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 3ifq_1_C DATA FIRST_RESID 628 DATA SEQUENCE VTRNDVAPTL MSVPQYRPRP ANPDEIGNFI DENLKAADSD PTAPPYDSLL DATA SEQUENCE VFDYEGXGXE AASLXSLNSX XXXXDQDYDY LNEWGNRFKK LADMYGGG 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 628 V HA 0.000 nan 4.120 nan 0.000 0.244 628 V C 0.000 176.006 176.094 -0.146 0.000 1.182 628 V CA 0.000 62.200 62.300 -0.167 0.000 1.235 628 V CB 0.000 31.701 31.823 -0.203 0.000 1.184 629 T N 5.556 120.012 114.554 -0.163 0.000 2.743 629 T HA 0.477 4.828 4.350 0.002 0.000 0.293 629 T C 0.023 174.649 174.700 -0.124 0.000 0.945 629 T CA -0.335 61.698 62.100 -0.112 0.000 1.030 629 T CB 0.552 69.371 68.868 -0.082 0.000 0.912 629 T HN 0.495 nan 8.240 nan 0.000 0.483 630 R N 3.301 123.750 120.500 -0.084 0.000 2.295 630 R HA 0.459 4.800 4.340 0.002 0.000 0.324 630 R C -0.470 175.808 176.300 -0.036 0.000 0.968 630 R CA -0.718 55.342 56.100 -0.067 0.000 0.837 630 R CB 0.721 30.991 30.300 -0.050 0.000 1.133 630 R HN 0.419 nan 8.270 nan 0.000 0.450 631 N N 1.446 120.129 118.700 -0.028 0.000 2.352 631 N HA 0.169 4.910 4.740 0.002 0.000 0.291 631 N C -1.588 173.928 175.510 0.010 0.000 1.040 631 N CA -0.619 52.426 53.050 -0.009 0.000 0.864 631 N CB 1.428 39.905 38.487 -0.016 0.000 1.440 631 N HN 0.321 nan 8.380 nan 0.000 0.483 632 D N 1.080 121.499 120.400 0.031 0.000 2.302 632 D HA 0.267 4.908 4.640 0.002 0.000 0.248 632 D C -0.403 175.908 176.300 0.018 0.000 1.094 632 D CA -0.002 54.037 54.000 0.064 0.000 0.897 632 D CB 1.458 42.343 40.800 0.142 0.000 1.200 632 D HN 0.115 nan 8.370 nan 0.000 0.429 633 V N 1.589 121.507 119.914 0.008 0.000 2.409 633 V HA 0.547 4.668 4.120 0.002 0.000 0.291 633 V C 0.365 176.363 176.094 -0.160 0.000 1.020 633 V CA -1.115 61.149 62.300 -0.061 0.000 0.848 633 V CB 1.389 33.195 31.823 -0.027 0.000 0.990 633 V HN 0.678 nan 8.190 nan 0.000 0.430 634 A N 7.213 129.840 122.820 -0.323 0.000 2.440 634 A HA 0.577 4.898 4.320 0.002 0.000 0.251 634 A C -1.833 175.603 177.584 -0.247 0.000 1.089 634 A CA -1.143 50.561 52.037 -0.556 0.000 0.779 634 A CB -0.003 18.653 19.000 -0.573 0.000 1.022 634 A HN 0.688 nan 8.150 nan 0.000 0.492 635 P HA 0.103 nan 4.420 nan 0.000 0.249 635 P C 0.428 177.702 177.300 -0.045 0.000 1.737 635 P CA 0.113 63.187 63.100 -0.043 0.000 1.128 635 P CB 0.028 31.748 31.700 0.035 0.000 1.942 636 T N 1.391 115.912 114.554 -0.056 0.000 2.951 636 T HA -0.008 4.343 4.350 0.002 0.000 0.268 636 T C 1.539 176.227 174.700 -0.019 0.000 1.073 636 T CA 0.871 62.946 62.100 -0.042 0.000 1.134 636 T CB -0.190 68.651 68.868 -0.045 0.000 0.884 636 T HN 0.293 nan 8.240 nan 0.000 0.479 637 L N 0.702 121.917 121.223 -0.013 0.000 2.675 637 L HA 0.180 4.521 4.340 0.002 0.000 0.239 637 L C 0.152 177.023 176.870 0.002 0.000 1.151 637 L CA 0.047 54.884 54.840 -0.004 0.000 0.905 637 L CB -0.421 41.636 42.059 -0.003 0.000 1.057 637 L HN 0.219 nan 8.230 nan 0.000 0.435 638 M N -0.513 119.089 119.600 0.005 0.000 2.268 638 M HA 0.285 4.766 4.480 0.002 0.000 0.344 638 M C -0.005 176.304 176.300 0.015 0.000 1.106 638 M CA -0.091 55.217 55.300 0.013 0.000 1.010 638 M CB 1.583 34.198 32.600 0.024 0.000 1.649 638 M HN -0.165 nan 8.290 nan 0.000 0.443 639 S N 2.086 117.794 115.700 0.013 0.000 2.537 639 S HA 0.481 4.952 4.470 0.002 0.000 0.275 639 S C 0.327 174.940 174.600 0.022 0.000 1.272 639 S CA -0.952 57.257 58.200 0.016 0.000 1.050 639 S CB 1.056 64.261 63.200 0.009 0.000 0.961 639 S HN 0.560 nan 8.310 nan 0.000 0.496 640 V N 1.848 121.784 119.914 0.036 0.000 2.901 640 V HA 0.272 4.393 4.120 0.002 0.000 0.307 640 V C -1.931 174.184 176.094 0.035 0.000 1.084 640 V CA -1.469 60.865 62.300 0.058 0.000 1.184 640 V CB -0.848 31.028 31.823 0.088 0.000 0.941 640 V HN 0.646 nan 8.190 nan 0.000 0.493 641 P HA 0.221 nan 4.420 nan 0.000 0.271 641 P C -0.968 176.250 177.300 -0.136 0.000 1.244 641 P CA -0.201 62.827 63.100 -0.120 0.000 0.793 641 P CB 0.401 31.947 31.700 -0.257 0.000 0.984 642 Q N 0.135 119.790 119.800 -0.242 0.000 2.341 642 Q HA 0.375 4.716 4.340 0.002 0.000 0.268 642 Q C -1.102 174.758 176.000 -0.234 0.000 1.013 642 Q CA -0.391 55.336 55.803 -0.126 0.000 0.798 642 Q CB 1.166 29.871 28.738 -0.055 0.000 1.253 642 Q HN 0.394 nan 8.270 nan 0.000 0.457 643 Y N 0.839 121.138 120.300 -0.000 0.000 2.342 643 Y HA 0.349 4.900 4.550 0.002 0.000 0.334 643 Y C 0.491 176.409 175.900 0.029 0.000 1.067 643 Y CA -0.874 57.220 58.100 -0.011 0.000 1.128 643 Y CB 1.010 39.464 38.460 -0.010 0.000 1.200 643 Y HN 0.322 nan 8.280 nan 0.000 0.464 644 R N 3.484 124.078 120.500 0.157 0.000 2.623 644 R HA 0.156 4.497 4.340 0.002 0.000 0.271 644 R C -2.302 174.193 176.300 0.325 0.000 1.043 644 R CA -1.491 54.721 56.100 0.186 0.000 1.083 644 R CB -0.169 30.227 30.300 0.161 0.000 0.974 644 R HN 0.375 nan 8.270 nan 0.000 0.436 645 P HA -0.010 nan 4.420 nan 0.000 0.271 645 P C -0.781 176.634 177.300 0.192 0.000 1.244 645 P CA -0.227 62.991 63.100 0.196 0.000 0.793 645 P CB 0.507 32.266 31.700 0.097 0.000 0.984 646 R N 1.534 122.007 120.500 -0.046 0.000 2.265 646 R HA 0.392 4.733 4.340 0.002 0.000 0.319 646 R C -2.106 174.008 176.300 -0.310 0.000 1.006 646 R CA -1.543 54.273 56.100 -0.472 0.000 0.880 646 R CB -0.105 29.888 30.300 -0.511 0.000 1.077 646 R HN 0.365 nan 8.270 nan 0.000 0.454 647 P HA 0.205 nan 4.420 nan 0.000 0.288 647 P C -0.533 176.672 177.300 -0.159 0.000 1.291 647 P CA -0.314 62.688 63.100 -0.163 0.000 0.766 647 P CB 0.740 32.375 31.700 -0.107 0.000 1.242 648 A N -1.077 121.686 122.820 -0.094 0.000 1.993 648 A HA 0.108 4.429 4.320 0.002 0.000 0.202 648 A C 0.518 178.067 177.584 -0.059 0.000 1.461 648 A CA 0.087 52.078 52.037 -0.076 0.000 0.824 648 A CB -0.710 18.259 19.000 -0.051 0.000 1.024 648 A HN 