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 2qkt_1_B DATA FIRST_RESID 580 DATA SEQUENCE LEKFNVDLMK KAGKELGLSL SPNEIGcTIA DLIQGQYPEI DSKLQRGDII DATA SEQUENCE TKFNGDALEG LPFQVcYALF KGANGKVSME VTRPK 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 580 L HA 0.000 nan 4.340 nan 0.000 0.249 580 L C 0.000 176.911 176.870 0.069 0.000 1.165 580 L CA 0.000 54.868 54.840 0.047 0.000 0.813 580 L CB 0.000 42.078 42.059 0.032 0.000 0.961 581 E N 3.089 123.350 120.200 0.102 0.000 2.366 581 E HA 0.269 4.619 4.350 0.000 0.000 0.266 581 E C -0.780 175.957 176.600 0.229 0.000 1.015 581 E CA 0.013 56.509 56.400 0.159 0.000 0.906 581 E CB 0.633 30.429 29.700 0.161 0.000 0.979 581 E HN 0.386 nan 8.360 nan 0.000 0.443 582 K N 5.394 125.913 120.400 0.198 0.000 2.413 582 K HA 0.372 4.692 4.320 0.000 0.000 0.257 582 K C -0.947 175.768 176.600 0.192 0.000 0.946 582 K CA -0.615 55.733 56.287 0.100 0.000 0.823 582 K CB 0.951 33.466 32.500 0.026 0.000 1.109 582 K HN 0.411 nan 8.250 nan 0.000 0.427 583 F N -0.746 119.214 119.950 0.016 0.000 2.726 583 F HA 0.526 5.053 4.527 0.000 0.000 0.324 583 F C -1.045 174.768 175.800 0.023 0.000 1.140 583 F CA -1.303 56.708 58.000 0.017 0.000 0.964 583 F CB 1.238 40.247 39.000 0.015 0.000 1.399 583 F HN 0.284 nan 8.300 nan 0.000 0.491 584 N N -0.520 118.292 118.700 0.187 0.000 2.335 584 N HA 0.727 5.467 4.740 0.000 0.000 0.304 584 N C -1.971 173.649 175.510 0.183 0.000 1.135 584 N CA -1.026 52.074 53.050 0.085 0.000 0.817 584 N CB 2.784 41.316 38.487 0.076 0.000 1.294 584 N HN 0.449 nan 8.380 nan 0.000 0.497 585 V N 1.176 121.153 119.914 0.106 0.000 2.482 585 V HA 0.363 4.483 4.120 0.000 0.000 0.295 585 V C -1.166 174.971 176.094 0.072 0.000 1.026 585 V CA -0.671 61.698 62.300 0.116 0.000 0.856 585 V CB 1.535 33.423 31.823 0.108 0.000 1.001 585 V HN 0.686 nan 8.190 nan 0.000 0.424 586 D N 5.445 125.881 120.400 0.060 0.000 2.629 586 D HA 0.708 5.348 4.640 0.000 0.000 0.250 586 D C -1.010 175.305 176.300 0.024 0.000 1.126 586 D CA -0.234 53.791 54.000 0.042 0.000 0.852 586 D CB 2.999 43.824 40.800 0.043 0.000 1.335 586 D HN 0.446 nan 8.370 nan 0.000 0.518 587 L N -1.564 119.658 121.223 -0.002 0.000 2.479 587 L HA 0.621 4.961 4.340 0.000 0.000 0.255 587 L C -1.206 175.656 176.870 -0.012 0.000 1.026 587 L CA -0.988 53.846 54.840 -0.011 0.000 0.842 587 L CB 1.311 43.323 42.059 -0.079 0.000 1.444 587 L HN 0.069 nan 8.230 nan 0.000 0.409 588 M N 1.843 121.464 119.600 0.036 0.000 2.063 588 M HA 0.406 4.886 4.480 0.000 0.000 0.348 588 M C -0.216 176.131 176.300 0.079 0.000 1.180 588 M CA -0.087 55.243 55.300 0.051 0.000 1.059 588 M CB 0.710 33.352 32.600 0.071 0.000 1.544 588 M HN 0.755 nan 8.290 nan 0.000 0.447 589 K N 2.826 123.235 120.400 0.015 0.000 2.326 589 K HA 0.173 4.493 4.320 0.000 0.000 0.275 589 K C -0.392 176.294 176.600 0.144 0.000 1.018 589 K CA -0.238 56.070 56.287 0.035 0.000 0.962 589 K CB 0.820 33.292 32.500 -0.047 0.000 0.953 589 K HN 0.338 nan 8.250 nan 