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_A DATA FIRST_RESID 662 DATA SEQUENCE MKPYEKLVER FNEMAAEFLS YFPTVKSVGN LESELDKRRF VILFRAMLRL DATA SEQUENCE RNEVKGYNEF DAEDLTIEEQ RFADYQSKYL DMS 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 662 M HA 0.000 nan 4.480 nan 0.000 0.227 662 M C 0.000 176.299 176.300 -0.002 0.000 1.140 662 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 662 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 663 K N 0.702 121.104 120.400 0.003 0.000 2.295 663 K HA 0.306 4.627 4.320 0.001 0.000 0.270 663 K C -2.064 174.523 176.600 -0.022 0.000 1.011 663 K CA -1.415 54.876 56.287 0.007 0.000 0.953 663 K CB 0.388 32.901 32.500 0.021 0.000 0.956 663 K HN 0.319 nan 8.250 nan 0.000 0.477 664 P HA -0.265 nan 4.420 nan 0.000 0.217 664 P C 1.025 178.181 177.300 -0.240 0.000 1.158 664 P CA 1.449 64.513 63.100 -0.061 0.000 0.887 664 P CB -0.053 31.682 31.700 0.058 0.000 0.792 665 Y N 0.915 120.881 120.300 -0.557 0.000 2.165 665 Y HA -0.226 4.324 4.550 0.001 0.000 0.286 665 Y C 2.101 177.821 175.900 -0.300 0.000 1.155 665 Y CA 1.768 59.460 58.100 -0.679 0.000 1.164 665 Y CB -0.664 37.437 38.460 -0.598 0.000 0.978 665 Y HN 0.037 nan 8.280 nan 0.000 0.513 666 E N -0.001 120.105 120.200 -0.156 0.000 2.072 666 E HA -0.193 4.157 4.350 0.001 0.000 0.191 666 E C 2.159 178.654 176.600 -0.175 0.000 0.985 666 E CA 1.240 57.551 56.400 -0.150 0.000 0.801 666 E CB -0.155 29.532 29.700 -0.021 0.000 0.750 666 E HN 0.435 nan 8.360 nan 0.000 0.452 667 K N 0.737 121.057 120.400 -0.132 0.000 2.020 667 K HA -0.175 4.146 4.320 0.001 0.000 0.212 667 K C 2.191 178.717 176.600 -0.122 0.000 1.050 667 K CA 1.311 57.538 56.287 -0.100 0.000 0.929 667 K CB -0.208 32.253 32.500 -0.066 0.000 0.714 667 K HN 0.079 nan 8.250 nan 0.000 0.443 668 L N 0.348 121.464 121.223 -0.177 0.000 2.093 668 L HA -0.165 4.175 4.340 0.001 0.000 0.208 668 L C 2.294 179.071 176.870 -0.155 0.000 1.085 668 L CA 0.629 55.381 54.840 -0.146 0.000 0.755 668 L CB -0.373 41.597 42.059 -0.148 0.000 0.904 668 L HN -0.001 nan 8.230 nan 0.000 0.435 669 V N 0.008 119.739 119.914 -0.305 0.000 2.343 669 V HA -0.308 3.813 4.120 0.001 0.000 0.247 669 V C 2.533 178.586 176.094 -0.069 0.000 1.051 669 V CA 2.070 64.224 62.300 -0.243 0.000 1.036 669 V CB -0.416 31.157 31.823 -0.416 0.000 0.654 669 V HN 0.527 nan 8.190 nan 0.000 0.451 670 E N 0.148 120.298 120.200 -0.084 0.000 2.051 670 E HA -0.254 4.096 4.350 0.001 0.000 0.192 670 E C 2.462 179.050 176.600 -0.019 0.000 0.991 670 E CA 1.356 57.733 56.400 -0.038 0.000 0.799 670 E CB -0.082 29.591 29.700 -0.045 0.000 0.748 670 E HN 0.489 nan 8.360 nan 0.000 0.449 671 R N -0.492 119.994 120.500 -0.024 0.000 2.096 671 R HA -0.184 4.157 4.340 0.001 0.000 0.240 671 R C 2.334 178.620 176.300 -0.024 0.000 1.139 671 R CA 1.827 57.914 56.100 -0.022 0.000 0.952 671 R CB -0.507 29.782 30.300 -0.018 0.000 0.854 671 R HN 0.268 nan 8.270 nan 0.000 0.436 672 