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 1egi_1_A DATA FIRST_RESID 628 DATA SEQUENCE cPEDWGASSX XSLcFKLYAK GKHEKKTWFE SRDFcRALGG DLASINNKEE DATA SEQUENCE QQTIWRLITA SGSYHKLFWL GLTYGXXXXG FTWSDGSPVS YENWAYGEPN DATA SEQUENCE NYQNVEYcGE LKGDPTMSWN DINcEHLNNW IcQIQ 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 c HA 0.000 nan 4.570 nan 0.000 0.325 628 c C 0.000 174.036 174.090 -0.091 0.000 1.270 628 c CA 0.000 56.291 56.329 -0.063 0.000 1.963 628 c CB 0.000 42.518 42.510 0.013 0.000 2.134 629 P HA 0.115 nan 4.420 nan 0.000 0.278 629 P C -0.449 176.819 177.300 -0.054 0.000 1.270 629 P CA -0.040 62.878 63.100 -0.303 0.000 0.800 629 P CB 0.352 31.579 31.700 -0.789 0.000 1.142 630 E N 1.450 121.667 120.200 0.028 0.000 2.395 630 E HA -0.067 4.530 4.350 0.410 0.000 0.237 630 E C -0.648 176.185 176.600 0.388 0.000 1.254 630 E CA 0.759 57.271 56.400 0.185 0.000 0.965 630 E CB -1.751 28.051 29.700 0.170 0.000 1.068 630 E HN 0.346 nan 8.360 nan 0.000 0.471 631 D N 1.295 121.857 120.400 0.269 0.000 3.278 631 D HA -0.202 4.684 4.640 0.410 0.000 0.233 631 D C -1.308 175.168 176.300 0.295 0.000 1.149 631 D CA 0.908 55.033 54.000 0.209 0.000 0.957 631 D CB -0.897 39.950 40.800 0.080 0.000 0.913 631 D HN 0.407 nan 8.370 nan 0.000 0.409 632 W N 0.973 122.261 121.300 -0.019 0.000 2.781 632 W HA 0.558 5.464 4.660 0.409 0.000 0.333 632 W C 0.701 177.219 176.519 -0.003 0.000 1.047 632 W CA -1.265 56.074 57.345 -0.009 0.000 1.236 632 W CB 1.468 30.925 29.460 -0.005 0.000 1.394 632 W HN 0.305 nan 8.180 nan 0.000 0.466 633 G N 2.321 111.220 108.800 0.165 0.000 2.097 633 G HA2 0.329 4.535 3.960 0.410 0.000 0.256 633 G HA3 0.329 4.535 3.960 0.410 0.000 0.256 633 G C -0.052 174.949 174.900 0.167 0.000 1.082 633 G CA -0.011 45.183 45.100 0.157 0.000 0.956 633 G HN 0.708 nan 8.290 nan 0.000 0.420 634 A N 3.345 126.234 122.820 0.115 0.000 2.279 634 A HA 0.598 5.164 4.320 0.410 0.000 0.306 634 A C 0.786 178.420 177.584 0.082 0.000 1.300 634 A CA -0.206 51.874 52.037 0.071 0.000 0.925 634 A CB 0.679 19.710 19.000 0.051 0.000 1.152 634 A HN 0.985 nan 8.150 nan 0.000 0.544 635 S N 2.656 118.390 115.700 0.057 0.000 2.531 635 S HA 0.377 5.093 4.470 0.410 0.000 0.279 635 S C 0.935 175.575 174.600 0.066 0.000 1.305 635 S CA 0.057 58.320 58.200 0.106 0.000 1.058 635 S CB 0.005 63.257 63.200 0.087 0.000 0.899 635 S HN 1.198 nan 8.310 nan 0.000 0.493 640 L N 1.809 122.950 121.223 -0.136 0.000 2.341 640 L HA 0.680 5.266 4.340 0.410 0.000 0.267 640 L C -1.226 175.368 176.870 -0.461 0.000 1.009 640 L CA -0.851 53.794 54.840 -0.325 0.000 0.819 640 L CB 2.102 43.884 42.059 -0.462 0.000 1.323 640 L HN 0.554 nan 8.230 nan 0.000 0.425 641 c N 1.654 119.976 118.600 -0.464 0.000 2.379 641 c HA 0.658 5.475 4.570 0.410 0.000 0.323 641 c C -0.490 173.489 174.090 -0.186 0.000 1.262 641 c CA -0.865 55.333 56.329 -0.219 0.000 1.581 641 c CB 0.529 43.039 42.510 0.001 0.000 2.221 641 c HN 0.356 nan 8.230 nan 0.000 0.497 642 F N 1.815 121.940 119.950 0.291 0.000 2.522 642 F HA 0.688 5.461 4.527 0.410 0.000 0.324 642 F C 0.219 176.001 175.800 -0.030 0.000 1.077 642 F CA -0.810 57.300 58.000 0.182 0.000 0.944 642 F CB 1.340 40.376 39.000 0.060 0.000 1.175 642 F HN 0.416 nan 8.300 nan 0.000 0.468 643 K N 3.224 123.581 120.400 -0.072 0.000 2.535 643 K HA 0.563 5.129 4.320 0.410 0.000 0.250 643 K C -1.544 174.794 176.600 -0.436 0.000 0.948 643 K CA -0.504 55.416 56.287 -0.611 0.000 0.796 643 K CB 1.533 33.021 32.500 -1.686 0.000 1.216 643 K HN 0.651 nan 8.250 nan 0.000 0.432 644 L N 3.627 124.532 121.223 -0.529 0.000 2.436 644 L HA 0.317 4.903 4.340 0.410 0.000 0.265 644 L C -0.790 175.630 176.870 -0.752 0.000 1.168 644 L CA -0.470 54.092 54.840 -0.464 0.000 0.815 644 L CB 0.408 42.223 42.059 -0.407 0.000 1.109 644 L HN 0.620 nan 8.230 nan 0.000 0.462 645 Y N 0.981 120.969 120.300 -0.519 0.000 2.475 645 Y HA 0.469 5.266 4.550 0.411 0.000 0.343 645 Y C 0.036 175.494 175.900 -0.736 0.000 1.068 645 Y CA -0.546 57.032 58.100 -0.869 0.000 1.307 645 Y CB 1.607 38.939 38.460 -1.881 0.000 1.097 645 Y HN 0.537 nan 8.280 nan 0.000 0.530 646 A N 2.864 125.485 122.820 -0.332 0.000 3.234 646 A HA 0.252 4.819 4.320 0.410 0.000 0.247 646 A C 1.325 178.799 177.584 -0.183 0.000 0.938 646 A CA -0.518 51.369 52.037 -0.249 0.000 1.039 646 A CB 0.215 19.109 19.000 -0.177 0.000 1.197 646 A HN 0.713 nan 8.150 nan 0.000 0.498 647 K N 0.467 