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 1q3p_1_B DATA FIRST_RESID 582 DATA SEQUENCE GSDYIIKEKT VLLQKKDSEG FGFVLRGAXX XXXIEEFTPT PAFPALQYLE DATA SEQUENCE SVDEGGVAWR AGLRMGDFLI EVNGQNVVKV GHRQVVNMIR QGGNTLMVKV DATA SEQUENCE VMVTRHPD 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 582 G HA2 0.000 nan 3.960 nan 0.000 0.244 582 G HA3 0.000 4.017 3.960 0.094 0.000 0.244 582 G C 0.000 174.862 174.900 -0.064 0.000 0.946 582 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 583 S N 0.111 115.744 115.700 -0.111 0.000 2.546 583 S HA 0.669 5.196 4.470 0.094 0.000 0.274 583 S C -2.009 172.384 174.600 -0.345 0.000 1.121 583 S CA -0.691 57.338 58.200 -0.286 0.000 0.887 583 S CB 2.135 65.022 63.200 -0.522 0.000 1.094 583 S HN 0.503 nan 8.310 nan 0.000 0.474 584 D N 1.546 121.732 120.400 -0.357 0.000 2.308 584 D HA 0.396 5.093 4.640 0.094 0.000 0.242 584 D C -1.292 174.769 176.300 -0.398 0.000 1.059 584 D CA -0.032 53.826 54.000 -0.237 0.000 0.830 584 D CB 1.027 41.781 40.800 -0.076 0.000 1.161 584 D HN 0.402 nan 8.370 nan 0.000 0.494 585 Y N 1.559 121.807 120.300 -0.087 0.000 2.335 585 Y HA 0.331 4.936 4.550 0.092 0.000 0.338 585 Y C 0.399 176.219 175.900 -0.133 0.000 0.977 585 Y CA -0.997 57.023 58.100 -0.133 0.000 1.114 585 Y CB 1.479 39.857 38.460 -0.138 0.000 1.182 585 Y HN 0.153 nan 8.280 nan 0.000 0.463 586 I N 5.672 126.218 120.570 -0.041 0.000 2.304 586 I HA 0.209 4.436 4.170 0.094 0.000 0.291 586 I C -0.449 175.650 176.117 -0.028 0.000 1.018 586 I CA -0.614 60.649 61.300 -0.061 0.000 1.260 586 I CB 0.536 38.455 38.000 -0.135 0.000 1.390 586 I HN 0.465 nan 8.210 nan 0.000 0.475 587 I N 6.803 127.360 120.570 -0.022 0.000 2.378 587 I HA 0.421 4.648 4.170 0.094 0.000 0.291 587 I C 0.139 176.241 176.117 -0.026 0.000 0.992 587 I CA -0.712 60.570 61.300 -0.030 0.000 1.154 587 I CB 1.405 39.377 38.000 -0.048 0.000 1.315 587 I HN 0.430 nan 8.210 nan 0.000 0.448 588 K N 4.534 124.921 120.400 -0.021 0.000 2.427 588 K HA 0.557 4.934 4.320 0.094 0.000 0.252 588 K C -0.835 175.756 176.600 -0.015 0.000 0.931 588 K CA -0.712 55.563 56.287 -0.020 0.000 0.793 588 K CB 3.093 35.581 32.500 -0.021 0.000 1.211 588 K HN 0.539 nan 8.250 nan 0.000 0.426 589 E N 2.531 122.720 120.200 -0.018 0.000 2.277 589 E HA 0.440 4.847 4.350 0.094 0.000 0.266 589 E C -1.608 174.979 176.600 -0.021 0.000 0.901 589 E CA -0.741 55.650 56.400 -0.016 0.000 0.782 589 E CB 1.578 31.269 29.700 -0.016 0.000 1.228 589 E HN 0.587 nan 8.360 nan 0.000 0.424 590 K N 0.156 120.542 120.400 -0.023 0.000 2.685 