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 3b5n_1_H DATA FIRST_RESID 588 DATA SEQUENCE SEMELEIDRN LDQIQQVSNR LKKMALTTGK ELDSQQKRLN NIEESTDDLD DATA SEQUENCE INLHMNTNRL AGI 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 588 S HA 0.000 nan 4.470 nan 0.000 0.327 588 S C 0.000 174.600 174.600 0.000 0.000 1.055 588 S CA 0.000 58.200 58.200 0.000 0.000 1.107 588 S CB 0.000 63.200 63.200 0.000 0.000 0.593 589 E N 1.502 121.702 120.200 0.000 0.000 2.110 589 E HA -0.031 4.319 4.350 0.000 0.000 0.193 589 E C 1.650 178.250 176.600 0.000 0.000 0.988 589 E CA 1.224 57.624 56.400 0.000 0.000 0.804 589 E CB -0.137 29.563 29.700 0.000 0.000 0.745 589 E HN 0.618 nan 8.360 nan 0.000 0.458 590 M N 0.351 119.951 119.600 0.000 0.000 2.156 590 M HA -0.113 4.367 4.480 0.000 0.000 0.264 590 M C 1.991 178.291 176.300 0.000 0.000 1.067 590 M CA 1.055 56.355 55.300 0.000 0.000 1.131 590 M CB -0.113 32.487 32.600 0.000 0.000 1.368 590 M HN -0.088 nan 8.290 nan 0.000 0.416 591 E N 0.772 120.972 120.200 0.000 0.000 2.085 591 E HA -0.142 4.208 4.350 0.000 0.000 0.194 591 E C 2.063 178.663 176.600 0.000 0.000 0.994 591 E CA 1.218 57.618 56.400 0.000 0.000 0.801 591 E CB -0.471 29.229 29.700 0.000 0.000 0.743 591 E HN 0.526 nan 8.360 nan 0.000 0.453 592 L N 0.614 121.837 121.223 0.000 0.000 2.046 592 L HA -0.180 4.160 4.340 0.000 0.000 0.208 592 L C 2.661 179.531 176.870 0.000 0.000 1.077 592 L CA 1.389 56.229 54.840 0.000 0.000 0.747 592 L CB -0.314 41.745 42.059 0.000 0.000 0.896 592 L HN 0.160 nan 8.230 nan 0.000 0.432 593 E N 0.792 120.992 120.200 0.000 0.000 2.072 593 E HA -0.222 4.128 4.350 0.000 0.000 0.191 593 E C 2.319 178.919 176.600 0.000 0.000 0.985 593 E CA 1.102 57.502 56.400 0.000 0.000 0.801 593 E CB -0.047 29.653 29.700 0.000 0.000 0.750 593 E HN 0.436 nan 8.360 nan 0.000 0.452 594 I N 1.347 121.917 120.570 0.000 0.000 2.194 594 I HA -0.288 3.882 4.170 0.000 0.000 0.246 594 I C 2.302 178.419 176.117 0.000 0.000 1.093 594 I CA 1.713 63.013 61.300 0.000 0.000 1.355 594 I CB -0.312 37.688 38.000 0.000 0.000 1.046 594 I HN 0.247 nan 8.210 nan 0.000 0.413 595 D N 0.665 121.065 120.400 0.000 0.000 2.097 595 D HA -0.160 4.480 4.640 0.000 0.000 0.197 595 D C 2.359 178.659 176.300 0.000 0.000 0.984 595 D CA 1.403 55.404 54.000 0.000 0.000 0.826 595 D CB 0.050 40.850 40.800 0.000 0.000 0.973 595 D HN 0.106 nan 8.370 nan 0.000 0.460 596 R N -0.188 120.312 120.500 0.000 0.000 2.091 596 R HA -0.097 4.243 4.340 0.000 0.000 0.238 596 R C 2.014 178.314 176.300 0.000 0.000 1.136 596 R CA 1.366 