120.768 120.400 -0.164 0.000 1.991 647 K HA 0.023 4.589 4.320 0.410 0.000 0.212 647 K C 0.876 177.446 176.600 -0.050 0.000 1.049 647 K CA 1.903 58.138 56.287 -0.086 0.000 0.932 647 K CB -0.055 32.424 32.500 -0.035 0.000 0.717 647 K HN 0.675 nan 8.250 nan 0.000 0.441 648 G N -0.832 107.952 108.800 -0.026 0.000 2.720 648 G HA2 0.168 4.374 3.960 0.410 0.000 0.295 648 G HA3 0.168 4.374 3.960 0.410 0.000 0.295 648 G C -0.905 173.991 174.900 -0.007 0.000 1.437 648 G CA -0.633 44.465 45.100 -0.003 0.000 0.886 648 G HN 0.084 nan 8.290 nan 0.000 0.509 649 K N -0.609 119.757 120.400 -0.057 0.000 2.519 649 K HA -0.049 4.517 4.320 0.410 0.000 0.196 649 K C 1.274 177.821 176.600 -0.088 0.000 1.041 649 K CA 0.781 57.005 56.287 -0.104 0.000 0.954 649 K CB -0.042 32.355 32.500 -0.171 0.000 0.774 649 K HN 0.554 nan 8.250 nan 0.000 0.480 650 H N -0.357 118.720 119.070 0.011 0.000 2.547 650 H HA 0.081 4.883 4.556 0.410 0.000 0.272 650 H C 0.473 175.827 175.328 0.044 0.000 0.971 650 H CA 0.737 56.800 56.048 0.024 0.000 1.245 650 H CB 0.819 30.593 29.762 0.020 0.000 1.440 650 H HN 0.145 nan 8.280 nan 0.000 0.540 651 E N 0.838 121.140 120.200 0.170 0.000 2.685 651 E HA 0.150 4.746 4.350 0.410 0.000 0.208 651 E C 0.061 176.784 176.600 0.206 0.000 0.996 651 E CA -0.162 56.334 56.400 0.160 0.000 1.054 651 E CB 0.533 30.323 29.700 0.150 0.000 1.075 651 E HN 0.305 nan 8.360 nan 0.000 0.460 652 K N 0.955 121.458 120.400 0.172 0.000 2.258 652 K HA 0.231 4.797 4.320 0.410 0.000 0.264 652 K C 0.416 177.140 176.600 0.207 0.000 1.007 652 K CA 0.273 56.694 56.287 0.224 0.000 0.941 652 K CB 1.063 33.623 32.500 0.100 0.000 0.966 652 K HN -0.126 nan 8.250 nan 0.000 0.480 653 K N 0.172 120.707 120.400 0.226 0.000 2.316 653 K HA 0.271 4.837 4.320 0.410 0.000 0.234 653 K C -0.059 176.706 176.600 0.275 0.000 1.054 653 K CA -0.822 55.511 56.287 0.077 0.000 0.879 653 K CB 1.488 33.802 32.500 -0.309 0.000 1.252 653 K HN 0.701 nan 8.250 nan 0.000 0.471 654 T N -3.082 111.590 114.554 0.197 0.000 2.824 654 T HA 0.077 4.673 4.350 0.410 0.000 0.277 654 T C 0.785 175.493 174.700 0.013 0.000 0.975 654 T CA -0.581 61.709 62.100 0.316 0.000 0.966 654 T CB 0.484 69.494 68.868 0.237 0.000 1.054 654 T HN 0.771 nan 8.240 nan 0.000 0.533 655 W N 0.318 121.170 121.300 -0.746 0.000 2.333 655 W HA -0.072 4.855 4.660 0.445 0.000 0.316 655 W C 1.763 177.802 176.519 -0.801 0.000 1.215 655 W CA 1.099 57.557 57.345 -1.478 0.000 1.278 655 W CB -0.749 27.566 29.460 -1.909 0.000 1.154 655 W HN 0.718 nan 8.180 nan 0.000 0.486 656 F N 0.993 120.892 119.950 -0.086 0.000 2.091 656 F HA -0.263 4.501 4.527 0.395 0.000 0.299 656 F C 2.364 177.994 175.800 -0.283 0.000 1.103 656 F CA 2.194 60.115 58.000 -0.132 0.000 1.228 656 F CB -1.161 37.845 39.000 0.010 0.000 0.984 656 F HN -0.027 nan 8.300 nan 0.000 0.477 657 E N 0.065 120.228 120.200 -0.062 0.000 2.051 657 E HA -0.175 4.422 4.350 0.410 0.000 0.192 657 E C 2.324 178.693 176.600 -0.385 0.000 0.991 657 E CA 1.559 57.860 56.400 -0.165 0.000 0.799 657 E CB -0.446 29.172 29.700 -0.136 0.000 0.748 657 E HN 0.249 nan 8.360 nan 0.000 0.449 658 S N 0.754 116.110 115.700 -0.574 0.000 2.374 658 S HA -0.235 4.481 4.470 0.410 0.000 0.227 658 S C 1.919 176.114 174.600 -0.674 0.000 1.037 658 S CA 1.359 59.014 58.200 -0.910 0.000 1.024 658 S CB -0.258 62.552 63.200 -0.650 0.000 0.861 658 S HN 0.233 nan 8.310 nan 0.000 0.456 659 R N 0.905 120.992 120.500 -0.689 0.000 2.092 659 R HA -0.103 4.483 4.340 0.410 0.000 0.231 659 R C 1.358 177.474 176.300 -0.306 0.000 1.119 659 R CA 1.543 57.289 56.100 -0.590 0.000 0.970 659 R CB -0.246 29.516 30.300 -0.897 0.000 0.864 659 R HN 0.281 nan 8.270 nan 0.000 0.440 660 D N 0.072 120.327 120.400 -0.240 0.000 2.117 660 D HA -0.183 4.703 4.640 0.410 0.000 0.197 660 D C 1.561 177.793 176.300 -0.114 0.000 0.987 660 D CA 1.030 54.948 54.000 -0.137 0.000 0.829 660 D CB -0.360 40.384 40.800 -0.094 0.000 0.961 660 D HN 0.185 nan 8.370 nan 0.000 0.460 661 F N 1.344 121.112 119.950 -0.303 0.000 2.095 661 F HA -0.273 4.499 4.527 0.409 0.000 0.298 661 F C 2.364 178.069 175.800 -0.159 0.000 1.104 661 F CA 1.391 59.233 58.000 -0.265 0.000 1.232 661 F CB -0.209 38.510 39.000 -0.470 0.000 0.987 661 F HN -0.013 nan 8.300 nan 0.000 0.475 662 c N 0.554 119.184 118.600 0.051 0.000 2.440 662 c HA -0.085 4.731 4.570 0.410 0.000 0.278 662 c C 2.722 176.806 174.090 -0.010 0.000 1.295 662 c CA 