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 1p3l_1_E DATA FIRST_RESID 637 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAS EAYLVALFED TNLCAIHAKR VHIMPKDIQL ARRIRGERA 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 637 K HA 0.000 nan 4.320 nan 0.000 0.191 637 K C 0.000 176.605 176.600 0.008 0.000 0.988 637 K CA 0.000 56.288 56.287 0.001 0.000 0.838 637 K CB 0.000 32.501 32.500 0.002 0.000 1.064 638 P HA 0.626 nan 4.420 nan 0.000 0.342 638 P C -1.328 176.009 177.300 0.060 0.000 1.231 638 P CA -0.386 62.728 63.100 0.023 0.000 0.801 638 P CB 1.504 33.207 31.700 0.006 0.000 1.419 639 H N -0.468 118.558 119.070 -0.073 0.000 3.153 639 H HA 0.439 4.996 4.556 0.000 0.000 0.323 639 H C -1.579 173.661 175.328 -0.147 0.000 1.096 639 H CA -0.490 55.484 56.048 -0.122 0.000 1.385 639 H CB 1.748 31.426 29.762 -0.141 0.000 2.027 639 H HN 0.710 nan 8.280 nan 0.000 0.499 640 R N 4.855 125.155 120.500 -0.332 0.000 2.536 640 R HA 0.268 4.608 4.340 0.000 0.000 0.269 640 R C -1.503 174.637 176.300 -0.267 0.000 1.113 640 R CA -0.542 55.469 56.100 -0.148 0.000 0.948 640 R CB 1.281 31.545 30.300 -0.060 0.000 1.237 640 R HN 0.417 nan 8.270 nan 0.000 0.441 641 Y N 2.618 122.938 120.300 0.033 0.000 2.411 641 Y HA 0.255 4.805 4.550 0.000 0.000 0.333 641 Y C 0.912 176.806 175.900 -0.009 0.000 1.186 641 Y CA 0.003 58.110 58.100 0.011 0.000 1.381 641 Y CB 0.862 39.354 38.460 0.053 0.000 1.273 641 Y HN 0.300 nan 8.280 nan 0.000 0.546 642 R N 3.373 123.968 120.500 0.159 0.000 2.582 642 R HA 0.209 4.549 4.340 0.000 0.000 0.271 642 R C -2.537 173.808 176.300 0.075 0.000 1.078 642 R CA -1.847 54.300 56.100 0.079 0.000 1.127 642 R CB -0.144 30.184 30.300 0.046 0.000 1.038 642 R HN 0.340 nan 8.270 nan 0.000 0.500 643 P HA -0.010 nan 4.420 nan 0.000 0.260 643 P C 0.404 177.711 177.300 0.011 0.000 1.207 643 P CA 0.993 64.112 63.100 0.032 0.000 0.780 643 P CB 0.611 32.329 31.700 0.030 0.000 0.789 644 G N 2.515 111.315 108.800 -0.001 0.000 2.699 644 G HA2 -0.227 3.733 3.960 0.000 0.000 0.198 644 G HA3 -0.227 3.733 3.960 0.000 0.000 0.198 644 G C 1.303 176.190 174.900 -0.022 0.000 1.033 644 G CA 0.288 45.376 45.100 -0.020 0.000 0.728 644 G HN 0.380 nan 8.290 nan 0.000 0.484 645 T N 1.474 116.025 114.554 -0.005 0.000 2.777 645 T HA 0.006 4.356 4.350 0.000 0.000 0.266 645 T C 2.494 177.137 174.700 -0.096 0.000 1.040 645 T CA 2.044 64.127 62.100 -0.028 0.000 1.141 645 T CB -0.173 68.717 68.868 0.037 0.000 0.868 645 T HN 0.287 nan 8.240 nan 0.000 0.444 646 V N 1.709 121.573 119.914 -0.082 0.000 2.358 646 V HA -0.101 4.019 4.120 0.000 0.000 0.246 646 V C 2.872 178.925 176.094 -0.069 0.000 1.047 646 V CA 1.486 63.721 62.300 -0.109 0.000 1.035 646 V CB -1.270 30.523 31.823 -0.050 0.000 0.658 646 V HN 0.493 nan 8.190 nan 0.000 0.452 647 A N 0.327 123.121 122.820 -0.044 0.000 1.865 647 A HA -0.205 4.115 4.320 0.000 0.000 0.217 647 A C 2.237 179.797 177.584 -0.039 0.000 1.191 647 A CA 2.106 54.121 52.037 -0.036 0.000 0.623 647 A CB -0.694 18.279 19.000 -0.045 0.000 0.826 647 A HN 0.488 nan 8.150 nan 0.000 0.444 648 L N -1.269 119.925 121.223 -0.048 0.000 2.042 648 L HA -0.210 4.130 4.340 0.000 0.000 0.210 648 L C 2.851 179.684 176.870 -0.061 0.000 1.076 648 L CA 1.727 56.539 54.840 -0.047 0.000 0.749 648 L CB -0.546 41.486 42.059 -0.045 0.000 0.893 648 L HN 0.440 nan 8.230 nan 0.000 0.432 649 R N 0.384 120.832 120.500 -0.087 0.000 2.091 649 R HA -0.201 4.139 4.340 0.000 0.000 0.238 649 R C 2.145 