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 1p3i_1_E DATA FIRST_RESID 632 DATA SEQUENCE TGESKKPHRY RPGTVALREI RRYQKSTELL IRKLPFQRLV REIAQDFKTD DATA SEQUENCE LRFQSSAVMA LQEASEAYLV ALFEDTNLCA IHAKRVTIMP KDIQLARRIR DATA SEQUENCE GERA 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 632 T HA 0.000 nan 4.350 nan 0.000 0.228 632 T C 0.000 174.699 174.700 -0.002 0.000 1.109 632 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 632 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 633 G N 1.645 110.443 108.800 -0.002 0.000 2.367 633 G HA2 0.442 4.401 3.960 -0.000 0.000 0.282 633 G HA3 0.442 4.401 3.960 -0.000 0.000 0.282 633 G C 0.555 175.453 174.900 -0.003 0.000 1.140 633 G CA 0.022 45.121 45.100 -0.003 0.000 1.088 633 G HN 0.830 nan 8.290 nan 0.000 0.431 634 E N 0.832 121.029 120.200 -0.004 0.000 2.744 634 E HA 0.035 4.385 4.350 -0.000 0.000 0.210 634 E C 1.138 177.734 176.600 -0.006 0.000 0.950 634 E CA -0.163 56.234 56.400 -0.004 0.000 1.282 634 E CB -0.040 29.657 29.700 -0.004 0.000 1.123 634 E HN 0.304 nan 8.360 nan 0.000 0.544 635 S N 1.476 117.172 115.700 -0.006 0.000 2.493 635 S HA -0.142 4.328 4.470 -0.000 0.000 0.243 635 S C 0.709 175.302 174.600 -0.011 0.000 0.991 635 S CA 1.300 59.495 58.200 -0.008 0.000 0.957 635 S CB -0.411 62.785 63.200 -0.007 0.000 0.756 635 S HN 0.407 nan 8.310 nan 0.000 0.521 636 K N 2.283 122.677 120.400 -0.010 0.000 2.449 636 K HA 0.348 4.668 4.320 -0.000 0.000 0.257 636 K C -0.625 175.967 176.600 -0.012 0.000 0.989 636 K CA -0.919 55.361 56.287 -0.012 0.000 0.916 636 K CB 0.871 33.366 32.500 -0.008 0.000 1.136 636 K HN 0.048 nan 8.250 nan 0.000 0.439 637 K N 2.296 122.684 120.400 -0.020 0.000 2.397 637 K HA 0.149 4.469 4.320 -0.000 0.000 0.265 637 K C -2.167 174.422 176.600 -0.018 0.000 0.982 637 K CA -1.171 55.103 56.287 -0.022 0.000 0.931 637 K CB -0.596 31.884 32.500 -0.034 0.000 0.943 637 K HN 0.296 nan 8.250 nan 0.000 0.501 638 P HA -0.075 nan 4.420 nan 0.000 0.268 638 P C -0.720 176.582 177.300 0.004 0.000 1.205 638 P CA -0.042 63.064 63.100 0.009 0.000 0.771 638 P CB 0.369 32.076 31.700 0.012 0.000 0.858 639 H N 3.861 122.886 119.070 -0.076 0.000 3.001 639 H HA 0.085 4.641 4.556 -0.000 0.000 0.334 639 H C 0.011 175.252 175.328 -0.146 0.000 1.034 639 H CA 0.647 56.615 56.048 -0.134 0.000 1.420 639 H CB 0.494 30.155 29.762 -0.168 0.000 1.405 639 H HN 0.350 nan 8.280 nan 0.000 0.593 640 R N 5.449 125.639 120.500 -0.516 0.000 2.518 640 R HA 0.140 4.480 4.340 -0.000 0.000 0.296 640 R C -1.273 174.816 176.300 -0.352 0.000 1.080 640 R CA -0.608 55.337 56.100 -0.259 0.000 0.922 640 R CB 0.514 30.737 30.300 -0.128 0.000 1.184 640 R HN 0.482 nan 8.270 nan 0.000 0.445 641 Y N 2.434 122.720 120.300 -0.023 0.000 2.550 641 Y HA 0.098 4.648 4.550 -0.000 0.000 0.343 641 Y C 1.050 176.934 175.900 -0.026 0.000 1.245 641 Y CA 0.379 58.480 58.100 0.002 0.000 1.462 641 Y CB 0.630 39.135 38.460 0.076 0.000 1.340 641 Y HN 0.321 nan 8.280 nan 0.000 0.604 642 R N 3.642 124.221 120.500 0.133 0.000 2.531 642 R HA 0.222 4.562 4.340 -0.000 0.000 0.273 642 R C -2.365 173.979 176.300 0.074 0.000 1.070 642 R CA -1.846 54.292 56.100 0.064 0.000 1.112 642 R CB -0.160 30.164 30.300 0.040 0.000 1.049 642 R HN 0.407 nan 8.270 nan 0.000 0.508 643 P HA -0.056 nan 4.420 nan 0.000 0.263 643 P C 0.411 177.727 177.300 0.027 0.000 1.195 643 P CA 0.698 63.818 63.100 0.033 0.000 0.762 643 P CB 0.948 32.660 31.700 0.020 0.000 0.799 644 G N 2.915 111.727 108.800 0.020 0.000 2.339 644 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.209 644 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.209 644 G C 1.174 176.076 174.900 0.003 0.000 1.015 644 G CA 0.380 45.485 45.100 0.009 0.000 0.635 644 G HN 0.442 