0.000 0.475 590 K N 2.502 123.053 120.400 0.253 0.000 2.206 590 K HA 0.215 4.535 4.320 0.000 0.000 0.264 590 K C 0.517 177.189 176.600 0.120 0.000 0.967 590 K CA -0.223 56.156 56.287 0.152 0.000 0.844 590 K CB 1.689 34.256 32.500 0.111 0.000 1.099 590 K HN 0.753 nan 8.250 nan 0.000 0.441 591 A N 2.755 125.620 122.820 0.075 0.000 1.958 591 A HA -0.180 4.140 4.320 0.000 0.000 0.221 591 A C 1.788 179.405 177.584 0.056 0.000 1.178 591 A CA 2.472 54.544 52.037 0.059 0.000 0.642 591 A CB -0.699 18.327 19.000 0.042 0.000 0.816 591 A HN 0.787 nan 8.150 nan 0.000 0.453 592 G N -1.616 107.212 108.800 0.046 0.000 2.880 592 G HA2 0.166 4.126 3.960 0.000 0.000 0.209 592 G HA3 0.166 4.126 3.960 0.000 0.000 0.209 592 G C 0.621 175.541 174.900 0.033 0.000 1.157 592 G CA -0.003 45.116 45.100 0.031 0.000 0.779 592 G HN 0.447 nan 8.290 nan 0.000 0.539 593 K N 1.984 122.424 120.400 0.066 0.000 2.449 593 K HA 0.185 4.505 4.320 0.000 0.000 0.257 593 K C -0.109 176.616 176.600 0.208 0.000 0.989 593 K CA -0.454 55.881 56.287 0.080 0.000 0.916 593 K CB 1.364 33.816 32.500 -0.081 0.000 1.136 593 K HN 0.355 nan 8.250 nan 0.000 0.439 594 E N 4.385 124.664 120.200 0.131 0.000 2.408 594 E HA -0.034 4.316 4.350 0.000 0.000 0.259 594 E C 0.527 177.216 176.600 0.148 0.000 1.110 594 E CA -0.068 56.394 56.400 0.103 0.000 0.929 594 E CB 0.777 30.516 29.700 0.065 0.000 0.971 594 E HN 0.485 nan 8.360 nan 0.000 0.438 595 L N 0.839 122.045 121.223 -0.028 0.000 2.291 595 L HA 0.018 4.358 4.340 0.000 0.000 0.214 595 L C 1.534 178.389 176.870 -0.024 0.000 1.120 595 L CA 0.855 55.605 54.840 -0.150 0.000 0.799 595 L CB -0.739 40.978 42.059 -0.569 0.000 0.925 595 L HN 0.962 nan 8.230 nan 0.000 0.446 596 G N 0.926 109.733 108.800 0.013 0.000 2.176 596 G HA2 -0.274 3.686 3.960 0.000 0.000 0.252 596 G HA3 -0.274 3.686 3.960 0.000 0.000 0.252 596 G C -0.028 174.894 174.900 0.038 0.000 1.024 596 G CA -0.030 45.093 45.100 0.038 0.000 0.755 596 G HN 0.247 nan 8.290 nan 0.000 0.507 597 L N 0.489 121.740 121.223 0.045 0.000 2.329 597 L HA 0.675 5.015 4.340 0.000 0.000 0.279 597 L C 0.112 177.058 176.870 0.127 0.000 1.014 597 L CA -0.782 54.112 54.840 0.090 0.000 0.814 597 L CB 2.205 44.340 42.059 0.126 0.000 1.257 597 L HN 0.091 nan 8.230 nan 0.000 0.424 598 S N 4.031 119.787 115.700 0.093 0.000 2.498 598 S HA 0.678 5.148 4.470 0.000 0.000 0.317 598 S C -0.337 174.294 174.600 0.052 0.000 1.090 598 S CA -0.596 57.655 58.200 0.085 0.000 1.089 598 S CB 1.094 64.341 63.200 0.078 0.000 0.997 598 S HN 0.335 nan 8.310 nan 0.000 0.470 599 L N 2.386 123.617 121.223 0.012 0.000 2.332 599 L HA 0.809 5.149 4.340 0.000 0.000 0.269 599 L C 0.191 176.971 176.870 -0.151 0.000 1.016 599 L CA -0.738 54.054 54.840 -0.081 0.000 0.809 599 L CB 1.747 43.700 42.059 -0.177 0.000 1.280 599 L HN 0.700 nan 8.230 nan 0.000 0.447 600 S N -0.433 115.151 115.700 -0.193 0.000 2.564 600 S HA 0.665 5.135 4.470 0.000 0.000 0.274 600 S C -2.982 171.473 174.600 -0.241 0.000 