178.379 176.300 -0.109 0.000 1.136 649 R CA 1.815 57.847 56.100 -0.113 0.000 0.959 649 R CB -0.099 30.103 30.300 -0.163 0.000 0.856 649 R HN 0.462 nan 8.270 nan 0.000 0.437 650 E N 0.014 120.172 120.200 -0.070 0.000 2.072 650 E HA -0.158 4.192 4.350 0.000 0.000 0.191 650 E C 2.097 178.723 176.600 0.043 0.000 0.985 650 E CA 1.200 57.588 56.400 -0.019 0.000 0.801 650 E CB -0.057 29.702 29.700 0.098 0.000 0.750 650 E HN 0.376 nan 8.360 nan 0.000 0.452 651 I N 0.918 121.505 120.570 0.029 0.000 2.127 651 I HA -0.317 3.853 4.170 0.000 0.000 0.241 651 I C 2.511 178.629 176.117 0.002 0.000 1.075 651 I CA 1.304 62.626 61.300 0.036 0.000 1.334 651 I CB -0.296 37.704 38.000 0.001 0.000 1.040 651 I HN 0.044 nan 8.210 nan 0.000 0.405 652 R N 0.206 120.682 120.500 -0.040 0.000 2.091 652 R HA -0.215 4.125 4.340 0.000 0.000 0.238 652 R C 2.455 178.696 176.300 -0.097 0.000 1.136 652 R CA 1.537 57.603 56.100 -0.057 0.000 0.959 652 R CB -0.496 29.765 30.300 -0.065 0.000 0.856 652 R HN 0.371 nan 8.270 nan 0.000 0.437 653 R N 0.346 120.740 120.500 -0.176 0.000 2.070 653 R HA -0.174 4.166 4.340 0.000 0.000 0.233 653 R C 1.842 177.937 176.300 -0.342 0.000 1.137 653 R CA 1.748 57.659 56.100 -0.315 0.000 0.945 653 R CB -0.317 29.675 30.300 -0.514 0.000 0.845 653 R HN 0.284 nan 8.270 nan 0.000 0.430 654 Y N 0.632 120.910 120.300 -0.036 0.000 2.373 654 Y HA -0.074 4.476 4.550 0.000 0.000 0.293 654 Y C 2.416 178.301 175.900 -0.025 0.000 1.129 654 Y CA 0.965 59.046 58.100 -0.031 0.000 1.226 654 Y CB 0.105 38.542 38.460 -0.038 0.000 1.000 654 Y HN 0.210 nan 8.280 nan 0.000 0.549 655 Q N 0.162 120.008 119.800 0.077 0.000 2.436 655 Q HA -0.159 4.181 4.340 0.000 0.000 0.209 655 Q C 1.886 177.896 176.000 0.018 0.000 0.965 655 Q CA 0.884 56.714 55.803 0.045 0.000 0.910 655 Q CB 0.016 28.769 28.738 0.024 0.000 0.980 655 Q HN 0.434 nan 8.270 nan 0.000 0.491 656 K N 0.714 121.109 120.400 -0.007 0.000 2.262 656 K HA -0.013 4.307 4.320 0.000 0.000 0.200 656 K C 0.780 177.373 176.600 -0.011 0.000 1.049 656 K CA 0.496 56.770 56.287 -0.021 0.000 0.979 656 K CB 0.450 32.918 32.500 -0.053 0.000 0.773 656 K HN 0.114 nan 8.250 nan 0.000 0.474 657 S N -1.176 114.526 115.700 0.004 0.000 2.745 657 S HA 0.204 4.674 4.470 0.000 0.000 0.292 657 S C 0.661 175.285 174.600 0.040 0.000 1.133 657 S CA -0.196 58.015 58.200 0.019 0.000 0.998 657 S CB 1.546 64.760 63.200 0.024 0.000 1.087 657 S HN 0.209 nan 8.310 nan 0.000 0.551 658 T N -3.071 111.503 114.554 0.034 0.000 3.058 658 T HA 0.196 4.546 4.350 0.000 0.000 0.278 658 T C 0.381 175.096 174.700 0.025 0.000 0.974 658 T CA -0.231 61.886 62.100 0.029 0.000 0.893 658 T CB -0.300 68.577 68.868 0.016 0.000 1.138 658 T HN 0.793 nan 8.240 nan 0.000 0.529 659 E N 2.574 122.794 120.200 0.033 0.000 2.418 659 E HA 0.133 4.484 4.350 0.000 0.000 0.261 659 E C -0.267 176.339 176.600 0.009 0.000 1.070 659 E CA -0.380 56.032 56.400 0.021 0.000 0.931 659 E CB 0.711 30.430 29.700 0.031 0.000 0.954 659 E HN 0.476 nan 8.360 nan 0.000 0.439 660 L N 2.236 123.448 121.223 -0.019 0.000 2.456 660 L HA -0.019 4.321 4.340 0.000 0.000 0.272 660 L C 1.354 178.197 176.870 -0.045 0.000 1.189 660 L CA -0.142 54.667 54.840 -0.052 0.000 0.846 660 L CB 0.160 42.164 42.059 -0.092 0.000 1.111 660 L HN 0.539 nan 8.230 nan 0.000 0.475 661 L N 3.618 124.801 121.223 -0.068 0.000 2.616 661 L HA 0.278 4.618 4.340 0.000 0.000 0.229 661 L C 0.374 177.201 176.870 -0.072 0.000 1.110 661 L CA 0.110 54.898 54.840 -0.087 