0.520 nan 8.150 nan 0.000 0.507 649 N N 1.837 120.512 118.700 -0.041 0.000 2.434 649 N HA 0.135 4.876 4.740 0.002 0.000 0.268 649 N C -2.226 173.270 175.510 -0.023 0.000 1.256 649 N CA -0.821 52.215 53.050 -0.025 0.000 0.914 649 N CB 0.707 39.186 38.487 -0.013 0.000 1.088 649 N HN 0.109 nan 8.380 nan 0.000 0.478 650 P HA -0.044 nan 4.420 nan 0.000 0.236 650 P C 0.079 177.383 177.300 0.007 0.000 1.172 650 P CA 0.866 63.960 63.100 -0.009 0.000 0.759 650 P CB 0.394 32.090 31.700 -0.007 0.000 0.843 651 D N -0.775 119.629 120.400 0.007 0.000 2.271 651 D HA -0.047 4.594 4.640 0.002 0.000 0.206 651 D C 1.525 177.842 176.300 0.028 0.000 0.967 651 D CA 0.830 54.839 54.000 0.016 0.000 0.867 651 D CB -0.193 40.614 40.800 0.011 0.000 0.960 651 D HN 0.305 nan 8.370 nan 0.000 0.509 652 E N 0.187 120.404 120.200 0.027 0.000 2.400 652 E HA 0.128 4.479 4.350 0.002 0.000 0.195 652 E C 1.918 178.574 176.600 0.092 0.000 1.012 652 E CA -0.188 56.242 56.400 0.049 0.000 0.875 652 E CB 0.444 30.164 29.700 0.034 0.000 0.859 652 E HN 0.185 nan 8.360 nan 0.000 0.498 653 I N 1.223 121.836 120.570 0.071 0.000 2.423 653 I HA -0.202 3.969 4.170 0.002 0.000 0.254 653 I C 2.086 178.315 176.117 0.186 0.000 1.151 653 I CA 1.131 62.510 61.300 0.132 0.000 1.421 653 I CB -0.110 37.926 38.000 0.060 0.000 1.079 653 I HN 0.159 nan 8.210 nan 0.000 0.431 654 G N 0.661 109.527 108.800 0.110 0.000 2.440 654 G HA2 -0.290 3.671 3.960 0.002 0.000 0.218 654 G HA3 -0.290 3.671 3.960 0.002 0.000 0.218 654 G C 1.351 176.303 174.900 0.088 0.000 1.154 654 G CA 0.844 45.996 45.100 0.085 0.000 0.767 654 G HN 0.367 nan 8.290 nan 0.000 0.552 655 N N -0.147 118.612 118.700 0.098 0.000 2.300 655 N HA -0.020 4.721 4.740 0.002 0.000 0.179 655 N C 1.712 177.287 175.510 0.108 0.000 1.016 655 N CA 0.454 53.554 53.050 0.082 0.000 0.876 655 N CB -0.401 38.130 38.487 0.073 0.000 0.979 655 N HN 0.371 nan 8.380 nan 0.000 0.432 656 F N 1.963 121.926 119.950 0.021 0.000 2.069 656 F HA -0.064 4.464 4.527 0.002 0.000 0.298 656 F C 2.055 177.878 175.800 0.039 0.000 1.113 656 F CA 1.253 59.271 58.000 0.030 0.000 1.214 656 F CB -0.434 38.582 39.000 0.027 0.000 0.978 656 F HN -0.114 nan 8.300 nan 0.000 0.474 657 I N 0.470 121.026 120.570 -0.024 0.000 2.208 657 I HA -0.308 3.863 4.170 0.002 0.000 0.245 657 I C 1.845 177.888 176.117 -0.123 0.000 1.097 657 I CA 1.691 62.914 61.300 -0.129 0.000 1.363 657 I CB -0.616 37.416 38.000 0.054 0.000 1.051 657 I HN 0.145 nan 8.210 nan 0.000 0.413 658 D N 0.281 120.650 120.400 -0.052 0.000 2.219 658 D HA -0.131 4.510 4.640 0.002 0.000 0.205 658 D C 2.152 178.412 176.300 -0.067 0.000 0.970 658 D CA 0.830 54.805 54.000 -0.042 0.000 0.851 658 D CB -0.057 40.737 40.800 -0.010 0.000 0.943 658 D HN 0.308 nan 8.370 nan 0.000 0.488 659 E N 0.399 120.540 120.200 -0.099 0.000 2.030 659 E HA -0.019 4.332 4.350 0.002 0.000 0.189 659 