1.124 600 S CA -1.602 56.453 58.200 -0.242 0.000 0.869 600 S CB 1.941 65.111 63.200 -0.051 0.000 1.105 600 S HN 0.261 nan 8.310 nan 0.000 0.472 601 P HA 0.266 nan 4.420 nan 0.000 0.267 601 P C -0.773 176.484 177.300 -0.072 0.000 1.200 601 P CA -0.144 62.882 63.100 -0.123 0.000 0.772 601 P CB 0.348 32.030 31.700 -0.030 0.000 0.855 602 N N 1.247 119.914 118.700 -0.055 0.000 2.329 602 N HA 0.041 4.781 4.740 0.000 0.000 0.282 602 N C 0.585 176.080 175.510 -0.025 0.000 1.198 602 N CA -0.457 52.570 53.050 -0.038 0.000 0.790 602 N CB 1.577 40.038 38.487 -0.043 0.000 1.579 602 N HN 0.364 nan 8.380 nan 0.000 0.475 603 E N 1.407 121.596 120.200 -0.018 0.000 2.130 603 E HA -0.159 4.191 4.350 0.000 0.000 0.196 603 E C 1.314 177.906 176.600 -0.013 0.000 0.998 603 E CA 1.548 57.941 56.400 -0.011 0.000 0.806 603 E CB -0.023 29.671 29.700 -0.009 0.000 0.738 603 E HN 0.664 nan 8.360 nan 0.000 0.459 604 I N -4.163 116.395 120.570 -0.020 0.000 3.927 604 I HA 0.505 4.675 4.170 0.000 0.000 0.332 604 I C 0.636 176.734 176.117 -0.032 0.000 1.485 604 I CA 0.011 61.297 61.300 -0.022 0.000 1.131 604 I CB 1.047 39.035 38.000 -0.021 0.000 1.092 604 I HN 0.138 nan 8.210 nan 0.000 0.410 605 G N 0.830 109.606 108.800 -0.039 0.000 2.553 605 G HA2 0.123 4.083 3.960 0.000 0.000 0.106 605 G HA3 0.123 4.083 3.960 0.000 0.000 0.106 605 G C -1.534 173.319 174.900 -0.079 0.000 1.126 605 G CA -0.127 44.940 45.100 -0.055 0.000 1.075 605 G HN 0.170 nan 8.290 nan 0.000 0.472 606 c N 1.395 119.936 118.600 -0.099 0.000 2.346 606 c HA 0.754 5.325 4.570 0.000 0.000 0.326 606 c C 0.496 174.525 174.090 -0.102 0.000 1.224 606 c CA -0.372 55.877 56.329 -0.134 0.000 1.408 606 c CB 0.267 42.657 42.510 -0.200 0.000 2.089 606 c HN 0.738 nan 8.230 nan 0.000 0.456 607 T N 3.631 118.134 114.554 -0.086 0.000 2.897 607 T HA 0.346 4.696 4.350 0.000 0.000 0.294 607 T C 0.270 174.948 174.700 -0.037 0.000 1.004 607 T CA 0.036 62.106 62.100 -0.050 0.000 1.106 607 T CB 0.439 69.286 68.868 -0.035 0.000 0.949 607 T HN 0.470 nan 8.240 nan 0.000 0.520 608 I N 2.984 123.551 120.570 -0.005 0.000 2.278 608 I HA 0.201 4.371 4.170 0.000 0.000 0.296 608 I C 1.348 177.477 176.117 0.021 0.000 1.121 608 I CA -0.396 60.915 61.300 0.018 0.000 1.267 608 I CB 0.633 38.658 38.000 0.042 0.000 1.447 608 I HN 0.794 nan 8.210 nan 0.000 0.509 609 A N 4.818 127.649 122.820 0.019 0.000 2.016 609 A HA -0.009 4.311 4.320 0.000 0.000 0.217 609 A C 0.765 178.369 177.584 0.033 0.000 1.162 609 A CA 0.967 53.019 52.037 0.025 0.000 0.662 609 A CB 0.039 19.057 19.000 0.029 0.000 0.812 609 A HN 0.709 nan 8.150 nan 0.000 0.450 610 D N -1.603 118.821 120.400 0.040 0.000 2.655 610 D HA 0.485 5.125 4.640 0.000 0.000 0.229 610 D C -1.935 174.392 176.300 0.046 0.000 1.229 610 D CA -0.325 53.700 54.000 0.041 0.000 0.807 610 D CB 1.607 42.432 40.800 0.043 0.000 1.514 610 D HN 0.140 nan 8.370 nan 0.000 0.444 611 L N 3.194 124.441 121.223 0.041 0.000 2.464 611 L HA 0.454 4.794 4.340 0.000 0.000 