0.000 0.884 661 L CB 0.117 42.085 42.059 -0.152 0.000 1.115 661 L HN 0.478 nan 8.230 nan 0.000 0.481 662 I N 0.349 120.882 120.570 -0.063 0.000 2.392 662 I HA 0.242 4.412 4.170 0.000 0.000 0.295 662 I C 0.299 176.413 176.117 -0.006 0.000 0.985 662 I CA -0.876 60.413 61.300 -0.019 0.000 1.221 662 I CB 1.105 39.109 38.000 0.007 0.000 1.366 662 I HN 0.018 nan 8.210 nan 0.000 0.467 663 R N 4.802 125.318 120.500 0.027 0.000 2.638 663 R HA 0.005 4.345 4.340 0.000 0.000 0.268 663 R C 0.878 177.214 176.300 0.061 0.000 1.006 663 R CA 0.188 56.308 56.100 0.034 0.000 1.088 663 R CB 0.350 30.674 30.300 0.039 0.000 0.950 663 R HN 0.630 nan 8.270 nan 0.000 0.419 664 K N 1.383 121.810 120.400 0.044 0.000 2.001 664 K HA -0.163 4.157 4.320 0.000 0.000 0.208 664 K C 1.980 178.640 176.600 0.099 0.000 1.048 664 K CA 1.083 57.408 56.287 0.064 0.000 0.932 664 K CB -0.171 32.349 32.500 0.034 0.000 0.715 664 K HN 0.241 nan 8.250 nan 0.000 0.437 665 L N 1.625 122.884 121.223 0.061 0.000 2.046 665 L HA -0.074 4.267 4.340 0.000 0.000 0.208 665 L C -1.260 175.637 176.870 0.044 0.000 1.077 665 L CA 1.724 56.591 54.840 0.045 0.000 0.747 665 L CB -0.894 41.180 42.059 0.025 0.000 0.896 665 L HN 0.014 nan 8.230 nan 0.000 0.432 666 P HA -0.223 nan 4.420 nan 0.000 0.215 666 P C 1.644 178.970 177.300 0.043 0.000 1.153 666 P CA 1.592 64.715 63.100 0.039 0.000 0.853 666 P CB -0.236 31.495 31.700 0.052 0.000 0.788 667 F N 0.251 120.181 119.950 -0.033 0.000 2.171 667 F HA -0.179 4.348 4.527 0.000 0.000 0.300 667 F C 2.432 178.188 175.800 -0.073 0.000 1.090 667 F CA 1.514 59.489 58.000 -0.042 0.000 1.293 667 F CB -0.543 38.440 39.000 -0.029 0.000 1.013 667 F HN -0.119 nan 8.300 nan 0.000 0.486 668 Q N 0.128 119.961 119.800 0.054 0.000 2.124 668 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 668 Q C 2.345 178.226 176.000 -0.198 0.000 0.977 668 Q CA 1.480 57.234 55.803 -0.082 0.000 0.850 668 Q CB -0.071 28.660 28.738 -0.011 0.000 0.901 668 Q HN 0.417 nan 8.270 nan 0.000 0.429 669 R N -0.047 120.370 120.500 -0.138 0.000 2.092 669 R HA -0.141 4.200 4.340 0.000 0.000 0.231 669 R C 2.374 178.555 176.300 -0.198 0.000 1.119 669 R CA 1.007 57.024 56.100 -0.139 0.000 0.970 669 R CB -0.341 29.908 30.300 -0.085 0.000 0.864 669 R HN 0.238 nan 8.270 nan 0.000 0.440 670 L N 0.741 121.809 121.223 -0.259 0.000 2.046 670 L HA -0.130 4.210 4.340 0.000 0.000 0.208 670 L C 2.012 178.661 176.870 -0.368 0.000 1.077 670 L CA 1.584 56.240 54.840 -0.307 0.000 0.747 670 L CB -0.266 41.571 42.059 -0.371 0.000 0.896 670 L HN -0.111 nan 8.230 nan 0.000 0.432 671 V N -0.305 119.304 119.914 -0.507 0.000 2.427 671 V HA -0.216 3.904 4.120 0.000 0.000 0.248 671 V C 2.730 178.580 176.094 -0.407 0.000 1.051 671 V CA 1.830 63.844 62.300 -0.477 0.000 1.048 671 V CB -0.602 30.873 31.823 -0.580 0.000 0.666 671 V HN 0.437 nan 8.190 nan 0.000 0.456 672 R N -0.352 119.911 120.500 -0.395 0.000 2.115 672 R HA -0.165 4.175 4.340 0.000 0.000 0.230 672 R C 2.363 178.597 176.300 -0.111 0.000 1.111 672 R CA 1.570 57.516 56.100 -0.256 0.000 0.976 672 R CB -0.167 30.019 30.300 -0.190 0.000 0.870 672 R HN 0.657 nan 8.270 nan 0.000 0.445 673 E N 0.978 121.096 120.200 -0.136 0.000 2.015 673 E HA -0.181 4.169 4.350 0.000 0.000 0.191 673 E C 1.920 178.454 176.600 -0.111 0.000 0.991 673 E CA 1.121 57.457 56.400 -0.107 0.000 0.802 673 E CB -0.034 29.595 29.700 -0.118 0.000 0.759 673 E HN 0.220 nan 8.360 nan 0.000 0.447 674 I N 1.286 121.776 120.570 -0.134 0.000 