0.804 57.185 56.329 0.086 0.000 1.738 662 c CB -1.306 41.285 42.510 0.135 0.000 1.987 662 c HN 0.430 nan 8.230 nan 0.000 0.492 663 R N 1.114 121.573 120.500 -0.067 0.000 2.090 663 R HA -0.021 4.565 4.340 0.410 0.000 0.228 663 R C 2.304 178.553 176.300 -0.085 0.000 1.110 663 R CA 1.349 57.409 56.100 -0.066 0.000 0.973 663 R CB -0.412 29.843 30.300 -0.073 0.000 0.869 663 R HN 0.505 nan 8.270 nan 0.000 0.440 664 A N 0.839 123.581 122.820 -0.130 0.000 2.172 664 A HA -0.045 4.522 4.320 0.410 0.000 0.216 664 A C 1.857 179.349 177.584 -0.154 0.000 1.154 664 A CA 0.903 52.851 52.037 -0.147 0.000 0.701 664 A CB -0.239 18.645 19.000 -0.193 0.000 0.789 664 A HN 0.186 nan 8.150 nan 0.000 0.465 665 L N -1.998 119.138 121.223 -0.145 0.000 2.567 665 L HA 0.235 4.821 4.340 0.410 0.000 0.225 665 L C 1.667 178.498 176.870 -0.065 0.000 1.119 665 L CA 0.618 55.402 54.840 -0.093 0.000 0.871 665 L CB 0.117 42.171 42.059 -0.007 0.000 1.036 665 L HN 0.545 nan 8.230 nan 0.000 0.459 666 G N -0.578 108.185 108.800 -0.061 0.000 2.179 666 G HA2 -0.186 4.020 3.960 0.410 0.000 0.220 666 G HA3 -0.186 4.020 3.960 0.410 0.000 0.220 666 G C 0.377 175.249 174.900 -0.045 0.000 0.990 666 G CA -0.176 44.887 45.100 -0.062 0.000 0.646 666 G HN 0.493 nan 8.290 nan 0.000 0.517 667 G N -1.351 107.444 108.800 -0.009 0.000 3.302 667 G HA2 0.656 4.862 3.960 0.410 0.000 0.170 667 G HA3 0.656 4.862 3.960 0.410 0.000 0.170 667 G C -1.183 173.740 174.900 0.040 0.000 1.119 667 G CA 0.779 45.895 45.100 0.027 0.000 0.826 667 G HN 0.459 nan 8.290 nan 0.000 0.646 668 D N -1.908 118.544 120.400 0.086 0.000 2.692 668 D HA 0.264 5.150 4.640 0.410 0.000 0.290 668 D C -0.676 175.688 176.300 0.107 0.000 1.281 668 D CA -0.556 53.475 54.000 0.052 0.000 0.804 668 D CB 1.497 42.318 40.800 0.035 0.000 1.331 668 D HN 0.206 nan 8.370 nan 0.000 0.432 669 L N 1.208 122.448 121.223 0.027 0.000 2.485 669 L HA 0.320 4.906 4.340 0.410 0.000 0.275 669 L C 0.916 177.884 176.870 0.163 0.000 1.207 669 L CA -0.175 54.710 54.840 0.074 0.000 0.855 669 L CB 0.519 42.518 42.059 -0.100 0.000 1.114 669 L HN 0.481 nan 8.230 nan 0.000 0.485 670 A N 3.064 126.027 122.820 0.238 0.000 2.540 670 A HA 0.315 4.882 4.320 0.410 0.000 0.239 670 A C 0.275 177.956 177.584 0.160 0.000 1.061 670 A CA -0.064 52.146 52.037 0.288 0.000 0.758 670 A CB 0.011 19.158 19.000 0.245 0.000 0.991 670 A HN 0.722 nan 8.150 nan 0.000 0.502 671 S N 1.958 117.789 115.700 0.218 0.000 2.482 671 S HA 0.715 5.432 4.470 0.410 0.000 0.303 671 S C -0.535 174.137 174.600 0.120 0.000 1.091 671 S CA -0.627 57.641 58.200 0.114 0.000 1.057 671 S CB 1.095 64.377 63.200 0.136 0.000 1.031 671 S HN 0.503 nan 8.310 nan 0.000 0.485 672 I N 2.958 123.550 120.570 0.036 0.000 2.359 672 I HA 0.294 4.710 4.170 0.410 0.000 0.284 672 I C -0.310 175.942 176.117 0.225 0.000 1.018 672 I CA -0.630 60.740 61.300 0.117 0.000 1.173 672 I CB 0.899 38.997 38.000 0.163 0.000 1.326 672 I HN 0.706 nan 8.210 nan 0.000 0.462 673 N N 4.720 123.543 118.700 0.204 0.000 2.230 673 N HA 0.081 5.068 4.740 0.410 0.000 0.202 673 N C -0.692 174.913 175.510 0.159 0.000 1.119 673 N CA -0.382 52.780 53.050 0.186 0.000 0.851 673 N CB 0.231 38.811 38.487 0.155 0.000 0.990 673 N HN 0.710 nan 8.380 nan 0.000 0.497 674 N N -2.261 116.533 118.700 0.157 0.000 3.355 674 N HA 0.131 5.117 4.740 0.410 0.000 0.238 674 N C -0.223 175.346 175.510 0.098 0.000 1.466 674 N CA -0.774 52.343 53.050 0.112 0.000 0.882 674 N CB 0.964 39.510 38.487 0.098 0.000 1.406 674 N HN -0.375 nan 8.380 nan 0.000 0.500 675 K N 0.126 120.564 120.400 0.063 0.000 2.147 675 K HA -0.168 4.398 4.320 0.410 0.000 0.205 675 K C 1.157 177.794 176.600 0.063 0.000 1.049 675 K CA 1.483 57.797 56.287 0.043 0.000 0.936 675 K CB -0.225 32.287 32.500 0.020 0.000 0.722 675 K HN 0.780 nan 8.250 nan 0.000 0.446 676 E N 1.722 121.969 120.200 0.079 0.000 2.023 676 E HA -0.209 4.387 4.350 0.410 0.000 0.196 676 E C 1.775 178.452 176.600 0.127 0.000 1.003 676 E CA 1.293 57.752 56.400 0.097 0.000 0.809 676 E CB 0.093 29.853 29.700 0.100 0.000 0.755 676 E HN 0.339 nan 8.360 nan 0.000 0.449 677 E N 0.233 120.527 120.200 0.156 0.000 2.118 677 E HA -0.277 4.320 4.350 0.410 0.000 0.195 677 E C 2.206 178.824 176.600 0.030 0.000 0.992 677 E CA 1.308 57.820 56.400 0.187 0.000 0.804 677 E CB -0.145 29.694 29.700 0.231 0.000 0.741 677 E HN 0.380 nan 8.360 nan 0.000 0.458 678 Q N 0.866 120.696 119.800 