57.466 56.100 0.000 0.000 0.959 596 R CB -0.356 29.944 30.300 0.000 0.000 0.856 596 R HN 0.256 nan 8.270 nan 0.000 0.437 597 N N 0.835 119.535 118.700 0.000 0.000 2.120 597 N HA -0.122 4.618 4.740 0.000 0.000 0.188 597 N C 1.875 177.385 175.510 0.000 0.000 1.024 597 N CA 1.071 54.121 53.050 0.000 0.000 0.852 597 N CB -0.266 38.221 38.487 0.000 0.000 1.003 597 N HN 0.177 nan 8.380 nan 0.000 0.424 598 L N 0.542 121.765 121.223 0.000 0.000 2.083 598 L HA -0.172 4.168 4.340 0.000 0.000 0.209 598 L C 1.999 178.870 176.870 0.000 0.000 1.083 598 L CA 1.146 55.986 54.840 0.000 0.000 0.752 598 L CB -0.362 41.697 42.059 0.000 0.000 0.899 598 L HN 0.099 nan 8.230 nan 0.000 0.433 599 D N -0.272 120.128 120.400 0.000 0.000 2.117 599 D HA -0.208 4.432 4.640 0.000 0.000 0.197 599 D C 2.227 178.527 176.300 0.000 0.000 0.987 599 D CA 1.371 55.371 54.000 0.000 0.000 0.829 599 D CB 0.131 40.931 40.800 0.000 0.000 0.961 599 D HN 0.280 nan 8.370 nan 0.000 0.460 600 Q N -0.503 119.297 119.800 0.000 0.000 2.123 600 Q HA -0.013 4.327 4.340 0.000 0.000 0.199 600 Q C 2.443 178.443 176.000 0.000 0.000 0.966 600 Q CA 0.771 56.574 55.803 0.000 0.000 0.845 600 Q CB 0.095 28.833 28.738 0.000 0.000 0.907 600 Q HN 0.404 nan 8.270 nan 0.000 0.439 601 I N 0.492 121.062 120.570 0.000 0.000 2.226 601 I HA -0.313 3.857 4.170 0.000 0.000 0.245 601 I C 2.586 178.703 176.117 0.000 0.000 1.100 601 I CA 1.205 62.505 61.300 0.000 0.000 1.374 601 I CB -0.203 37.797 38.000 0.000 0.000 1.057 601 I HN 0.286 nan 8.210 nan 0.000 0.413 602 Q N 0.659 120.459 119.800 0.000 0.000 2.124 602 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 602 Q C 2.224 178.224 176.000 0.000 0.000 0.977 602 Q CA 1.601 57.404 55.803 0.000 0.000 0.850 602 Q CB 0.055 28.794 28.738 0.000 0.000 0.901 602 Q HN 0.544 nan 8.270 nan 0.000 0.429 603 Q N -0.778 119.022 119.800 0.000 0.000 2.079 603 Q HA -0.129 4.212 4.340 0.000 0.000 0.200 603 Q C 2.177 178.177 176.000 0.000 0.000 0.974 603 Q CA 1.650 57.453 55.803 0.000 0.000 0.840 603 Q CB 0.111 28.849 28.738 0.000 0.000 0.898 603 Q HN 0.255 nan 8.270 nan 0.000 0.430 604 V N 0.365 120.279 119.914 0.000 0.000 2.307 604 V HA -0.255 3.865 4.120 0.000 0.000 0.245 604 V C 2.347 178.441 176.094 0.000 0.000 1.045 604 V CA 1.871 64.171 62.300 0.000 0.000 1.024 604 V CB -0.649 31.174 31.823 0.000 0.000 0.651 604 V HN 0.368 nan 8.190 nan 0.000 0.449 605 S N 0.619 116.319 115.700 0.000 0.000 2.370 605 S HA -0.305 4.165 4.470 0.000 0.000 0.226 605 S C 1.958 176.559 174.600 0.000 0.000 1.033 605 S CA 2.309 60.509 58.200 