2.151 674 I HA -0.312 3.858 4.170 0.000 0.000 0.243 674 I C 2.638 178.705 176.117 -0.084 0.000 1.080 674 I CA 1.227 62.436 61.300 -0.153 0.000 1.339 674 I CB -0.370 37.568 38.000 -0.104 0.000 1.039 674 I HN 0.236 nan 8.210 nan 0.000 0.409 675 A N -0.098 122.770 122.820 0.080 0.000 1.877 675 A HA -0.307 4.013 4.320 0.000 0.000 0.216 675 A C 2.313 180.011 177.584 0.190 0.000 1.186 675 A CA 1.965 54.170 52.037 0.280 0.000 0.620 675 A CB -0.784 18.508 19.000 0.487 0.000 0.822 675 A HN 0.521 nan 8.150 nan 0.000 0.443 676 Q N -0.511 119.346 119.800 0.094 0.000 2.096 676 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 676 Q C 0.978 176.978 176.000 -0.001 0.000 0.982 676 Q CA 1.801 57.637 55.803 0.055 0.000 0.850 676 Q CB -0.193 28.558 28.738 0.020 0.000 0.901 676 Q HN 0.598 nan 8.270 nan 0.000 0.422 677 D N -0.703 119.635 120.400 -0.103 0.000 2.350 677 D HA -0.115 4.525 4.640 0.000 0.000 0.216 677 D C 1.109 177.290 176.300 -0.199 0.000 0.968 677 D CA 0.850 54.736 54.000 -0.189 0.000 0.894 677 D CB -0.063 40.556 40.800 -0.303 0.000 0.909 677 D HN 0.345 nan 8.370 nan 0.000 0.520 678 F N -0.284 119.675 119.950 0.015 0.000 2.374 678 F HA 0.126 4.653 4.527 0.000 0.000 0.291 678 F C 1.288 177.094 175.800 0.009 0.000 1.084 678 F CA 0.233 58.239 58.000 0.011 0.000 1.413 678 F CB 0.731 39.741 39.000 0.016 0.000 1.099 678 F HN -0.333 nan 8.300 nan 0.000 0.534 679 K N 0.675 121.203 120.400 0.213 0.000 2.571 679 K HA 0.189 4.509 4.320 0.000 0.000 0.252 679 K C -0.837 175.816 176.600 0.088 0.000 0.956 679 K CA -0.179 56.181 56.287 0.121 0.000 0.822 679 K CB 1.617 34.176 32.500 0.098 0.000 1.286 679 K HN 0.063 nan 8.250 nan 0.000 0.439 680 T N -0.457 114.131 114.554 0.057 0.000 2.849 680 T HA 0.343 4.693 4.350 0.000 0.000 0.284 680 T C -0.024 174.699 174.700 0.038 0.000 1.004 680 T CA -0.007 62.120 62.100 0.045 0.000 1.021 680 T CB 0.614 69.499 68.868 0.029 0.000 1.013 680 T HN 0.632 nan 8.240 nan 0.000 0.527 681 D N -0.855 119.568 120.400 0.039 0.000 2.981 681 D HA -0.118 4.522 4.640 0.000 0.000 0.223 681 D C -0.598 175.717 176.300 0.025 0.000 1.151 681 D CA 0.562 54.580 54.000 0.030 0.000 0.827 681 D CB -1.801 39.009 40.800 0.017 0.000 1.101 681 D HN 0.567 nan 8.370 nan 0.000 0.426 682 L N 0.116 121.365 121.223 0.043 0.000 2.334 682 L HA 0.514 4.854 4.340 0.000 0.000 0.277 682 L C 1.148 178.044 176.870 0.044 0.000 1.075 682 L CA -0.477 54.362 54.840 -0.001 0.000 0.804 682 L CB 1.092 43.133 42.059 -0.031 0.000 1.174 682 L HN -0.081 nan 8.230 nan 0.000 0.438 683 R N 1.726 122.207 120.500 -0.033 0.000 2.758 683 R HA 0.661 5.001 4.340 0.000 0.000 0.265 683 R C -1.466 174.791 176.300 -0.071 0.000 1.016 683 R CA -0.741 55.388 56.100 0.049 0.000 1.040 683 R CB 1.626 31.939 30.300 0.021 0.000 1.152 683 R HN 0.253 nan 8.270 nan 0.000 0.503 684 F N 0.441 120.402 119.950 0.019 0.000 2.556 684 F HA 0.264 4.791 4.527 0.000 0.000 0.314 684 F C 0.194 176.008 175.800 0.024 0.000 1.106 684 F CA -0.738 57.276 58.000 0.023 0.000 0.911 684 F CB 2.107 41.125 39.000 0.030 0.000 1.190 684 F HN 0.213 nan 8.300 nan 0.000 0.448 685 Q N 1.138 121.026 119.800 0.146 0.000 2.364 685 Q HA 0.128 4.469 4.340 0.000 0.000 0.267 685 Q C 1.207 177.299 176.000 0.153 0.000 0.999 685 Q CA 0.295 56.165 55.803 0.111 0.000 0.886 685 Q CB 1.230 30.008 28.738 0.066 0.000 1.243 685 Q HN 0.888 nan 8.270 nan 0.000 0.415 686 S N 0.468 116.235 115.700 0.111 0.000 2.400 686 S HA -0.207 4.263 4.470 0.000 0.000 0.232 686 S C 1.816 