0.050 0.000 2.079 678 Q HA -0.219 4.368 4.340 0.410 0.000 0.200 678 Q C 2.161 178.209 176.000 0.080 0.000 0.974 678 Q CA 1.296 57.125 55.803 0.043 0.000 0.840 678 Q CB 0.104 28.880 28.738 0.063 0.000 0.898 678 Q HN 0.312 nan 8.270 nan 0.000 0.430 679 Q N -0.426 119.434 119.800 0.099 0.000 2.096 679 Q HA -0.151 4.436 4.340 0.410 0.000 0.204 679 Q C 2.117 178.222 176.000 0.174 0.000 0.982 679 Q CA 1.926 57.824 55.803 0.158 0.000 0.850 679 Q CB -0.120 28.693 28.738 0.125 0.000 0.901 679 Q HN 0.444 nan 8.270 nan 0.000 0.422 680 T N 1.628 116.259 114.554 0.127 0.000 2.684 680 T HA -0.142 4.454 4.350 0.410 0.000 0.267 680 T C 1.925 176.659 174.700 0.058 0.000 1.036 680 T CA 1.141 63.315 62.100 0.123 0.000 1.148 680 T CB -0.220 68.783 68.868 0.226 0.000 0.863 680 T HN 0.225 nan 8.240 nan 0.000 0.436 681 I N -0.066 120.492 120.570 -0.020 0.000 2.315 681 I HA -0.150 4.267 4.170 0.410 0.000 0.248 681 I C 2.465 178.548 176.117 -0.056 0.000 1.117 681 I CA 1.157 62.381 61.300 -0.126 0.000 1.404 681 I CB -0.371 37.470 38.000 -0.265 0.000 1.071 681 I HN 0.486 nan 8.210 nan 0.000 0.419 682 W N 2.898 124.121 121.300 -0.129 0.000 2.358 682 W HA -0.209 4.697 4.660 0.410 0.000 0.303 682 W C 2.462 178.925 176.519 -0.093 0.000 1.208 682 W CA 1.193 58.478 57.345 -0.100 0.000 1.274 682 W CB -0.138 29.296 29.460 -0.044 0.000 1.138 682 W HN 0.086 nan 8.180 nan 0.000 0.515 683 R N 0.264 120.673 120.500 -0.152 0.000 2.096 683 R HA -0.156 4.430 4.340 0.410 0.000 0.235 683 R C 2.366 178.483 176.300 -0.305 0.000 1.127 683 R CA 1.615 57.560 56.100 -0.257 0.000 0.968 683 R CB -0.868 29.387 30.300 -0.075 0.000 0.861 683 R HN 0.290 nan 8.270 nan 0.000 0.440 684 L N 0.542 121.620 121.223 -0.241 0.000 2.046 684 L HA -0.178 4.408 4.340 0.410 0.000 0.208 684 L C 2.435 179.080 176.870 -0.375 0.000 1.077 684 L CA 1.305 55.987 54.840 -0.263 0.000 0.747 684 L CB -0.417 41.503 42.059 -0.231 0.000 0.896 684 L HN 0.182 nan 8.230 nan 0.000 0.432 685 I N -0.690 119.604 120.570 -0.460 0.000 2.226 685 I HA -0.260 4.156 4.170 0.410 0.000 0.245 685 I C 2.485 178.107 176.117 -0.826 0.000 1.100 685 I CA 1.347 62.302 61.300 -0.574 0.000 1.374 685 I CB -0.443 37.257 38.000 -0.500 0.000 1.057 685 I HN 0.294 nan 8.210 nan 0.000 0.413 686 T N 0.913 114.935 114.554 -0.886 0.000 2.588 686 T HA -0.163 4.433 4.350 0.410 0.000 0.261 686 T C 2.097 176.522 174.700 -0.457 0.000 1.069 686 T CA 1.546 63.200 62.100 -0.743 0.000 1.172 686 T CB -0.507 67.995 68.868 -0.612 0.000 0.863 686 T HN 0.458 nan 8.240 nan 0.000 0.408 687 A N 1.579 124.195 122.820 -0.340 0.000 2.054 687 A HA -0.181 4.385 4.320 0.410 0.000 0.223 687 A C 2.390 179.839 177.584 -0.225 0.000 1.169 687 A CA 2.507 54.408 52.037 -0.227 0.000 0.655 687 A CB -0.785 18.103 19.000 -0.187 0.000 0.812 687 A HN 0.639 nan 8.150 nan 0.000 0.462 688 S N -2.855 112.667 115.700 -0.296 0.000 2.524 688 S HA 0.410 5.127 4.470 0.410 0.000 0.215 688 S C 1.294 175.731 174.600 -0.272 0.000 0.986 688 S CA 1.089 59.135 58.200 -0.256 0.000 0.911 688 S CB -0.143 62.901 63.200 -0.259 0.000 0.805 688 S HN 2.029 nan 8.310 nan 0.000 0.501 689 G N 1.285 109.835 108.800 -0.416 0.000 2.221 689 G HA2 -0.238 3.968 3.960 0.410 0.000 0.265 689 G HA3 -0.238 3.968 3.960 0.410 0.000 0.265 689 G C 0.224 174.876 174.900 -0.414 0.000 1.041 689 G CA 0.277 45.121 45.100 -0.426 0.000 0.807 689 G HN 0.666 nan 8.290 nan 0.000 0.502 690 S N 0.025 115.421 115.700 -0.508 0.000 2.699 690 S HA 0.364 5.081 4.470 0.410 0.000 0.251 690 S C 0.528 175.012 174.600 -0.194 0.000 1.179 690 S CA -0.516 57.545 58.200 -0.232 0.000 1.200 690 S CB -0.165 63.003 63.200 -0.053 0.000 0.848 690 S HN 0.476 nan 8.310 nan 0.000 0.472 691 Y N 1.053 121.312 120.300 -0.068 0.000 2.702 691 Y HA 0.019 4.815 4.550 0.410 0.000 0.336 691 Y C 1.439 177.295 175.900 -0.073 0.000 1.235 691 Y CA 0.594 58.608 58.100 -0.144 0.000 1.492 691 Y CB -0.145 38.152 38.460 -0.272 0.000 1.308 691 Y HN 0.525 nan 8.280 nan 0.000 0.589 692 H N -1.194 118.048 119.070 0.287 0.000 3.906 692 H HA -0.229 4.573 4.556 0.410 0.000 0.179 692 H C 0.075 175.441 175.328 0.062 0.000 0.941 692 H CA 0.970 57.115 56.048 0.161 0.000 1.232 692 H CB -0.819 29.010 29.762 0.111 0.000 1.037 692 H HN 0.540 nan 8.280 nan 0.000 0.362 693 K N 1.538 122.000 120.400 0.104 0.000 2.258 693 K HA 0.249 4.815 4.320 0.410 0.000 0.264 693 K C 0.098 176.541 176.600 -0.261 0.000 1.007 693 K CA -0.384 55.794 