0.266 611 L C -1.425 175.466 176.870 0.035 0.000 0.965 611 L CA -0.763 54.101 54.840 0.041 0.000 0.833 611 L CB 1.767 43.851 42.059 0.041 0.000 1.296 611 L HN 0.344 nan 8.230 nan 0.000 0.405 612 I N 4.390 124.981 120.570 0.036 0.000 2.291 612 I HA 0.197 4.367 4.170 0.000 0.000 0.290 612 I C 0.346 176.481 176.117 0.030 0.000 1.050 612 I CA 0.019 61.337 61.300 0.031 0.000 1.245 612 I CB 1.210 39.230 38.000 0.032 0.000 1.405 612 I HN 0.787 nan 8.210 nan 0.000 0.478 613 Q N 4.547 124.361 119.800 0.023 0.000 2.361 613 Q HA 0.273 4.614 4.340 0.000 0.000 0.276 613 Q C 1.032 177.039 176.000 0.011 0.000 1.022 613 Q CA 1.074 56.888 55.803 0.019 0.000 0.898 613 Q CB 0.683 29.429 28.738 0.013 0.000 1.246 613 Q HN 0.966 nan 8.270 nan 0.000 0.410 614 G N 2.247 111.052 108.800 0.007 0.000 2.176 614 G HA2 -0.213 3.747 3.960 0.000 0.000 0.232 614 G HA3 -0.213 3.747 3.960 0.000 0.000 0.232 614 G C 0.619 175.493 174.900 -0.043 0.000 0.986 614 G CA 0.316 45.407 45.100 -0.016 0.000 0.643 614 G HN 0.609 nan 8.290 nan 0.000 0.522 615 Q N -0.830 118.963 119.800 -0.011 0.000 2.036 615 Q HA 0.210 4.550 4.340 0.000 0.000 0.195 615 Q C 0.253 176.100 176.000 -0.256 0.000 0.971 615 Q CA 1.254 57.021 55.803 -0.061 0.000 0.826 615 Q CB 0.107 28.936 28.738 0.152 0.000 0.896 615 Q HN 0.623 nan 8.270 nan 0.000 0.449 616 Y N -1.322 118.960 120.300 -0.031 0.000 2.442 616 Y HA 0.257 4.807 4.550 -0.000 0.000 0.344 616 Y C -1.739 174.150 175.900 -0.018 0.000 0.976 616 Y CA -2.416 55.668 58.100 -0.027 0.000 1.040 616 Y CB 1.798 40.234 38.460 -0.040 0.000 1.228 616 Y HN -0.046 nan 8.280 nan 0.000 0.451 617 P HA -0.135 nan 4.420 nan 0.000 0.216 617 P C 0.680 178.024 177.300 0.073 0.000 1.150 617 P CA 1.588 64.726 63.100 0.063 0.000 0.837 617 P CB 0.478 32.201 31.700 0.038 0.000 0.786 618 E N -0.945 119.316 120.200 0.101 0.000 2.153 618 E HA -0.121 4.229 4.350 0.000 0.000 0.194 618 E C 1.904 178.547 176.600 0.072 0.000 0.988 618 E CA 0.920 57.367 56.400 0.077 0.000 0.811 618 E CB -0.707 29.036 29.700 0.072 0.000 0.746 618 E HN 0.295 nan 8.360 nan 0.000 0.466 619 I N 0.729 121.348 120.570 0.081 0.000 2.296 619 I HA -0.167 4.003 4.170 0.000 0.000 0.242 619 I C 1.354 177.507 176.117 0.059 0.000 1.087 619 I CA 0.789 62.128 61.300 0.065 0.000 1.393 619 I CB -0.095 37.937 38.000 0.053 0.000 1.093 619 I HN -0.000 nan 8.210 nan 0.000 0.421 620 D N 0.679 121.114 120.400 0.057 0.000 2.265 620 D HA -0.138 4.502 4.640 0.000 0.000 0.208 620 D C 2.163 178.474 176.300 0.019 0.000 0.977 620 D CA 1.655 55.676 54.000 0.035 0.000 0.871 620 D CB -0.062 40.755 40.800 0.028 0.000 0.925 620 D HN 0.362 nan 8.370 nan 0.000 0.485 621 S N -1.113 114.598 115.700 0.018 0.000 2.524 621 S HA 0.142 4.612 4.470 0.000 0.000 0.216 621 S C 1.499 176.078 174.600 -0.035 0.000 0.987 621 S CA -0.004 58.192 58.200 -0.006 0.000 0.909 621 S CB 0.512 63.710 63.200 -0.002 0.000 0.781 621 S HN 0.103 nan 8.310 nan 0.000 0.521 622 K N -0.091 120.299 120.400 -0.016 0.000 2.485 