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 3mb4_1_B DATA FIRST_RESID 619 DATA SEQUENCE KSKYMTPMQQ KLNEVYEAVK NYTDKRGRRL SAIFLRLPSR SELPDYYLTI DATA SEQUENCE KKPMDMEKIR SHMMANKYQD IDSMVEDFVM MFNNACTYNE PESLIYKDAL DATA SEQUENCE VLHKVLLETR RDLEGD 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 619 K HA 0.000 nan 4.320 nan 0.000 0.191 619 K C 0.000 176.576 176.600 -0.040 0.000 0.988 619 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 619 K CB 0.000 32.485 32.500 -0.026 0.000 1.064 620 S N 1.503 117.186 115.700 -0.029 0.000 2.546 620 S HA 0.067 4.537 4.470 -0.000 0.000 0.290 620 S C 1.414 175.950 174.600 -0.107 0.000 1.290 620 S CA 0.757 58.924 58.200 -0.055 0.000 1.069 620 S CB 0.341 63.560 63.200 0.031 0.000 0.846 620 S HN 0.781 nan 8.310 nan 0.000 0.495 621 K N 3.724 123.975 120.400 -0.249 0.000 2.442 621 K HA -0.056 4.264 4.320 -0.000 0.000 0.198 621 K C -0.537 175.933 176.600 -0.216 0.000 1.042 621 K CA 0.741 56.873 56.287 -0.258 0.000 0.958 621 K CB -0.207 32.092 32.500 -0.336 0.000 0.766 621 K HN 0.570 nan 8.250 nan 0.000 0.474 622 Y N 2.183 122.486 120.300 0.004 0.000 2.436 622 Y HA 0.212 4.763 4.550 0.001 0.000 0.343 622 Y C 0.572 176.475 175.900 0.006 0.000 1.008 622 Y CA -0.853 57.250 58.100 0.006 0.000 1.241 622 Y CB 0.350 38.813 38.460 0.005 0.000 1.153 622 Y HN -0.054 nan 8.280 nan 0.000 0.521 623 M N 3.100 122.797 119.600 0.162 0.000 2.238 623 M HA 0.133 4.613 4.480 -0.000 0.000 0.347 623 M C 0.728 177.079 176.300 0.085 0.000 1.173 623 M CA -0.304 55.053 55.300 0.096 0.000 1.147 623 M CB 0.655 33.299 32.600 0.073 0.000 1.547 623 M HN 0.776 nan 8.290 nan 0.000 0.455 624 T N 0.236 114.826 114.554 0.060 0.000 2.795 624 T HA 0.106 4.456 4.350 -0.000 0.000 0.314 624 T C -2.064 172.659 174.700 0.037 0.000 1.069 624 T CA -1.273 60.853 62.100 0.043 0.000 1.071 624 T CB 0.188 69.076 68.868 0.034 0.000 0.988 624 T HN 0.418 nan 8.240 nan 0.000 0.543 625 P HA -0.127 nan 4.420 nan 0.000 0.216 625 P C 1.734 179.051 177.300 0.028 0.000 1.153 625 P CA 1.015 64.129 63.100 0.023 0.000 0.858 625 P CB -0.105 31.604 31.700 0.015 0.000 0.789 626 M N -0.455 119.162 119.600 0.029 0.000 2.086 626 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 626 M C 2.032 178.358 176.300 0.043 0.000 1.067 626 M CA 1.867 57.187 55.300 0.034 0.000 1.116 626 M CB -1.257 31.364 32.600 0.035 0.000 1.348 626 M HN -0.152 nan 8.290 nan 0.000 0.407 627 Q N -0.465 119.361 119.800 0.044 0.000 2.112 627 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 627 Q C 2.196 178.227 176.000 0.052 0.000 0.987 627 Q CA 2.207 58.040 55.803 0.050 0.000 0.858 627 Q CB -0.310 28.454 28.738 0.044 0.000 0.905 627 Q HN 0.682 nan 8.270 nan 0.000 0.420 628 Q N 0.278 120.107 119.800 0.049 0.000 2.119 628 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 628 Q C 1.959 177.989 176.000 0.050 0.000 0.972 628 Q CA 1.102 56.935 55.803 0.051 0.000 0.847 628 Q CB -0.022 28.743 28.738 0.044 0.000 0.903 628 Q HN 0.193 nan 8.270 nan 0.000 0.433 629 K N 0.684 121.109 120.400 0.041 0.000 2.025 629 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 629 K C 1.989 178.615 176.600 0.043 0.000 1.049 629 K CA 0.735 57.042 56.287 0.034 0.000 0.933 629 K CB 0.004 32.517 32.500 0.023 0.000 0.714 629 K HN 0.103 nan 8.250 nan 0.000 0.438 630 L N 1.240 122.494 121.223 0.051 0.000 1.989 630 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 630 L C 2.538 179.475 176.870 0.112 0.000 1.071 630 L CA 1.581 56.459 54.840 0.063 0.000 0.749 630 L CB -0.654 41.447 42.059 0.070 0.000 0.890 630 L HN 0.426 nan 8.230 nan 0.000 0.431 631 N N -0.063 118.698 118.700 0.103 0.000 2.166 631 N HA -0.267 4.473 4.740 -0.000 0.000 0.186 631 N C 1.875 177.485 175.510 0.167 0.000 1.019 631 N CA 1.582 54.715 53.050 0.138 0.000 0.856 631 N CB 0.120 38.665 38.487 0.096 0.000 0.993 631 N HN 0.414 nan 8.380 nan 0.000 0.426 632 E N 0.061 120.324 120.200 0.105 0.000 2.072 632 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 632 E C 2.036 178.672 176.600 0.061 0.000 0.985 632 E CA 0.696 57.142 56.400 0.078 0.000 0.801 632 E CB 0.205 29.932 29.700 0.045 0.000 0.750 632 E HN 0.121 nan 8.360 nan 0.000 0.452 633 V N 