56.287 -0.182 0.000 0.941 693 K CB 0.985 33.237 32.500 -0.414 0.000 0.966 693 K HN -0.035 nan 8.250 nan 0.000 0.480 694 L N 3.095 124.066 121.223 -0.421 0.000 2.325 694 L HA 0.485 5.071 4.340 0.410 0.000 0.279 694 L C -0.414 176.125 176.870 -0.553 0.000 1.054 694 L CA -0.150 54.523 54.840 -0.279 0.000 0.804 694 L CB 0.276 42.194 42.059 -0.236 0.000 1.200 694 L HN 0.490 nan 8.230 nan 0.000 0.436 695 F N -0.372 119.529 119.950 -0.082 0.000 2.576 695 F HA 0.396 5.168 4.527 0.408 0.000 0.313 695 F C -0.172 175.665 175.800 0.062 0.000 1.078 695 F CA -0.923 57.058 58.000 -0.032 0.000 0.921 695 F CB 1.097 40.105 39.000 0.014 0.000 1.232 695 F HN 0.347 nan 8.300 nan 0.000 0.459 696 W N 3.370 124.874 121.300 0.339 0.000 2.218 696 W HA 0.594 5.500 4.660 0.411 0.000 0.326 696 W C -0.456 176.197 176.519 0.223 0.000 1.276 696 W CA -0.375 57.138 57.345 0.280 0.000 1.210 696 W CB 0.698 30.306 29.460 0.247 0.000 1.143 696 W HN 0.209 nan 8.180 nan 0.000 0.563 697 L N 1.608 123.124 121.223 0.489 0.000 2.286 697 L HA 0.502 5.088 4.340 0.410 0.000 0.265 697 L C 1.330 178.372 176.870 0.287 0.000 1.012 697 L CA -0.830 54.141 54.840 0.219 0.000 0.818 697 L CB 1.430 43.461 42.059 -0.045 0.000 1.337 697 L HN 0.648 nan 8.230 nan 0.000 0.438 698 G N 0.934 109.839 108.800 0.176 0.000 3.094 698 G HA2 0.102 4.308 3.960 0.410 0.000 0.208 698 G HA3 0.102 4.308 3.960 0.410 0.000 0.208 698 G C 0.374 175.462 174.900 0.313 0.000 1.189 698 G CA -0.161 45.094 45.100 0.258 0.000 0.856 698 G HN 0.254 nan 8.290 nan 0.000 0.510 699 L N 1.224 122.565 121.223 0.197 0.000 2.418 699 L HA 0.387 4.973 4.340 0.410 0.000 0.274 699 L C 0.517 177.327 176.870 -0.101 0.000 1.135 699 L CA 0.016 54.878 54.840 0.037 0.000 0.870 699 L CB 1.270 43.296 42.059 -0.055 0.000 1.154 699 L HN 0.057 nan 8.230 nan 0.000 0.462 700 T N 2.594 117.066 114.554 -0.137 0.000 2.916 700 T HA 0.388 4.985 4.350 0.410 0.000 0.305 700 T C -1.419 173.228 174.700 -0.088 0.000 1.119 700 T CA -0.456 61.438 62.100 -0.344 0.000 1.008 700 T CB 1.162 69.686 68.868 -0.575 0.000 1.129 700 T HN 0.319 nan 8.240 nan 0.000 0.480 701 Y N 2.780 122.959 120.300 -0.201 0.000 2.360 701 Y HA 0.683 5.273 4.550 0.066 0.000 0.337 701 Y C 0.350 176.207 175.900 -0.071 0.000 1.039 701 Y CA 0.963 59.014 58.100 -0.081 0.000 1.109 701 Y CB 1.270 39.723 38.460 -0.011 0.000 1.201 701 Y HN 1.253 nan 8.280 nan 0.000 0.458 708 F N 1.880 121.697 119.950 -0.222 0.000 2.484 708 F HA 0.601 5.408 4.527 0.468 0.000 0.360 708 F C 1.028 176.708 175.800 -0.200 0.000 1.101 708 F CA 0.390 58.280 58.000 -0.182 0.000 1.251 708 F CB 1.667 40.610 39.000 -0.094 0.000 1.132 708 F HN 0.192 nan 8.300 nan 0.000 0.570 709 T N 1.963 116.474 114.554 -0.071 0.000 2.924 709 T HA 0.354 4.950 4.350 0.410 0.000 0.291 709 T C -1.170 173.448 174.700 -0.137 0.000 1.045 709 T CA -0.593 61.448 62.100 -0.098 0.000 1.015 709 T CB 0.849 69.703 68.868 -0.023 0.000 1.103 709 T HN 0.398 nan 8.240 nan 0.000 0.496 710 W N 1.646 122.994 121.300 0.079 0.000 2.376 710 W HA 0.309 5.225 4.660 0.427 0.000 0.322 710 W C 1.829 178.377 176.519 0.047 0.000 1.160 710 W CA -0.626 56.755 57.345 0.061 0.000 1.218 710 W CB 0.917 30.403 29.460 0.044 0.000 1.205 710 W HN 0.873 nan 8.180 nan 0.000 0.559 711 S N 0.234 116.125 115.700 0.318 0.000 2.348 711 S HA -0.281 4.436 4.470 0.410 0.000 0.221 711 S C 1.516 176.209 174.600 0.154 0.000 1.033 711 S CA 1.707 60.017 58.200 0.184 0.000 1.010 711 S CB -0.638 62.652 63.200 0.150 0.000 0.891 711 S HN 0.700 nan 8.310 nan 0.000 0.442 712 D N 1.563 122.055 120.400 0.154 0.000 2.393 712 D HA 0.019 4.905 4.640 0.410 0.000 0.220 712 D C 1.561 177.913 176.300 0.086 0.000 0.974 712 D CA 1.274 55.325 54.000 0.085 0.000 0.931 712 D CB -0.985 39.832 40.800 0.029 0.000 0.889 712 D HN 0.768 nan 8.370 nan 0.000 0.512 713 G N 0.139 109.023 108.800 0.139 0.000 2.317 713 G HA2 -0.327 3.880 3.960 0.410 0.000 0.227 713 G HA3 -0.327 3.880 3.960 0.410 0.000 0.227 713 G C 0.470 175.455 174.900 0.141 0.000 1.042 713 G CA 0.604 45.776 45.100 0.120 0.000 0.623 713 G HN 0.958 nan 8.290 nan 0.000 0.509 714 S N 2.448 118.217 115.700 0.114 0.000 2.542 714 S HA 0.421 5.138 4.470 0.410 0.000 0.287 714 S C -1.512 173.234 174.600 0.243 0.000 1.315 714 S CA 0.248 58.503 58.200 0.092 0.000 1.037 714 S CB 0.995 64.156 63.200 -0.065 0.000 0.822 714 S HN 0.704 nan 8.310 nan 0.000 0.513 715 P HA 0.221 nan 4.420 nan 0.000 0.281 715 