0.000 0.000 1.011 605 S CB -0.634 62.567 63.200 0.000 0.000 0.852 605 S HN 0.710 nan 8.310 nan 0.000 0.457 606 N N 0.805 119.505 118.700 0.000 0.000 2.104 606 N HA -0.080 4.660 4.740 0.000 0.000 0.190 606 N C 1.946 177.456 175.510 0.000 0.000 1.024 606 N CA 1.586 54.636 53.050 0.000 0.000 0.853 606 N CB -0.201 38.286 38.487 0.000 0.000 1.008 606 N HN 0.433 nan 8.380 nan 0.000 0.424 607 R N -0.164 120.336 120.500 0.000 0.000 2.115 607 R HA 0.032 4.372 4.340 0.000 0.000 0.226 607 R C 2.189 178.489 176.300 0.000 0.000 1.100 607 R CA 0.817 56.917 56.100 0.000 0.000 0.980 607 R CB -0.357 29.943 30.300 0.000 0.000 0.875 607 R HN 0.319 nan 8.270 nan 0.000 0.445 608 L N 0.945 122.169 121.223 0.000 0.000 2.042 608 L HA -0.213 4.127 4.340 0.000 0.000 0.210 608 L C 2.672 179.542 176.870 0.000 0.000 1.076 608 L CA 1.508 56.348 54.840 0.000 0.000 0.749 608 L CB -0.453 41.606 42.059 0.000 0.000 0.893 608 L HN 0.182 nan 8.230 nan 0.000 0.432 609 K N 0.711 121.111 120.400 0.000 0.000 2.026 609 K HA -0.195 4.125 4.320 0.000 0.000 0.208 609 K C 2.148 178.749 176.600 0.000 0.000 1.048 609 K CA 1.413 57.700 56.287 0.000 0.000 0.929 609 K CB 0.072 32.572 32.500 0.000 0.000 0.713 609 K HN 0.164 nan 8.250 nan 0.000 0.439 610 K N 0.150 120.550 120.400 0.000 0.000 2.063 610 K HA -0.135 4.185 4.320 0.000 0.000 0.208 610 K C 2.227 178.827 176.600 0.000 0.000 1.048 610 K CA 1.812 58.099 56.287 0.000 0.000 0.928 610 K CB -0.118 32.382 32.500 0.000 0.000 0.713 610 K HN 0.210 nan 8.250 nan 0.000 0.442 611 M N 0.216 119.816 119.600 0.000 0.000 2.132 611 M HA -0.157 4.323 4.480 0.000 0.000 0.263 611 M C 2.353 178.653 176.300 0.000 0.000 1.065 611 M CA 1.479 56.780 55.300 0.000 0.000 1.122 611 M CB -0.213 32.388 32.600 0.000 0.000 1.365 611 M HN 0.253 nan 8.290 nan 0.000 0.411 612 A N 0.381 123.201 122.820 0.000 0.000 1.902 612 A HA -0.163 4.157 4.320 0.000 0.000 0.217 612 A C 2.009 179.593 177.584 0.000 0.000 1.181 612 A CA 1.457 53.494 52.037 0.000 0.000 0.623 612 A CB -0.944 18.056 19.000 0.000 0.000 0.818 612 A HN 0.472 nan 8.150 nan 0.000 0.443 613 L N -0.955 120.268 121.223 0.000 0.000 2.017 613 L HA -0.154 4.186 4.340 0.000 0.000 0.208 613 L C 2.800 179.671 176.870 0.000 0.000 1.073 613 L CA 1.793 56.633 54.840 0.000 0.000 0.745 613 L CB -0.910 41.149 42.059 0.000 0.000 0.894 613 L HN 0.329 nan 8.230 nan 0.000 0.432 614 T N -1.300 113.254 114.554 0.000 0.000 2.788 614 T HA -0.174 4.176 4.350 0.000 0.000 0.268 614 T C 1.890 176.591 174.700 0.000 0.000 1.044 614 T CA 1.819 63.919 62.100 0.000 0.000 1.139 614 T