CA 1.524 56.724 55.300 -0.166 0.000 1.110 675 M CB -0.196 32.233 32.600 -0.286 0.000 1.374 675 M HN 0.152 nan 8.290 nan 0.000 0.411 676 A N 0.279 122.930 122.820 -0.282 0.000 1.898 676 A HA 0.013 4.334 4.320 0.001 0.000 0.216 676 A C 2.386 180.011 177.584 0.069 0.000 1.181 676 A CA 1.742 53.675 52.037 -0.173 0.000 0.620 676 A CB -0.923 17.963 19.000 -0.191 0.000 0.819 676 A HN 0.471 nan 8.150 nan 0.000 0.442 677 A N -0.175 122.668 122.820 0.039 0.000 1.877 677 A HA -0.203 4.118 4.320 0.001 0.000 0.216 677 A C 2.051 179.676 177.584 0.068 0.000 1.186 677 A CA 1.835 53.907 52.037 0.059 0.000 0.620 677 A CB -0.643 18.376 19.000 0.031 0.000 0.822 677 A HN 0.671 nan 8.150 nan 0.000 0.443 678 E N -1.146 119.098 120.200 0.072 0.000 2.070 678 E HA -0.258 4.092 4.350 0.001 0.000 0.197 678 E C 1.831 178.563 176.600 0.220 0.000 1.004 678 E CA 1.704 58.171 56.400 0.112 0.000 0.805 678 E CB -0.321 29.455 29.700 0.126 0.000 0.744 678 E HN 0.609 nan 8.360 nan 0.000 0.451 679 F N 1.145 121.159 119.950 0.105 0.000 2.102 679 F HA -0.156 4.371 4.527 0.001 0.000 0.298 679 F C 2.020 177.939 175.800 0.197 0.000 1.105 679 F CA 1.422 59.547 58.000 0.209 0.000 1.239 679 F CB -0.173 38.882 39.000 0.091 0.000 0.991 679 F HN -0.001 nan 8.300 nan 0.000 0.474 680 L N 0.228 121.594 121.223 0.238 0.000 2.191 680 L HA -0.199 4.142 4.340 0.001 0.000 0.212 680 L C 2.689 179.523 176.870 -0.060 0.000 1.103 680 L CA 1.263 56.173 54.840 0.117 0.000 0.769 680 L CB -0.939 41.240 42.059 0.200 0.000 0.908 680 L HN 0.342 nan 8.230 nan 0.000 0.438 681 S N -1.105 114.517 115.700 -0.131 0.000 2.442 681 S HA -0.196 4.274 4.470 0.001 0.000 0.236 681 S C 1.751 176.022 174.600 -0.548 0.000 1.007 681 S CA 0.978 58.991 58.200 -0.312 0.000 0.965 681 S CB -0.478 62.500 63.200 -0.370 0.000 0.773 681 S HN 0.430 nan 8.310 nan 0.000 0.504 682 Y N 0.253 120.280 120.300 -0.454 0.000 2.343 682 Y HA 0.403 4.954 4.550 0.001 0.000 0.294 682 Y C 0.372 175.615 175.900 -1.095 0.000 1.122 682 Y CA -0.155 57.408 58.100 -0.894 0.000 1.173 682 Y CB 0.210 37.877 38.460 -1.321 0.000 1.077 682 Y HN 0.264 nan 8.280 nan 0.000 0.542 683 F N 0.511 120.335 119.950 -0.210 0.000 2.622 683 F HA 0.389 4.917 4.527 0.001 0.000 0.338 683 F C -2.079 173.694 175.800 -0.045 0.000 1.334 683 F CA -2.896 54.974 58.000 -0.216 0.000 1.179 683 F CB 0.701 39.410 39.000 -0.485 0.000 1.471 683 F HN -0.156 nan 8.300 nan 0.000 0.576 684 P HA -0.051 nan 4.420 nan 0.000 0.222 684 P C 0.441 177.896 177.300 0.257 0.000 1.147 684 P CA 1.217 64.403 63.100 0.143 0.000 0.790 684 P CB 0.326 32.057 31.700 0.051 0.000 0.780 685 T N -5.566 109.146 114.554 0.263 0.000 2.864 685 T HA 0.362 4.712 4.350 0.001 0.000 0.299 685 T C 0.965 175.690 174.700 0.042 0.000 1.166 685 T CA -0.716 61.486 62.100 0.170 0.000 1.007 685 T CB 1.425 