E C 1.798 178.310 176.600 -0.146 0.000 0.974 659 E CA 0.408 56.747 56.400 -0.102 0.000 0.807 659 E CB -0.393 29.265 29.700 -0.071 0.000 0.771 659 E HN 0.157 nan 8.360 nan 0.000 0.451 660 N N 1.195 119.751 118.700 -0.240 0.000 2.205 660 N HA -0.145 4.596 4.740 0.002 0.000 0.186 660 N C 1.767 177.239 175.510 -0.063 0.000 1.015 660 N CA 0.404 53.362 53.050 -0.154 0.000 0.862 660 N CB -0.330 38.005 38.487 -0.253 0.000 0.986 660 N HN 0.033 nan 8.380 nan 0.000 0.429 661 L N 1.252 122.423 121.223 -0.086 0.000 2.042 661 L HA -0.143 4.198 4.340 0.002 0.000 0.210 661 L C 2.034 178.875 176.870 -0.048 0.000 1.076 661 L CA 1.642 56.459 54.840 -0.038 0.000 0.749 661 L CB -0.619 41.415 42.059 -0.042 0.000 0.893 661 L HN -0.018 nan 8.230 nan 0.000 0.432 662 K N -0.360 119.995 120.400 -0.076 0.000 2.209 662 K HA -0.051 4.270 4.320 0.002 0.000 0.204 662 K C 1.866 178.395 176.600 -0.118 0.000 1.048 662 K CA 1.420 57.659 56.287 -0.080 0.000 0.940 662 K CB -0.328 32.127 32.500 -0.075 0.000 0.729 662 K HN 0.364 nan 8.250 nan 0.000 0.451 663 A N 0.119 122.823 122.820 -0.195 0.000 1.898 663 A HA 0.158 4.479 4.320 0.002 0.000 0.214 663 A C 2.300 179.725 177.584 -0.265 0.000 1.183 663 A CA 1.311 53.143 52.037 -0.343 0.000 0.622 663 A CB -0.821 17.747 19.000 -0.720 0.000 0.824 663 A HN 0.331 nan 8.150 nan 0.000 0.444 664 A N -0.095 122.665 122.820 -0.101 0.000 2.070 664 A HA -0.144 4.177 4.320 0.002 0.000 0.220 664 A C 1.549 179.146 177.584 0.021 0.000 1.159 664 A CA 1.726 53.813 52.037 0.082 0.000 0.656 664 A CB -0.418 18.696 19.000 0.190 0.000 0.800 664 A HN 0.439 nan 8.150 nan 0.000 0.453 665 D N -0.360 120.030 120.400 -0.018 0.000 2.323 665 D HA 0.037 4.678 4.640 0.002 0.000 0.209 665 D C 0.308 176.593 176.300 -0.025 0.000 0.973 665 D CA 0.703 54.692 54.000 -0.018 0.000 0.874 665 D CB 0.125 40.911 40.800 -0.023 0.000 0.930 665 D HN 0.267 nan 8.370 nan 0.000 0.521 666 S N 0.869 116.542 115.700 -0.044 0.000 2.312 666 S HA 0.076 4.547 4.470 0.002 0.000 0.211 666 S C -0.445 174.134 174.600 -0.035 0.000 1.315 666 S CA -0.602 57.574 58.200 -0.041 0.000 1.267 666 S CB 0.576 63.742 63.200 -0.056 0.000 1.072 666 S HN 0.026 nan 8.310 nan 0.000 0.490 667 D N 2.828 123.223 120.400 -0.008 0.000 2.473 667 D HA 0.277 4.918 4.640 0.002 0.000 0.226 667 D C -1.365 174.955 176.300 0.033 0.000 1.089 667 D CA -2.142 51.869 54.000 0.018 0.000 0.883 667 D CB 1.362 42.195 40.800 0.055 0.000 1.029 667 D HN 0.110 nan 8.370 nan 0.000 0.517 668 P HA -0.081 nan 4.420 nan 0.000 0.226 668 P C 1.127 178.479 177.300 0.087 0.000 1.153 668 P CA 0.588 63.717 63.100 0.048 0.000 0.777 668 P CB 0.350 32.071 31.700 0.035 0.000 0.794 669 T N -0.189 114.419 114.554 0.090 0.000 2.915 669 T HA 0.048 4.399 4.350 0.002 0.000 0.269 669 T C 1.167 175.988 174.700 0.202 0.000 1.071 669 T CA 0.885 63.062 62.100 0.128 0.000 1.132 669 T CB -0.367 68.561 