CB -0.241 68.627 68.868 0.000 0.000 0.867 614 T HN 0.344 nan 8.240 nan 0.000 0.454 615 T N 1.081 115.635 114.554 0.000 0.000 2.746 615 T HA -0.038 4.312 4.350 0.000 0.000 0.267 615 T C 2.262 176.962 174.700 0.000 0.000 1.039 615 T CA 1.300 63.400 62.100 0.000 0.000 1.142 615 T CB -0.800 68.068 68.868 0.000 0.000 0.866 615 T HN 0.518 nan 8.240 nan 0.000 0.444 616 G N 1.655 110.455 108.800 0.000 0.000 2.418 616 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 616 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 616 G C 1.603 176.503 174.900 0.001 0.000 1.158 616 G CA 0.687 45.788 45.100 0.000 0.000 0.771 616 G HN 0.435 nan 8.290 nan 0.000 0.545 617 K N 0.014 120.415 120.400 0.000 0.000 2.097 617 K HA -0.062 4.258 4.320 0.000 0.000 0.206 617 K C 2.365 178.965 176.600 0.001 0.000 1.049 617 K CA 1.270 57.557 56.287 0.000 0.000 0.933 617 K CB -0.042 32.458 32.500 0.000 0.000 0.717 617 K HN 0.275 nan 8.250 nan 0.000 0.442 618 E N 1.329 121.530 120.200 0.001 0.000 2.107 618 E HA -0.090 4.260 4.350 0.000 0.000 0.191 618 E C 1.775 178.375 176.600 0.001 0.000 0.982 618 E CA 0.899 57.299 56.400 0.001 0.000 0.809 618 E CB -0.103 29.597 29.700 0.001 0.000 0.756 618 E HN 0.172 nan 8.360 nan 0.000 0.459 619 L N 0.614 121.837 121.223 0.001 0.000 2.046 619 L HA -0.184 4.156 4.340 0.000 0.000 0.208 619 L C 1.936 178.806 176.870 0.001 0.000 1.077 619 L CA 1.370 56.210 54.840 0.001 0.000 0.747 619 L CB -0.440 41.619 42.059 0.001 0.000 0.896 619 L HN 0.140 nan 8.230 nan 0.000 0.432 620 D N -0.733 119.668 120.400 0.001 0.000 2.123 620 D HA -0.202 4.438 4.640 0.000 0.000 0.196 620 D C 2.365 178.665 176.300 0.001 0.000 0.992 620 D CA 1.650 55.650 54.000 0.001 0.000 0.833 620 D CB -0.176 40.624 40.800 0.001 0.000 0.954 620 D HN 0.155 nan 8.370 nan 0.000 0.455 621 S N 0.032 115.732 115.700 0.001 0.000 2.356 621 S HA -0.203 4.267 4.470 0.000 0.000 0.223 621 S C 1.856 176.457 174.600 0.001 0.000 1.032 621 S CA 1.298 59.498 58.200 0.001 0.000 1.005 621 S CB -0.108 63.092 63.200 0.001 0.000 0.867 621 S HN 0.248 nan 8.310 nan 0.000 0.449 622 Q N -0.228 119.572 119.800 0.001 0.000 2.167 622 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 622 Q C 2.335 178.335 176.000 0.001 0.000 0.970 622 Q CA 1.497 57.300 55.803 0.001 0.000 0.855 622 Q CB -0.198 28.540 28.738 0.001 0.000 0.911 622 Q HN 0.518 nan 8.270 nan 0.000 0.438 623 Q N 1.178 120.979 119.800 0.001 0.000 2.119 623 Q HA -0.129 4.211 4.340 0.000 0.000 0.201 623 Q C 1.540 177.541 176.000 0.001 0.000 0.972 623 Q CA 1.518 57.322 55.803 0.001 0.000 