70.326 68.868 0.055 0.000 1.219 685 T HN -0.287 nan 8.240 nan 0.000 0.506 686 V N 1.580 121.299 119.914 -0.324 0.000 2.407 686 V HA -0.146 3.974 4.120 0.001 0.000 0.248 686 V C 2.691 178.658 176.094 -0.213 0.000 1.055 686 V CA 1.856 63.859 62.300 -0.495 0.000 1.049 686 V CB -0.946 30.547 31.823 -0.550 0.000 0.662 686 V HN 0.899 nan 8.190 nan 0.000 0.455 687 K N 1.236 121.562 120.400 -0.124 0.000 2.097 687 K HA -0.167 4.154 4.320 0.001 0.000 0.206 687 K C 2.349 178.918 176.600 -0.051 0.000 1.049 687 K CA 1.785 58.026 56.287 -0.078 0.000 0.933 687 K CB -0.469 32.004 32.500 -0.046 0.000 0.717 687 K HN 0.644 nan 8.250 nan 0.000 0.442 688 S N 0.652 116.349 115.700 -0.004 0.000 2.447 688 S HA -0.071 4.399 4.470 0.001 0.000 0.233 688 S C 2.045 176.660 174.600 0.025 0.000 1.006 688 S CA 0.854 59.077 58.200 0.038 0.000 0.957 688 S CB -0.306 62.949 63.200 0.092 0.000 0.773 688 S HN 0.032 nan 8.310 nan 0.000 0.507 689 V N 1.833 121.706 119.914 -0.069 0.000 2.535 689 V HA 0.117 4.238 4.120 0.001 0.000 0.246 689 V C 2.845 178.772 176.094 -0.278 0.000 1.045 689 V CA 1.329 63.447 62.300 -0.304 0.000 1.058 689 V CB -1.343 30.062 31.823 -0.697 0.000 0.689 689 V HN 0.621 nan 8.190 nan 0.000 0.461 690 G N 0.481 109.165 108.800 -0.193 0.000 2.442 690 G HA2 -0.251 3.710 3.960 0.001 0.000 0.219 690 G HA3 -0.251 3.710 3.960 0.001 0.000 0.219 690 G C 1.218 176.064 174.900 -0.090 0.000 1.141 690 G CA 0.779 45.797 45.100 -0.137 0.000 0.763 690 G HN 0.514 nan 8.290 nan 0.000 0.554 691 N N 0.407 119.068 118.700 -0.064 0.000 2.434 691 N HA 0.119 4.860 4.740 0.001 0.000 0.196 691 N C 0.359 175.858 175.510 -0.018 0.000 1.183 691 N CA -0.047 52.984 53.050 -0.033 0.000 0.849 691 N CB 0.015 38.492 38.487 -0.016 0.000 0.992 691 N HN 0.272 nan 8.380 nan 0.000 0.460 692 L N 1.215 122.420 121.223 -0.030 0.000 2.477 692 L HA 0.027 4.367 4.340 0.001 0.000 0.272 692 L C 1.547 178.423 176.870 0.010 0.000 1.157 692 L CA 0.016 54.859 54.840 0.006 0.000 0.889 692 L CB 0.799 42.855 42.059 -0.005 0.000 1.158 692 L HN 0.034 nan 8.230 nan 0.000 0.473 693 E N 1.759 121.974 120.200 0.026 0.000 2.024 693 E HA -0.037 4.314 4.350 0.001 0.000 0.190 693 E C 0.879 177.495 176.600 0.027 0.000 0.974 693 E CA 0.776 57.188 56.400 0.020 0.000 0.810 693 E CB 0.113 29.826 29.700 0.021 0.000 0.775 693 E HN 0.706 nan 8.360 nan 0.000 0.453 694 S N 0.777 116.502 115.700 0.041 0.000 2.646 694 S HA 0.165 4.636 4.470 0.001 0.000 0.276 694 S C 1.001 175.630 174.600 0.049 0.000 1.222 694 S CA -0.739 57.484 58.200 0.040 0.000 1.014 694 S CB 1.994 65.219 63.200 0.042 0.000 0.991 694 S HN -0.067 nan 8.310 nan 0.000 0.533 695 E N 0.572 120.796 120.200 0.040 0.000 2.058 695 E HA -0.139 4.212 4.350 0.001 0.000 0.194 695 E C 1.835 178.468 176.600 0.056 0.000 0.997 695 E CA 1.035 57.461 56.400 0.043 