176.475 174.600 0.097 0.000 1.025 686 S CA 1.576 59.836 58.200 0.101 0.000 0.993 686 S CB -0.295 62.945 63.200 0.068 0.000 0.808 686 S HN 0.701 nan 8.310 nan 0.000 0.478 687 S N 1.874 117.623 115.700 0.083 0.000 2.481 687 S HA 0.310 4.780 4.470 0.000 0.000 0.231 687 S C 1.929 176.587 174.600 0.097 0.000 0.996 687 S CA 0.459 58.703 58.200 0.072 0.000 0.942 687 S CB -0.597 62.633 63.200 0.051 0.000 0.768 687 S HN 0.764 nan 8.310 nan 0.000 0.520 688 A N 1.548 124.451 122.820 0.137 0.000 1.929 688 A HA 0.157 4.477 4.320 0.000 0.000 0.216 688 A C 2.297 180.014 177.584 0.222 0.000 1.176 688 A CA 1.318 53.463 52.037 0.181 0.000 0.628 688 A CB -0.867 18.271 19.000 0.231 0.000 0.816 688 A HN 0.436 nan 8.150 nan 0.000 0.444 689 V N -0.146 119.897 119.914 0.215 0.000 2.427 689 V HA -0.238 3.882 4.120 0.000 0.000 0.248 689 V C 2.617 178.806 176.094 0.160 0.000 1.051 689 V CA 1.781 64.186 62.300 0.176 0.000 1.048 689 V CB -0.651 31.233 31.823 0.101 0.000 0.666 689 V HN 0.470 nan 8.190 nan 0.000 0.456 690 M N 0.022 119.679 119.600 0.096 0.000 2.175 690 M HA -0.072 4.409 4.480 0.000 0.000 0.264 690 M C 2.418 178.732 176.300 0.024 0.000 1.063 690 M CA 2.017 57.338 55.300 0.034 0.000 1.119 690 M CB -1.482 31.133 32.600 0.026 0.000 1.377 690 M HN 0.402 nan 8.290 nan 0.000 0.415 691 A N 0.316 123.173 122.820 0.062 0.000 1.902 691 A HA -0.142 4.178 4.320 0.000 0.000 0.217 691 A C 2.300 179.925 177.584 0.068 0.000 1.181 691 A CA 1.388 53.459 52.037 0.057 0.000 0.623 691 A CB -0.936 18.105 19.000 0.069 0.000 0.818 691 A HN 0.470 nan 8.150 nan 0.000 0.443 692 L N -1.129 120.172 121.223 0.130 0.000 2.093 692 L HA -0.207 4.133 4.340 0.000 0.000 0.208 692 L C 2.844 179.801 176.870 0.143 0.000 1.085 692 L CA 1.671 56.627 54.840 0.194 0.000 0.755 692 L CB -0.395 41.847 42.059 0.305 0.000 0.904 692 L HN 0.548 nan 8.230 nan 0.000 0.435 693 Q N -0.285 119.475 119.800 -0.068 0.000 2.083 693 Q HA -0.181 4.159 4.340 0.000 0.000 0.198 693 Q C 2.112 177.935 176.000 -0.295 0.000 0.969 693 Q CA 1.061 56.501 55.803 -0.606 0.000 0.838 693 Q CB 0.223 28.446 28.738 -0.857 0.000 0.900 693 Q HN 0.408 nan 8.270 nan 0.000 0.436 694 E N 0.063 120.182 120.200 -0.135 0.000 2.077 694 E HA -0.168 4.182 4.350 0.000 0.000 0.193 694 E C 1.803 178.390 176.600 -0.021 0.000 0.989 694 E CA 1.116 57.474 56.400 -0.069 0.000 0.800 694 E CB -0.115 29.567 29.700 -0.030 0.000 0.746 694 E HN 0.429 nan 8.360 nan 0.000 0.452 695 A N 0.919 123.744 122.820 0.009 0.000 1.929 695 A HA -0.082 4.239 4.320 0.000 0.000 0.216 695 A C 2.450 180.084 177.584 0.084 0.000 1.176 695 A CA 1.404 53.470 52.037 0.048 0.000 0.628 695 A CB -0.233 18.797 19.000 0.051 0.000 0.816 695 A HN 0.133 nan 8.150 nan 0.000 0.444 696 S N -0.186 115.560 115.700 0.078 0.000 2.371 696 S HA -0.110 4.360 4.470 0.000 0.000 0.224 696 S C 1.794 176.477 174.600 0.139 0.000 1.029 696 S CA 1.224 59.513 58.200 0.149 0.000 0.978 696 S CB -0.246 63.096 63.200 0.237 0.000 0.833 696 S HN 0.678 nan 8.310 nan 0.000 0.466 697 E N 1.342 121.557 120.200 0.027 0.000 2.106 697 E HA -0.066 4.284 4.350 0.000 0.000 0.192 697 E C 2.301 178.932 176.600 0.052 0.000 0.984 697 E CA 0.927 57.340 56.400 0.021 0.000 0.806 697 E CB -0.205 29.463 29.700 -0.053 0.000 0.750 697 E HN 0.505 nan 8.360 nan 0.000 0.458 698 A N 0.781 123.636 122.820 0.060 0.000 1.930 698 A HA -0.193 4.127 4.320 0.000 0.000 0.217 698 A C 2.004 179.637 177.584 0.082 0.000 1.175 698 A CA 1.134 53.207 52.037 0.061 0.000 0.627 698 