F N 1.918 121.813 119.950 -0.092 0.000 2.134 672 F HA -0.189 4.338 4.527 0.001 0.000 0.299 672 F C 1.780 177.545 175.800 -0.058 0.000 1.097 672 F CA 1.500 59.445 58.000 -0.092 0.000 1.264 672 F CB -0.134 38.791 39.000 -0.126 0.000 1.001 672 F HN -0.025 nan 8.300 nan 0.000 0.479 673 N N 0.611 119.343 118.700 0.053 0.000 2.270 673 N HA -0.129 4.612 4.740 0.001 0.000 0.181 673 N C 1.704 177.175 175.510 -0.063 0.000 1.016 673 N CA 1.470 54.537 53.050 0.027 0.000 0.870 673 N CB -0.371 38.165 38.487 0.083 0.000 0.979 673 N HN 0.499 nan 8.380 nan 0.000 0.431 674 E N 0.480 120.641 120.200 -0.065 0.000 2.047 674 E HA -0.105 4.246 4.350 0.001 0.000 0.191 674 E C 1.914 178.466 176.600 -0.080 0.000 0.987 674 E CA 0.695 57.063 56.400 -0.054 0.000 0.799 674 E CB -0.086 29.593 29.700 -0.036 0.000 0.752 674 E HN 0.254 nan 8.360 nan 0.000 0.449 675 M N 0.636 120.144 119.600 -0.153 0.000 2.108 675 M HA -0.212 4.268 4.480 0.001 0.000 0.261 675 M C 2.248 178.440 176.300 -0.180 0.000 1.066 675 M CA 1.789 56.983 55.300 -0.176 0.000 1.107 675 M CB -0.040 32.382 32.600 -0.296 0.000 1.356 675 M HN 0.169 nan 8.290 nan 0.000 0.406 676 A N -0.147 122.465 122.820 -0.348 0.000 1.898 676 A HA -0.032 4.289 4.320 0.001 0.000 0.216 676 A C 2.243 179.860 177.584 0.055 0.000 1.181 676 A CA 1.778 53.687 52.037 -0.213 0.000 0.620 676 A CB -1.121 17.710 19.000 -0.281 0.000 0.819 676 A HN 0.624 nan 8.150 nan 0.000 0.442 677 A N -0.313 122.520 122.820 0.021 0.000 1.969 677 A HA -0.110 4.210 4.320 0.001 0.000 0.218 677 A C 1.878 179.498 177.584 0.061 0.000 1.169 677 A CA 1.673 53.742 52.037 0.054 0.000 0.635 677 A CB -0.412 18.603 19.000 0.025 0.000 0.810 677 A HN 0.624 nan 8.150 nan 0.000 0.445 678 E N -1.189 119.051 120.200 0.067 0.000 2.047 678 E HA -0.111 4.240 4.350 0.001 0.000 0.191 678 E C 1.681 178.412 176.600 0.217 0.000 0.987 678 E CA 1.185 57.647 56.400 0.103 0.000 0.799 678 E CB -0.321 29.447 29.700 0.112 0.000 0.752 678 E HN 0.650 nan 8.360 nan 0.000 0.449 679 F N 1.574 121.584 119.950 0.099 0.000 2.063 679 F HA -0.274 4.253 4.527 0.001 0.000 0.298 679 F C 1.840 177.751 175.800 0.184 0.000 1.109 679 F CA 1.567 59.673 58.000 0.177 0.000 1.212 679 F CB -0.191 38.849 39.000 0.067 0.000 0.973 679 F HN -0.061 nan 8.300 nan 0.000 0.480 680 L N 0.134 121.499 121.223 0.237 0.000 2.191 680 L HA -0.217 4.123 4.340 0.001 0.000 0.212 680 L C 2.603 179.459 176.870 -0.023 0.000 1.103 680 L CA 1.384 56.298 54.840 0.123 0.000 0.769 680 L CB -0.928 41.251 42.059 0.201 0.000 0.908 680 L HN 0.368 nan 8.230 nan 0.000 0.438 681 S N -1.727 113.930 115.700 -0.073 0.000 2.481 681 S HA -0.119 4.352 4.470 0.001 0.000 0.231 681 S C 1.686 176.059 174.600 -0.379 0.000 0.996 681 S CA 0.521 58.602 58.200 -0.199 0.000 0.942 681 S CB -0.347 62.719 63.200 -0.225 0.000 0.768 681 S HN 0.409 nan 8.310 nan 0.000 0.520 682 Y N 0.313 120.333 120.300 -0.465 0.000 2.441 682 Y HA 0.414 4.964 4.550 0.001 0.000 0.288 682 