590 K HA 0.407 4.784 4.320 0.094 0.000 0.290 590 K C -1.660 174.919 176.600 -0.035 0.000 1.018 590 K CA -0.919 55.350 56.287 -0.030 0.000 0.860 590 K CB 1.518 33.995 32.500 -0.038 0.000 1.498 590 K HN 0.322 nan 8.250 nan 0.000 0.390 591 T N 1.142 115.674 114.554 -0.036 0.000 2.841 591 T HA 0.579 4.985 4.350 0.094 0.000 0.283 591 T C -1.037 173.635 174.700 -0.047 0.000 1.000 591 T CA -0.710 61.366 62.100 -0.041 0.000 0.977 591 T CB 1.560 70.409 68.868 -0.031 0.000 0.979 591 T HN 0.385 nan 8.240 nan 0.000 0.446 592 V N 3.323 123.201 119.914 -0.061 0.000 2.735 592 V HA 0.578 4.755 4.120 0.094 0.000 0.310 592 V C -0.848 175.212 176.094 -0.057 0.000 1.061 592 V CA -1.021 61.242 62.300 -0.061 0.000 0.913 592 V CB 1.995 33.768 31.823 -0.083 0.000 1.005 592 V HN 0.701 nan 8.190 nan 0.000 0.428 593 L N 5.348 126.552 121.223 -0.032 0.000 2.280 593 L HA 0.620 5.016 4.340 0.094 0.000 0.287 593 L C -0.754 176.121 176.870 0.009 0.000 1.023 593 L CA 0.195 55.026 54.840 -0.016 0.000 0.819 593 L CB 0.767 42.828 42.059 0.003 0.000 1.212 593 L HN 0.560 nan 8.230 nan 0.000 0.420 594 L N 5.080 126.302 121.223 -0.002 0.000 2.325 594 L HA 0.613 5.010 4.340 0.094 0.000 0.278 594 L C -0.325 176.684 176.870 0.231 0.000 1.023 594 L CA -0.439 54.453 54.840 0.086 0.000 0.811 594 L CB 1.633 43.652 42.059 -0.065 0.000 1.249 594 L HN 0.608 nan 8.230 nan 0.000 0.431 595 Q N 3.639 123.611 119.800 0.288 0.000 2.275 595 Q HA 0.344 4.741 4.340 0.094 0.000 0.258 595 Q C -1.536 174.578 176.000 0.190 0.000 0.960 595 Q CA -0.713 55.244 55.803 0.256 0.000 0.801 595 Q CB 2.468 31.289 28.738 0.137 0.000 1.302 595 Q HN 0.667 nan 8.270 nan 0.000 0.433 596 K N 1.544 122.005 120.400 0.100 0.000 2.313 596 K HA 0.606 4.983 4.320 0.094 0.000 0.235 596 K C -0.819 175.738 176.600 -0.073 0.000 1.035 596 K CA -1.029 55.230 56.287 -0.045 0.000 0.868 596 K CB 1.879 34.215 32.500 -0.273 0.000 1.232 596 K HN 0.188 nan 8.250 nan 0.000 0.459 597 K N 0.569 120.924 120.400 -0.076 0.000 2.185 597 K HA 0.011 4.388 4.320 0.094 0.000 0.271 597 K C 0.041 176.581 176.600 -0.101 0.000 1.013 597 K CA -0.241 56.008 56.287 -0.063 0.000 0.943 597 K CB 0.850 33.323 32.500 -0.045 0.000 0.998 597 K HN 0.651 nan 8.250 nan 0.000 0.468 598 D N 0.566 120.919 120.400 -0.079 0.000 2.265 598 D HA -0.132 4.565 4.640 0.094 0.000 0.208 598 D C 0.975 177.219 176.300 -0.094 0.000 0.977 598 D CA 1.239 55.186 54.000 -0.089 0.000 0.871 598 D CB 0.204 40.969 40.800 -0.058 0.000 0.925 598 D HN 0.496 nan 8.370 nan 0.000 0.485 599 S N -1.034 114.618 115.700 -0.080 