0.626 120.571 119.914 0.052 0.000 2.295 633 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 633 V C 2.108 178.205 176.094 0.004 0.000 1.049 633 V CA 2.108 64.401 62.300 -0.011 0.000 1.024 633 V CB -0.744 31.064 31.823 -0.025 0.000 0.648 633 V HN 0.438 nan 8.190 nan 0.000 0.447 634 Y N 1.185 121.514 120.300 0.049 0.000 2.128 634 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 634 Y C 2.634 178.602 175.900 0.115 0.000 1.154 634 Y CA 2.098 60.305 58.100 0.177 0.000 1.149 634 Y CB -0.109 38.482 38.460 0.219 0.000 0.976 634 Y HN 0.236 nan 8.280 nan 0.000 0.505 635 E N 0.207 120.493 120.200 0.142 0.000 2.150 635 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 635 E C 2.375 178.958 176.600 -0.028 0.000 0.985 635 E CA 0.929 57.356 56.400 0.046 0.000 0.814 635 E CB -0.474 29.307 29.700 0.134 0.000 0.752 635 E HN 0.608 nan 8.360 nan 0.000 0.466 636 A N 0.976 123.777 122.820 -0.033 0.000 1.902 636 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 636 A C 2.582 180.132 177.584 -0.056 0.000 1.181 636 A CA 1.375 53.392 52.037 -0.034 0.000 0.623 636 A CB -0.572 18.392 19.000 -0.059 0.000 0.818 636 A HN 0.128 nan 8.150 nan 0.000 0.443 637 V N 0.051 119.866 119.914 -0.165 0.000 2.307 637 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 637 V C 2.503 178.561 176.094 -0.060 0.000 1.045 637 V CA 2.279 64.473 62.300 -0.176 0.000 1.024 637 V CB -0.669 30.917 31.823 -0.396 0.000 0.651 637 V HN 0.658 nan 8.190 nan 0.000 0.449 638 K N 0.295 120.606 120.400 -0.149 0.000 2.063 638 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 638 K C 1.643 178.248 176.600 0.009 0.000 1.048 638 K CA 1.860 58.083 56.287 -0.107 0.000 0.928 638 K CB -0.073 32.273 32.500 -0.256 0.000 0.713 638 K HN 0.423 nan 8.250 nan 0.000 0.442 639 N N -0.527 118.184 118.700 0.019 0.000 2.280 639 N HA -0.054 4.686 4.740 -0.000 0.000 0.192 639 N C -0.489 175.053 175.510 0.053 0.000 1.109 639 N CA -0.031 53.040 53.050 0.036 0.000 0.855 639 N CB 0.093 38.595 38.487 0.025 0.000 0.974 639 N HN 0.181 nan 8.380 nan 0.000 0.482 640 Y N 2.702 122.987 120.300 -0.025 0.000 2.610 640 Y HA 0.051 4.601 4.550 -0.000 0.000 0.332 640 Y C 0.547 176.445 175.900 -0.003 0.000 1.201 640 Y CA -0.140 57.946 58.100 -0.023 0.000 1.465 640 Y CB 0.407 38.843 38.460 -0.040 0.000 1.283 640 Y HN -0.063 nan 8.280 nan 0.000 0.563 641 T N 3.346 117.431 114.554 -0.782 0.000 2.876 641 T HA 0.384 4.734 4.350 -0.000 0.000 0.289 641 T C -0.628 173.669 174.700 -0.671 0.000 1.014 641 T CA -1.018 60.774 62.100 -0.512 0.000 0.986 641 T CB 1.406 70.115 68.868 -0.265 0.000 1.021 641 T HN 0.672 nan 8.240 nan 0.000 0.458 642 D N 1.586 121.823 120.400 -0.272 0.000 2.312 642 D HA 0.107 4.747 4.640 -0.000 0.000 0.244 642 D C 1.008 177.231 176.300 -0.128 0.000 1.328 642 D CA -0.463 53.458 54.000 -0.131 0.000 0.965 642 D CB 0.595 41.396 40.800 0.001 0.000 1.140 642 D HN 0.637 nan 8.370 nan 0.000 0.523 643 K N -1.138 119.223 120.400 -0.065 0.000 2.283 643 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 643 K C 1.760 178.333 176.600 -0.045 0.000 1.048 643 K CA 0.703 56.958 56.287 -0.053 0.000 0.948 643 K CB 0.038 32.523 32.500 -0.025 0.000 0.742 643 K HN 0.284 nan 8.250 nan 0.000 0.458 644 R N -0.224 120.254 120.500 -0.037 0.000 2.317 644 R HA 0.059 4.399 4.340 -0.000 0.000 0.208 644 R C 0.832 177.112 176.300 -0.034 0.000 0.914 644 R CA 0.616 56.700 56.100 -0.027 0.000 1.060 644 R CB 0.524 30.816 30.300 -0.013 0.000 1.015 644 R HN 0.343 nan 8.270 nan 0.000 0.498 645 G N 2.213 110.980 108.800 -0.056 0.000 2.148 645 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.254 645 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.254 645 G C 0.137 175.012 174.900 -0.042 0.000 0.981 645 G CA 0.232 45.298 45.100 -0.057 0.000 0.670 645 G HN 0.384 nan 8.290 nan 0.000 0.528 646 R N 0.637 121.117 120.500 -0.032 0.000 2.401 646 R HA 0.384 4.724 4.340 -0.000 0.000 0.299 646 R C 0.451 176.752 176.300 0.003 0.000 1.064 646 R CA -0.523 55.575 56.100 -0.004 0.000 1.000 646 R CB 0.248 30.556 30.300 0.014 0.000 0.973 646 R HN 0.288 nan 8.270 nan 0.000 0.438 647 R N 4.800 125.317 120.500 0.027 0.000 2.242 647 R HA 0.044 4.384 4.340 -0.000 0.000 0.334 647 R C 0.747 177.122 176.300 0.125 0.000 1.071 647 R CA -0.427 55.712 56.100 0.065 0.000 0.922 647 R CB 0.646 30.982 30.300 0.061 0.000 1.023 647 R HN 0.546 nan 8.270 nan 0.000 0.458 648 L N 2.071 123.412 121.223 0.196 0.000 2.265 648 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 648 L C 2.328 179.406 176.870 0.347 0.000 1.117 648 L CA 1.600 56.593 54.840 0.255 0.000 0.782 648 L CB -0.456 41.787 42.059 0.306 0.000 0.914 648 L HN 0.639 nan 8.230 nan 0.000 0.441 649 S N -1.151 114.738 115.700 0.315 0.000 2.474 649 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 649 S C 2.208 176.990 174.600 0.304 0.000 0.997 649 S CA 0.550 58.990 58.200 0.400 0.000 0.949 649 S CB -0.501 62.841 63.200 0.236 0.000 0.766 649 S HN 0.327 nan 8.310 nan 0.000 0.517 650 A N 2.273 125.188 122.820 0.158 0.000 1.896 650 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 650 A C 2.121 179.697 177.584 -0.014 0.000 1.206 650 A CA 1.957 54.032 52.037 0.063 0.000 0.647 650 A CB -0.970 18.050 19.000 0.033 0.000 0.828 650 A HN 0.590 nan 8.150 nan 0.000 0.455 651 I N -1.961 118.516 120.570 -0.156 0.000 2.830 651 I HA -0.044 4.126 4.170 -0.000 0.000 0.263 651 I C 1.229 177.105 176.117 -0.401 0.000 1.230 651 I CA 0.869 61.964 61.300 -0.342 0.000 1.480 651 I CB -0.196 37.494 38.000 -0.516 0.000 1.095 651 I HN 0.269 nan 8.210 nan 0.000 0.455 652 F N -0.781 119.202 119.950 0.055 0.000 2.776 652 F HA 0.156 4.684 4.527 0.001 0.000 0.300 652 F C 1.883 177.701 175.800 0.030 0.000 1.116 652 F CA 0.294 58.324 58.000 0.051 0.000 1.375 652 F CB -0.611 38.463 39.000 0.124 0.000 1.109 652 F HN -0.053 nan 8.300 nan 0.000 0.585 653 L N -0.624 120.695 121.223 0.161 0.000 2.056 653 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 653 L C 1.063 177.985 176.870 0.087 0.000 1.078 653 L CA 1.284 56.201 54.840 0.129 0.000 0.749 653 L CB -0.173 41.944 42.059 0.098 0.000 0.901 653 L HN 0.005 nan 8.230 nan 0.000 0.433 654 R N -0.275 120.250 120.500 0.042 0.000 2.523 654 R HA 0.354 4.694 4.340 -0.000 0.000 0.278 654 R C -1.336 174.951 176.300 -0.021 0.000 1.150 654 R CA -0.560 55.552 56.100 0.021 0.000 0.987 654 R CB 1.277 31.592 30.300 0.025 0.000 1.232 654 R HN -0.027 nan 8.270 nan 0.000 0.424 655 L N 5.647 126.853 121.223 -0.028 0.000 2.461 655 L HA 0.303 4.643 4.340 -0.000 0.000 0.272 655 L C -1.345 175.513 176.870 -0.020 0.000 1.197 655 L CA -1.289 53.504 54.840 -0.078 0.000 0.836 655 L CB 0.350 42.375 42.059 -0.058 0.000 1.105 655 L HN 0.545 nan 8.230 nan 0.000 0.477 656 P HA 0.091 nan 4.420 nan 0.000 0.277 656 P C -0.672 176.691 177.300 0.105 0.000 1.276 656 P CA -0.559 62.550 63.100 0.014 0.000 0.788 656 P CB 0.683 32.374 31.700 -0.014 0.000 1.114 657 S N -0.824 114.898 115.700 0.037 0.000 2.614 657 S HA 0.163 4.633 4.470 -0.000 0.000 0.265 657 S C 1.435 175.959 174.600 -0.127 0.000 1.303 657 S CA -0.518 57.645 58.200 -0.061 0.000 1.000 657 S CB 0.853 64.009 63.200 -0.074 0.000 0.935 657 S HN 0.557 nan 8.310 nan 0.000 0.551 658 R N 0.915 121.114 120.500 -0.503 0.000 2.096 658 R HA -0.128 4.212 4.340 -0.000 0.000 0.240 658 R C 2.138 178.378 176.300 -0.100 0.000 1.139 658 R CA 2.097 57.910 56.100 -0.478 0.000 0.952 658 R CB -0.939 29.022 30.300 -0.564 0.000 0.854 658 R HN 0.765 nan 8.270 nan 0.000 0.436 659 S N 0.550 116.197 115.700 -0.088 0.000 2.383 659 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 659 S C 1.588 176.193 174.600 0.007 0.000 1.030 659 S CA 1.648 59.831 58.200 -0.028 0.000 1.002 659 S CB -0.146 63.035 63.200 -0.033 0.000 0.829 659 S HN 0.490 nan 8.310 nan 0.000 0.467 660 E N -0.212 119.995 120.200 0.012 0.000 2.107 660 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 660 E C 0.104 176.741 176.600 0.061 0.000 0.982 660 E CA 0.632 57.050 56.400 0.029 0.000 0.809 660 E CB 0.128 29.840 29.700 0.019 0.000 0.756 660 E HN 0.153 nan 8.360 nan 0.000 0.459 661 L N 0.845 122.135 121.223 0.111 0.000 2.625 661 L HA 0.206 4.546 4.340 -0.000 0.000 0.255 661 L C -2.215 174.806 176.870 0.252 0.000 1.493 661 L CA -1.536 53.397 54.840 0.154 0.000 0.796 661 L CB 1.335 43.452 42.059 0.096 0.000 1.064 661 L HN -0.155 nan 8.230 nan 0.000 0.516 662 P HA -0.187 nan 4.420 nan 0.000 0.216 662 P C 0.997 178.424 177.300 0.212 0.000 1.150 662 P CA 1.179 64.390 63.100 0.185 0.000 0.837 662 P CB 0.479 32.242 31.700 0.106 0.000 0.786 663 D N -1.399 119.121 120.400 0.201 0.000 2.149 663 D HA -0.229 4.411 4.640 -0.000 0.000 0.198 663 D C 2.012 178.454 176.300 0.237 0.000 0.990 663 D CA 0.871 55.001 54.000 0.217 0.000 0.839 663 D CB -0.672 40.276 40.800 0.247 0.000 0.948 663 D HN 0.062 nan 8.370 nan 0.000 0.460 664 Y N -0.493 119.825 120.300 0.030 0.000 2.145 664 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 664 Y C 1.602 177.353 175.900 -0.248 0.000 1.145 664 Y CA 1.690 59.586 58.100 -0.340 0.000 1.148 664 Y CB -0.433 37.671 38.460 -0.594 0.000 0.981 664 Y HN 0.082 nan 8.280 nan 0.000 0.507 665 Y N -0.462 119.882 120.300 0.074 0.000 2.439 665 Y HA -0.141 4.409 4.550 -0.000 0.000 0.292 665 Y C 2.117 178.003 175.900 -0.024 0.000 1.130 665 Y CA 1.021 59.135 58.100 0.023 0.000 1.254 665 Y CB -0.278 38.223 38.460 0.068 0.000 1.000 665 Y HN 0.133 nan 8.280 nan 0.000 0.554 666 L N -1.284 120.008 121.223 0.115 0.000 2.291 666 L HA -0.133 4.207 4.340 -0.000 0.000 0.214 666 L C 1.920 178.800 176.870 0.016 0.000 1.120 666 L CA 1.221 56.102 54.840 0.068 0.000 0.799 666 L CB -0.356 41.752 42.059 0.081 0.000 0.925 666 L HN 0.171 nan 8.230 nan 0.000 0.446 667 T N -0.800 113.735 114.554 -0.032 0.000 3.021 667 T HA 0.192 4.542 4.350 -0.000 0.000 0.245 667 T C 0.795 175.411 174.700 -0.139 0.000 1.028 667 T CA 0.309 62.385 62.100 -0.041 0.000 1.139 667 T CB 0.455 69.374 68.868 0.084 0.000 0.884 667 T HN -0.139 nan 8.240 nan 0.000 0.457 668 I N 2.544 122.921 120.570 -0.323 0.000 2.307 668 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 668 I C 0.823 176.825 176.117 -0.191 0.000 1.021 668 I CA -0.461 60.627 61.300 -0.353 0.000 1.224 668 I CB 1.455 39.001 38.000 -0.757 0.000 1.376 668 I HN 0.070 nan 8.210 nan 0.000 0.470 669 K N 4.026 124.367 120.400 -0.098 0.000 2.155 669 K HA 0.028 4.348 4.320 -0.000 0.000 0.203 669 K C 0.194 176.782 176.600 -0.021 0.000 1.052 669 K CA 1.022 57.286 56.287 -0.038 0.000 0.948 669 K CB 0.336 32.822 32.500 -0.023 0.000 0.728 669 K HN 0.262 nan 8.250 nan 0.000 0.448 670 K N 1.146 121.524 120.400 -0.037 0.000 2.679 670 K HA 0.274 4.594 4.320 -0.000 0.000 0.188 670 K C -2.885 173.704 176.600 -0.018 0.000 1.055 670 K CA -1.967 54.309 56.287 -0.018 0.000 1.006 670 K CB 1.275 33.763 32.500 -0.021 0.000 1.317 670 K HN -0.112 nan 8.250 nan 0.000 0.584 671 P HA 0.075 nan 4.420 nan 0.000 0.265 671 P C -0.426 176.887 177.300 0.021 0.000 1.193 671 P CA -0.092 63.026 63.100 0.030 0.000 0.765 671 P CB 0.430 32.179 31.700 0.083 0.000 0.823 672 M N 3.556 123.164 119.600 0.012 0.000 2.378 672 M HA 0.431 4.911 4.480 -0.000 0.000 0.289 672 M C -1.731 174.555 176.300 -0.024 0.000 1.136 672 M CA -0.717 54.562 55.300 -0.035 0.000 0.917 672 M CB 1.724 34.271 32.600 -0.088 0.000 1.669 672 M HN 0.323 nan 8.290 nan 0.000 0.461 673 D N 2.661 123.038 120.400 -0.038 0.000 2.652 673 D HA 0.415 5.055 4.640 -0.000 0.000 0.285 673 D C 0.202 176.479 176.300 -0.039 0.000 1.173 673 D CA -0.608 53.389 54.000 -0.006 0.000 0.981 673 D CB 0.685 41.502 40.800 0.028 0.000 1.440 673 D HN 0.645 nan 8.370 nan 0.000 0.485 674 M N -0.632 118.989 119.600 0.035 0.000 2.319 674 M HA -0.021 4.459 4.480 -0.000 0.000 0.265 674 M C 1.542 177.944 176.300 0.171 0.000 1.068 674 M CA 1.129 56.485 55.300 0.094 0.000 1.118 674 M CB -0.204 32.498 32.600 0.171 0.000 1.395 674 M HN 0.553 nan 8.290 nan 0.000 0.435 675 E N 1.490 121.758 120.200 0.113 0.000 2.077 675 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 675 E C 1.654 178.280 176.600 0.043 0.000 0.989 675 E CA 1.724 58.175 56.400 0.086 0.000 0.800 675 E CB -0.033 29.703 29.700 0.061 0.000 0.746 675 E HN 0.347 nan 8.360 nan 0.000 0.452 676 K N -0.062 120.348 120.400 0.016 0.000 2.032 676 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 676 K C 2.320 178.916 176.600 -0.007 0.000 1.048 676 K CA 1.671 57.951 56.287 -0.012 0.000 0.927 676 K CB -0.308 32.167 32.500 -0.040 0.000 0.712 676 K HN 0.227 nan 8.250 nan 0.000 0.441 677 I N 0.705 121.270 120.570 -0.008 0.000 2.142 677 