A CB -0.663 18.371 19.000 0.058 0.000 0.815 698 A HN 0.390 nan 8.150 nan 0.000 0.443 699 Y N 0.544 120.844 120.300 -0.000 0.000 2.181 699 Y HA -0.138 4.412 4.550 0.000 0.000 0.288 699 Y C 1.886 177.764 175.900 -0.037 0.000 1.146 699 Y CA 1.828 59.920 58.100 -0.013 0.000 1.164 699 Y CB -0.270 38.186 38.460 -0.006 0.000 0.982 699 Y HN 0.205 nan 8.280 nan 0.000 0.515 700 L N -1.255 119.921 121.223 -0.078 0.000 2.056 700 L HA -0.187 4.153 4.340 0.000 0.000 0.207 700 L C 2.369 179.154 176.870 -0.141 0.000 1.078 700 L CA 0.957 55.660 54.840 -0.227 0.000 0.749 700 L CB -0.710 41.351 42.059 0.003 0.000 0.901 700 L HN 0.111 nan 8.230 nan 0.000 0.433 701 V N 0.265 120.198 119.914 0.031 0.000 2.287 701 V HA -0.316 3.805 4.120 0.000 0.000 0.248 701 V C 2.755 178.868 176.094 0.031 0.000 1.053 701 V CA 1.958 64.326 62.300 0.114 0.000 1.027 701 V CB -0.898 30.968 31.823 0.071 0.000 0.646 701 V HN 0.492 nan 8.190 nan 0.000 0.447 702 A N -0.397 122.386 122.820 -0.062 0.000 1.972 702 A HA -0.168 4.152 4.320 0.000 0.000 0.219 702 A C 2.133 179.622 177.584 -0.158 0.000 1.169 702 A CA 1.931 53.918 52.037 -0.083 0.000 0.635 702 A CB -0.504 18.450 19.000 -0.076 0.000 0.810 702 A HN 0.469 nan 8.150 nan 0.000 0.446 703 L N -1.441 119.580 121.223 -0.337 0.000 2.056 703 L HA 0.021 4.361 4.340 0.000 0.000 0.207 703 L C 2.102 178.803 176.870 -0.281 0.000 1.078 703 L CA 1.754 56.340 54.840 -0.424 0.000 0.749 703 L CB -0.767 40.853 42.059 -0.732 0.000 0.901 703 L HN 0.388 nan 8.230 nan 0.000 0.433 704 F N 0.099 119.973 119.950 -0.126 0.000 2.234 704 F HA -0.161 4.366 4.527 0.000 0.000 0.299 704 F C 2.364 178.131 175.800 -0.055 0.000 1.087 704 F CA 1.183 59.139 58.000 -0.074 0.000 1.340 704 F CB -0.164 38.800 39.000 -0.060 0.000 1.031 704 F HN 0.174 nan 8.300 nan 0.000 0.500 705 E N 0.324 120.594 120.200 0.116 0.000 2.058 705 E HA -0.228 4.123 4.350 0.000 0.000 0.194 705 E C 1.729 178.350 176.600 0.035 0.000 0.997 705 E CA 1.594 58.031 56.400 0.061 0.000 0.801 705 E CB -0.155 29.562 29.700 0.028 0.000 0.746 705 E HN 0.317 nan 8.360 nan 0.000 0.450 706 D N -0.214 120.185 120.400 -0.002 0.000 2.144 706 D HA -0.112 4.528 4.640 0.000 0.000 0.199 706 D C 1.967 178.267 176.300 0.000 0.000 0.984 706 D CA 1.263 55.253 54.000 -0.017 0.000 0.834 706 D CB -0.473 40.295 40.800 -0.052 0.000 0.955 706 D HN 0.113 nan 8.370 nan 0.000 0.465 707 T N 0.755 115.318 114.554 0.014 0.000 2.746 707 T HA -0.161 4.189 4.350 0.000 0.000 0.267 707 T C 1.738 176.482 174.700 0.074 0.000 1.039 707 T CA 1.218 63.347 62.100 0.047 0.000 1.142 707 T CB -0.279 68.648 68.868 0.098 0.000 0.866 707 T HN 0.057 nan 8.240 nan 0.000 0.444 708 N N 1.141 119.893 118.700 0.088 0.000 2.069 708 N HA -0.019 4.721 4.740 0.000 0.000 0.191 708 N C 1.746 177.287 175.510 0.052 0.000 1.031 708 N CA 1.164 54.255 53.050 0.068 0.000 0.852 708 N CB -0.553 37.968 38.487 0.057 0.000 1.018 708 N HN 0.337 nan 8.380 nan 0.000 0.423 709 L N -0.444 120.805 121.223 0.042 0.000 2.083 709 L HA -0.213 4.127 4.340 0.000 0.000 0.209 709 L C 2.370 179.274 176.870 0.058 0.000 1.083 709 L CA 0.859 55.724 54.840 0.040 0.000 0.752 709 L CB -0.424 41.646 42.059 0.018 0.000 0.899 709 L HN 0.326 nan 8.230 nan 0.000 0.433 710 C N -0.611 118.715 119.300 0.044 0.000 2.457 710 C HA -0.049 4.411 4.460 0.000 0.000 0.278 710 C C 3.116 178.169 174.990 0.105 0.000 1.309 710 C CA 0.522 59.575 59.018 0.059 0.000 1.735 710 C CB -0.954 26.802 27.740 0.027 0.000 1.992 710 C HN 0.608 nan 8.230 