622 K HA 0.424 4.744 4.320 0.000 0.000 0.200 622 K C -0.138 176.458 176.600 -0.006 0.000 1.352 622 K CA -0.026 56.217 56.287 -0.073 0.000 0.953 622 K CB 0.270 32.777 32.500 0.011 0.000 1.387 622 K HN 0.208 nan 8.250 nan 0.000 0.512 623 L N 2.502 123.787 121.223 0.104 0.000 2.395 623 L HA 0.263 4.603 4.340 0.000 0.000 0.269 623 L C -0.355 176.570 176.870 0.091 0.000 1.133 623 L CA -0.150 54.783 54.840 0.155 0.000 0.812 623 L CB 1.056 43.200 42.059 0.141 0.000 1.125 623 L HN 0.150 nan 8.230 nan 0.000 0.452 624 Q N 1.957 121.821 119.800 0.106 0.000 2.416 624 Q HA 0.444 4.784 4.340 0.000 0.000 0.281 624 Q C -1.208 174.832 176.000 0.067 0.000 1.067 624 Q CA -1.114 54.729 55.803 0.067 0.000 0.809 624 Q CB 2.607 31.376 28.738 0.052 0.000 1.418 624 Q HN 0.474 nan 8.270 nan 0.000 0.411 625 R N 0.042 120.571 120.500 0.048 0.000 2.638 625 R HA 0.204 4.544 4.340 0.000 0.000 0.268 625 R C 0.973 177.298 176.300 0.041 0.000 1.006 625 R CA 1.596 57.720 56.100 0.041 0.000 1.088 625 R CB -0.047 30.272 30.300 0.032 0.000 0.950 625 R HN 1.019 nan 8.270 nan 0.000 0.419 626 G N 1.500 110.320 108.800 0.034 0.000 2.284 626 G HA2 -0.238 3.722 3.960 0.000 0.000 0.230 626 G HA3 -0.238 3.722 3.960 0.000 0.000 0.230 626 G C -0.189 174.732 174.900 0.035 0.000 1.021 626 G CA -0.005 45.113 45.100 0.029 0.000 0.619 626 G HN 0.625 nan 8.290 nan 0.000 0.510 627 D N 0.914 121.348 120.400 0.056 0.000 2.423 627 D HA 0.446 5.086 4.640 0.000 0.000 0.238 627 D C 0.800 177.108 176.300 0.012 0.000 1.142 627 D CA 0.499 54.537 54.000 0.063 0.000 0.884 627 D CB 0.872 41.749 40.800 0.129 0.000 1.199 627 D HN 0.429 nan 8.370 nan 0.000 0.438 628 I N 2.047 122.604 120.570 -0.022 0.000 2.406 628 I HA 0.277 4.447 4.170 0.000 0.000 0.290 628 I C 0.219 176.288 176.117 -0.080 0.000 0.999 628 I CA -0.782 60.491 61.300 -0.046 0.000 1.124 628 I CB 1.431 39.407 38.000 -0.041 0.000 1.289 628 I HN 0.057 nan 8.210 nan 0.000 0.441 629 I N 5.370 125.895 120.570 -0.074 0.000 2.352 629 I HA 0.100 4.270 4.170 0.000 0.000 0.290 629 I C 1.327 177.402 176.117 -0.069 0.000 1.036 629 I CA 0.038 61.292 61.300 -0.077 0.000 1.336 629 I CB 1.298 39.259 38.000 -0.065 0.000 1.407 629 I HN 0.722 nan 8.210 nan 0.000 0.497 630 T N 1.841 116.357 114.554 -0.064 0.000 3.015 630 T HA 0.138 4.488 4.350 0.000 0.000 0.250 630 T C 0.384 175.072 174.700 -0.020 0.000 1.057 630 T CA -0.045 62.028 62.100 -0.046 0.000 1.066 630 T CB 0.177 69.014 68.868 -0.052 0.000 0.959 630 T HN 0.630 nan 8.240 nan 0.000 0.488 631 K N -0.191 120.213 120.400 0.006 0.000 2.546 631 K HA 0.572 4.892 4.320 0.000 0.000 0.264 631 K C -2.358 174.330 176.600 0.146 0.000 0.937 631 K CA -1.105 55.209 56.287 0.045 0.000 0.833 631 K CB 1.954 34.462 32.500 0.013 0.000 1.378 631 K HN 0.006 nan 8.250 nan 0.000 0.432 632 F N 3.722 123.652 119.950 -0.033 0.000 2.562 632 F HA 0.420 4.947 4.527 -0.000 0.000 0.319 632 F C -0.910 174.891 175.800 0.001 0.000 1.154 632 F CA -0.675 57.325 58.000 -0.001 0.000 0.931 632 