nan 8.290 nan 0.000 0.499 645 T N 1.148 115.712 114.554 0.018 0.000 2.746 645 T HA -0.021 4.329 4.350 -0.000 0.000 0.267 645 T C 2.413 177.064 174.700 -0.083 0.000 1.039 645 T CA 2.007 64.105 62.100 -0.005 0.000 1.142 645 T CB -0.194 68.719 68.868 0.075 0.000 0.866 645 T HN 0.355 nan 8.240 nan 0.000 0.444 646 V N 1.364 121.230 119.914 -0.080 0.000 2.719 646 V HA 0.035 4.155 4.120 -0.000 0.000 0.252 646 V C 2.810 178.863 176.094 -0.068 0.000 1.065 646 V CA 1.144 63.372 62.300 -0.120 0.000 1.086 646 V CB -1.043 30.731 31.823 -0.082 0.000 0.700 646 V HN 0.493 nan 8.190 nan 0.000 0.467 647 A N -0.001 122.798 122.820 -0.035 0.000 1.930 647 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 647 A C 2.204 179.773 177.584 -0.025 0.000 1.175 647 A CA 1.556 53.581 52.037 -0.020 0.000 0.627 647 A CB -0.436 18.555 19.000 -0.015 0.000 0.815 647 A HN 0.484 nan 8.150 nan 0.000 0.443 648 L N -1.271 119.931 121.223 -0.035 0.000 2.093 648 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 648 L C 2.773 179.609 176.870 -0.057 0.000 1.085 648 L CA 1.290 56.109 54.840 -0.035 0.000 0.755 648 L CB -0.382 41.659 42.059 -0.030 0.000 0.904 648 L HN 0.412 nan 8.230 nan 0.000 0.435 649 R N 0.288 120.735 120.500 -0.087 0.000 2.105 649 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 649 R C 2.049 178.271 176.300 -0.129 0.000 1.135 649 R CA 1.612 57.640 56.100 -0.121 0.000 0.967 649 R CB -0.024 30.174 30.300 -0.170 0.000 0.861 649 R HN 0.460 nan 8.270 nan 0.000 0.442 650 E N 0.091 120.237 120.200 -0.091 0.000 2.046 650 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 650 E C 2.085 178.677 176.600 -0.014 0.000 0.982 650 E CA 1.317 57.674 56.400 -0.071 0.000 0.800 650 E CB -0.094 29.649 29.700 0.072 0.000 0.756 650 E HN 0.358 nan 8.360 nan 0.000 0.449 651 I N 1.030 121.614 120.570 0.023 0.000 2.163 651 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 651 I C 2.488 178.604 176.117 -0.001 0.000 1.085 651 I CA 1.309 62.634 61.300 0.041 0.000 1.347 651 I CB -0.295 37.713 38.000 0.012 0.000 1.044 651 I HN 0.043 nan 8.210 nan 0.000 0.408 652 R N 0.150 120.621 120.500 -0.048 0.000 2.096 652 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 652 R C 2.463 178.702 176.300 -0.102 0.000 1.127 652 R CA 1.247 57.309 56.100 -0.062 0.000 0.968 652 R CB -0.402 29.858 30.300 -0.066 0.000 0.861 652 R HN 0.376 nan 8.270 nan 0.000 0.440 653 R N 0.390 120.771 120.500 -0.198 0.000 2.062 653 R HA -0.143 4.197 4.340 -0.000 0.000 0.231 653 R C 1.788 177.913 176.300 -0.291 0.000 1.136 653 R CA 1.580 57.495 56.100 -0.310 0.000 0.948 653 R CB -0.344 29.644 30.300 -0.520 0.000 0.845 653 R HN 0.274 nan 8.270 nan 0.000 0.430 654 Y N 0.835 121.117 120.300 -0.030 0.000 2.352 654 Y HA -0.124 4.426 4.550 -0.000 0.000 0.292 654 Y C 2.405 178.293 175.900 -0.019 0.000 1.136 654 Y CA 1.024 59.108 58.100 -0.025 0.000 1.227 654 Y CB 0.092 38.534 38.460 -0.030 0.000 0.991 654 Y HN 0.242 nan 8.280 nan 0.000 0.545 655 Q N 0.077 119.932 119.800 0.092 0.000 2.435 655 Q HA -0.132 4.208 4.340 -0.000 0.000 0.207 655 Q C 1.895 177.911 176.000 0.027 0.000 0.956 655 Q CA 0.735 56.571 55.803 0.055 0.000 0.917 655 Q CB 0.078 28.835 28.738 0.033 0.000 0.997 655 Q HN 0.428 nan 8.270 nan 0.000 0.497 656 K N 0.650 121.054 120.400 0.006 0.000 2.284 656 K HA 0.006 4.326 4.320 -0.000 0.000 0.198 656 K C 0.668 177.270 176.600 0.003 0.000 1.048 656 K CA 0.400 56.682 56.287 -0.009 0.000 0.987 656 K CB 0.512 32.990 32.500 -0.037 0.000 0.800 656 K HN 0.098 nan 8.250 nan 0.000 0.486 657 S N -1.542 114.170 115.700 0.022 0.000 2.745 657 S HA 0.185 4.655 4.470 -0.000 0.000 0.292 657 S C 0.579 175.210 174.600 0.050 0.000 1.133 657 S CA -0.611 57.609 58.200 0.034 0.000 0.998 657 S CB 1.626 64.854 