P C -0.315 177.217 177.300 0.387 0.000 1.249 715 P CA -0.756 62.491 63.100 0.246 0.000 0.810 715 P CB 0.734 32.520 31.700 0.143 0.000 1.008 716 V N 1.745 121.857 119.914 0.330 0.000 2.159 716 V HA -0.040 4.327 4.120 0.410 0.000 0.296 716 V C 1.874 178.128 176.094 0.266 0.000 1.762 716 V CA 0.817 63.319 62.300 0.338 0.000 1.708 716 V CB -1.867 30.026 31.823 0.116 0.000 1.484 716 V HN 0.680 nan 8.190 nan 0.000 0.512 717 S N 0.107 115.972 115.700 0.276 0.000 2.660 717 S HA 0.061 4.778 4.470 0.410 0.000 0.228 717 S C -0.006 174.758 174.600 0.273 0.000 0.966 717 S CA 0.070 58.395 58.200 0.209 0.000 0.940 717 S CB -0.357 62.936 63.200 0.154 0.000 0.773 717 S HN 0.696 nan 8.310 nan 0.000 0.535 718 Y N 0.320 120.711 120.300 0.151 0.000 2.521 718 Y HA 0.541 5.339 4.550 0.413 0.000 0.332 718 Y C -1.695 174.270 175.900 0.109 0.000 1.121 718 Y CA -1.052 57.113 58.100 0.108 0.000 1.037 718 Y CB 1.120 39.628 38.460 0.079 0.000 1.330 718 Y HN 0.187 nan 8.280 nan 0.000 0.452 719 E N 3.790 123.535 120.200 -0.759 0.000 2.308 719 E HA 0.296 4.892 4.350 0.410 0.000 0.275 719 E C -1.381 174.735 176.600 -0.806 0.000 0.890 719 E CA -0.849 55.184 56.400 -0.612 0.000 0.754 719 E CB 2.129 31.742 29.700 -0.145 0.000 1.207 719 E HN 0.639 nan 8.360 nan 0.000 0.426 720 N N 3.163 121.466 118.700 -0.661 0.000 2.622 720 N HA 0.124 5.111 4.740 0.410 0.000 0.304 720 N C -1.167 174.190 175.510 -0.255 0.000 1.844 720 N CA -0.376 52.451 53.050 -0.372 0.000 0.886 720 N CB 0.561 38.927 38.487 -0.202 0.000 1.366 720 N HN 0.368 nan 8.380 nan 0.000 0.491 721 W N 1.561 122.765 121.300 -0.159 0.000 2.158 721 W HA 0.369 5.280 4.660 0.419 0.000 0.339 721 W C 1.023 177.495 176.519 -0.080 0.000 1.294 721 W CA -0.423 56.839 57.345 -0.139 0.000 1.231 721 W CB 0.503 29.855 29.460 -0.181 0.000 1.143 721 W HN 0.092 nan 8.180 nan 0.000 0.571 722 A N 2.739 125.688 122.820 0.214 0.000 2.327 722 A HA 0.147 4.713 4.320 0.410 0.000 0.255 722 A C -1.010 176.665 177.584 0.152 0.000 1.099 722 A CA -0.611 51.520 52.037 0.156 0.000 0.801 722 A CB -0.162 18.919 19.000 0.135 0.000 1.062 722 A HN 0.619 nan 8.150 nan 0.000 0.496 723 Y N 0.503 120.835 120.300 0.052 0.000 2.881 723 Y HA 0.229 5.028 4.550 0.415 0.000 0.335 723 Y C 1.543 177.452 175.900 0.015 0.000 1.263 723 Y CA 1.651 59.769 58.100 0.029 0.000 1.572 723 Y CB 0.015 38.485 38.460 0.017 0.000 1.237 723 Y HN 1.490 nan 8.280 nan 0.000 0.568 724 G N 3.537 111.951 108.800 -0.644 0.000 2.205 724 G HA2 -0.245 3.961 3.960 0.410 0.000 0.261 724 G HA3 -0.245 3.961 3.960 0.410 0.000 0.261 724 G C 0.066 174.832 174.900 -0.224 0.000 0.980 724 G CA 0.250 45.099 45.100 -0.419 0.000 0.632 724 G HN 0.561 nan 8.290 nan 0.000 0.533 725 E N 1.433 121.535 120.200 -0.164 0.000 2.283 725 E HA 0.453 5.049 4.350 0.410 0.000 0.271 725 E C -2.143 174.119 176.600 -0.562 0.000 1.031 725 E CA -1.649 54.632 56.400 -0.197 0.000 0.868 725 E CB 1.700 31.440 29.700 0.067 0.000 1.094 725 E HN 0.290 nan 8.360 nan 0.000 0.401 726 P HA 0.166 nan 4.420 nan 0.000 0.277 726 P C -0.141 177.135 177.300 -0.040 0.000 1.240 726 P CA -0.173 62.472 63.100 -0.757 0.000 0.798 726 P CB 0.945 31.699 31.700 -1.576 0.000 0.979 727 N N 1.049 119.779 118.700 0.050 0.000 2.066 727 N HA -0.034 4.952 4.740 0.410 0.000 0.232 727 N C 0.700 176.129 175.510 -0.135 0.000 1.316 727 N CA 0.124 53.124 53.050 -0.083 0.000 0.847 727 N CB -1.032 37.392 38.487 -0.104 0.000 1.165 727 N HN 0.066 nan 8.380 nan 0.000 0.471 728 N N 1.110 119.843 118.700 0.055 0.000 2.120 728 N HA -0.126 4.860 4.740 0.410 0.000 0.188 728 N C 1.045 176.572 175.510 0.028 0.000 1.024 728 N CA 1.609 54.691 53.050 0.054 0.000 0.852 728 N CB -0.671 37.896 38.487 0.134 0.000 1.003 728 N HN 0.579 nan 8.380 nan 0.000 0.424 729 Y N -0.292 120.045 120.300 0.062 0.000 2.749 729 Y HA 0.042 4.789 4.550 0.328 0.000 0.321 729 Y C 0.649 176.550 175.900 0.003 0.000 1.195 729 Y CA 0.268 58.395 58.100 0.045 0.000 1.338 729 Y CB -0.540 37.950 38.460 0.049 0.000 1.017 729 Y HN 0.105 nan 8.280 nan 0.000 0.517 730 Q N -0.523 118.980 119.800 -0.494 0.000 2.073 730 Q HA 0.113 4.699 4.340 0.410 0.000 0.215 730 Q C 0.671 176.518 176.000 -0.256 0.000 0.776 730 Q CA -0.191 55.349 55.803 -0.439 0.000 1.008 730 Q CB 0.335 28.686 28.738 -0.644 0.000 1.196 730 Q HN 0.420 nan 8.270 nan 0.000 0.458 731 N N 0.154 118.747 118.700 -0.178 0.000 2.459 731 N HA -0.009 4.977 4.740 0.410 0.000 0.181 731 N C -0.036 175.391 175.510 -0.138 0.000 1.046 731 N CA 0.732 53.703 53.050 -0.132 0.000 0.904 731 N CB 0.810 39.249 38.487 -0.080 0.000 0.964 731 N HN -0.023 nan 8.380 nan 0.000 0.444 732 V N 0.440 120.256 119.914 -0.164 0.000 2.851 732 V HA 0.338 4.704 4.120 0.410 0.000 0.307 732 V C -0.621 175.259 176.094 -0.358 0.000 1.129 732 V CA -0.908 61.234 62.300 -0.263 0.000 0.932 732 V CB 3.069 34.731 31.823 -0.267 0.000 1.024 732 V HN -0.084 nan 8.190 nan 0.000 0.426 733 E N 2.184 122.112 120.200 -0.453 0.000 2.312 733 E HA 0.628 5.224 4.350 0.410 0.000 0.267 733 E C -1.942 174.273 176.600 -0.642 0.000 0.894 733 E CA -0.752 55.416 56.400 -0.386 0.000 0.773 733 E CB 3.116 32.737 29.700 -0.132 0.000 1.241 733 E HN 0.641 nan 8.360 nan 0.000 0.432 734 Y N 0.074 120.328 120.300 -0.077 0.000 2.429 734 Y HA 0.432 5.177 4.550 0.326 0.000 0.342 734 Y C -0.066 175.695 175.900 -0.232 0.000 1.004 734 Y CA -0.659 57.375 58.100 -0.110 0.000 1.075 734 Y CB 1.500 39.907 38.460 -0.089 0.000 1.214 734 Y HN 0.446 nan 8.280 nan 0.000 0.455 735 c N 0.966 119.508 118.600 -0.097 0.000 2.971 735 c HA 0.856 5.672 4.570 0.410 0.000 0.310 735 c C 0.496 174.655 174.090 0.115 0.000 1.285 735 c CA -1.012 55.125 56.329 -0.321 0.000 1.593 735 c CB 1.761 43.637 42.510 -1.057 0.000 2.076 735 c HN 1.045 nan 8.230 nan 0.000 0.472 736 G N 0.927 109.807 108.800 0.133 0.000 2.343 736 G HA2 0.633 4.839 3.960 0.410 0.000 0.319 736 G HA3 0.633 4.839 3.960 0.410 0.000 0.319 736 G C -0.892 174.248 174.900 0.399 0.000 1.126 736 G CA -0.157 45.088 45.100 0.242 0.000 0.889 736 G HN 0.852 nan 8.290 nan 0.000 0.457 737 E N 1.096 121.494 120.200 0.330 0.000 2.221 737 E HA 0.626 5.223 4.350 0.410 0.000 0.268 737 E C -1.252 175.461 176.600 0.188 0.000 0.933 737 E CA -1.072 55.470 56.400 0.235 0.000 0.809 737 E CB 2.332 32.011 29.700 -0.036 0.000 1.190 737 E HN 0.338 nan 8.360 nan 0.000 0.406 738 L N 1.372 122.718 121.223 0.205 0.000 2.282 738 L HA 0.379 4.965 4.340 0.410 0.000 0.288 738 L C -0.536 176.506 176.870 0.287 0.000 1.033 738 L CA -0.391 54.611 54.840 0.271 0.000 0.807 738 L CB 1.283 43.476 42.059 0.223 0.000 1.209 738 L HN 0.611 nan 8.230 nan 0.000 0.423 739 K N 4.006 124.561 120.400 0.260 0.000 2.284 739 K HA 0.351 4.918 4.320 0.410 0.000 0.287 739 K C 0.554 177.308 176.600 0.258 0.000 1.081 739 K CA -0.114 56.301 56.287 0.214 0.000 0.910 739 K CB 0.623 33.216 32.500 0.155 0.000 1.088 739 K HN 0.953 nan 8.250 nan 0.000 0.478 740 G N 4.641 113.644 108.800 0.337 0.000 3.263 740 G HA2 -0.052 4.154 3.960 0.410 0.000 0.246 740 G HA3 -0.052 4.154 3.960 0.410 0.000 0.246 740 G C -0.382 174.754 174.900 0.394 0.000 0.982 740 G CA -0.174 45.158 45.100 0.388 0.000 1.897 740 G HN 0.798 nan 8.290 nan 0.000 0.624 741 D N -1.658 118.916 120.400 0.291 0.000 2.687 741 D HA 0.380 5.266 4.640 0.410 0.000 0.264 741 D C -1.812 174.342 176.300 -0.243 0.000 1.091 741 D CA -1.993 52.144 54.000 0.229 0.000 1.123 741 D CB 0.753 41.665 40.800 0.188 0.000 1.407 741 D HN -0.096 nan 8.370 nan 0.000 0.591 742 P HA -0.160 nan 4.420 nan 0.000 0.221 742 P C 1.248 178.224 177.300 -0.540 0.000 1.145 742 P CA 1.893 64.435 63.100 -0.929 0.000 0.795 742 P CB -0.295 31.073 31.700 -0.553 0.000 0.775 743 T N -4.498 109.892 114.554 -0.274 0.000 2.951 743 T HA -0.046 4.550 4.350 0.410 0.000 0.268 743 T C 1.258 175.858 174.700 -0.166 0.000 1.073 743 T CA 0.474 62.461 62.100 -0.189 0.000 1.134 743 T CB -0.897 67.908 68.868 -0.105 0.000 0.884 743 T HN -0.128 nan 8.240 nan 0.000 0.479 744 M N 1.439 120.970 119.600 -0.114 0.000 2.393 744 M HA -0.148 4.578 4.480 0.410 0.000 0.201 744 M C -0.135 176.202 176.300 0.061 0.000 0.403 744 M CA 0.279 55.582 55.300 0.005 0.000 0.471 744 M CB -2.812 29.768 32.600 -0.033 0.000 1.669 744 M HN 0.382 nan 8.290 nan 0.000 0.864 745 S N -0.042 115.684 115.700 0.043 0.000 2.603 745 S HA 0.530 5.246 4.470 0.410 0.000 0.268 745 S C -0.036 174.740 174.600 0.293 0.000 1.317 745 S CA -0.386 57.825 58.200 0.018 0.000 1.012 745 S CB 0.742 63.930 63.200 -0.019 0.000 0.926 745 S HN 0.412 nan 8.310 nan 0.000 0.539 746 W N 1.904 123.226 121.300 0.036 0.000 2.570 746 W HA 0.590 5.493 4.660 0.406 0.000 0.337 746 W C 0.206 176.754 176.519 0.049 0.000 1.067 746 W CA -1.312 56.069 57.345 0.060 0.000 1.229 746 W CB 0.124 29.626 29.460 0.069 0.000 1.355 746 W HN 0.628 nan 8.180 nan 0.000 0.555 747 N N 1.488 120.366 118.700 0.296 0.000 2.287 747 N HA 0.195 