F CB 1.258 40.254 39.000 -0.006 0.000 1.198 632 F HN 0.841 nan 8.300 nan 0.000 0.444 633 N N 4.319 122.761 118.700 -0.429 0.000 2.705 633 N HA -0.156 4.584 4.740 0.000 0.000 0.255 633 N C 0.983 176.331 175.510 -0.270 0.000 1.008 633 N CA 1.753 54.516 53.050 -0.478 0.000 0.742 633 N CB -1.068 36.892 38.487 -0.879 0.000 0.906 633 N HN 1.462 nan 8.380 nan 0.000 0.541 634 G N -1.543 107.171 108.800 -0.143 0.000 2.253 634 G HA2 -0.289 3.671 3.960 0.000 0.000 0.251 634 G HA3 -0.289 3.671 3.960 0.000 0.000 0.251 634 G C -0.454 174.405 174.900 -0.070 0.000 0.998 634 G CA 0.345 45.390 45.100 -0.092 0.000 0.621 634 G HN 0.507 nan 8.290 nan 0.000 0.524 635 D N 1.592 121.949 120.400 -0.073 0.000 2.274 635 D HA 0.588 5.228 4.640 0.000 0.000 0.239 635 D C 0.624 176.918 176.300 -0.009 0.000 1.104 635 D CA 0.606 54.584 54.000 -0.037 0.000 0.840 635 D CB 1.437 42.218 40.800 -0.032 0.000 1.100 635 D HN 0.643 nan 8.370 nan 0.000 0.477 636 A N 2.679 125.490 122.820 -0.014 0.000 2.450 636 A HA 0.205 4.525 4.320 0.000 0.000 0.255 636 A C 1.190 178.767 177.584 -0.011 0.000 1.096 636 A CA -0.216 51.815 52.037 -0.011 0.000 0.778 636 A CB 0.206 19.197 19.000 -0.014 0.000 1.031 636 A HN 0.693 nan 8.150 nan 0.000 0.494 637 L N 1.368 122.584 121.223 -0.013 0.000 2.529 637 L HA 0.134 4.474 4.340 0.000 0.000 0.223 637 L C 1.192 178.046 176.870 -0.026 0.000 1.113 637 L CA 0.187 55.013 54.840 -0.024 0.000 0.861 637 L CB -0.208 41.829 42.059 -0.037 0.000 1.012 637 L HN 0.826 nan 8.230 nan 0.000 0.461 638 E N 0.801 120.988 120.200 -0.021 0.000 2.376 638 E HA 0.196 4.546 4.350 0.000 0.000 0.266 638 E C 1.000 177.594 176.600 -0.011 0.000 1.009 638 E CA 0.724 57.114 56.400 -0.017 0.000 0.902 638 E CB 0.521 30.212 29.700 -0.016 0.000 0.972 638 E HN 0.288 nan 8.360 nan 0.000 0.439 639 G N 3.756 112.553 108.800 -0.005 0.000 2.176 639 G HA2 -0.264 3.696 3.960 0.000 0.000 0.253 639 G HA3 -0.264 3.696 3.960 0.000 0.000 0.253 639 G C 0.190 175.090 174.900 0.001 0.000 0.979 639 G CA 0.263 45.364 45.100 0.001 0.000 0.641 639 G HN 0.451 nan 8.290 nan 0.000 0.530 640 L N 0.550 121.768 121.223 -0.007 0.000 2.439 640 L HA 0.470 4.810 4.340 0.000 0.000 0.259 640 L C -1.498 175.364 176.870 -0.012 0.000 1.129 640 L CA -2.116 52.714 54.840 -0.017 0.000 0.803 640 L CB 0.278 42.318 42.059 -0.032 0.000 1.161 640 L HN -0.112 nan 8.230 nan 0.000 0.462 641 P HA -0.065 nan 4.420 nan 0.000 0.265 641 P C 0.367 177.602 177.300 -0.107 0.000 1.193 641 P CA -0.127 62.923 63.100 -0.083 0.000 0.765 641 P CB 0.280 31.884 31.700 -0.159 0.000 0.823 642 F N 1.974 121.929 119.950 0.009 0.000 2.236 642 F HA -0.251 4.276 4.527 0.000 0.000 0.302 642 F C 1.544 177.365 175.800 0.035 0.000 1.073 642 F CA 1.221 59.222 58.000 0.001 0.000 1.336 642 F CB -1.387 37.641 39.000 0.047 0.000 1.040 642 F HN 0.220 nan 8.300 nan 0.000 0.507 643 Q N 1.259 120.653 119.800 -0.675 0.000 2.234 643 Q HA -0.105 4.235 4.340 0.000 0.000 0.206 643 Q C 2.323 178.280 176.000 -0.071 0.000 