68.868 0.100 0.000 0.878 669 T HN 0.190 nan 8.240 nan 0.000 0.479 670 A N 2.213 125.109 122.820 0.127 0.000 2.340 670 A HA 0.551 4.872 4.320 0.002 0.000 0.268 670 A C -2.234 175.331 177.584 -0.031 0.000 1.100 670 A CA -1.599 50.479 52.037 0.069 0.000 0.803 670 A CB 0.125 19.140 19.000 0.026 0.000 1.043 670 A HN 0.124 nan 8.150 nan 0.000 0.488 671 P HA 0.232 nan 4.420 nan 0.000 0.270 671 P C -2.203 174.937 177.300 -0.266 0.000 1.227 671 P CA -0.440 62.289 63.100 -0.619 0.000 0.788 671 P CB -0.485 30.800 31.700 -0.691 0.000 0.926 672 P HA 0.174 nan 4.420 nan 0.000 0.272 672 P C -1.102 176.057 177.300 -0.236 0.000 1.240 672 P CA 0.156 63.088 63.100 -0.281 0.000 0.791 672 P CB 0.203 31.834 31.700 -0.114 0.000 0.978 673 Y N -0.647 119.655 120.300 0.004 0.000 2.420 673 Y HA 0.286 4.837 4.550 0.001 0.000 0.334 673 Y C 0.563 176.466 175.900 0.004 0.000 1.094 673 Y CA -1.206 56.897 58.100 0.004 0.000 1.126 673 Y CB 0.321 38.783 38.460 0.003 0.000 1.217 673 Y HN 0.263 nan 8.280 nan 0.000 0.462 674 D N 0.667 121.174 120.400 0.177 0.000 2.399 674 D HA 0.269 4.910 4.640 0.002 0.000 0.241 674 D C -0.021 176.332 176.300 0.089 0.000 1.133 674 D CA 0.167 54.226 54.000 0.098 0.000 0.890 674 D CB 0.718 41.559 40.800 0.070 0.000 1.201 674 D HN 0.516 nan 8.370 nan 0.000 0.432 675 S N 0.770 116.507 115.700 0.063 0.000 2.689 675 S HA 0.751 5.222 4.470 0.002 0.000 0.306 675 S C -0.530 174.090 174.600 0.033 0.000 1.104 675 S CA -1.025 57.203 58.200 0.047 0.000 0.973 675 S CB 1.221 64.445 63.200 0.040 0.000 1.121 675 S HN 0.348 nan 8.310 nan 0.000 0.523 676 L N 0.875 122.107 121.223 0.015 0.000 2.346 676 L HA 0.561 4.901 4.340 0.002 0.000 0.274 676 L C -1.223 175.625 176.870 -0.037 0.000 1.007 676 L CA -0.895 53.949 54.840 0.007 0.000 0.818 676 L CB 1.714 43.775 42.059 0.003 0.000 1.284 676 L HN 0.605 nan 8.230 nan 0.000 0.424 677 L N 3.952 125.143 121.223 -0.053 0.000 2.324 677 L HA 0.380 4.721 4.340 0.002 0.000 0.274 677 L C -0.501 176.105 176.870 -0.439 0.000 1.012 677 L CA -0.705 53.980 54.840 -0.257 0.000 0.859 677 L CB 1.601 43.524 42.059 -0.226 0.000 1.224 677 L HN 0.253 nan 8.230 nan 0.000 0.429 678 V N 3.232 122.930 119.914 -0.359 0.000 2.479 678 V HA 0.178 4.299 4.120 0.002 0.000 0.281 678 V C 0.003 175.857 176.094 -0.399 0.000 1.031 678 V CA 0.282 62.438 62.300 -0.238 0.000 1.038 678 V CB -0.055 31.698 31.823 -0.118 0.000 0.981 678 V HN 0.323 nan 8.190 nan 0.000 0.478 679 F N 3.416 123.384 119.950 0.030 0.000 2.492 679 F HA 0.592 5.122 4.527 0.004 0.000 0.327 679 F C 0.370 176.203 175.800 0.056 0.000 1.079 679 F CA -0.837 57.190 58.000 0.045 0.000 0.967 679 F CB 2.024 41.052 39.000 0.046 0.000 1.169 679 F HN 0.633 nan 8.300 nan 0.000 0.472 680 D N 0.827 121.383 120.400 0.260 0.000 3.078 680 D HA 0.019 4.660 4.640 0.002 0.000 0.363 680 D C -1.182 175.229 176.300 0.186 0.000 1.391 680 D CA -0.305 