Y C 0.195 175.444 175.900 -1.085 0.000 1.118 682 Y CA -0.051 57.525 58.100 -0.874 0.000 1.215 682 Y CB 0.345 37.975 38.460 -1.382 0.000 1.118 682 Y HN 0.249 nan 8.280 nan 0.000 0.547 683 F N 0.763 120.626 119.950 -0.145 0.000 2.660 683 F HA 0.381 4.909 4.527 0.001 0.000 0.352 683 F C -2.006 173.784 175.800 -0.016 0.000 1.257 683 F CA -3.146 54.761 58.000 -0.155 0.000 1.200 683 F CB 0.728 39.502 39.000 -0.377 0.000 1.473 683 F HN -0.152 nan 8.300 nan 0.000 0.561 684 P HA -0.060 nan 4.420 nan 0.000 0.220 684 P C 0.389 177.849 177.300 0.267 0.000 1.148 684 P CA 1.247 64.442 63.100 0.158 0.000 0.803 684 P CB 0.353 32.095 31.700 0.070 0.000 0.782 685 T N -5.568 109.148 114.554 0.269 0.000 2.841 685 T HA 0.376 4.727 4.350 0.001 0.000 0.296 685 T C 0.969 175.689 174.700 0.034 0.000 1.166 685 T CA -0.727 61.476 62.100 0.171 0.000 1.007 685 T CB 1.409 70.314 68.868 0.060 0.000 1.253 685 T HN -0.293 nan 8.240 nan 0.000 0.511 686 V N 0.982 120.728 119.914 -0.280 0.000 2.358 686 V HA -0.060 4.060 4.120 0.001 0.000 0.246 686 V C 2.821 178.792 176.094 -0.206 0.000 1.047 686 V CA 2.051 64.072 62.300 -0.465 0.000 1.035 686 V CB -0.804 30.701 31.823 -0.529 0.000 0.658 686 V HN 0.990 nan 8.190 nan 0.000 0.452 687 K N 0.741 121.067 120.400 -0.124 0.000 2.097 687 K HA -0.192 4.128 4.320 0.001 0.000 0.206 687 K C 2.408 178.974 176.600 -0.057 0.000 1.049 687 K CA 1.577 57.814 56.287 -0.084 0.000 0.933 687 K CB -0.261 32.208 32.500 -0.052 0.000 0.717 687 K HN 0.613 nan 8.250 nan 0.000 0.442 688 S N -0.206 115.489 115.700 -0.008 0.000 2.400 688 S HA -0.130 4.340 4.470 0.001 0.000 0.232 688 S C 1.898 176.507 174.600 0.015 0.000 1.025 688 S CA 1.486 59.710 58.200 0.040 0.000 0.993 688 S CB -0.518 62.748 63.200 0.110 0.000 0.808 688 S HN 0.110 nan 8.310 nan 0.000 0.478 689 V N 2.249 122.107 119.914 -0.093 0.000 2.323 689 V HA 0.019 4.140 4.120 0.001 0.000 0.244 689 V C 3.022 178.945 176.094 -0.285 0.000 1.041 689 V CA 1.643 63.725 62.300 -0.362 0.000 1.025 689 V CB -1.796 29.574 31.823 -0.756 0.000 0.656 689 V HN 0.638 nan 8.190 nan 0.000 0.451 690 G N 0.648 109.324 108.800 -0.207 0.000 2.507 690 G HA2 -0.296 3.664 3.960 0.001 0.000 0.221 690 G HA3 -0.296 3.664 3.960 0.001 0.000 0.221 690 G C 1.312 176.158 174.900 -0.090 0.000 1.119 690 G CA 1.146 46.162 45.100 -0.139 0.000 0.751 690 G HN 0.541 nan 8.290 nan 0.000 0.574 691 N N 0.147 118.810 118.700 -0.062 0.000 2.467 691 N HA 0.088 4.829 4.740 0.001 0.000 0.184 691 N C 0.835 176.337 175.510 -0.013 0.000 1.106 691 N CA -0.085 52.948 53.050 -0.029 0.000 0.892 691 N CB -0.044 38.437 38.487 -0.010 0.000 0.969 691 N HN 0.288 nan 8.380 nan 0.000 0.454 692 L N 1.157 122.367 121.223 -0.022 0.000 2.559 692 L HA -0.058 4.283 4.340 0.001 0.000 0.282 692 L C 1.325 178.198 176.870 0.005 0.000 1.232 692 L CA 0.552 55.399 54.840 0.011 0.000 0.885 692 L CB 0.545 42.602 42.059 -0.003 0.000 1.131 692 L HN 0.141 nan 8.230 nan 0.000 0.498 693 E N 