nan 0.000 0.493 711 A N 0.728 123.599 122.820 0.085 0.000 1.877 711 A HA -0.120 4.200 4.320 0.000 0.000 0.216 711 A C 2.000 179.633 177.584 0.081 0.000 1.186 711 A CA 1.563 53.650 52.037 0.083 0.000 0.620 711 A CB -0.635 18.410 19.000 0.075 0.000 0.822 711 A HN 0.561 nan 8.150 nan 0.000 0.443 712 I N -1.160 119.456 120.570 0.075 0.000 2.264 712 I HA -0.306 3.864 4.170 0.000 0.000 0.248 712 I C 2.461 178.624 176.117 0.078 0.000 1.111 712 I CA 1.848 63.186 61.300 0.062 0.000 1.382 712 I CB -0.401 37.630 38.000 0.052 0.000 1.060 712 I HN 0.568 nan 8.210 nan 0.000 0.418 713 H N 1.057 120.135 119.070 0.014 0.000 2.387 713 H HA -0.081 4.475 4.556 0.000 0.000 0.299 713 H C 1.913 177.249 175.328 0.014 0.000 1.099 713 H CA 1.571 57.626 56.048 0.012 0.000 1.315 713 H CB 0.063 29.832 29.762 0.012 0.000 1.380 713 H HN 0.309 nan 8.280 nan 0.000 0.513 714 A N 0.119 122.965 122.820 0.042 0.000 2.291 714 A HA 0.135 4.455 4.320 0.000 0.000 0.220 714 A C 0.621 178.196 177.584 -0.015 0.000 1.262 714 A CA 0.354 52.388 52.037 -0.004 0.000 0.867 714 A CB -0.443 18.591 19.000 0.057 0.000 0.888 714 A HN 0.564 nan 8.150 nan 0.000 0.487 715 K N -1.044 119.341 120.400 -0.024 0.000 3.069 715 K HA -0.191 4.129 4.320 0.000 0.000 0.267 715 K C -0.042 176.566 176.600 0.013 0.000 1.082 715 K CA 1.022 57.301 56.287 -0.013 0.000 0.782 715 K CB -1.207 31.277 32.500 -0.026 0.000 1.230 715 K HN 0.667 nan 8.250 nan 0.000 0.488 716 R N -0.446 120.072 120.500 0.030 0.000 2.856 716 R HA 0.429 4.769 4.340 0.000 0.000 0.258 716 R C 1.297 177.616 176.300 0.032 0.000 1.066 716 R CA -0.112 56.018 56.100 0.050 0.000 1.045 716 R CB 1.365 31.711 30.300 0.078 0.000 1.178 716 R HN 0.049 nan 8.270 nan 0.000 0.499 717 V N -3.316 116.607 119.914 0.015 0.000 3.612 717 V HA 0.264 4.385 4.120 0.000 0.000 0.268 717 V C 0.433 176.464 176.094 -0.106 0.000 1.365 717 V CA 0.123 62.387 62.300 -0.059 0.000 1.044 717 V CB 0.034 31.789 31.823 -0.113 0.000 0.820 717 V HN 0.549 nan 8.190 nan 0.000 0.444 718 H N 2.893 121.971 119.070 0.013 0.000 2.620 718 H HA 0.531 5.087 4.556 0.000 0.000 0.313 718 H C 0.072 175.414 175.328 0.025 0.000 1.075 718 H CA -0.127 55.929 56.048 0.013 0.000 1.397 718 H CB 1.840 31.610 29.762 0.013 0.000 1.446 718 H HN 0.511 nan 8.280 nan 0.000 0.493 719 I N 0.936 121.586 120.570 0.134 0.000 2.519 719 I HA 0.348 4.518 4.170 0.000 0.000 0.287 719 I C -0.058 176.133 176.117 0.122 0.000 1.047 719 I CA -0.378 60.994 61.300 0.119 0.000 1.381 719 I CB 0.771 38.849 38.000 0.129 0.000 1.417 719 I HN 0.286 nan 8.210 nan 0.000 0.540 720 M N 4.821 124.480 119.600 0.099 0.000 2.761 720 M HA 0.418 4.898 4.480 0.000 0.000 0.305 720 M C -1.944 174.397 176.300 0.068 0.000 1.235 720 M CA -1.500 53.845 55.300 0.075 0.000 0.850 720 M CB 2.011 34.644 32.600 0.055 0.000 1.744 720 M HN 0.262 nan 8.290 nan 0.000 0.480 721 P HA -0.210 nan 4.420 nan 0.000 0.216 721 P C 0.671 177.991 177.300 0.033 0.000 1.150 721 P CA 1.477 64.603 63.100 0.043 0.000 0.843 721 P CB -0.108 31.612 31.700 0.033 0.000 0.787 722 K N -0.998 119.421 120.400 0.033 0.000 2.283 722 K HA -0.121 4.199 4.320 0.000 0.000 0.202 722 K C 1.122 177.739 176.600 0.029 0.000 1.048 722 K CA 1.414 57.718 56.287 0.028 0.000 0.948 722 K CB -0.595 31.922 32.500 0.028 0.000 0.742 722 K HN 0.082 nan 8.250 nan 0.000 0.458 723 D N 1.722 122.146 120.400 0.039 0.000 2.103 723 D HA -0.039 4.601 4.640 0.000 0.000 0.199 723 D C 2.086 178.396 176.300 0.018 0.000 0.978 723 D CA 0.978 55.001 