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 677 I C 2.765 178.934 176.117 0.087 0.000 1.078 677 I CA 1.184 62.520 61.300 0.061 0.000 1.343 677 I CB -0.315 37.602 38.000 -0.139 0.000 1.046 677 I HN 0.184 nan 8.210 nan 0.000 0.405 678 R N 0.575 121.064 120.500 -0.019 0.000 2.083 678 R HA -0.216 4.124 4.340 -0.000 0.000 0.237 678 R C 2.503 178.739 176.300 -0.107 0.000 1.137 678 R CA 2.118 58.064 56.100 -0.256 0.000 0.951 678 R CB -0.341 29.844 30.300 -0.192 0.000 0.851 678 R HN 0.256 nan 8.270 nan 0.000 0.434 679 S N -0.539 115.143 115.700 -0.030 0.000 2.368 679 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 679 S C 1.837 176.423 174.600 -0.023 0.000 1.030 679 S CA 1.635 59.821 58.200 -0.023 0.000 0.999 679 S CB -0.339 62.858 63.200 -0.006 0.000 0.844 679 S HN 0.598 nan 8.310 nan 0.000 0.459 680 H N 0.520 119.502 119.070 -0.147 0.000 2.389 680 H HA 0.085 4.641 4.556 -0.000 0.000 0.299 680 H C 2.142 177.316 175.328 -0.257 0.000 1.081 680 H CA 2.053 57.929 56.048 -0.287 0.000 1.345 680 H CB -0.275 29.171 29.762 -0.526 0.000 1.393 680 H HN 0.427 nan 8.280 nan 0.000 0.520 681 M N -0.753 118.872 119.600 0.041 0.000 2.067 681 M HA -0.189 4.291 4.480 -0.000 0.000 0.260 681 M C 1.435 177.720 176.300 -0.025 0.000 1.069 681 M CA 1.668 57.037 55.300 0.115 0.000 1.117 681 M CB 0.076 32.749 32.600 0.120 0.000 1.334 681 M HN 0.288 nan 8.290 nan 0.000 0.407 682 M N 0.129 119.690 119.600 -0.066 0.000 2.279 682 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 682 M C 2.144 178.398 176.300 -0.077 0.000 1.062 682 M CA 1.455 56.715 55.300 -0.067 0.000 1.099 682 M CB -1.638 30.922 32.600 -0.066 0.000 1.394 682 M HN 0.476 nan 8.290 nan 0.000 0.426 683 A N -0.066 122.685 122.820 -0.115 0.000 2.235 683 A HA -0.009 4.311 4.320 -0.000 0.000 0.208 683 A C 1.016 178.501 177.584 -0.166 0.000 1.172 683 A CA 0.666 52.618 52.037 -0.142 0.000 0.786 683 A CB -0.758 18.132 19.000 -0.183 0.000 0.804 683 A HN 0.621 nan 8.150 nan 0.000 0.479 684 N N -1.301 117.313 118.700 -0.143 0.000 2.747 684 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 684 N C 0.652 176.055 175.510 -0.179 0.000 1.107 684 N CA 1.350 54.336 53.050 -0.107 0.000 0.707 684 N CB -1.041 37.407 38.487 -0.065 0.000 1.054 684 N HN 0.572 nan 8.380 nan 0.000 0.555 685 K N -0.990 119.173 120.400 -0.395 0.000 2.361 685 K HA 0.033 4.353 4.320 -0.000 0.000 0.196 685 K C -0.075 176.304 176.600 -0.368 0.000 1.039 685 K CA 0.403 56.344 56.287 -0.577 0.000 1.001 685 K CB 0.240 31.972 32.500 -1.281 0.000 0.795 685 K HN 0.315 nan 8.250 nan 0.000 0.495 686 Y N 2.398 122.637 120.300 -0.101 0.000 2.436 686 Y HA 0.021 4.571 4.550 -0.000 0.000 0.336 686 Y C 1.665 177.579 175.900 0.024 0.000 1.049 686 Y CA -0.044 58.095 58.100 0.066 0.000 1.294 686 Y CB 0.762 39.290 38.460 0.113 0.000 1.179 686 Y HN -0.034 nan 8.280 nan 0.000 0.520 687 Q N 1.781 121.699 119.800 0.198 0.000 2.354 687 Q HA 0.048 4.388 4.340 -0.000 0.000 0.203 687 Q C -0.347 175.712 176.000 0.099 0.000 0.933 687 Q CA 0.698 56.567 55.803 0.110 0.000 0.901 687 Q CB 0.144 28.928 28.738 0.078 0.000 1.007 687 Q HN 0.845 nan 8.270 nan 0.000 0.495 688 D N -2.406 118.064 120.400 0.116 0.000 2.643 688 D HA 0.190 4.830 4.640 -0.000 0.000 0.283 688 D C 0.614 176.939 176.300 0.042 0.000 1.242 688 D CA -0.751 53.290 54.000 0.069 0.000 0.863 688 D CB 0.202 41.034 40.800 0.053 0.000 1.382 688 D HN -0.298 nan 8.370 nan 0.000 0.444 689 I N 0.355 120.933 120.570 0.013 0.000 2.315 689 I HA -0.126 4.044 4.170 -0.000 0.000 0.248 689 I C 0.983 177.084 176.117 -0.027 0.000 1.117 689 I CA 1.078 62.366 61.300 -0.020 0.000 1.404 689 I CB -0.936 37.056 38.000 -0.012 0.000 1.071 689 I HN 0.450 nan 8.210 nan 0.000 0.419 690 D N 0.880 121.282 120.400 0.002 0.000 2.144 690 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 690 D C 2.352 178.663 176.300 0.019 0.000 0.984 690 D CA 1.133 55.140 54.000 0.012 0.000 0.834 690 D CB -0.005 40.810 40.800 0.024 0.000 0.955 690 D HN 0.194 nan 8.370 nan 0.000 0.465 691 S N 0.332 116.057 115.700 0.041 0.000 2.368 691 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 691 S C 1.898 176.498 174.600 0.000 0.000 1.029 691 S CA 0.784 