0.833 121.046 120.200 0.022 0.000 2.279 693 E HA 0.019 4.370 4.350 0.001 0.000 0.199 693 E C 0.582 177.195 176.600 0.021 0.000 0.893 693 E CA 0.155 56.563 56.400 0.014 0.000 0.978 693 E CB 0.484 30.191 29.700 0.012 0.000 0.964 693 E HN 0.765 nan 8.360 nan 0.000 0.486 694 S N 1.259 116.979 115.700 0.033 0.000 2.572 694 S HA 0.032 4.502 4.470 0.001 0.000 0.279 694 S C 0.855 175.478 174.600 0.038 0.000 1.341 694 S CA -0.300 57.920 58.200 0.034 0.000 1.043 694 S CB 1.492 64.716 63.200 0.040 0.000 0.887 694 S HN -0.006 nan 8.310 nan 0.000 0.516 695 E N 1.353 121.572 120.200 0.032 0.000 2.204 695 E HA -0.006 4.344 4.350 0.001 0.000 0.194 695 E C 1.621 178.249 176.600 0.047 0.000 0.989 695 E CA 1.008 57.428 56.400 0.034 0.000 0.824 695 E CB -0.378 29.337 29.700 0.024 0.000 0.756 695 E HN 0.758 nan 8.360 nan 0.000 0.477 696 L N 0.467 121.719 121.223 0.048 0.000 2.056 696 L HA -0.188 4.153 4.340 0.001 0.000 0.207 696 L C 1.728 178.646 176.870 0.080 0.000 1.078 696 L CA 1.160 56.032 54.840 0.055 0.000 0.749 696 L CB -0.366 41.721 42.059 0.047 0.000 0.901 696 L HN 0.123 nan 8.230 nan 0.000 0.433 697 D N 0.380 120.838 120.400 0.095 0.000 2.117 697 D HA -0.151 4.490 4.640 0.001 0.000 0.198 697 D C 2.181 178.580 176.300 0.166 0.000 0.982 697 D CA 1.167 55.258 54.000 0.152 0.000 0.828 697 D CB -0.018 40.877 40.800 0.159 0.000 0.967 697 D HN 0.265 nan 8.370 nan 0.000 0.464 698 K N 0.449 120.914 120.400 0.108 0.000 2.063 698 K HA -0.072 4.249 4.320 0.001 0.000 0.208 698 K C 2.089 178.776 176.600 0.145 0.000 1.048 698 K CA 0.792 57.143 56.287 0.107 0.000 0.928 698 K CB 0.103 32.638 32.500 0.059 0.000 0.713 698 K HN -0.026 nan 8.250 nan 0.000 0.442 699 R N 0.891 121.453 120.500 0.103 0.000 2.096 699 R HA -0.109 4.232 4.340 0.001 0.000 0.235 699 R C 2.241 178.599 176.300 0.096 0.000 1.127 699 R CA 1.331 57.483 56.100 0.088 0.000 0.968 699 R CB -0.625 29.710 30.300 0.059 0.000 0.861 699 R HN 0.293 nan 8.270 nan 0.000 0.440 700 R N 0.220 120.788 120.500 0.114 0.000 2.091 700 R HA -0.156 4.184 4.340 0.001 0.000 0.238 700 R C 2.190 178.581 176.300 0.153 0.000 1.136 700 R CA 1.576 57.740 56.100 0.107 0.000 0.959 700 R CB -0.461 29.901 30.300 0.103 0.000 0.856 700 R HN 0.207 nan 8.270 nan 0.000 0.437 701 F N 0.698 120.653 119.950 0.009 0.000 2.084 701 F HA -0.139 4.388 4.527 0.001 0.000 0.296 701 F C 1.868 177.703 175.800 0.057 0.000 1.111 701 F CA 1.554 59.430 58.000 -0.207 0.000 1.224 701 F CB -0.686 37.934 39.000 -0.633 0.000 0.991 701 F HN -0.162 nan 8.300 nan 0.000 0.471 702 V N 1.395 121.231 119.914 -0.129 0.000 2.278 702 V HA -0.368 3.753 4.120 0.001 0.000 0.251 702 V C 2.518 178.625 176.094 0.021 0.000 1.062 702 V CA 2.483 64.770 62.300 -0.022 0.000 1.038 702 V CB -0.784 31.114 31.823 0.124 0.000 0.646 702 V HN 0.463 nan 8.190 nan 0.000 0.447 703 I N -0.954 119.626 120.570 0.016 0.000 2.252 703 I HA -0.222 3.948 4.170 0.001 0.000 0.245 703 I C 2.299 178.399 176.117 -0.029 0.000 1.102 703 I CA 1.391 62.700 61.300 0.014 0.000 1.385 703 I CB -0.252 37.761 38.000 0.022 0.000 1.064 703 I HN 0.248 nan 8.210 nan 0.000 0.414 704 L N -0.585 120.629 121.223 -0.016 0.000 2.056 704 L HA -0.227 4.113 4.340 0.001 0.000 0.207 704 L C 2.559 179.361 176.870 -0.114 0.000 1.078 704 L CA 1.497 56.348 54.840 0.019 0.000 0.749 704 L CB -0.558 41.647 42.059 0.244 0.000 0.901 704 L HN 0.220 nan 8.230 nan 0.000 0.433 705 F N 0.720 120.419 119.950 -0.418 0.000 2.206 705 F HA -0.167 4.360 4.527 0.001 0.000 0.298 705 F C 2.794 178.216 175.800 -0.630 0.000 1.090 705 F CA 1.263 58.851 58.000 -0.686 0.000 1.323 705 F CB -0.206 38.150 39.000 -1.074 0.000 1.028 705 F HN -0.125 nan 8.300 nan 0.000 0.492 706 R N 0.361 120.610 120.500 -0.418 0.000 2.103 706 R HA -0.213 4.127 4.340 0.001 0.000 0.242 706 R C 2.310 178.450 176.300 -0.266 0.000 1.142 706 R CA 1.564 57.468 56.100 -0.327 0.000 0.960 706 R CB -0.643 29.650 30.300 -0.012 0.000 0.858 706 R HN 0.369 nan 8.270 nan 0.000 0.439 707 A N 0.568 123.264 122.820 -0.207 0.000 1.898 707 A HA -0.147 4.173 4.320 0.001 0.000 0.216 707 A C 2.231 179.707 177.584 -0.180 0.000 1.181 707 A CA 1.433 53.380 52.037 -0.150 0.000 0.620 707 A CB -0.404 18.536 19.000 -0.100 0.000 0.819 707 A HN 0.350 nan 8.150 nan 0.000 0.442 708 M N -1.179 118.245 119.600 -0.294 0.000 2.117 708 M HA -0.136 4.345 4.480 0.001 0.000 0.262 708 M C 2.248 178.492 176.300 -0.094 0.000 1.065 708 M CA 1.601 56.770 55.300 -0.218 0.000 1.114 708 M CB -0.451 31.876 32.600 -0.455 0.000 1.361 708 M HN 0.511 nan 8.290 nan 0.000 0.408 709 L N 0.519 121.504 121.223 -0.397 0.000 2.042 709 L HA -0.187 4.153 4.340 0.001 0.000 0.210 709 L C 2.310 179.103 176.870 -0.128 0.000 1.076 709 L CA 1.920 56.609 54.840 -0.251 0.000 0.749 709 L CB -0.532 41.255 42.059 -0.454 0.000 0.893 709 L HN 0.144 nan 8.230 nan 0.000 0.432 710 R N -1.087 119.339 120.500 -0.123 0.000 2.092 710 R HA -0.105 4.235 4.340 0.001 0.000 0.231 710 R C 2.124 178.391 176.300 -0.055 0.000 1.119 710 R CA 1.422 57.480 56.100 -0.071 0.000 0.970 710 R CB -0.520 29.748 30.300 -0.054 0.000 0.864 710 R HN 0.341 nan 8.270 nan 0.000 0.440 711 L N 0.863 122.070 121.223 -0.027 0.000 2.131 711 L HA -0.028 4.313 4.340 0.001 0.000 0.206 711 L C 2.251 179.086 176.870 -0.059 0.000 1.087 711 L CA 1.597 56.447 54.840 0.018 0.000 0.767 711 L CB -0.428 41.699 42.059 0.113 0.000 0.917 711 L HN -0.077 nan 8.230 nan 0.000 0.441 712 R N -0.418 119.995 120.500 -0.145 0.000 2.091 712 R HA -0.166 4.175 4.340 0.001 0.000 0.238 712 R C 2.050 178.142 176.300 -0.347 0.000 1.136 712 R CA 1.708 57.534 56.100 -0.456 0.000 0.959 712 R CB -0.200 29.684 30.300 -0.693 0.000 0.856 712 R HN 0.415 nan 8.270 nan 0.000 0.437 713 N N 0.367 118.930 118.700 -0.229 0.000 2.244 713 N HA -0.177 4.563 4.740 0.001 0.000 0.183 713 N C 1.457 176.873 175.510 -0.157 0.000 1.016 713 N CA 1.250 54.180 53.050 -0.199 0.000 0.866 713 N CB -0.062 