63.200 0.046 0.000 1.087 657 S HN 0.003 nan 8.310 nan 0.000 0.551 658 T N -0.261 114.316 114.554 0.040 0.000 3.058 658 T HA 0.240 4.590 4.350 -0.000 0.000 0.278 658 T C -0.417 174.297 174.700 0.023 0.000 0.974 658 T CA -0.248 61.870 62.100 0.030 0.000 0.893 658 T CB -0.416 68.462 68.868 0.017 0.000 1.138 658 T HN 0.765 nan 8.240 nan 0.000 0.529 659 E N 1.346 121.566 120.200 0.032 0.000 2.408 659 E HA 0.350 4.700 4.350 -0.000 0.000 0.259 659 E C -0.118 176.482 176.600 -0.001 0.000 1.110 659 E CA -0.323 56.087 56.400 0.017 0.000 0.929 659 E CB 0.236 29.953 29.700 0.028 0.000 0.971 659 E HN 0.360 nan 8.360 nan 0.000 0.438 660 L N 1.874 123.080 121.223 -0.029 0.000 2.456 660 L HA 0.002 4.342 4.340 -0.000 0.000 0.272 660 L C 0.898 177.730 176.870 -0.065 0.000 1.189 660 L CA 0.015 54.817 54.840 -0.065 0.000 0.846 660 L CB 0.177 42.176 42.059 -0.100 0.000 1.111 660 L HN 0.571 nan 8.230 nan 0.000 0.475 661 L N 3.697 124.865 121.223 -0.092 0.000 2.554 661 L HA 0.247 4.587 4.340 -0.000 0.000 0.225 661 L C 0.513 177.330 176.870 -0.088 0.000 1.104 661 L CA 0.140 54.911 54.840 -0.116 0.000 0.866 661 L CB 0.162 42.107 42.059 -0.190 0.000 1.047 661 L HN 0.490 nan 8.230 nan 0.000 0.468 662 I N 0.568 121.091 120.570 -0.078 0.000 2.385 662 I HA 0.187 4.357 4.170 -0.000 0.000 0.294 662 I C 0.336 176.446 176.117 -0.012 0.000 0.988 662 I CA -0.804 60.478 61.300 -0.030 0.000 1.265 662 I CB 0.958 38.954 38.000 -0.006 0.000 1.388 662 I HN 0.041 nan 8.210 nan 0.000 0.480 663 R N 5.092 125.606 120.500 0.023 0.000 2.583 663 R HA -0.010 4.329 4.340 -0.000 0.000 0.274 663 R C 0.864 177.201 176.300 0.062 0.000 0.998 663 R CA 0.158 56.277 56.100 0.032 0.000 1.081 663 R CB 0.312 30.633 30.300 0.036 0.000 0.940 663 R HN 0.634 nan 8.270 nan 0.000 0.413 664 K N 1.360 121.786 120.400 0.044 0.000 1.985 664 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 664 K C 1.971 178.626 176.600 0.092 0.000 1.047 664 K CA 1.144 57.469 56.287 0.063 0.000 0.932 664 K CB -0.165 32.355 32.500 0.033 0.000 0.716 664 K HN 0.221 nan 8.250 nan 0.000 0.439 665 L N 1.491 122.747 121.223 0.055 0.000 2.017 665 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 665 L C -1.235 175.656 176.870 0.034 0.000 1.073 665 L CA 1.806 56.668 54.840 0.036 0.000 0.745 665 L CB -0.999 41.071 42.059 0.019 0.000 0.894 665 L HN 0.029 nan 8.230 nan 0.000 0.432 666 P HA -0.205 nan 4.420 nan 0.000 0.216 666 P C 1.679 178.999 177.300 0.033 0.000 1.150 666 P CA 1.469 64.587 63.100 0.029 0.000 0.837 666 P CB -0.223 31.502 31.700 0.042 0.000 0.786 667 F N 0.291 120.217 119.950 -0.039 0.000 2.186 667 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 667 F C 2.374 178.128 175.800 -0.077 0.000 1.090 667 F CA 1.426 59.398 58.000 -0.046 0.000 1.307 667 F CB -0.532 38.447 39.000 -0.034 0.000 1.019 667 F HN -0.134 nan 8.300 nan 0.000 0.489 668 Q N 0.193 120.003 119.800 0.018 0.000 2.124 668 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 668 Q C 2.362 178.231 176.000 -0.218 0.000 0.977 668 Q CA 1.529 57.269 55.803 -0.104 0.000 0.850 668 Q CB -0.079 28.643 28.738 -0.027 0.000 0.901 668 Q HN 0.427 nan 8.270 nan 0.000 0.429 669 R N -0.134 120.272 120.500 -0.157 0.000 2.092 669 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 669 R C 2.351 178.526 176.300 -0.209 0.000 1.119 669 R CA 0.906 56.916 56.100 -0.150 0.000 0.970 669 R CB -0.288 29.957 30.300 -0.093 0.000 0.864 669 R HN 0.230 nan 8.270 nan 0.000 0.440 670 L N 0.780 121.839 121.223 -0.274 0.000 2.017 670 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 670 L C 2.078 178.726 176.870 -0.370 0.000 1.073 670 L CA 1.568 56.220 54.840 -0.314 0.000 0.745 670 L CB -0.390 41.445 42.059 -0.374 0.000 0.894 670 L HN -0.122 nan 8.230 nan 0.000 0.432 