59.048 58.200 0.106 0.000 0.988 691 S CB -0.137 63.224 63.200 0.268 0.000 0.838 691 S HN 0.322 nan 8.310 nan 0.000 0.462 692 M N 1.480 120.876 119.600 -0.339 0.000 2.132 692 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 692 M C 1.877 178.125 176.300 -0.086 0.000 1.065 692 M CA 1.456 56.376 55.300 -0.632 0.000 1.122 692 M CB -0.314 31.854 32.600 -0.720 0.000 1.365 692 M HN 0.136 nan 8.290 nan 0.000 0.411 693 V N 1.199 121.119 119.914 0.010 0.000 2.332 693 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 693 V C 2.071 178.228 176.094 0.105 0.000 1.055 693 V CA 2.264 64.630 62.300 0.111 0.000 1.038 693 V CB -0.983 30.866 31.823 0.045 0.000 0.651 693 V HN 0.557 nan 8.190 nan 0.000 0.450 694 E N -0.138 120.093 120.200 0.052 0.000 2.097 694 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 694 E C 1.956 178.564 176.600 0.013 0.000 1.000 694 E CA 1.609 58.035 56.400 0.043 0.000 0.804 694 E CB -0.209 29.515 29.700 0.040 0.000 0.740 694 E HN 0.620 nan 8.360 nan 0.000 0.454 695 D N -0.124 120.263 120.400 -0.020 0.000 2.117 695 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 695 D C 1.681 177.843 176.300 -0.230 0.000 0.982 695 D CA 0.789 54.720 54.000 -0.115 0.000 0.828 695 D CB -0.283 40.447 40.800 -0.117 0.000 0.967 695 D HN 0.093 nan 8.370 nan 0.000 0.464 696 F N 0.765 120.598 119.950 -0.194 0.000 2.134 696 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 696 F C 2.505 178.029 175.800 -0.460 0.000 1.097 696 F CA 0.588 58.333 58.000 -0.425 0.000 1.264 696 F CB -0.665 38.168 39.000 -0.278 0.000 1.001 696 F HN -0.161 nan 8.300 nan 0.000 0.479 697 V N -0.436 119.519 119.914 0.069 0.000 2.343 697 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 697 V C 2.352 178.456 176.094 0.017 0.000 1.051 697 V CA 1.903 64.283 62.300 0.134 0.000 1.036 697 V CB -0.573 31.337 31.823 0.146 0.000 0.654 697 V HN 0.324 nan 8.190 nan 0.000 0.451 698 M N -0.383 119.194 119.600 -0.038 0.000 2.080 698 M HA -0.225 4.255 4.480 -0.000 0.000 0.260 698 M C 2.110 178.366 176.300 -0.074 0.000 1.068 698 M CA 2.086 57.356 55.300 -0.050 0.000 1.109 698 M CB -0.638 31.928 32.600 -0.057 0.000 1.342 698 M HN 0.316 nan 8.290 nan 0.000 0.405 699 M N -0.971 118.517 119.600 -0.187 0.000 2.082 699 M HA -0.241 4.239 4.480 -0.000 0.000 0.258 699 M C 1.519 177.760 176.300 -0.099 0.000 1.069 699 M CA 1.910 57.082 55.300 -0.214 0.000 1.102 699 M CB -0.218 32.109 32.600 -0.454 0.000 1.336 699 M HN 0.301 nan 8.290 nan 0.000 0.404 700 F N 0.469 120.400 119.950 -0.033 0.000 2.206 700 F HA -0.089 4.437 4.527 -0.001 0.000 0.298 700 F C 2.247 177.998 175.800 -0.081 0.000 1.090 700 F CA 0.802 58.746 58.000 -0.093 0.000 1.323 700 F CB -1.495 37.423 39.000 -0.135 0.000 1.028 700 F HN 0.252 nan 8.300 nan 0.000 0.492 701 N N 0.711 119.465 118.700 0.091 0.000 2.104 701 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 701 N C 1.546 177.088 175.510 0.052 0.000 1.024 701 N CA 1.211 54.276 53.050 0.026 0.000 0.853 701 N CB -0.624 37.867 38.487 0.006 0.000 1.008 701 N HN 0.232 nan 8.380 nan 0.000 0.424 702 N N 1.103 119.847 118.700 0.074 0.000 2.120 702 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 702 N C 1.662 177.294 175.510 0.204 0.000 1.024 702 N CA 1.229 54.336 53.050 0.096 0.000 0.852 702 N CB -0.535 38.005 38.487 0.088 0.000 1.003 702 N HN 0.243 nan 8.380 nan 0.000 0.424 703 A N 0.331 123.313 122.820 0.271 0.000 1.902 703 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 703 A C 2.656 180.383 177.584 0.237 0.000 1.181 703 A CA 1.591 53.834 52.037 0.344 0.000 0.623 703 A CB -1.170 18.123 19.000 0.489 0.000 0.818 703 A HN 0.522 nan 8.150 nan 0.000 0.443 704 C N -1.222 118.115 119.300 0.060 0.000 2.446 704 C HA 0.002 4.462 4.460 -0.000 0.000 0.279 704 C C 2.807 177.897 174.990 0.168 0.000 1.366 704 C CA 1.794 60.749 59.018 -0.105 0.000 1.763 704 C CB -1.463 26.089 27.740 -0.313 0.000 1.929 704 C HN 0.570 nan 8.230 nan 0.000 0.509 705 T N -0.910 113.727 114.554 0.139 0.000 2.851 705 T HA -0.062 4.288 4.350 -0.000 0.000 0.262 705 T C 1.481 176.270 174.700 0.149 0.000 1.043 705 T CA 1.649 63.825 62.100 0.127 0.000 1.140 705 T CB -0.504 68.410 68.868 0.077 0.000 0.872 