0.000 0.801 695 E CB -0.614 29.105 29.700 0.031 0.000 0.746 695 E HN 0.716 nan 8.360 nan 0.000 0.450 696 L N 1.814 123.068 121.223 0.051 0.000 2.021 696 L HA -0.240 4.101 4.340 0.001 0.000 0.215 696 L C 1.641 178.564 176.870 0.088 0.000 1.074 696 L CA 2.056 56.929 54.840 0.054 0.000 0.760 696 L CB -0.338 41.746 42.059 0.041 0.000 0.889 696 L HN -0.058 nan 8.230 nan 0.000 0.433 697 D N -0.683 119.785 120.400 0.114 0.000 2.149 697 D HA -0.137 4.503 4.640 0.001 0.000 0.201 697 D C 2.188 178.637 176.300 0.248 0.000 0.972 697 D CA 1.129 55.254 54.000 0.209 0.000 0.835 697 D CB -0.031 40.897 40.800 0.214 0.000 0.966 697 D HN 0.398 nan 8.370 nan 0.000 0.476 698 K N 0.468 120.961 120.400 0.155 0.000 2.032 698 K HA -0.073 4.247 4.320 0.001 0.000 0.209 698 K C 2.202 178.896 176.600 0.157 0.000 1.048 698 K CA 0.877 57.252 56.287 0.146 0.000 0.927 698 K CB -0.038 32.517 32.500 0.092 0.000 0.712 698 K HN 0.073 nan 8.250 nan 0.000 0.441 699 R N 0.626 121.194 120.500 0.113 0.000 2.091 699 R HA -0.147 4.193 4.340 0.001 0.000 0.238 699 R C 2.502 178.864 176.300 0.102 0.000 1.136 699 R CA 1.432 57.585 56.100 0.088 0.000 0.959 699 R CB -0.306 30.029 30.300 0.059 0.000 0.856 699 R HN 0.203 nan 8.270 nan 0.000 0.437 700 R N 0.234 120.818 120.500 0.140 0.000 2.073 700 R HA -0.179 4.161 4.340 0.001 0.000 0.234 700 R C 2.179 178.616 176.300 0.229 0.000 1.134 700 R CA 1.628 57.824 56.100 0.161 0.000 0.952 700 R CB -0.360 30.042 30.300 0.169 0.000 0.850 700 R HN 0.160 nan 8.270 nan 0.000 0.433 701 F N 0.841 120.787 119.950 -0.006 0.000 2.095 701 F HA -0.183 4.344 4.527 0.000 0.000 0.298 701 F C 1.882 177.697 175.800 0.024 0.000 1.104 701 F CA 1.433 59.214 58.000 -0.365 0.000 1.232 701 F CB -0.638 37.976 39.000 -0.642 0.000 0.987 701 F HN -0.179 nan 8.300 nan 0.000 0.475 702 V N 0.951 120.805 119.914 -0.101 0.000 2.287 702 V HA -0.322 3.798 4.120 0.001 0.000 0.248 702 V C 2.525 178.599 176.094 -0.034 0.000 1.053 702 V CA 2.281 64.541 62.300 -0.068 0.000 1.027 702 V CB -0.571 31.290 31.823 0.064 0.000 0.646 702 V HN 0.396 nan 8.190 nan 0.000 0.447 703 I N -0.837 119.734 120.570 0.001 0.000 2.193 703 I HA -0.203 3.967 4.170 0.001 0.000 0.240 703 I C 2.330 178.433 176.117 -0.024 0.000 1.084 703 I CA 1.394 62.694 61.300 -0.000 0.000 1.365 703 I CB -0.324 37.686 38.000 0.016 0.000 1.064 703 I HN 0.232 nan 8.210 nan 0.000 0.410 704 L N -0.196 121.051 121.223 0.040 0.000 2.012 704 L HA -0.265 4.075 4.340 0.001 0.000 0.210 704 L C 2.624 179.452 176.870 -0.071 0.000 1.073 704 L CA 1.650 56.542 54.840 0.087 0.000 0.748 704 L CB -0.639 41.633 42.059 0.355 0.000 0.891 704 L HN 0.220 nan 8.230 nan 0.000 0.431 705 F N 0.550 120.322 119.950 -0.297 0.000 2.206 705 F HA -0.149 4.379 4.527 0.001 0.000 0.298 705 F C 2.808 178.249 175.800 -0.598 0.000 1.090 705 F