38.353 38.487 -0.121 0.000 0.980 713 N HN 0.441 nan 8.380 nan 0.000 0.430 714 E N 0.733 120.878 120.200 -0.091 0.000 2.047 714 E HA -0.126 4.224 4.350 0.001 0.000 0.191 714 E C 1.891 178.553 176.600 0.104 0.000 0.987 714 E CA 1.398 57.795 56.400 -0.004 0.000 0.799 714 E CB 0.091 29.808 29.700 0.028 0.000 0.752 714 E HN 0.162 nan 8.360 nan 0.000 0.449 715 V N -0.488 119.460 119.914 0.056 0.000 2.594 715 V HA -0.181 3.940 4.120 0.001 0.000 0.253 715 V C 1.807 178.013 176.094 0.187 0.000 1.069 715 V CA 1.891 64.317 62.300 0.209 0.000 1.082 715 V CB -0.600 31.235 31.823 0.019 0.000 0.680 715 V HN 0.134 nan 8.190 nan 0.000 0.469 716 K N 1.354 121.569 120.400 -0.308 0.000 2.439 716 K HA 0.107 4.427 4.320 0.001 0.000 0.197 716 K C 1.868 178.335 176.600 -0.222 0.000 1.041 716 K CA 0.903 56.795 56.287 -0.659 0.000 0.970 716 K CB -0.376 31.603 32.500 -0.868 0.000 0.773 716 K HN 0.639 nan 8.250 nan 0.000 0.479 717 G N 0.262 109.006 108.800 -0.094 0.000 3.124 717 G HA2 -0.044 3.917 3.960 0.001 0.000 0.212 717 G HA3 -0.044 3.917 3.960 0.001 0.000 0.212 717 G C -0.406 174.336 174.900 -0.263 0.000 1.181 717 G CA -0.050 44.953 45.100 -0.160 0.000 0.803 717 G HN 0.086 nan 8.290 nan 0.000 0.529 718 Y N -0.430 119.893 120.300 0.039 0.000 2.409 718 Y HA 0.312 4.862 4.550 0.001 0.000 0.339 718 Y C 1.148 177.033 175.900 -0.024 0.000 1.033 718 Y CA -1.235 56.882 58.100 0.028 0.000 1.094 718 Y CB 1.420 39.933 38.460 0.090 0.000 1.210 718 Y HN -0.137 nan 8.280 nan 0.000 0.456 719 N N 1.400 120.140 118.700 0.067 0.000 2.205 719 N HA -0.168 4.573 4.740 0.001 0.000 0.186 719 N C 1.251 176.737 175.510 -0.040 0.000 1.015 719 N CA 1.386 54.442 53.050 0.010 0.000 0.862 719 N CB 0.090 38.574 38.487 -0.006 0.000 0.986 719 N HN 0.762 nan 8.380 nan 0.000 0.429 720 E N 0.103 120.208 120.200 -0.158 0.000 2.476 720 E HA -0.075 4.276 4.350 0.001 0.000 0.191 720 E C 0.035 176.363 176.600 -0.453 0.000 1.064 720 E CA -0.518 55.678 56.400 -0.340 0.000 0.866 720 E CB -0.847 28.576 29.700 -0.463 0.000 0.952 720 E HN 0.200 nan 8.360 nan 0.000 0.492 721 F N 3.160 122.915 119.950 -0.325 0.000 2.623 721 F HA 0.039 4.567 4.527 0.001 0.000 0.383 721 F C -0.294 175.489 175.800 -0.028 0.000 1.077 721 F CA 0.136 58.090 58.000 -0.078 0.000 1.268 721 F CB 0.520 39.560 39.000 0.066 0.000 1.053 721 F HN -0.157 nan 8.300 nan 0.000 0.571 722 D N 4.909 124.745 120.400 -0.939 0.000 2.736 722 D HA 0.385 5.026 4.640 0.001 0.000 0.243 722 D C 0.449 176.122 176.300 -1.045 0.000 1.304 722 D CA 0.030 53.522 54.000 -0.846 0.000 0.934 722 D CB 1.776 42.370 40.800 -0.344 0.000 1.382 722 D HN 0.666 nan 8.370 nan 0.000 0.571 723 A N 3.890 126.082 122.820 -1.047 0.000 1.986 723 A HA -0.191 4.129 4.320 0.001 0.000 0.220 723 A C 1.649 179.079 177.584 -0.257 0.000 1.171 723 A CA 1.240 52.974 52.037 -0.504 0.000 0.640 723 A CB -0.288 18.634 19.000 -0.129 0.000 0.811 723 A HN 0.607 nan 8.150 nan 0.000 0.451 724 E N 0.280 120.349 