0.980 643 Q CA 1.676 57.318 55.803 -0.269 0.000 0.869 643 Q CB -0.851 27.655 28.738 -0.386 0.000 0.912 643 Q HN 0.473 nan 8.270 nan 0.000 0.436 644 V N -0.106 119.733 119.914 -0.126 0.000 2.324 644 V HA -0.377 3.743 4.120 0.000 0.000 0.250 644 V C 2.158 178.169 176.094 -0.138 0.000 1.060 644 V CA 1.813 64.052 62.300 -0.102 0.000 1.042 644 V CB -0.697 31.071 31.823 -0.092 0.000 0.650 644 V HN 0.551 nan 8.190 nan 0.000 0.450 645 c N -1.092 117.390 118.600 -0.196 0.000 2.422 645 c HA -0.162 4.408 4.570 0.000 0.000 0.279 645 c C 2.436 176.337 174.090 -0.316 0.000 1.305 645 c CA 0.579 56.718 56.329 -0.317 0.000 1.757 645 c CB -1.311 40.956 42.510 -0.405 0.000 1.962 645 c HN 0.638 nan 8.230 nan 0.000 0.499 646 Y N 0.220 120.491 120.300 -0.049 0.000 2.583 646 Y HA 0.191 4.741 4.550 0.000 0.000 0.293 646 Y C 2.045 177.913 175.900 -0.052 0.000 1.157 646 Y CA 0.660 58.743 58.100 -0.028 0.000 1.315 646 Y CB -0.066 38.409 38.460 0.024 0.000 1.021 646 Y HN 0.294 nan 8.280 nan 0.000 0.536 647 A N -1.188 121.645 122.820 0.023 0.000 2.635 647 A HA 0.195 4.515 4.320 0.000 0.000 0.279 647 A C 1.264 178.796 177.584 -0.087 0.000 1.122 647 A CA -0.231 51.804 52.037 -0.003 0.000 0.965 647 A CB -0.461 18.549 19.000 0.017 0.000 1.221 647 A HN 0.320 nan 8.150 nan 0.000 0.566 648 L N -0.518 120.553 121.223 -0.253 0.000 2.051 648 L HA -0.107 4.233 4.340 0.000 0.000 0.214 648 L C 1.454 178.049 176.870 -0.459 0.000 1.076 648 L CA 2.410 56.969 54.840 -0.468 0.000 0.758 648 L CB -0.567 40.938 42.059 -0.922 0.000 0.890 648 L HN 0.513 nan 8.230 nan 0.000 0.433 649 F N -1.092 118.778 119.950 -0.134 0.000 2.664 649 F HA 0.190 4.717 4.527 -0.000 0.000 0.303 649 F C 0.873 176.668 175.800 -0.008 0.000 1.092 649 F CA -0.634 57.290 58.000 -0.126 0.000 1.305 649 F CB -0.029 38.856 39.000 -0.192 0.000 1.054 649 F HN -0.178 nan 8.300 nan 0.000 0.565 650 K N 0.804 121.289 120.400 0.142 0.000 2.379 650 K HA 0.322 4.642 4.320 0.000 0.000 0.284 650 K C 1.064 177.737 176.600 0.122 0.000 1.044 650 K CA 0.644 56.999 56.287 0.114 0.000 0.974 650 K CB 0.777 33.320 32.500 0.073 0.000 0.962 650 K HN 0.331 nan 8.250 nan 0.000 0.474 651 G N 1.666 110.532 108.800 0.110 0.000 2.176 651 G HA2 -0.315 3.645 3.960 0.000 0.000 0.253 651 G HA3 -0.315 3.645 3.960 0.000 0.000 0.253 651 G C 0.283 175.261 174.900 0.129 0.000 0.979 651 G CA 0.014 45.174 45.100 0.100 0.000 0.641 651 G HN 0.839 nan 8.290 nan 0.000 0.530 652 A N 0.106 123.035 122.820 0.180 0.000 2.540 652 A HA 0.546 4.866 4.320 0.000 0.000 0.239 652 A C 0.489 178.147 177.584 0.125 0.000 1.061 652 A CA 1.261 53.430 52.037 0.221 0.000 0.758 652 A CB -0.095 19.058 19.000 0.255 0.000 0.991 652 A HN 2.099 nan 8.150 nan 0.000 0.502 653 N N 0.284 119.049 118.700 0.109 0.000 2.636 653 N HA 0.587 5.327 4.740 0.000 0.000 0.261 653 N C 0.278 175.819 175.510 0.051 0.000 1.195 653 N CA -0.060 53.030 53.050 0.066 0.000 0.902 653 N CB 0.735 39.255 38.487 0.055 0.000 1.627 653 N HN 1.627 nan 8.380 nan 