0.847 623 Q CB 0.171 28.910 28.738 0.001 0.000 0.903 623 Q HN 0.179 nan 8.270 nan 0.000 0.433 624 K N -0.503 119.897 120.400 0.001 0.000 2.057 624 K HA -0.107 4.213 4.320 0.000 0.000 0.207 624 K C 2.211 178.812 176.600 0.002 0.000 1.049 624 K CA 1.307 57.595 56.287 0.001 0.000 0.931 624 K CB -0.100 32.401 32.500 0.001 0.000 0.714 624 K HN 0.126 nan 8.250 nan 0.000 0.440 625 R N 0.702 121.203 120.500 0.001 0.000 2.092 625 R HA -0.047 4.293 4.340 0.000 0.000 0.231 625 R C 2.326 178.627 176.300 0.002 0.000 1.119 625 R CA 0.998 57.099 56.100 0.002 0.000 0.970 625 R CB -0.281 30.020 30.300 0.001 0.000 0.864 625 R HN 0.165 nan 8.270 nan 0.000 0.440 626 L N 0.754 121.978 121.223 0.002 0.000 2.093 626 L HA -0.183 4.157 4.340 0.000 0.000 0.208 626 L C 1.853 178.725 176.870 0.003 0.000 1.085 626 L CA 0.916 55.758 54.840 0.002 0.000 0.755 626 L CB -0.518 41.542 42.059 0.002 0.000 0.904 626 L HN 0.189 nan 8.230 nan 0.000 0.435 627 N N 0.411 119.112 118.700 0.002 0.000 2.069 627 N HA -0.183 4.557 4.740 0.000 0.000 0.191 627 N C 1.603 177.114 175.510 0.003 0.000 1.031 627 N CA 1.355 54.407 53.050 0.003 0.000 0.852 627 N CB -0.555 37.934 38.487 0.002 0.000 1.018 627 N HN 0.327 nan 8.380 nan 0.000 0.423 628 N N 0.983 119.685 118.700 0.003 0.000 2.120 628 N HA -0.047 4.693 4.740 0.000 0.000 0.188 628 N C 1.949 177.461 175.510 0.003 0.000 1.024 628 N CA 0.546 53.598 53.050 0.003 0.000 0.852 628 N CB -0.362 38.126 38.487 0.002 0.000 1.003 628 N HN 0.318 nan 8.380 nan 0.000 0.424 629 I N 1.450 122.022 120.570 0.003 0.000 2.226 629 I HA -0.209 3.961 4.170 0.000 0.000 0.245 629 I C 2.132 178.252 176.117 0.005 0.000 1.100 629 I CA 1.144 62.447 61.300 0.004 0.000 1.374 629 I CB -0.132 37.870 38.000 0.003 0.000 1.057 629 I HN 0.161 nan 8.210 nan 0.000 0.413 630 E N 0.275 120.478 120.200 0.005 0.000 2.106 630 E HA -0.270 4.080 4.350 0.000 0.000 0.192 630 E C 1.996 178.600 176.600 0.007 0.000 0.984 630 E CA 1.218 57.621 56.400 0.006 0.000 0.806 630 E CB -0.043 29.660 29.700 0.005 0.000 0.750 630 E HN 0.383 nan 8.360 nan 0.000 0.458 631 E N 1.095 121.299 120.200 0.006 0.000 2.058 631 E HA -0.175 4.175 4.350 0.000 0.000 0.194 631 E C 1.942 178.546 176.600 0.007 0.000 0.997 631 E CA 2.027 58.430 56.400 0.006 0.000 0.801 631 E CB -0.293 29.410 29.700 0.005 0.000 0.746 631 E HN -0.046 nan 8.360 nan 0.000 0.450 632 S N -0.636 115.068 115.700 0.007 0.000 2.371 632 S HA -0.088 4.382 4.470 0.000 0.000 0.224 632 S C 1.990 176.596 174.600 0.009 0.000 1.029 632 S CA 1.340 59.544 58.200 0.007 0.000 0.978 632 S CB -0.507 