53.797 54.000 0.170 0.000 0.754 680 D CB -0.910 39.946 40.800 0.093 0.000 1.238 680 D HN 0.362 nan 8.370 nan 0.000 0.500 681 Y N 1.549 121.909 120.300 0.100 0.000 2.584 681 Y HA 0.222 4.771 4.550 -0.001 0.000 0.351 681 Y C 1.182 177.106 175.900 0.039 0.000 1.030 681 Y CA 0.019 58.158 58.100 0.065 0.000 1.332 681 Y CB 1.053 39.546 38.460 0.056 0.000 1.148 681 Y HN 0.158 nan 8.280 nan 0.000 0.528 682 E N 4.492 124.457 120.200 -0.392 0.000 2.479 682 E HA 0.304 4.655 4.350 0.002 0.000 0.193 682 E C 0.773 177.066 176.600 -0.512 0.000 1.049 682 E CA 0.557 56.755 56.400 -0.337 0.000 0.870 682 E CB -0.156 29.444 29.700 -0.167 0.000 0.944 682 E HN 1.061 nan 8.360 nan 0.000 0.492 688 A N 1.720 124.540 122.820 -0.001 0.000 2.395 688 A HA 0.582 4.903 4.320 0.002 0.000 0.286 688 A C 0.761 178.345 177.584 0.001 0.000 1.193 688 A CA 0.566 52.603 52.037 0.000 0.000 0.852 688 A CB 0.137 19.137 19.000 -0.000 0.000 1.118 688 A HN 0.596 nan 8.150 nan 0.000 0.524 689 A N 2.027 124.848 122.820 0.002 0.000 2.545 689 A HA 0.450 4.771 4.320 0.002 0.000 0.263 689 A C 0.939 178.524 177.584 0.003 0.000 1.202 689 A CA 0.269 52.307 52.037 0.002 0.000 0.959 689 A CB 0.326 19.327 19.000 0.003 0.000 1.124 689 A HN 0.610 nan 8.150 nan 0.000 0.543 690 S N 0.726 116.427 115.700 0.002 0.000 2.581 690 S HA 0.441 4.912 4.470 0.002 0.000 0.245 690 S C 0.237 174.838 174.600 0.002 0.000 1.115 690 S CA -0.315 57.886 58.200 0.002 0.000 1.093 690 S CB -0.373 62.828 63.200 0.003 0.000 0.853 690 S HN 0.449 nan 8.310 nan 0.000 0.479 694 L N 0.684 121.907 121.223 0.000 0.000 2.592 694 L HA 0.263 4.604 4.340 0.002 0.000 0.227 694 L C 0.250 177.119 176.870 -0.001 0.000 1.127 694 L CA -0.209 54.631 54.840 -0.001 0.000 0.884 694 L CB -0.516 41.543 42.059 -0.001 0.000 1.065 694 L HN 0.540 nan 8.230 nan 0.000 0.457 695 N N 0.980 119.680 118.700 -0.001 0.000 2.454 695 N HA 0.121 4.862 4.740 0.002 0.000 0.254 695 N C 0.153 175.662 175.510 -0.002 0.000 1.228 695 N CA 0.286 53.335 53.050 -0.001 0.000 0.900 695 N CB 1.085 39.573 38.487 0.000 0.000 1.089 695 N HN 0.163 nan 8.380 nan 0.000 0.449 703 Q N 0.239 119.981 119.800 -0.097 0.000 2.360 703 Q HA 0.272 4.613 4.340 0.002 0.000 0.261 703 Q C -1.061 174.876 176.000 -0.105 0.000 0.802 703 Q CA 0.125 55.884 55.803 -0.074 0.000 0.983 703 Q CB 0.800 29.534 28.738 -0.006 0.000 1.211 703 Q HN 0.155 nan 8.270 nan 0.000 0.523 704 D N -0.018 120.326 120.400 -0.092 0.000 2.264 704 D HA 0.138 4.779 4.640 0.002 0.000 0.249 704 D C -0.542 175.694 176.300 -0.107 0.000 1.070 704 D CA 0.016 54.006 54.000 -0.017 0.000 0.912 704 D CB 0.727 41.538 40.800 0.020 0.000 1.193 704 D HN 0.234 nan 8.370 nan 0.000 0.427 705 Y N 0.120 120.401 120.300 -0.030 0.000 2.658 705 Y HA 0.096 4.647 4.550 0.001 0.000 0.276 705 Y C 1.094 176.714 175.900 -0.467 0.000 1.167 705 Y CA -0.470 57.472 58.100 -0.263 0.000 1.230 705 Y CB 