CA 1.255 58.886 58.000 -0.616 0.000 1.323 705 F CB -0.192 38.229 39.000 -0.964 0.000 1.028 705 F HN -0.131 nan 8.300 nan 0.000 0.492 706 R N 0.406 120.643 120.500 -0.439 0.000 2.083 706 R HA -0.175 4.165 4.340 0.001 0.000 0.237 706 R C 2.396 178.509 176.300 -0.311 0.000 1.137 706 R CA 1.462 57.318 56.100 -0.406 0.000 0.951 706 R CB -0.714 29.510 30.300 -0.127 0.000 0.851 706 R HN 0.330 nan 8.270 nan 0.000 0.434 707 A N 0.911 123.592 122.820 -0.232 0.000 1.917 707 A HA -0.229 4.092 4.320 0.001 0.000 0.219 707 A C 2.251 179.699 177.584 -0.227 0.000 1.182 707 A CA 1.899 53.827 52.037 -0.182 0.000 0.633 707 A CB -0.514 18.408 19.000 -0.130 0.000 0.819 707 A HN 0.405 nan 8.150 nan 0.000 0.448 708 M N -1.521 117.855 119.600 -0.374 0.000 2.132 708 M HA -0.105 4.376 4.480 0.001 0.000 0.263 708 M C 2.232 178.448 176.300 -0.140 0.000 1.065 708 M CA 1.557 56.646 55.300 -0.351 0.000 1.122 708 M CB -0.374 31.834 32.600 -0.653 0.000 1.365 708 M HN 0.503 nan 8.290 nan 0.000 0.411 709 L N 0.392 121.393 121.223 -0.370 0.000 2.093 709 L HA -0.125 4.215 4.340 0.001 0.000 0.208 709 L C 2.315 179.125 176.870 -0.100 0.000 1.085 709 L CA 1.794 56.528 54.840 -0.177 0.000 0.755 709 L CB -0.482 41.359 42.059 -0.363 0.000 0.904 709 L HN 0.122 nan 8.230 nan 0.000 0.435 710 R N -0.795 119.633 120.500 -0.120 0.000 2.120 710 R HA -0.095 4.246 4.340 0.001 0.000 0.234 710 R C 2.260 178.532 176.300 -0.047 0.000 1.123 710 R CA 1.576 57.636 56.100 -0.066 0.000 0.975 710 R CB -0.404 29.860 30.300 -0.060 0.000 0.866 710 R HN 0.409 nan 8.270 nan 0.000 0.446 711 L N -0.265 120.942 121.223 -0.028 0.000 2.072 711 L HA -0.114 4.226 4.340 0.001 0.000 0.205 711 L C 2.685 179.514 176.870 -0.069 0.000 1.079 711 L CA 1.094 55.939 54.840 0.008 0.000 0.752 711 L CB -0.271 41.867 42.059 0.131 0.000 0.906 711 L HN 0.125 nan 8.230 nan 0.000 0.436 712 R N 0.207 120.633 120.500 -0.122 0.000 2.096 712 R HA -0.151 4.189 4.340 0.001 0.000 0.235 712 R C 2.083 178.201 176.300 -0.303 0.000 1.127 712 R CA 1.462 57.331 56.100 -0.385 0.000 0.968 712 R CB -0.042 29.904 30.300 -0.589 0.000 0.861 712 R HN 0.335 nan 8.270 nan 0.000 0.440 713 N N 0.566 119.163 118.700 -0.171 0.000 2.188 713 N HA -0.182 4.558 4.740 0.001 0.000 0.184 713 N C 1.446 176.895 175.510 -0.102 0.000 1.018 713 N CA 1.224 54.194 53.050 -0.132 0.000 0.858 713 N CB -0.106 38.343 38.487 -0.063 0.000 0.989 713 N HN 0.427 nan 8.380 nan 0.000 0.426 714 E N 0.644 120.809 120.200 -0.059 0.000 2.028 714 E HA -0.134 4.216 4.350 0.001 0.000 0.191 714 E C 1.920 178.583 176.600 0.104 0.000 0.988 714 E CA 1.493 57.908 56.400 0.024 0.000 0.799 714 E CB 0.148 29.874 29.700 0.043 0.000 0.755 714 E HN 0.197 nan 8.360 nan 0.000 0.447 715 V N -0.914 118.999 119.914 -0.001 0.000 2.594 715 V HA -0.125 3.995 4.120 0.001 0.000 0.253 715 