705 T HN 0.688 nan 8.240 nan 0.000 0.446 706 Y N 2.223 122.571 120.300 0.079 0.000 2.220 706 Y HA 0.143 4.693 4.550 -0.000 0.000 0.291 706 Y C 0.810 176.783 175.900 0.121 0.000 1.129 706 Y CA 0.442 58.584 58.100 0.069 0.000 1.161 706 Y CB 0.044 38.558 38.460 0.090 0.000 0.997 706 Y HN 0.082 nan 8.280 nan 0.000 0.522 707 N N 1.395 120.210 118.700 0.192 0.000 2.466 707 N HA 0.072 4.812 4.740 -0.000 0.000 0.294 707 N C -0.770 174.810 175.510 0.116 0.000 1.129 707 N CA -0.475 52.656 53.050 0.135 0.000 0.931 707 N CB 0.942 39.602 38.487 0.289 0.000 1.193 707 N HN 0.141 nan 8.380 nan 0.000 0.500 708 E N 1.165 121.355 120.200 -0.017 0.000 2.404 708 E HA 0.077 4.427 4.350 -0.000 0.000 0.261 708 E C -1.430 174.956 176.600 -0.358 0.000 1.074 708 E CA -1.423 54.897 56.400 -0.133 0.000 0.917 708 E CB 0.453 30.082 29.700 -0.118 0.000 0.965 708 E HN 0.321 nan 8.360 nan 0.000 0.433 709 P HA -0.108 nan 4.420 nan 0.000 0.222 709 P C 0.399 177.362 177.300 -0.563 0.000 1.147 709 P CA 1.102 63.411 63.100 -1.317 0.000 0.790 709 P CB 0.348 31.504 31.700 -0.906 0.000 0.780 710 E N -0.519 119.513 120.200 -0.281 0.000 2.427 710 E HA -0.021 4.329 4.350 -0.000 0.000 0.196 710 E C 0.755 177.324 176.600 -0.052 0.000 1.028 710 E CA 0.170 56.495 56.400 -0.126 0.000 0.864 710 E CB -0.555 29.091 29.700 -0.089 0.000 0.813 710 E HN 0.283 nan 8.360 nan 0.000 0.514 711 S N 0.026 115.705 115.700 -0.036 0.000 2.585 711 S HA 0.074 4.544 4.470 -0.000 0.000 0.273 711 S C 1.114 175.772 174.600 0.096 0.000 1.339 711 S CA -0.731 57.492 58.200 0.038 0.000 1.028 711 S CB 1.162 64.400 63.200 0.063 0.000 0.906 711 S HN 0.109 nan 8.310 nan 0.000 0.528 712 L N 2.786 124.057 121.223 0.081 0.000 2.042 712 L HA -0.022 4.318 4.340 -0.000 0.000 0.210 712 L C 2.132 179.084 176.870 0.136 0.000 1.076 712 L CA 1.631 56.528 54.840 0.093 0.000 0.749 712 L CB -0.826 41.270 42.059 0.061 0.000 0.893 712 L HN 0.910 nan 8.230 nan 0.000 0.432 713 I N -2.022 118.627 120.570 0.131 0.000 2.179 713 I HA -0.374 3.796 4.170 -0.000 0.000 0.242 713 I C 2.363 178.655 176.117 0.291 0.000 1.088 713 I CA 1.800 63.191 61.300 0.152 0.000 1.357 713 I CB -0.540 37.514 38.000 0.090 0.000 1.051 713 I HN 0.306 nan 8.210 nan 0.000 0.409 714 Y N 1.975 122.360 120.300 0.141 0.000 2.081 714 Y HA -0.342 4.208 4.550 0.000 0.000 0.280 714 Y C 2.601 178.559 175.900 0.096 0.000 1.163 714 Y CA 1.876 60.053 58.100 0.128 0.000 1.135 714 Y CB -0.075 38.432 38.460 0.080 0.000 0.970 714 Y HN -0.015 nan 8.280 nan 0.000 0.498 715 K N -0.193 120.418 120.400 0.351 0.000 2.057 715 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 715 K C 1.626 178.297 176.600 0.119 0.000 1.049 715 K CA 1.648 58.066 56.287 0.218 0.000 0.931 715 K CB -0.214 32.381 32.500 0.159 0.000 0.714 715 K HN 0.350 nan 8.250 nan 0.000 0.440 716 D N 0.674 121.172 120.400 0.162 0.000 2.144 716 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 716 D C 1.854 178.197 176.300 0.073 0.000 0.984 716 D CA 1.273 55.376 54.000 0.172 0.000 0.834 716 D CB -0.237 40.738 40.800 0.292 0.000 0.955 716 D HN 0.212 nan 8.370 nan 0.000 0.465 717 A N 0.899 123.785 122.820 0.109 0.000 1.908 717 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 717 A C 2.381 179.641 177.584 -0.541 0.000 1.181 717 A CA 1.014 52.912 52.037 -0.233 0.000 0.627 717 A CB -0.772 18.244 19.000 0.027 0.000 0.818 717 A HN 0.216 nan 8.150 nan 0.000 0.445 718 L N -0.622 120.418 121.223 -0.304 0.000 2.056 718 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 718 L C 2.559 179.278 176.870 -0.252 0.000 1.078 718 L CA 1.181 55.863 54.840 -0.264 0.000 0.749 718 L CB -0.746 41.232 42.059 -0.134 0.000 0.901 718 L HN 0.262 nan 8.230 nan 0.000 0.433 719 V N 0.258 120.038 119.914 -0.224 0.000 2.295 719 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 719 V C 2.439 178.266 176.094 -0.444 0.000 1.049 719 V CA 1.549 63.693 62.300 -0.259 0.000 1.024 719 V CB -0.340 31.389 31.823 -0.156 0.000 0.648 719 V HN 0.345 nan 8.190 nan 0.000 0.447 720 L N -0.526 120.382 121.223 -0.526 0.000 2.141 720 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 720 L C 2.601 179.036 176.870 -0.725 0.000 1.094 720 L CA 1.748 56.213 54.840 -0.625 0.000 0.763 720 L CB -0.878 40.859 42.059 -0.536 0.000 0.908 720 L HN 0.520 nan 8.230 nan 0.000 0.437 721 H N 1.299 119.727 119.070 -1.069 0.000 2.352 721 H HA -0.193 4.363 4.556 0.000 0.000 0.299 721 H C 2.328 177.445 175.328 -0.351 0.000 1.097 721 H CA 2.329 57.983 56.048 -0.656 0.000 1.311 721 H CB 0.316 29.750 29.762 -0.548 0.000 1.377 721 H HN 0.258 nan 8.280 nan 0.000 0.504 722 K N 0.124 120.299 120.400 -0.375 0.000 2.057 722 K HA -0.027 4.293 4.320 -0.000 0.000 0.207 722 K C 2.346 178.735 176.600 -0.351 0.000 1.049 722 K CA 1.126 57.213 56.287 -0.333 0.000 0.931 722 K CB -1.423 30.947 32.500 -0.218 0.000 0.714 722 K HN 0.212 nan 8.250 nan 0.000 0.440 723 V N 1.507 121.174 119.914 -0.411 0.000 2.287 723 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 723 V C 2.544 178.448 176.094 -0.316 0.000 1.053 723 V CA 2.115 64.183 62.300 -0.387 0.000 1.027 723 V CB -0.876 30.630 31.823 -0.529 0.000 0.646 723 V HN 0.454 nan 8.190 nan 0.000 0.447 724 L N -0.309 120.702 121.223 -0.352 0.000 1.970 724 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 724 L C 2.238 178.940 176.870 -0.279 0.000 1.071 724 L CA 2.039 56.680 54.840 -0.333 0.000 0.751 724 L CB -0.570 41.312 42.059 -0.296 0.000 0.889 724 L HN 0.195 nan 8.230 nan 0.000 0.432 725 L N -0.885 120.138 121.223 -0.334 0.000 2.083 725 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 725 L C 2.545 179.303 176.870 -0.186 0.000 1.083 725 L CA 1.519 56.197 54.840 -0.270 0.000 0.752 725 L CB -0.657 41.196 42.059 -0.342 0.000 0.899 725 L HN 0.416 nan 8.230 nan 0.000 0.433 726 E N -0.435 119.652 120.200 -0.189 0.000 2.072 726 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 726 E C 2.086 178.622 176.600 -0.107 0.000 0.985 726 E CA 1.706 58.028 56.400 -0.131 0.000 0.801 726 E CB -0.042 29.582 29.700 -0.126 0.000 0.750 726 E HN 0.435 nan 8.360 nan 0.000 0.452 727 T N 0.907 115.386 114.554 -0.124 0.000 2.746 727 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 727 T C 1.817 176.469 174.700 -0.081 0.000 1.039 727 T CA 1.128 63.171 62.100 -0.095 0.000 1.142 727 T CB -0.166 68.633 68.868 -0.114 0.000 0.866 727 T HN 0.127 nan 8.240 nan 0.000 0.444 728 R N 1.011 121.452 120.500 -0.098 0.000 2.091 728 R HA -0.066 4.274 4.340 -0.000 0.000 0.238 728 R C 2.606 178.871 176.300 -0.057 0.000 1.136 728 R CA 1.311 57.366 56.100 -0.075 0.000 0.959 728 R CB -0.182 30.067 30.300 -0.085 0.000 0.856 728 R HN 0.277 nan 8.270 nan 0.000 0.437 729 R N 0.216 120.678 120.500 -0.064 0.000 2.073 729 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 729 R C 1.241 177.518 176.300 -0.038 0.000 1.120 729 R CA 1.768 57.839 56.100 -0.049 0.000 0.967 729 R CB -0.166 30.102 30.300 -0.054 0.000 0.862 729 R HN 0.205 nan 8.270 nan 0.000 0.436 730 D N 0.494 120.869 120.400 -0.041 0.000 2.221 730 D HA -0.149 4.491 4.640 -0.000 0.000 0.204 730 D C 1.599 177.886 176.300 -0.022 0.000 0.982 730 D CA 1.514 55.496 54.000 -0.030 0.000 0.857 730 D CB 0.043 40.825 40.800 -0.030 0.000 0.934 730 D HN 0.305 nan 8.370 nan 0.000 0.475 731 L N -0.237 120.971 121.223 -0.024 0.000 2.667 731 L HA 0.470 4.810 4.340 -0.000 0.000 0.232 731 L C 2.288 179.150 176.870 -0.014 0.000 1.138 731 L CA 1.100 55.931 54.840 -0.016 0.000 0.921 731 L CB -1.537 40.512 42.059 -0.016 0.000 1.180 731 L HN 0.141 nan 8.230 nan 0.000 0.487 732 E N 0.511 120.701 120.200 -0.017 0.000 2.130 732 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 732 E C 2.180 178.774 176.600 -0.009 0.000 0.998 732 E CA 1.501 57.893 56.400 -0.014 0.000 0.806 732 E CB -0.745 28.946 29.700 -0.016 0.000 0.738 732 E HN 0.942 nan 8.360 nan 0.000 0.459 733 G N -0.268 108.527 108.800 -0.008 0.000 3.371 733 G HA2 0.369 4.329 3.960 -0.000 0.000 0.248 733 G HA3 0.369 4.329 3.960 -0.000 0.000 0.248 733 G C -0.325 174.573 174.900 -0.004 0.000 1.161 733 G CA 0.445 45.541 45.100 -0.006 0.000 0.796 733 G HN 0.355 nan 8.290 nan 0.000 0.539 734 D N 0.000 120.398 120.400 -0.004 0.000 6.856 734 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 734 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 734 D CB 0.000 40.801 40.800 0.001 0.000 0.688 734 D HN 0.000 nan 8.370 nan 0.000 0.683