671 V N -0.034 119.569 119.914 -0.518 0.000 2.332 671 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 671 V C 2.745 178.600 176.094 -0.398 0.000 1.055 671 V CA 2.146 64.157 62.300 -0.481 0.000 1.038 671 V CB -0.695 30.778 31.823 -0.583 0.000 0.651 671 V HN 0.455 nan 8.190 nan 0.000 0.450 672 R N -0.387 119.877 120.500 -0.392 0.000 2.096 672 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 672 R C 2.415 178.646 176.300 -0.114 0.000 1.127 672 R CA 1.735 57.689 56.100 -0.243 0.000 0.968 672 R CB -0.275 29.915 30.300 -0.183 0.000 0.861 672 R HN 0.658 nan 8.270 nan 0.000 0.440 673 E N 0.972 121.086 120.200 -0.142 0.000 2.028 673 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 673 E C 1.958 178.478 176.600 -0.134 0.000 0.988 673 E CA 1.138 57.468 56.400 -0.117 0.000 0.799 673 E CB -0.007 29.617 29.700 -0.128 0.000 0.755 673 E HN 0.252 nan 8.360 nan 0.000 0.447 674 I N 1.090 121.559 120.570 -0.168 0.000 2.179 674 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 674 I C 2.648 178.666 176.117 -0.165 0.000 1.088 674 I CA 1.087 62.255 61.300 -0.220 0.000 1.357 674 I CB -0.403 37.484 38.000 -0.188 0.000 1.051 674 I HN 0.200 nan 8.210 nan 0.000 0.409 675 A N 0.093 122.929 122.820 0.028 0.000 1.908 675 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 675 A C 2.319 180.006 177.584 0.172 0.000 1.181 675 A CA 2.056 54.239 52.037 0.244 0.000 0.627 675 A CB -0.804 18.489 19.000 0.489 0.000 0.818 675 A HN 0.535 nan 8.150 nan 0.000 0.445 676 Q N -0.513 119.334 119.800 0.079 0.000 2.096 676 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 676 Q C 1.012 177.019 176.000 0.012 0.000 0.982 676 Q CA 1.822 57.656 55.803 0.053 0.000 0.850 676 Q CB -0.190 28.559 28.738 0.019 0.000 0.901 676 Q HN 0.590 nan 8.270 nan 0.000 0.422 677 D N -0.638 119.710 120.400 -0.087 0.000 2.350 677 D HA -0.109 4.531 4.640 -0.000 0.000 0.216 677 D C 1.191 177.451 176.300 -0.068 0.000 0.968 677 D CA 0.818 54.738 54.000 -0.134 0.000 0.894 677 D CB -0.066 40.577 40.800 -0.262 0.000 0.909 677 D HN 0.357 nan 8.370 nan 0.000 0.520 678 F N -0.268 119.690 119.950 0.012 0.000 2.274 678 F HA 0.075 4.602 4.527 -0.000 0.000 0.288 678 F C 1.391 177.195 175.800 0.006 0.000 1.069 678 F CA 0.211 58.217 58.000 0.009 0.000 1.343 678 F CB 0.679 39.689 39.000 0.015 0.000 1.089 678 F HN -0.305 nan 8.300 nan 0.000 0.517 679 K N 0.721 121.253 120.400 0.221 0.000 2.550 679 K HA 0.202 4.522 4.320 -0.000 0.000 0.252 679 K C -0.771 175.880 176.600 0.085 0.000 0.943 679 K CA -0.238 56.117 56.287 0.115 0.000 0.806 679 K CB 1.684 34.231 32.500 0.077 0.000 1.289 679 K HN 0.098 nan 8.250 nan 0.000 0.435 680 T N -0.366 114.221 114.554 0.055 0.000 2.788 680 T HA 0.255 4.605 4.350 -0.000 0.000 0.287 680 T C -0.164 174.557 174.700 0.036 0.000 1.007 680 T CA -0.056 62.070 62.100 0.043 0.000 1.005 680 T CB 0.239 69.124 68.868 0.029 0.000 1.012 680 T HN 0.630 nan 8.240 nan 0.000 0.530 681 D N -0.321 120.101 120.400 0.036 0.000 2.689 681 D HA -0.120 4.520 4.640 -0.000 0.000 0.237 681 D C -0.670 175.643 176.300 0.021 0.000 1.148 681 D CA 0.533 54.550 54.000 0.029 0.000 0.656 681 D CB -1.560 39.250 40.800 0.016 0.000 1.050 681 D HN 0.527 nan 8.370 nan 0.000 0.426 682 L N -0.168 121.079 121.223 0.040 0.000 2.343 682 L HA 0.543 4.883 4.340 -0.000 0.000 0.275 682 L C 1.127 178.017 176.870 0.033 0.000 1.056 682 L CA -0.687 54.147 54.840 -0.011 0.000 0.804 682 L CB 1.284 43.321 42.059 -0.038 0.000 1.203 682 L HN -0.044 nan 8.230 nan 0.000 0.440 683 R N 1.511 121.980 120.500 -0.053 0.000 2.828 683 R HA 0.651 4.990 4.340 -0.000 0.000 0.264 683 R C -1.558 174.686 176.300 -0.093 0.000 1.022 683 R CA -0.740 55.380 56.100 0.035 0.000 1.021 683 R CB 1.921 32.227 30.300 0.010 0.000 1.163 683 R