V C 2.385 178.526 176.094 0.079 0.000 1.069 715 V CA 2.317 64.661 62.300 0.072 0.000 1.082 715 V CB -1.436 30.323 31.823 -0.108 0.000 0.680 715 V HN 0.277 nan 8.190 nan 0.000 0.469 716 K N 1.247 121.449 120.400 -0.330 0.000 2.362 716 K HA 0.157 4.477 4.320 0.001 0.000 0.200 716 K C 1.980 178.469 176.600 -0.186 0.000 1.046 716 K CA 1.292 57.203 56.287 -0.627 0.000 0.952 716 K CB -1.447 30.630 32.500 -0.706 0.000 0.753 716 K HN 0.809 nan 8.250 nan 0.000 0.466 717 G N -0.727 108.055 108.800 -0.031 0.000 3.124 717 G HA2 0.266 4.226 3.960 0.001 0.000 0.212 717 G HA3 0.266 4.226 3.960 0.001 0.000 0.212 717 G C -0.083 174.796 174.900 -0.035 0.000 1.181 717 G CA -0.204 44.873 45.100 -0.038 0.000 0.803 717 G HN 0.533 nan 8.290 nan 0.000 0.529 718 Y N 0.259 120.582 120.300 0.038 0.000 2.342 718 Y HA 0.233 4.784 4.550 0.001 0.000 0.334 718 Y C 1.415 177.326 175.900 0.018 0.000 1.067 718 Y CA -0.901 57.234 58.100 0.058 0.000 1.128 718 Y CB 1.316 39.880 38.460 0.174 0.000 1.200 718 Y HN -0.035 nan 8.280 nan 0.000 0.464 719 N N 2.032 120.778 118.700 0.076 0.000 2.289 719 N HA -0.177 4.564 4.740 0.001 0.000 0.184 719 N C 0.766 176.270 175.510 -0.009 0.000 1.016 719 N CA 1.475 54.540 53.050 0.026 0.000 0.872 719 N CB 0.149 38.630 38.487 -0.010 0.000 0.973 719 N HN 0.781 nan 8.380 nan 0.000 0.433 720 E N 0.312 120.451 120.200 -0.101 0.000 2.502 720 E HA -0.037 4.314 4.350 0.001 0.000 0.194 720 E C 0.156 176.532 176.600 -0.375 0.000 1.062 720 E CA -0.403 55.815 56.400 -0.303 0.000 0.867 720 E CB -0.407 28.984 29.700 -0.516 0.000 0.888 720 E HN 0.187 nan 8.360 nan 0.000 0.510 721 F N 3.184 122.997 119.950 -0.229 0.000 2.612 721 F HA -0.012 4.515 4.527 0.001 0.000 0.389 721 F C -0.062 175.727 175.800 -0.018 0.000 1.055 721 F CA 0.142 58.134 58.000 -0.014 0.000 1.232 721 F CB 0.488 39.543 39.000 0.092 0.000 1.044 721 F HN -0.164 nan 8.300 nan 0.000 0.560 722 D N 4.882 124.729 120.400 -0.922 0.000 2.696 722 D HA 0.365 5.006 4.640 0.001 0.000 0.251 722 D C 0.461 176.171 176.300 -0.984 0.000 1.188 722 D CA -0.008 53.523 54.000 -0.781 0.000 0.876 722 D CB 1.976 42.576 40.800 -0.333 0.000 1.334 722 D HN 0.689 nan 8.370 nan 0.000 0.540 723 A N 3.816 126.141 122.820 -0.825 0.000 2.076 723 A HA -0.162 4.159 4.320 0.001 0.000 0.220 723 A C 1.604 179.051 177.584 -0.227 0.000 1.160 723 A CA 1.171 52.960 52.037 -0.413 0.000 0.653 723 A CB -0.125 18.811 19.000 -0.106 0.000 0.801 723 A HN 0.562 nan 8.150 nan 0.000 0.455 724 E N 0.452 120.531 120.200 -0.201 0.000 2.347 724 E HA -0.117 4.234 4.350 0.001 0.000 0.196 724 E C 0.690 177.232 176.600 -0.097 0.000 1.008 724 E CA 0.803 57.140 56.400 -0.105 0.000 0.852 724 E CB -0.295 29.356 29.700 -0.082 0.000 0.783 724 E HN 0.599 nan 8.360 nan 0.000 0.505 725 D N 0.175 120.486 120.400 -0.149 0.000 2.348 725 D