0.000 0.491 654 G N 1.324 110.148 108.800 0.041 0.000 2.596 654 G HA2 -0.399 3.561 3.960 0.000 0.000 0.304 654 G HA3 -0.399 3.561 3.960 0.000 0.000 0.304 654 G C -0.360 174.556 174.900 0.026 0.000 1.189 654 G CA 0.616 45.734 45.100 0.030 0.000 0.986 654 G HN 0.978 nan 8.290 nan 0.000 0.548 655 K N 0.246 120.655 120.400 0.015 0.000 2.447 655 K HA 0.420 4.740 4.320 0.000 0.000 0.281 655 K C -0.668 175.953 176.600 0.035 0.000 1.031 655 K CA -0.029 56.264 56.287 0.010 0.000 1.019 655 K CB 0.385 32.877 32.500 -0.014 0.000 0.918 655 K HN 0.464 nan 8.250 nan 0.000 0.476 656 V N 3.870 123.821 119.914 0.060 0.000 2.419 656 V HA 0.181 4.301 4.120 0.000 0.000 0.287 656 V C -0.885 175.302 176.094 0.156 0.000 1.017 656 V CA -0.625 61.787 62.300 0.188 0.000 0.844 656 V CB 1.449 33.312 31.823 0.067 0.000 1.011 656 V HN 0.816 nan 8.190 nan 0.000 0.429 657 S N 6.841 122.658 115.700 0.196 0.000 2.605 657 S HA 0.809 5.279 4.470 0.000 0.000 0.308 657 S C -0.754 173.991 174.600 0.241 0.000 1.113 657 S CA -0.533 57.749 58.200 0.137 0.000 1.049 657 S CB 0.885 64.108 63.200 0.038 0.000 1.001 657 S HN 0.635 nan 8.310 nan 0.000 0.480 658 M N 3.436 123.145 119.600 0.182 0.000 2.535 658 M HA 0.489 4.969 4.480 0.000 0.000 0.314 658 M C -0.707 175.611 176.300 0.030 0.000 1.153 658 M CA -0.515 54.880 55.300 0.159 0.000 0.924 658 M CB 2.340 35.014 32.600 0.123 0.000 1.710 658 M HN 0.564 nan 8.290 nan 0.000 0.451 659 E N 1.667 121.860 120.200 -0.012 0.000 2.158 659 E HA 0.621 4.971 4.350 0.000 0.000 0.271 659 E C -1.453 175.032 176.600 -0.192 0.000 0.911 659 E CA -0.634 55.708 56.400 -0.097 0.000 0.767 659 E CB 2.470 32.137 29.700 -0.055 0.000 1.120 659 E HN 0.336 nan 8.360 nan 0.000 0.405 660 V N 2.030 121.699 119.914 -0.408 0.000 2.914 660 V HA 0.509 4.629 4.120 0.000 0.000 0.314 660 V C -0.236 175.549 176.094 -0.514 0.000 1.084 660 V CA -0.747 61.236 62.300 -0.529 0.000 0.963 660 V CB 2.420 33.725 31.823 -0.862 0.000 1.025 660 V HN 0.663 nan 8.190 nan 0.000 0.432 661 T N 2.910 117.303 114.554 -0.269 0.000 2.861 661 T HA 0.539 4.889 4.350 0.000 0.000 0.287 661 T C -0.636 174.061 174.700 -0.004 0.000 1.003 661 T CA -0.566 61.470 62.100 -0.106 0.000 0.977 661 T CB 1.638 70.473 68.868 -0.056 0.000 0.996 661 T HN 0.691 nan 8.240 nan 0.000 0.448 662 R N 3.377 123.936 120.500 0.099 0.000 2.360 662 R HA 0.486 4.826 4.340 0.000 0.000 0.318 662 R C -2.617 173.728 176.300 0.076 0.000 0.950 662 R CA -1.713 54.463 56.100 0.126 0.000 0.837 662 R CB 0.770 31.203 30.300 0.222 0.000 1.165 662 R HN 0.356 nan 8.270 nan 0.000 0.458 663 P HA -0.008 nan 4.420 nan 0.000 0.285 663 P C -0.987 176.333 177.300 0.033 0.000 1.282 663 P CA -0.315 62.804 63.100 0.033 0.000 0.778 663 P CB 0.483 32.196 31.700 0.022 0.000 1.222 664 K N 0.000 120.414 120.400 0.024 0.000 2.780 664 K HA 0.000 4.320 4.320 0.000 0.000 0.191 664 K CA 0.000 56.299 56.287 0.021 0.000 0.838 664 K CB 0.000 32.509 32.500 0.016 0.000 1.064 664 K HN 0.000 nan 8.250 nan 0.000 0.543