HN 0.268 nan 8.270 nan 0.000 0.494 684 F N 0.584 120.544 119.950 0.016 0.000 2.547 684 F HA 0.268 4.795 4.527 -0.000 0.000 0.316 684 F C 0.236 176.049 175.800 0.022 0.000 1.121 684 F CA -0.727 57.285 58.000 0.021 0.000 0.911 684 F CB 2.076 41.092 39.000 0.026 0.000 1.179 684 F HN 0.222 nan 8.300 nan 0.000 0.443 685 Q N 1.017 120.912 119.800 0.158 0.000 2.392 685 Q HA 0.127 4.467 4.340 -0.000 0.000 0.262 685 Q C 1.114 177.207 176.000 0.155 0.000 1.003 685 Q CA 0.310 56.182 55.803 0.114 0.000 0.888 685 Q CB 1.069 29.851 28.738 0.072 0.000 1.260 685 Q HN 0.858 nan 8.270 nan 0.000 0.435 686 S N -0.161 115.605 115.700 0.109 0.000 2.423 686 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 686 S C 1.802 176.458 174.600 0.093 0.000 1.014 686 S CA 1.124 59.384 58.200 0.100 0.000 0.965 686 S CB -0.192 63.049 63.200 0.068 0.000 0.785 686 S HN 0.680 nan 8.310 nan 0.000 0.495 687 S N 2.135 117.884 115.700 0.082 0.000 2.447 687 S HA 0.217 4.687 4.470 -0.000 0.000 0.233 687 S C 1.942 176.597 174.600 0.093 0.000 1.006 687 S CA 0.520 58.762 58.200 0.070 0.000 0.957 687 S CB -0.631 62.600 63.200 0.052 0.000 0.773 687 S HN 0.724 nan 8.310 nan 0.000 0.507 688 A N 1.449 124.350 122.820 0.134 0.000 1.929 688 A HA 0.184 4.504 4.320 -0.000 0.000 0.216 688 A C 2.321 180.031 177.584 0.209 0.000 1.176 688 A CA 1.222 53.368 52.037 0.180 0.000 0.628 688 A CB -0.867 18.279 19.000 0.244 0.000 0.816 688 A HN 0.417 nan 8.150 nan 0.000 0.444 689 V N 0.037 120.066 119.914 0.192 0.000 2.427 689 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 689 V C 2.625 178.813 176.094 0.157 0.000 1.051 689 V CA 1.805 64.194 62.300 0.148 0.000 1.048 689 V CB -0.609 31.257 31.823 0.070 0.000 0.666 689 V HN 0.478 nan 8.190 nan 0.000 0.456 690 M N -0.119 119.539 119.600 0.097 0.000 2.175 690 M HA -0.070 4.409 4.480 -0.000 0.000 0.264 690 M C 2.408 178.725 176.300 0.029 0.000 1.063 690 M CA 2.020 57.343 55.300 0.040 0.000 1.119 690 M CB -1.507 31.109 32.600 0.028 0.000 1.377 690 M HN 0.393 nan 8.290 nan 0.000 0.415 691 A N 0.354 123.213 122.820 0.064 0.000 1.902 691 A HA -0.119 4.200 4.320 -0.000 0.000 0.217 691 A C 2.318 179.942 177.584 0.067 0.000 1.181 691 A CA 1.280 53.350 52.037 0.056 0.000 0.623 691 A CB -0.911 18.130 19.000 0.068 0.000 0.818 691 A HN 0.466 nan 8.150 nan 0.000 0.443 692 L N -1.109 120.190 121.223 0.127 0.000 2.083 692 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 692 L C 2.870 179.822 176.870 0.136 0.000 1.083 692 L CA 1.721 56.676 54.840 0.192 0.000 0.752 692 L CB -0.422 41.814 42.059 0.295 0.000 0.899 692 L HN 0.542 nan 8.230 nan 0.000 0.433 693 Q N -0.382 119.380 119.800 -0.064 0.000 2.123 693 Q HA -0.173 4.167 4.340 -0.000 0.000 0.199 693 Q C 2.114 177.932 176.000 -0.304 0.000 0.966 693 Q CA 0.991 56.432 55.803 -0.603 0.000 0.845 693 Q CB 0.255 28.509 28.738 -0.806 0.000 0.907 693 Q HN 0.421 nan 8.270 nan 0.000 0.439 694 E N 0.106 120.224 120.200 -0.136 0.000 2.072 694 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 694 E C 1.854 178.438 176.600 -0.027 0.000 0.985 694 E CA 1.054 57.410 56.400 -0.072 0.000 0.801 694 E CB -0.146 29.535 29.700 -0.032 0.000 0.750 694 E HN 0.404 nan 8.360 nan 0.000 0.452 695 A N 1.145 123.967 122.820 0.004 0.000 1.902 695 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 695 A C 2.507 180.137 177.584 0.077 0.000 1.181 695 A CA 1.761 53.825 52.037 0.045 0.000 0.623 695 A CB -0.478 18.552 19.000 0.051 0.000 0.818 695 A HN 0.155 nan 8.150 nan 0.000 0.443 696 S N -0.272 115.467 115.700 0.066 0.000 2.368 696 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 696 S C 1.851 176.523 174.600 0.120 0.000 1.030 696 S CA 1.480 59.757 58.200 0.127 0.000 0.999 696 S CB -0.293 63.026 63.200 0.199 0.000 