HA -0.022 4.619 4.640 0.001 0.000 0.216 725 D C 0.602 176.846 176.300 -0.093 0.000 0.970 725 D CA 0.449 54.390 54.000 -0.099 0.000 0.889 725 D CB 0.238 40.996 40.800 -0.070 0.000 0.912 725 D HN 0.157 nan 8.370 nan 0.000 0.524 726 L N 0.232 121.389 121.223 -0.110 0.000 2.317 726 L HA 0.213 4.554 4.340 0.001 0.000 0.281 726 L C 1.540 178.459 176.870 0.082 0.000 1.024 726 L CA -0.410 54.390 54.840 -0.067 0.000 0.810 726 L CB 1.929 43.814 42.059 -0.290 0.000 1.240 726 L HN -0.265 nan 8.230 nan 0.000 0.427 727 T N 2.401 117.079 114.554 0.206 0.000 2.788 727 T HA 0.053 4.404 4.350 0.001 0.000 0.268 727 T C 0.862 175.704 174.700 0.236 0.000 1.044 727 T CA 1.078 63.295 62.100 0.194 0.000 1.139 727 T CB -0.111 68.871 68.868 0.190 0.000 0.867 727 T HN 0.288 nan 8.240 nan 0.000 0.454 728 I N 1.990 122.768 120.570 0.347 0.000 2.342 728 I HA 0.213 4.384 4.170 0.001 0.000 0.291 728 I C 0.032 176.337 176.117 0.312 0.000 1.010 728 I CA -0.780 60.754 61.300 0.390 0.000 1.308 728 I CB 1.375 39.715 38.000 0.567 0.000 1.400 728 I HN 0.087 nan 8.210 nan 0.000 0.488 729 E N 3.894 124.259 120.200 0.275 0.000 2.391 729 E HA -0.001 4.350 4.350 0.001 0.000 0.255 729 E C 0.874 177.624 176.600 0.250 0.000 1.187 729 E CA -0.176 56.345 56.400 0.201 0.000 0.941 729 E CB 0.626 30.426 29.700 0.166 0.000 1.010 729 E HN 0.567 nan 8.360 nan 0.000 0.458 730 E N 0.594 120.904 120.200 0.184 0.000 2.031 730 E HA -0.323 4.028 4.350 0.001 0.000 0.193 730 E C 1.733 178.485 176.600 0.252 0.000 0.994 730 E CA 1.290 57.814 56.400 0.207 0.000 0.800 730 E CB 0.125 29.911 29.700 0.142 0.000 0.752 730 E HN 0.433 nan 8.360 nan 0.000 0.447 731 Q N 0.591 120.504 119.800 0.188 0.000 2.050 731 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 731 Q C 2.159 178.266 176.000 0.178 0.000 0.980 731 Q CA 1.550 57.448 55.803 0.158 0.000 0.840 731 Q CB -0.143 28.658 28.738 0.105 0.000 0.898 731 Q HN 0.094 nan 8.270 nan 0.000 0.424 732 R N -0.506 120.115 120.500 0.201 0.000 2.094 732 R HA -0.168 4.173 4.340 0.001 0.000 0.239 732 R C 2.235 178.745 176.300 0.350 0.000 1.137 732 R CA 1.627 57.852 56.100 0.208 0.000 0.943 732 R CB -1.242 29.250 30.300 0.319 0.000 0.850 732 R HN 0.389 nan 8.270 nan 0.000 0.433 733 F N 1.079 121.243 119.950 0.356 0.000 2.126 733 F HA -0.204 4.324 4.527 0.001 0.000 0.299 733 F C 2.314 178.345 175.800 0.385 0.000 1.096 733 F CA 1.552 59.825 58.000 0.454 0.000 1.255 733 F CB -0.399 38.799 39.000 0.331 0.000 0.997 733 F HN 0.087 nan 8.300 nan 0.000 0.479 734 A N -0.164 122.896 122.820 0.401 0.000 1.908 734 A HA -0.222 4.098 4.320 0.001 0.000 0.218 734 A C 1.975 179.633 177.584 0.123 0.000 1.181 734 A CA 2.152 54.344 52.037 0.259 0.000 0.627 734 A CB -0.925 18.202 19.000 0.211 0.000 0.818 734 A HN 0.440 nan 8.150 nan 0.000 0.445 735 D N -1.664 118.779 