62.695 63.200 0.005 0.000 0.833 632 S HN 0.432 nan 8.310 nan 0.000 0.466 633 T N 2.327 116.887 114.554 0.010 0.000 2.746 633 T HA -0.107 4.243 4.350 0.000 0.000 0.267 633 T C 1.362 176.074 174.700 0.020 0.000 1.039 633 T CA 1.456 63.564 62.100 0.014 0.000 1.142 633 T CB -0.510 68.366 68.868 0.013 0.000 0.866 633 T HN 0.299 nan 8.240 nan 0.000 0.444 634 D N 0.875 121.286 120.400 0.018 0.000 2.117 634 D HA -0.089 4.551 4.640 0.000 0.000 0.197 634 D C 1.996 178.311 176.300 0.025 0.000 0.987 634 D CA 0.954 54.967 54.000 0.021 0.000 0.829 634 D CB -0.491 40.317 40.800 0.014 0.000 0.961 634 D HN 0.272 nan 8.370 nan 0.000 0.460 635 D N 0.023 120.434 120.400 0.019 0.000 2.097 635 D HA -0.073 4.567 4.640 0.000 0.000 0.195 635 D C 2.201 178.516 176.300 0.024 0.000 0.989 635 D CA 0.514 54.525 54.000 0.019 0.000 0.827 635 D CB -0.204 40.603 40.800 0.012 0.000 0.966 635 D HN 0.132 nan 8.370 nan 0.000 0.456 636 L N 0.091 121.326 121.223 0.020 0.000 2.131 636 L HA -0.155 4.185 4.340 0.000 0.000 0.210 636 L C 2.100 178.989 176.870 0.032 0.000 1.092 636 L CA 1.339 56.189 54.840 0.016 0.000 0.759 636 L CB -0.350 41.713 42.059 0.006 0.000 0.903 636 L HN 0.089 nan 8.230 nan 0.000 0.435 637 D N 0.425 120.862 120.400 0.061 0.000 2.097 637 D HA -0.206 4.434 4.640 0.000 0.000 0.195 637 D C 2.136 178.553 176.300 0.195 0.000 0.989 637 D CA 1.445 55.530 54.000 0.142 0.000 0.827 637 D CB 0.021 40.895 40.800 0.123 0.000 0.966 637 D HN 0.239 nan 8.370 nan 0.000 0.456 638 I N 0.310 120.943 120.570 0.106 0.000 2.179 638 I HA -0.249 3.921 4.170 0.000 0.000 0.242 638 I C 2.178 178.346 176.117 0.085 0.000 1.088 638 I CA 0.894 62.246 61.300 0.087 0.000 1.357 638 I CB -0.374 37.653 38.000 0.044 0.000 1.051 638 I HN 0.115 nan 8.210 nan 0.000 0.409 639 N N 0.728 119.459 118.700 0.052 0.000 2.142 639 N HA -0.080 4.660 4.740 0.000 0.000 0.186 639 N C 2.013 177.532 175.510 0.015 0.000 1.023 639 N CA 1.202 54.270 53.050 0.030 0.000 0.852 639 N CB -0.260 38.235 38.487 0.015 0.000 0.998 639 N HN 0.306 nan 8.380 nan 0.000 0.424 640 L N 0.532 121.748 121.223 -0.011 0.000 2.046 640 L HA -0.162 4.178 4.340 0.000 0.000 0.208 640 L C 2.309 179.115 176.870 -0.108 0.000 1.077 640 L CA 1.060 55.850 54.840 -0.083 0.000 0.747 640 L CB -0.458 41.510 42.059 -0.152 0.000 0.896 640 L HN 0.299 nan 8.230 nan 0.000 0.432 641 H N -0.751 118.319 119.070 -0.000 0.000 2.389 641 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 641 H C 2.367 177.695 175.328 -0.000 0.000 1.081 641 H CA 1.244 57.292 56.048 -0.000 0.000 1.345 641 H CB 0.090 29.852 