0.468 38.748 38.460 -0.301 0.000 1.144 705 Y HN 0.192 nan 8.280 nan 0.000 0.529 706 D N -0.142 120.211 120.400 -0.079 0.000 2.309 706 D HA -0.204 4.437 4.640 0.002 0.000 0.212 706 D C 1.650 177.840 176.300 -0.183 0.000 0.968 706 D CA 1.190 55.131 54.000 -0.099 0.000 0.882 706 D CB -0.240 40.553 40.800 -0.012 0.000 0.918 706 D HN 0.640 nan 8.370 nan 0.000 0.503 707 Y N -0.431 119.722 120.300 -0.246 0.000 2.497 707 Y HA 0.046 4.597 4.550 0.002 0.000 0.292 707 Y C 1.966 177.460 175.900 -0.676 0.000 1.137 707 Y CA 0.268 58.134 58.100 -0.389 0.000 1.285 707 Y CB -0.894 37.296 38.460 -0.450 0.000 0.991 707 Y HN -0.083 nan 8.280 nan 0.000 0.556 708 L N 0.766 121.355 121.223 -1.057 0.000 2.083 708 L HA -0.203 4.138 4.340 0.002 0.000 0.209 708 L C 1.925 178.628 176.870 -0.279 0.000 1.083 708 L CA 1.240 55.594 54.840 -0.811 0.000 0.752 708 L CB -0.599 41.106 42.059 -0.589 0.000 0.899 708 L HN 0.327 nan 8.230 nan 0.000 0.433 709 N N 0.328 118.918 118.700 -0.182 0.000 2.364 709 N HA -0.168 4.573 4.740 0.002 0.000 0.183 709 N C 0.899 176.435 175.510 0.044 0.000 1.022 709 N CA 1.120 54.149 53.050 -0.035 0.000 0.883 709 N CB -0.027 38.441 38.487 -0.031 0.000 0.965 709 N HN 0.510 nan 8.380 nan 0.000 0.438 710 E N -1.247 118.993 120.200 0.067 0.000 2.585 710 E HA 0.046 4.397 4.350 0.002 0.000 0.206 710 E C -0.049 176.792 176.600 0.402 0.000 1.007 710 E CA -0.288 56.224 56.400 0.187 0.000 1.028 710 E CB 0.140 29.942 29.700 0.170 0.000 1.087 710 E HN 0.302 nan 8.360 nan 0.000 0.455 711 W N 1.103 122.411 121.300 0.013 0.000 3.123 711 W HA 0.327 4.987 4.660 0.001 0.000 0.383 711 W C 0.982 177.583 176.519 0.136 0.000 1.102 711 W CA 0.119 57.463 57.345 -0.002 0.000 1.865 711 W CB 0.364 29.675 29.460 -0.247 0.000 1.111 711 W HN 0.144 nan 8.180 nan 0.000 0.621 712 G N 1.892 110.878 108.800 0.309 0.000 2.760 712 G HA2 -0.347 3.614 3.960 0.002 0.000 0.246 712 G HA3 -0.347 3.614 3.960 0.002 0.000 0.246 712 G C 0.989 176.033 174.900 0.240 0.000 1.359 712 G CA -0.058 45.181 45.100 0.230 0.000 0.861 712 G HN 0.164 nan 8.290 nan 0.000 0.541 713 N N 0.210 119.004 118.700 0.157 0.000 2.205 713 N HA -0.163 4.578 4.740 0.002 0.000 0.186 713 N C 1.872 177.442 175.510 0.100 0.000 1.015 713 N CA 1.945 55.062 53.050 0.111 0.000 0.862 713 N CB -0.426 38.101 38.487 0.065 0.000 0.986 713 N HN 0.594 nan 8.380 nan 0.000 0.429 714 R N 0.111 120.678 120.500 0.111 0.000 2.139 714 R HA -0.071 4.270 4.340 0.002 0.000 0.243 714 R C 0.860 177.016 176.300 -0.240 0.000 1.145 714 R CA 0.858 56.913 56.100 -0.074 0.000 0.976 714 R CB -0.860 29.384 30.300 -0.093 0.000 0.866 714 R HN 0.408 nan 8.270 nan 0.000 0.449 715 F N -0.035 119.986 119.950 0.119 0.000 2.683 715 F HA 0.298 4.826 4.527 0.002 0.000 0.306 715 F C 1.593 177.431 175.800 0.064 0.000 1.102 715 F CA -0.467 57.602 58.000 0.114 0.000 1.244 715 F CB 0.309 39.424 39.000 0.191 0.000 