120.400 0.071 0.000 2.123 735 D HA -0.084 4.557 4.640 0.001 0.000 0.200 735 D C 1.679 177.922 176.300 -0.095 0.000 0.976 735 D CA 1.086 55.066 54.000 -0.033 0.000 0.831 735 D CB -0.417 40.328 40.800 -0.090 0.000 0.974 735 D HN 0.532 nan 8.370 nan 0.000 0.469 736 Y N 1.465 121.712 120.300 -0.088 0.000 2.165 736 Y HA -0.178 4.373 4.550 0.001 0.000 0.286 736 Y C 2.634 178.222 175.900 -0.521 0.000 1.155 736 Y CA 1.188 59.142 58.100 -0.243 0.000 1.164 736 Y CB -0.498 37.821 38.460 -0.235 0.000 0.978 736 Y HN 0.020 nan 8.280 nan 0.000 0.513 737 Q N -0.815 118.821 119.800 -0.273 0.000 2.124 737 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 737 Q C 2.572 178.600 176.000 0.047 0.000 0.977 737 Q CA 1.768 57.493 55.803 -0.131 0.000 0.850 737 Q CB -0.274 28.578 28.738 0.189 0.000 0.901 737 Q HN 0.379 nan 8.270 nan 0.000 0.429 738 S N -0.151 115.567 115.700 0.030 0.000 2.368 738 S HA -0.140 4.330 4.470 0.001 0.000 0.225 738 S C 1.769 176.375 174.600 0.010 0.000 1.030 738 S CA 1.168 59.386 58.200 0.030 0.000 0.999 738 S CB -0.051 63.157 63.200 0.014 0.000 0.844 738 S HN 0.321 nan 8.310 nan 0.000 0.459 739 K N -0.057 120.344 120.400 0.002 0.000 2.057 739 K HA -0.123 4.198 4.320 0.001 0.000 0.207 739 K C 1.976 178.669 176.600 0.154 0.000 1.049 739 K CA 1.502 57.802 56.287 0.021 0.000 0.931 739 K CB -0.700 31.760 32.500 -0.068 0.000 0.714 739 K HN 0.658 nan 8.250 nan 0.000 0.440 740 Y N 2.214 122.563 120.300 0.081 0.000 2.128 740 Y HA -0.194 4.356 4.550 0.001 0.000 0.284 740 Y C 1.947 177.844 175.900 -0.006 0.000 1.154 740 Y CA 1.330 59.410 58.100 -0.033 0.000 1.149 740 Y CB -0.517 37.674 38.460 -0.449 0.000 0.976 740 Y HN -0.081 nan 8.280 nan 0.000 0.505 741 L N 0.044 121.118 121.223 -0.249 0.000 2.131 741 L HA -0.211 4.129 4.340 0.001 0.000 0.210 741 L C 1.664 178.396 176.870 -0.230 0.000 1.092 741 L CA 1.489 56.149 54.840 -0.299 0.000 0.759 741 L CB -0.544 41.487 42.059 -0.047 0.000 0.903 741 L HN 0.230 nan 8.230 nan 0.000 0.435 742 D N -0.803 119.517 120.400 -0.133 0.000 2.355 742 D HA 0.021 4.661 4.640 0.001 0.000 0.218 742 D C 0.966 177.212 176.300 -0.091 0.000 1.004 742 D CA 0.466 54.411 54.000 -0.091 0.000 0.880 742 D CB 0.175 40.945 40.800 -0.050 0.000 0.911 742 D HN 0.135 nan 8.370 nan 0.000 0.528 743 M N 1.408 120.936 119.600 -0.119 0.000 2.217 743 M HA 0.057 4.538 4.480 0.001 0.000 0.352 743 M C 1.125 177.375 176.300 -0.083 0.000 1.376 743 M CA -0.146 55.115 55.300 -0.065 0.000 1.107 743 M CB 0.743 33.330 32.600 -0.020 0.000 1.723 743 M HN -0.133 nan 8.290 nan 0.000 0.461 744 S N 0.000 115.675 115.700 -0.042 0.000 2.498 744 S HA 0.000 4.471 4.470 0.001 0.000 0.327 744 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 744 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 744 S HN 0.000 nan 8.310 nan 0.000 0.517