0.844 696 S HN 0.690 nan 8.310 nan 0.000 0.459 697 E N 1.071 121.273 120.200 0.004 0.000 2.107 697 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 697 E C 2.303 178.923 176.600 0.034 0.000 0.982 697 E CA 0.857 57.259 56.400 0.003 0.000 0.809 697 E CB -0.188 29.471 29.700 -0.069 0.000 0.756 697 E HN 0.500 nan 8.360 nan 0.000 0.459 698 A N 0.832 123.677 122.820 0.042 0.000 1.929 698 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 698 A C 1.999 179.613 177.584 0.050 0.000 1.176 698 A CA 1.038 53.099 52.037 0.040 0.000 0.628 698 A CB -0.645 18.379 19.000 0.041 0.000 0.816 698 A HN 0.384 nan 8.150 nan 0.000 0.444 699 Y N 0.657 120.947 120.300 -0.016 0.000 2.145 699 Y HA -0.171 4.379 4.550 -0.000 0.000 0.286 699 Y C 1.886 177.749 175.900 -0.062 0.000 1.145 699 Y CA 1.944 60.027 58.100 -0.028 0.000 1.148 699 Y CB -0.292 38.156 38.460 -0.019 0.000 0.981 699 Y HN 0.205 nan 8.280 nan 0.000 0.507 700 L N -1.219 119.934 121.223 -0.116 0.000 2.093 700 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 700 L C 2.382 179.125 176.870 -0.212 0.000 1.085 700 L CA 0.932 55.606 54.840 -0.276 0.000 0.755 700 L CB -0.725 41.315 42.059 -0.031 0.000 0.904 700 L HN 0.131 nan 8.230 nan 0.000 0.435 701 V N 0.315 120.218 119.914 -0.017 0.000 2.295 701 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 701 V C 2.773 178.869 176.094 0.003 0.000 1.049 701 V CA 1.970 64.319 62.300 0.082 0.000 1.024 701 V CB -0.848 31.008 31.823 0.055 0.000 0.648 701 V HN 0.488 nan 8.190 nan 0.000 0.447 702 A N -0.455 122.312 122.820 -0.089 0.000 1.933 702 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 702 A C 2.141 179.613 177.584 -0.187 0.000 1.175 702 A CA 1.995 53.968 52.037 -0.108 0.000 0.628 702 A CB -0.541 18.396 19.000 -0.104 0.000 0.814 702 A HN 0.468 nan 8.150 nan 0.000 0.444 703 L N -1.424 119.569 121.223 -0.382 0.000 2.093 703 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 703 L C 2.110 178.799 176.870 -0.303 0.000 1.085 703 L CA 1.713 56.285 54.840 -0.447 0.000 0.755 703 L CB -0.667 40.953 42.059 -0.732 0.000 0.904 703 L HN 0.407 nan 8.230 nan 0.000 0.435 704 F N -0.061 119.812 119.950 -0.128 0.000 2.234 704 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 704 F C 2.363 178.129 175.800 -0.057 0.000 1.087 704 F CA 1.103 59.058 58.000 -0.075 0.000 1.340 704 F CB -0.125 38.839 39.000 -0.060 0.000 1.031 704 F HN 0.182 nan 8.300 nan 0.000 0.500 705 E N 0.364 120.626 120.200 0.102 0.000 2.031 705 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 705 E C 1.765 178.380 176.600 0.026 0.000 0.994 705 E CA 1.584 58.015 56.400 0.052 0.000 0.800 705 E CB -0.121 29.589 29.700 0.018 0.000 0.752 705 E HN 0.306 nan 8.360 nan 0.000 0.447 706 D N -0.210 120.182 120.400 -0.013 0.000 2.144 706 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 706 D C 1.965 178.263 176.300 -0.003 0.000 0.984 706 D CA 1.237 55.223 54.000 -0.024 0.000 0.834 706 D CB -0.502 40.264 40.800 -0.057 0.000 0.955 706 D HN 0.119 nan 8.370 nan 0.000 0.465 707 T N 0.815 115.376 114.554 0.011 0.000 2.708 707 T HA -0.165 4.184 4.350 -0.000 0.000 0.266 707 T C 1.750 176.491 174.700 0.069 0.000 1.037 707 T CA 1.276 63.404 62.100 0.046 0.000 1.146 707 T CB -0.307 68.620 68.868 0.097 0.000 0.865 707 T HN 0.054 nan 8.240 nan 0.000 0.435 708 N N 0.992 119.742 118.700 0.083 0.000 2.149 708 N HA -0.005 4.734 4.740 -0.000 0.000 0.188 708 N C 1.680 177.220 175.510 0.050 0.000 1.019 708 N CA 1.029 54.118 53.050 0.065 0.000 0.857 708 N CB -0.464 38.058 38.487 0.059 0.000 0.997 708 N HN 0.354 nan 8.380 nan 0.000 0.426 709 L N -0.733 120.514 121.223 0.039 0.000 2.217 709 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 709 L C 2.251 179.154 176.870 0.055 0.000 1.107 709 L CA 