29.762 -0.000 0.000 1.393 641 H HN 0.288 nan 8.280 nan 0.000 0.520 642 M N 0.491 120.157 119.600 0.110 0.000 2.086 642 M HA -0.151 4.329 4.480 0.000 0.000 0.261 642 M C 1.842 178.162 176.300 0.034 0.000 1.067 642 M CA 1.011 56.346 55.300 0.060 0.000 1.116 642 M CB -0.788 31.837 32.600 0.041 0.000 1.348 642 M HN 0.188 nan 8.290 nan 0.000 0.407 643 N N 0.209 118.919 118.700 0.017 0.000 2.188 643 N HA -0.082 4.658 4.740 0.000 0.000 0.184 643 N C 1.709 177.218 175.510 -0.001 0.000 1.018 643 N CA 1.588 54.639 53.050 0.002 0.000 0.858 643 N CB -0.484 37.997 38.487 -0.009 0.000 0.989 643 N HN 0.348 nan 8.380 nan 0.000 0.426 644 T N 1.661 116.210 114.554 -0.008 0.000 2.746 644 T HA -0.058 4.292 4.350 0.000 0.000 0.267 644 T C 1.539 176.249 174.700 0.017 0.000 1.039 644 T CA 0.994 63.090 62.100 -0.007 0.000 1.142 644 T CB -0.182 68.669 68.868 -0.028 0.000 0.866 644 T HN 0.252 nan 8.240 nan 0.000 0.444 645 N N 1.047 119.768 118.700 0.036 0.000 2.166 645 N HA -0.006 4.734 4.740 0.000 0.000 0.186 645 N C 2.014 177.536 175.510 0.021 0.000 1.019 645 N CA 0.849 53.920 53.050 0.035 0.000 0.856 645 N CB -0.244 38.270 38.487 0.045 0.000 0.993 645 N HN 0.394 nan 8.380 nan 0.000 0.426 646 R N 0.501 121.011 120.500 0.017 0.000 2.081 646 R HA 0.028 4.368 4.340 0.000 0.000 0.235 646 R C 2.229 178.533 176.300 0.008 0.000 1.131 646 R CA 0.718 56.824 56.100 0.011 0.000 0.960 646 R CB -0.442 29.864 30.300 0.009 0.000 0.856 646 R HN 0.216 nan 8.270 nan 0.000 0.436 647 L N 0.181 121.407 121.223 0.006 0.000 2.083 647 L HA -0.140 4.200 4.340 0.000 0.000 0.209 647 L C 2.620 179.493 176.870 0.004 0.000 1.083 647 L CA 1.062 55.904 54.840 0.003 0.000 0.752 647 L CB -0.479 41.579 42.059 -0.001 0.000 0.899 647 L HN 0.240 nan 8.230 nan 0.000 0.433 648 A N 0.047 122.872 122.820 0.008 0.000 1.972 648 A HA -0.130 4.190 4.320 0.000 0.000 0.219 648 A C 2.244 179.832 177.584 0.007 0.000 1.169 648 A CA 1.624 53.666 52.037 0.009 0.000 0.635 648 A CB -1.005 18.003 19.000 0.013 0.000 0.810 648 A HN 0.453 nan 8.150 nan 0.000 0.446 649 G N -1.020 107.785 108.800 0.007 0.000 2.848 649 G HA2 0.291 4.251 3.960 0.000 0.000 0.208 649 G HA3 0.291 4.251 3.960 0.000 0.000 0.208 649 G C 0.653 175.555 174.900 0.004 0.000 1.152 649 G CA 0.071 45.174 45.100 0.006 0.000 0.789 649 G HN 0.454 nan 8.290 nan 0.000 0.531 650 I N 0.000 120.572 120.570 0.004 0.000 2.984 650 I HA 0.000 4.170 4.170 0.000 0.000 0.288 650 I CA 0.000 61.302 61.300 0.003 0.000 1.566 650 I CB 0.000 38.001 38.000 0.002 0.000 1.214 650 I HN 0.000 nan 8.210 nan 0.000 0.494