5.181 4.740 0.410 0.000 0.289 747 N C -1.497 174.122 175.510 0.182 0.000 1.066 747 N CA -0.453 52.704 53.050 0.177 0.000 0.841 747 N CB 1.698 40.254 38.487 0.115 0.000 1.599 747 N HN 0.344 nan 8.380 nan 0.000 0.476 748 D N 2.929 123.410 120.400 0.135 0.000 2.193 748 D HA 0.523 5.409 4.640 0.410 0.000 0.249 748 D C 0.194 176.607 176.300 0.189 0.000 1.034 748 D CA -0.317 53.775 54.000 0.154 0.000 0.902 748 D CB 1.330 42.164 40.800 0.057 0.000 1.182 748 D HN 0.634 nan 8.370 nan 0.000 0.436 749 I N -2.789 117.986 120.570 0.341 0.000 3.229 749 I HA 0.391 4.807 4.170 0.410 0.000 0.313 749 I C -0.596 175.846 176.117 0.542 0.000 1.317 749 I CA -1.346 60.223 61.300 0.447 0.000 0.940 749 I CB 1.687 39.933 38.000 0.410 0.000 1.315 749 I HN 0.158 nan 8.210 nan 0.000 0.484 750 N N 1.431 120.404 118.700 0.455 0.000 2.411 750 N HA 0.025 5.012 4.740 0.410 0.000 0.261 750 N C 0.766 176.359 175.510 0.140 0.000 1.248 750 N CA 0.115 53.203 53.050 0.063 0.000 0.885 750 N CB 0.827 39.188 38.487 -0.209 0.000 1.062 750 N HN 0.785 nan 8.380 nan 0.000 0.471 751 c N 2.226 120.780 118.600 -0.076 0.000 2.430 751 c HA -0.019 4.797 4.570 0.410 0.000 0.288 751 c C 1.784 175.883 174.090 0.016 0.000 1.448 751 c CA 0.161 56.340 56.329 -0.248 0.000 1.784 751 c CB -0.712 41.449 42.510 -0.581 0.000 1.776 751 c HN 0.676 nan 8.230 nan 0.000 0.547 752 E N -0.121 120.128 120.200 0.081 0.000 2.489 752 E HA 0.049 4.645 4.350 0.410 0.000 0.193 752 E C 0.384 177.091 176.600 0.177 0.000 1.057 752 E CA 0.298 56.774 56.400 0.126 0.000 0.866 752 E CB -0.354 29.354 29.700 0.014 0.000 0.916 752 E HN 0.688 nan 8.360 nan 0.000 0.500 753 H N 0.377 119.684 119.070 0.395 0.000 2.707 753 H HA 0.141 4.944 4.556 0.411 0.000 0.359 753 H C 0.495 176.022 175.328 0.331 0.000 1.113 753 H CA 0.053 56.278 56.048 0.295 0.000 1.422 753 H CB 0.675 30.554 29.762 0.195 0.000 1.443 753 H HN -0.020 nan 8.280 nan 0.000 0.591 754 L N 3.481 124.891 121.223 0.312 0.000 2.313 754 L HA 0.153 4.740 4.340 0.410 0.000 0.282 754 L C 0.713 177.621 176.870 0.064 0.000 1.092 754 L CA 0.048 55.015 54.840 0.213 0.000 0.831 754 L CB 0.126 42.268 42.059 0.138 0.000 1.159 754 L HN 0.502 nan 8.230 nan 0.000 0.442 755 N N 1.828 120.561 118.700 0.055 0.000 2.647 755 N HA 0.403 5.390 4.740 0.410 0.000 0.266 755 N C -0.972 174.560 175.510 0.037 0.000 1.373 755 N CA -0.688 52.233 53.050 -0.215 0.000 0.807 755 N CB 1.709 39.624 38.487 -0.954 0.000 1.513 755 N HN 0.410 nan 8.380 nan 0.000 0.505 756 N N -0.118 118.503 118.700 -0.133 0.000 2.364 756 N HA 0.428 5.414 4.740 0.410 0.000 0.264 756 N C -0.513 175.183 175.510 0.310 0.000 1.263 756 N CA 0.108 53.124 53.050 -0.056 0.000 0.959 756 N CB 0.830 38.979 38.487 -0.562 0.000 1.204 756 N HN 0.591 nan 8.380 nan 0.000 0.550 757 W N -1.349 120.098 121.300 0.245 0.000 3.005 757 W HA 0.676 5.583 4.660 0.411 0.000 0.343 757 W C -2.073 174.669 176.519 0.371 0.000 1.243 757 W CA -0.826 56.719 57.345 0.334 0.000 1.186 757 W CB 0.328 29.922 29.460 0.223 0.000 1.453 757 W HN 0.170 nan 8.180 nan 0.000 0.575 758 I N 2.734 123.559 120.570 0.426 0.000 2.466 758 I HA 0.429 4.845 4.170 0.410 0.000 0.289 758 I C -0.464 175.888 176.117 0.392 0.000 1.026 758 I CA -0.613 60.839 61.300 0.253 0.000 1.078 758 I CB 1.414 39.438 38.000 0.040 0.000 1.249 758 I HN 0.516 nan 8.210 nan 0.000 0.429 759 c N 3.763 122.631 118.600 0.447 0.000 2.345 759 c HA 0.632 5.449 4.570 0.410 0.000 0.370 759 c C -0.213 174.196 174.090 0.532 0.000 1.209 759 c CA -0.429 56.190 56.329 0.484 0.000 2.133 759 c CB 1.304 44.162 42.510 0.580 0.000 2.293 759 c HN 0.811 nan 8.230 nan 0.000 0.544 760 Q N 1.365 121.458 119.800 0.489 0.000 2.263 760 Q HA 0.753 5.339 4.340 0.410 0.000 0.266 760 Q C -1.435 174.699 176.000 0.224 0.000 1.002 760 Q CA -0.291 55.734 55.803 0.371 0.000 0.790 760 Q CB 1.610 30.520 28.738 0.287 0.000 1.272 760 Q HN 0.829 nan 8.270 nan 0.000 0.435 761 I N 1.559 122.203 120.570 0.124 0.000 2.797 761 I HA 0.368 4.784 4.170 0.410 0.000 0.307 761 I C -0.528 175.486 176.117 -0.171 0.000 1.033 761 I CA -0.897 60.331 61.300 -0.120 0.000 1.071 761 I CB 2.303 40.015 38.000 -0.481 0.000 1.255 761 I HN 0.733 nan 8.210 nan 0.000 0.445 762 Q N 0.000 119.704 119.800 -0.159 0.000 2.315 762 Q HA 0.000 4.586 4.340 0.410 0.000 0.214 762 Q CA 0.000 55.721 55.803 -0.137 0.000 1.022 762 Q CB 0.000 28.680 28.738 -0.096 0.000 1.108 762 Q HN 0.000 nan 8.270 nan 0.000 0.481