54.000 0.039 0.000 0.829 723 D CB -0.113 40.723 40.800 0.060 0.000 0.981 723 D HN 0.251 nan 8.370 nan 0.000 0.464 724 I N 1.019 121.598 120.570 0.015 0.000 2.335 724 I HA -0.281 3.889 4.170 0.000 0.000 0.251 724 I C 2.299 178.402 176.117 -0.024 0.000 1.129 724 I CA 1.157 62.442 61.300 -0.025 0.000 1.402 724 I CB -0.201 37.779 38.000 -0.033 0.000 1.069 724 I HN 0.000 nan 8.210 nan 0.000 0.424 725 Q N 0.020 119.818 119.800 -0.004 0.000 2.137 725 Q HA -0.170 4.170 4.340 0.000 0.000 0.198 725 Q C 2.231 178.230 176.000 -0.003 0.000 0.960 725 Q CA 1.035 56.838 55.803 -0.001 0.000 0.847 725 Q CB -0.101 28.642 28.738 0.007 0.000 0.915 725 Q HN 0.376 nan 8.270 nan 0.000 0.448 726 L N 0.770 121.992 121.223 -0.002 0.000 2.027 726 L HA -0.054 4.286 4.340 0.000 0.000 0.206 726 L C 2.183 179.042 176.870 -0.018 0.000 1.074 726 L CA 1.983 56.819 54.840 -0.007 0.000 0.745 726 L CB -0.788 41.269 42.059 -0.004 0.000 0.898 726 L HN 0.111 nan 8.230 nan 0.000 0.433 727 A N -0.295 122.511 122.820 -0.024 0.000 1.940 727 A HA -0.219 4.101 4.320 0.000 0.000 0.219 727 A C 2.399 179.965 177.584 -0.031 0.000 1.176 727 A CA 1.857 53.872 52.037 -0.036 0.000 0.631 727 A CB -0.562 18.407 19.000 -0.052 0.000 0.814 727 A HN 0.530 nan 8.150 nan 0.000 0.446 728 R N -1.308 119.178 120.500 -0.023 0.000 2.119 728 R HA -0.016 4.324 4.340 0.000 0.000 0.222 728 R C 2.411 178.714 176.300 0.004 0.000 1.088 728 R CA 1.129 57.228 56.100 -0.002 0.000 0.984 728 R CB -0.250 30.055 30.300 0.008 0.000 0.884 728 R HN 0.602 nan 8.270 nan 0.000 0.447 729 R N 1.265 121.764 120.500 -0.002 0.000 2.066 729 R HA -0.031 4.310 4.340 0.000 0.000 0.232 729 R C 2.172 178.469 176.300 -0.004 0.000 1.131 729 R CA 1.196 57.296 56.100 -0.000 0.000 0.955 729 R CB -0.196 30.103 30.300 -0.001 0.000 0.851 729 R HN 0.094 nan 8.270 nan 0.000 0.432 730 I N 0.458 121.021 120.570 -0.012 0.000 2.286 730 I HA -0.240 3.930 4.170 0.000 0.000 0.248 730 I C 2.145 178.257 176.117 -0.008 0.000 1.115 730 I CA 1.271 62.562 61.300 -0.015 0.000 1.392 730 I CB -0.201 37.782 38.000 -0.028 0.000 1.065 730 I HN 0.179 nan 8.210 nan 0.000 0.418 731 R N 0.816 121.314 120.500 -0.004 0.000 2.285 731 R HA -0.014 4.327 4.340 0.000 0.000 0.213 731 R C 1.426 177.735 176.300 0.015 0.000 1.068 731 R CA 0.743 56.847 56.100 0.007 0.000 1.004 731 R CB -0.205 30.105 30.300 0.016 0.000 0.873 731 R HN 0.549 nan 8.270 nan 0.000 0.467 732 G N 1.036 109.843 108.800 0.011 0.000 2.136 732 G HA2 -0.294 3.666 3.960 0.000 0.000 0.242 732 G HA3 -0.294 3.666 3.960 0.000 0.000 0.242 732 G C 0.308 175.219 174.900 0.018 0.000 0.989 732 G CA 0.262 45.369 45.100 0.012 0.000 0.682 732 G HN 0.458 nan 8.290 nan 0.000 0.522 733 E N -0.288 119.927 120.200 0.026 0.000 2.494 733 E HA 0.189 4.539 4.350 0.000 0.000 0.193 733 E C 1.600 178.213 176.600 0.022 0.000 1.074 733 E CA 0.747 57.166 56.400 0.033 0.000 0.867 733 E CB -0.036 29.701 29.700 0.061 0.000 0.924 733 E HN 0.847 nan 8.360 nan 0.000 0.502 734 R N -2.536 117.973 120.500 0.016 0.000 2.605 734 R HA 0.159 4.499 4.340 0.000 0.000 0.053 734 R C -0.208 176.097 176.300 0.008 0.000 0.504 734 R CA 0.117 56.224 56.100 0.011 0.000 0.747 734 R CB -1.216 29.092 30.300 0.013 0.000 0.848 734 R HN 0.017 nan 8.270 nan 0.000 0.598 735 A N 0.000 122.824 122.820 0.007 0.000 2.254 735 A HA 0.000 4.320 4.320 0.000 0.000 0.244 735 A CA 0.000 52.039 52.037 0.004 0.000 0.836 735 A CB 0.000 19.001 19.000 0.002 0.000 0.831 735 A HN 0.000 nan 8.150 nan 0.000 0.486