0.507 55.370 54.840 0.037 0.000 0.783 709 L CB -0.293 41.774 42.059 0.013 0.000 0.919 709 L HN 0.292 nan 8.230 nan 0.000 0.442 710 C N -0.405 118.920 119.300 0.043 0.000 2.457 710 C HA -0.060 4.400 4.460 -0.000 0.000 0.278 710 C C 3.115 178.165 174.990 0.100 0.000 1.309 710 C CA 0.660 59.714 59.018 0.060 0.000 1.735 710 C CB -0.855 26.903 27.740 0.031 0.000 1.992 710 C HN 0.606 nan 8.230 nan 0.000 0.493 711 A N 0.687 123.552 122.820 0.074 0.000 1.855 711 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 711 A C 2.002 179.626 177.584 0.066 0.000 1.191 711 A CA 1.546 53.622 52.037 0.064 0.000 0.613 711 A CB -0.657 18.373 19.000 0.050 0.000 0.829 711 A HN 0.556 nan 8.150 nan 0.000 0.442 712 I N -1.054 119.557 120.570 0.067 0.000 2.264 712 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 712 I C 2.461 178.625 176.117 0.079 0.000 1.111 712 I CA 1.850 63.185 61.300 0.059 0.000 1.382 712 I CB -0.414 37.619 38.000 0.054 0.000 1.060 712 I HN 0.562 nan 8.210 nan 0.000 0.418 713 H N 1.077 120.152 119.070 0.009 0.000 2.421 713 H HA -0.055 4.501 4.556 -0.000 0.000 0.298 713 H C 1.915 177.247 175.328 0.007 0.000 1.087 713 H CA 1.463 57.515 56.048 0.008 0.000 1.330 713 H CB 0.108 29.874 29.762 0.007 0.000 1.388 713 H HN 0.306 nan 8.280 nan 0.000 0.526 714 A N 0.138 122.968 122.820 0.017 0.000 2.302 714 A HA 0.143 4.463 4.320 -0.000 0.000 0.219 714 A C 0.611 178.167 177.584 -0.047 0.000 1.243 714 A CA 0.296 52.308 52.037 -0.042 0.000 0.856 714 A CB -0.267 18.745 19.000 0.021 0.000 0.893 714 A HN 0.521 nan 8.150 nan 0.000 0.491 715 K N -1.032 119.342 120.400 -0.044 0.000 3.230 715 K HA -0.180 4.139 4.320 -0.000 0.000 0.285 715 K C -0.104 176.491 176.600 -0.009 0.000 1.196 715 K CA 1.002 57.271 56.287 -0.030 0.000 0.838 715 K CB -1.350 31.123 32.500 -0.044 0.000 1.262 715 K HN 0.665 nan 8.250 nan 0.000 0.492 716 R N -0.265 120.237 120.500 0.004 0.000 2.893 716 R HA 0.500 4.840 4.340 -0.000 0.000 0.245 716 R C 1.158 177.466 176.300 0.014 0.000 1.192 716 R CA -0.127 55.978 56.100 0.009 0.000 1.077 716 R CB 1.256 31.565 30.300 0.014 0.000 1.253 716 R HN 0.060 nan 8.270 nan 0.000 0.505 717 V N -3.463 116.459 119.914 0.012 0.000 3.337 717 V HA 0.299 4.418 4.120 -0.000 0.000 0.307 717 V C -0.305 175.795 176.094 0.010 0.000 1.505 717 V CA -0.191 62.116 62.300 0.012 0.000 1.072 717 V CB 1.097 32.924 31.823 0.007 0.000 0.929 717 V HN 0.557 nan 8.190 nan 0.000 0.455 718 T N 4.332 118.894 114.554 0.013 0.000 2.786 718 T HA 0.681 5.031 4.350 -0.000 0.000 0.283 718 T C -0.079 174.634 174.700 0.022 0.000 0.992 718 T CA -0.188 61.919 62.100 0.011 0.000 0.954 718 T CB 1.690 70.563 68.868 0.009 0.000 0.934 718 T HN 0.537 nan 8.240 nan 0.000 0.440 719 I N 1.462 122.048 120.570 0.027 0.000 2.529 719 I HA 0.587 4.757 4.170 -0.000 0.000 0.284 719 I C -0.220 175.929 176.117 0.052 0.000 1.082 719 I CA -0.404 60.926 61.300 0.051 0.000 1.406 719 I CB 0.430 38.480 38.000 0.084 0.000 1.405 719 I HN 0.473 nan 8.210 nan 0.000 0.548 720 M N 5.238 124.871 119.600 0.055 0.000 2.727 720 M HA 0.426 4.905 4.480 -0.000 0.000 0.300 720 M C -1.915 174.418 176.300 0.054 0.000 1.246 720 M CA -1.514 53.815 55.300 0.049 0.000 0.835 720 M CB 2.011 34.633 32.600 0.036 0.000 1.755 720 M HN 0.267 nan 8.290 nan 0.000 0.473 721 P HA -0.215 nan 4.420 nan 0.000 0.216 721 P C 0.656 177.976 177.300 0.033 0.000 1.150 721 P CA 1.511 64.637 63.100 0.042 0.000 0.843 721 P CB -0.113 31.608 31.700 0.035 0.000 0.787 722 K N -0.914 119.505 120.400 0.031 0.000 2.209 722 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 722 K C 1.176 177.794 176.600 0.029 0.000 1.048 722 K CA 1.558 57.861 56.287 0.028 0.000 0.940 722 K CB -0.699 31.818 32.500 0.028 0.000 0.729 722 K HN 0.126 nan 8.250 nan 