120.200 -0.218 0.000 2.401 724 E HA -0.146 4.205 4.350 0.001 0.000 0.199 724 E C 0.701 177.248 176.600 -0.088 0.000 1.023 724 E CA 0.892 57.226 56.400 -0.110 0.000 0.859 724 E CB -0.295 29.353 29.700 -0.086 0.000 0.780 724 E HN 0.578 nan 8.360 nan 0.000 0.523 725 D N -0.276 120.046 120.400 -0.131 0.000 2.347 725 D HA 0.043 4.683 4.640 0.001 0.000 0.213 725 D C 0.477 176.744 176.300 -0.056 0.000 0.985 725 D CA 0.319 54.273 54.000 -0.075 0.000 0.879 725 D CB 0.405 41.172 40.800 -0.055 0.000 0.919 725 D HN 0.135 nan 8.370 nan 0.000 0.526 726 L N 0.566 121.749 121.223 -0.066 0.000 2.334 726 L HA 0.296 4.636 4.340 0.001 0.000 0.276 726 L C 0.439 177.365 176.870 0.094 0.000 1.014 726 L CA -0.604 54.228 54.840 -0.013 0.000 0.815 726 L CB 1.953 43.890 42.059 -0.204 0.000 1.268 726 L HN -0.295 nan 8.230 nan 0.000 0.428 727 T N 3.504 118.187 114.554 0.215 0.000 2.932 727 T HA 0.383 4.734 4.350 0.001 0.000 0.312 727 T C 0.092 174.970 174.700 0.297 0.000 1.071 727 T CA 0.127 62.361 62.100 0.222 0.000 1.128 727 T CB 0.090 69.081 68.868 0.205 0.000 0.984 727 T HN 0.473 nan 8.240 nan 0.000 0.549 728 I N 0.605 121.332 120.570 0.262 0.000 8.043 728 I HA -0.168 4.003 4.170 0.001 0.000 0.126 728 I C 0.438 176.715 176.117 0.267 0.000 1.850 728 I CA -0.173 61.323 61.300 0.328 0.000 2.037 728 I CB -0.436 37.861 38.000 0.496 0.000 3.759 728 I HN 0.714 nan 8.210 nan 0.000 0.169 729 E N 5.986 126.331 120.200 0.242 0.000 2.392 729 E HA 0.071 4.422 4.350 0.001 0.000 0.259 729 E C 0.875 177.612 176.600 0.228 0.000 1.108 729 E CA -0.602 55.908 56.400 0.183 0.000 0.916 729 E CB 0.725 30.519 29.700 0.156 0.000 0.989 729 E HN 0.449 nan 8.360 nan 0.000 0.432 730 E N 1.477 121.776 120.200 0.165 0.000 2.070 730 E HA -0.268 4.082 4.350 0.001 0.000 0.197 730 E C 1.810 178.559 176.600 0.249 0.000 1.004 730 E CA 1.437 57.949 56.400 0.186 0.000 0.805 730 E CB -0.065 29.713 29.700 0.131 0.000 0.744 730 E HN 0.427 nan 8.360 nan 0.000 0.451 731 Q N 0.961 120.874 119.800 0.189 0.000 2.020 731 Q HA -0.177 4.163 4.340 0.001 0.000 0.202 731 Q C 2.149 178.268 176.000 0.198 0.000 0.982 731 Q CA 2.125 58.029 55.803 0.168 0.000 0.838 731 Q CB -0.343 28.464 28.738 0.115 0.000 0.899 731 Q HN 0.019 nan 8.270 nan 0.000 0.423 732 R N -0.567 120.064 120.500 0.218 0.000 2.103 732 R HA -0.164 4.176 4.340 0.001 0.000 0.242 732 R C 2.052 178.588 176.300 0.393 0.000 1.142 732 R CA 1.915 58.162 56.100 0.245 0.000 0.960 732 R CB -1.170 29.305 30.300 0.292 0.000 0.858 732 R HN 0.425 nan 8.270 nan 0.000 0.439 733 F N 0.349 120.498 119.950 0.331 0.000 2.134 733 F HA -0.040 4.487 4.527 0.001 0.000 0.299 733 F C 2.095 178.133 175.800 0.396 0.000 1.097 733 F CA 1.618 59.871 58.000 0.422 0.000 1.264 733 F CB -0.692 38.469 39.000 0.269 0.000 1.001 733 F HN 0.158 nan 8.300 nan 0.000 0.479 734 A N -0.010 123.069 122.820 0.430 0.000 1.940 734 A HA -0.235 4.086 4.320 0.001 0.000 0.219 734 A C 1.969 179.635 177.584 0.136 0.000 