1.029 715 F HN -0.169 nan 8.300 nan 0.000 0.545 716 K N 0.579 121.081 120.400 0.170 0.000 2.044 716 K HA -0.181 4.140 4.320 0.002 0.000 0.210 716 K C 1.963 178.605 176.600 0.070 0.000 1.049 716 K CA 1.234 57.582 56.287 0.103 0.000 0.927 716 K CB -0.051 32.490 32.500 0.068 0.000 0.713 716 K HN 0.055 nan 8.250 nan 0.000 0.443 717 K N 0.829 121.259 120.400 0.049 0.000 2.113 717 K HA -0.137 4.184 4.320 0.002 0.000 0.208 717 K C 2.047 178.678 176.600 0.051 0.000 1.047 717 K CA 1.229 57.535 56.287 0.031 0.000 0.928 717 K CB -0.226 32.280 32.500 0.010 0.000 0.716 717 K HN 0.244 nan 8.250 nan 0.000 0.446 718 L N -0.157 121.125 121.223 0.098 0.000 2.446 718 L HA 0.043 4.384 4.340 0.002 0.000 0.219 718 L C 2.312 179.241 176.870 0.099 0.000 1.116 718 L CA 0.239 55.161 54.840 0.137 0.000 0.844 718 L CB -0.214 41.966 42.059 0.202 0.000 0.970 718 L HN 0.047 nan 8.230 nan 0.000 0.457 719 A N 0.225 123.085 122.820 0.067 0.000 1.854 719 A HA -0.183 4.138 4.320 0.002 0.000 0.214 719 A C 1.767 179.350 177.584 -0.002 0.000 1.192 719 A CA 1.624 53.666 52.037 0.008 0.000 0.611 719 A CB -0.402 18.608 19.000 0.016 0.000 0.832 719 A HN 0.312 nan 8.150 nan 0.000 0.442 720 D N -0.842 119.559 120.400 0.003 0.000 2.309 720 D HA -0.124 4.517 4.640 0.002 0.000 0.212 720 D C 1.728 177.999 176.300 -0.048 0.000 0.968 720 D CA 1.170 55.159 54.000 -0.018 0.000 0.882 720 D CB -0.220 40.572 40.800 -0.013 0.000 0.918 720 D HN 0.542 nan 8.370 nan 0.000 0.503 721 M N -1.429 118.142 119.600 -0.049 0.000 2.276 721 M HA -0.058 4.423 4.480 0.002 0.000 0.262 721 M C 1.227 177.363 176.300 -0.273 0.000 1.098 721 M CA 1.064 56.277 55.300 -0.144 0.000 1.167 721 M CB 0.286 32.823 32.600 -0.105 0.000 1.337 721 M HN -0.111 nan 8.290 nan 0.000 0.446 722 Y N -0.614 119.588 120.300 -0.163 0.000 2.581 722 Y HA 0.360 4.910 4.550 0.002 0.000 0.221 722 Y C 1.333 177.136 175.900 -0.162 0.000 1.013 722 Y CA 0.321 58.274 58.100 -0.246 0.000 1.293 722 Y CB -0.713 37.463 38.460 -0.473 0.000 1.082 722 Y HN 0.073 nan 8.280 nan 0.000 0.482 723 G N 0.099 108.933 108.800 0.057 0.000 2.338 723 G HA2 0.475 4.436 3.960 0.002 0.000 0.295 723 G HA3 0.475 4.436 3.960 0.002 0.000 0.295 723 G C -0.310 174.575 174.900 -0.025 0.000 1.132 723 G CA 0.515 45.631 45.100 0.027 0.000 0.922 723 G HN 0.718 nan 8.290 nan 0.000 0.427 724 G N 0.106 108.898 108.800 -0.013 0.000 2.369 724 G HA2 0.576 4.537 3.960 0.002 0.000 0.307 724 G HA3 0.576 4.537 3.960 0.002 0.000 0.307 724 G C -0.279 174.612 174.900 -0.015 0.000 1.327 724 G CA 0.047 45.136 45.100 -0.018 0.000 0.963 724 G HN 1.483 nan 8.290 nan 0.000 0.590 725 G N 0.000 108.793 108.800 -0.012 0.000 5.446 725 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 725 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 725 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 725 G HN 0.000 nan 8.290 nan 0.000 0.925