0.000 0.451 723 D N 1.641 122.063 120.400 0.036 0.000 2.120 723 D HA -0.031 4.609 4.640 -0.000 0.000 0.202 723 D C 2.173 178.485 176.300 0.020 0.000 0.972 723 D CA 0.938 54.959 54.000 0.036 0.000 0.837 723 D CB -0.166 40.665 40.800 0.051 0.000 0.989 723 D HN 0.223 nan 8.370 nan 0.000 0.469 724 I N 1.136 121.718 120.570 0.021 0.000 2.151 724 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 724 I C 2.520 178.629 176.117 -0.013 0.000 1.080 724 I CA 1.354 62.647 61.300 -0.013 0.000 1.339 724 I CB -0.266 37.726 38.000 -0.014 0.000 1.039 724 I HN -0.016 nan 8.210 nan 0.000 0.409 725 Q N 0.115 119.918 119.800 0.003 0.000 2.096 725 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 725 Q C 2.247 178.249 176.000 0.003 0.000 0.982 725 Q CA 1.662 57.468 55.803 0.006 0.000 0.850 725 Q CB -0.279 28.466 28.738 0.013 0.000 0.901 725 Q HN 0.402 nan 8.270 nan 0.000 0.422 726 L N 0.348 121.574 121.223 0.005 0.000 2.046 726 L HA -0.112 4.227 4.340 -0.000 0.000 0.208 726 L C 2.095 178.959 176.870 -0.011 0.000 1.077 726 L CA 2.020 56.861 54.840 0.001 0.000 0.747 726 L CB -0.687 41.377 42.059 0.007 0.000 0.896 726 L HN 0.141 nan 8.230 nan 0.000 0.432 727 A N -0.338 122.472 122.820 -0.018 0.000 1.902 727 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 727 A C 2.400 179.968 177.584 -0.027 0.000 1.181 727 A CA 1.625 53.643 52.037 -0.032 0.000 0.623 727 A CB -0.527 18.445 19.000 -0.047 0.000 0.818 727 A HN 0.501 nan 8.150 nan 0.000 0.443 728 R N -1.002 119.487 120.500 -0.018 0.000 2.115 728 R HA -0.075 4.264 4.340 -0.000 0.000 0.230 728 R C 2.447 178.752 176.300 0.008 0.000 1.111 728 R CA 1.290 57.392 56.100 0.003 0.000 0.976 728 R CB -0.311 29.999 30.300 0.016 0.000 0.870 728 R HN 0.610 nan 8.270 nan 0.000 0.445 729 R N 1.245 121.746 120.500 0.002 0.000 2.070 729 R HA -0.080 4.260 4.340 -0.000 0.000 0.233 729 R C 2.223 178.522 176.300 -0.001 0.000 1.137 729 R CA 1.405 57.507 56.100 0.003 0.000 0.945 729 R CB -0.273 30.028 30.300 0.002 0.000 0.845 729 R HN 0.097 nan 8.270 nan 0.000 0.430 730 I N 0.541 121.106 120.570 -0.009 0.000 2.286 730 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 730 I C 2.288 178.400 176.117 -0.008 0.000 1.115 730 I CA 1.252 62.544 61.300 -0.013 0.000 1.392 730 I CB -0.211 37.773 38.000 -0.026 0.000 1.065 730 I HN 0.187 nan 8.210 nan 0.000 0.418 731 R N 0.766 121.263 120.500 -0.005 0.000 2.285 731 R HA -0.040 4.300 4.340 -0.000 0.000 0.213 731 R C 1.480 177.788 176.300 0.013 0.000 1.068 731 R CA 0.806 56.909 56.100 0.004 0.000 1.004 731 R CB -0.217 30.090 30.300 0.012 0.000 0.873 731 R HN 0.564 nan 8.270 nan 0.000 0.467 732 G N 0.696 109.502 108.800 0.011 0.000 2.141 732 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.242 732 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.242 732 G C 0.415 175.326 174.900 0.018 0.000 0.982 732 G CA 0.293 45.400 45.100 0.012 0.000 0.662 732 G HN 0.451 nan 8.290 nan 0.000 0.527 733 E N -0.487 119.729 120.200 0.026 0.000 2.478 733 E HA 0.107 4.457 4.350 -0.000 0.000 0.194 733 E C 2.147 178.762 176.600 0.024 0.000 1.045 733 E CA 0.899 57.319 56.400 0.033 0.000 0.868 733 E CB 0.039 29.775 29.700 0.060 0.000 0.885 733 E HN 0.793 nan 8.360 nan 0.000 0.505 734 R N -1.421 119.090 120.500 0.017 0.000 2.471 734 R HA 0.491 4.831 4.340 -0.000 0.000 0.326 734 R C -0.057 176.249 176.300 0.010 0.000 0.875 734 R CA 0.133 56.241 56.100 0.014 0.000 1.102 734 R CB 0.798 31.107 30.300 0.015 0.000 1.749 734 R HN 0.011 nan 8.270 nan 0.000 0.487 735 A N 0.000 122.825 122.820 0.009 0.000 2.254 735 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 735 A CA 0.000 52.041 52.037 0.007 0.000 0.836 735 A CB 0.000 19.004 19.000 0.006 0.000 0.831 735 A HN 0.000 nan 8.150 nan 0.000 0.486