1.176 734 A CA 2.136 54.334 52.037 0.269 0.000 0.631 734 A CB -1.000 18.130 19.000 0.216 0.000 0.814 734 A HN 0.448 nan 8.150 nan 0.000 0.446 735 D N -1.335 119.121 120.400 0.093 0.000 2.117 735 D HA -0.142 4.499 4.640 0.001 0.000 0.197 735 D C 1.638 177.878 176.300 -0.099 0.000 0.987 735 D CA 1.325 55.309 54.000 -0.027 0.000 0.829 735 D CB -0.454 40.297 40.800 -0.082 0.000 0.961 735 D HN 0.610 nan 8.370 nan 0.000 0.460 736 Y N 1.153 121.416 120.300 -0.062 0.000 2.224 736 Y HA -0.133 4.417 4.550 0.001 0.000 0.289 736 Y C 2.620 178.215 175.900 -0.509 0.000 1.146 736 Y CA 1.034 59.012 58.100 -0.202 0.000 1.182 736 Y CB -0.298 38.081 38.460 -0.135 0.000 0.983 736 Y HN 0.021 nan 8.280 nan 0.000 0.524 737 Q N -0.312 119.336 119.800 -0.253 0.000 2.119 737 Q HA -0.164 4.176 4.340 0.001 0.000 0.201 737 Q C 2.217 178.217 176.000 0.000 0.000 0.972 737 Q CA 1.632 57.317 55.803 -0.197 0.000 0.847 737 Q CB -0.044 28.814 28.738 0.201 0.000 0.903 737 Q HN 0.419 nan 8.270 nan 0.000 0.433 738 S N 0.842 116.545 115.700 0.006 0.000 2.370 738 S HA -0.141 4.330 4.470 0.001 0.000 0.226 738 S C 1.721 176.316 174.600 -0.008 0.000 1.033 738 S CA 1.164 59.370 58.200 0.011 0.000 1.011 738 S CB -0.105 63.092 63.200 -0.006 0.000 0.852 738 S HN 0.307 nan 8.310 nan 0.000 0.457 739 K N 0.660 121.039 120.400 -0.035 0.000 2.057 739 K HA -0.078 4.243 4.320 0.001 0.000 0.207 739 K C 1.917 178.563 176.600 0.077 0.000 1.049 739 K CA 1.238 57.502 56.287 -0.038 0.000 0.931 739 K CB -0.660 31.752 32.500 -0.146 0.000 0.714 739 K HN 0.580 nan 8.250 nan 0.000 0.440 740 Y N 1.873 122.158 120.300 -0.026 0.000 2.163 740 Y HA -0.141 4.410 4.550 0.001 0.000 0.288 740 Y C 2.052 177.953 175.900 0.003 0.000 1.136 740 Y CA 1.245 59.344 58.100 -0.002 0.000 1.147 740 Y CB -0.431 37.798 38.460 -0.386 0.000 0.987 740 Y HN -0.107 nan 8.280 nan 0.000 0.509 741 L N 0.159 121.343 121.223 -0.065 0.000 2.079 741 L HA -0.240 4.101 4.340 0.001 0.000 0.210 741 L C 1.903 178.696 176.870 -0.128 0.000 1.081 741 L CA 1.620 56.379 54.840 -0.135 0.000 0.752 741 L CB -0.581 41.483 42.059 0.007 0.000 0.896 741 L HN 0.211 nan 8.230 nan 0.000 0.433 742 D N -0.752 119.602 120.400 -0.076 0.000 2.224 742 D HA -0.161 4.480 4.640 0.001 0.000 0.205 742 D C 2.098 178.353 176.300 -0.076 0.000 0.965 742 D CA 1.189 55.150 54.000 -0.065 0.000 0.852 742 D CB 0.048 40.818 40.800 -0.049 0.000 0.947 742 D HN 0.282 nan 8.370 nan 0.000 0.494 743 M N 0.055 119.604 119.600 -0.084 0.000 2.510 743 M HA 0.020 4.501 4.480 0.001 0.000 0.256 743 M C 0.501 176.744 176.300 -0.096 0.000 1.132 743 M CA 0.104 55.373 55.300 -0.051 0.000 1.105 743 M CB 0.431 33.061 32.600 0.051 0.000 1.375 743 M HN -0.108 nan 8.290 nan 0.000 0.477 744 S N 0.000 115.572 115.700 -0.213 0.000 2.498 744 S HA 0.000 4.471 4.470 0.001 0.000 0.327 744 S CA 0.000 58.062 58.200 -0.231 0.000 1.107 744 S CB 0.000 62.923 63.200 -0.462 0.000 0.593 744 S HN 0.000 nan 8.310 nan 0.000 0.517