0.000 2.622 599 S HA 0.113 4.640 4.470 0.094 0.000 0.236 599 S C 0.186 174.735 174.600 -0.084 0.000 0.956 599 S CA -0.618 57.538 58.200 -0.072 0.000 0.971 599 S CB -0.266 62.904 63.200 -0.050 0.000 0.782 599 S HN 0.423 nan 8.310 nan 0.000 0.468 600 E N -0.629 119.499 120.200 -0.120 0.000 2.449 600 E HA 0.682 5.088 4.350 0.094 0.000 0.278 600 E C -0.282 176.194 176.600 -0.207 0.000 0.992 600 E CA -1.408 54.916 56.400 -0.128 0.000 0.807 600 E CB 0.760 30.403 29.700 -0.095 0.000 1.350 600 E HN 0.114 nan 8.360 nan 0.000 0.462 601 G N -0.141 108.549 108.800 -0.182 0.000 2.488 601 G HA2 0.362 4.378 3.960 0.094 0.000 0.318 601 G HA3 0.362 4.378 3.960 0.094 0.000 0.318 601 G C -0.356 174.406 174.900 -0.231 0.000 1.188 601 G CA -0.915 44.036 45.100 -0.248 0.000 0.944 601 G HN 0.521 nan 8.290 nan 0.000 0.495 602 F N 0.155 120.008 119.950 -0.163 0.000 2.407 602 F HA 0.163 4.743 4.527 0.089 0.000 0.299 602 F C 2.171 177.974 175.800 0.004 0.000 1.097 602 F CA 1.144 59.096 58.000 -0.080 0.000 1.422 602 F CB 0.445 39.361 39.000 -0.140 0.000 1.067 602 F HN 0.690 nan 8.300 nan 0.000 0.539 603 G N 0.674 109.509 108.800 0.058 0.000 2.207 603 G HA2 -0.244 3.773 3.960 0.094 0.000 0.216 603 G HA3 -0.244 3.773 3.960 0.094 0.000 0.216 603 G C -0.362 174.684 174.900 0.242 0.000 1.053 603 G CA -0.062 45.114 45.100 0.128 0.000 0.764 603 G HN 0.413 nan 8.290 nan 0.000 0.495 604 F N -2.355 117.673 119.950 0.131 0.000 2.668 604 F HA 0.798 5.376 4.527 0.086 0.000 0.309 604 F C -0.799 175.043 175.800 0.070 0.000 1.117 604 F CA -2.053 56.007 58.000 0.099 0.000 0.951 604 F CB 1.277 40.331 39.000 0.090 0.000 1.323 604 F HN 0.169 nan 8.300 nan 0.000 0.451 605 V N 3.867 123.995 119.914 0.356 0.000 2.384 605 V HA 0.354 4.531 4.120 0.094 0.000 0.287 605 V C -0.457 175.799 176.094 0.271 0.000 1.020 605 V CA -0.725 61.704 62.300 0.215 0.000 0.850 605 V CB 1.439 33.329 31.823 0.112 0.000 0.987 605 V HN 0.789 nan 8.190 nan 0.000 0.436 606 L N 6.347 127.729 121.223 0.266 0.000 2.312 606 L HA 0.632 5.029 4.340 0.094 0.000 0.281 606 L C -0.087 176.840 176.870 0.094 0.000 1.070 606 L CA -0.035 54.917 54.840 0.187 0.000 0.805 606 L CB 1.267 43.459 42.059 0.222 0.000 1.174 606 L HN 0.771 nan 8.230 nan 0.000 0.434 607 R N 2.810 123.177 120.500 -0.223 0.000 2.725 607 R HA 0.735 5.132 4.340 0.094 0.000 0.277 607 R C -0.935 174.983 176.300 -0.637 0.000 0.987 607 R CA -0.203 55.618 56.100 -0.465 0.000 0.901 607 R CB 2.190 32.125 30.300 -0.608 0.000 1.207 607 R HN 0.881 nan 8.270 nan 0.000 0.463 608 G N 0.947 109.503 108.800 -0.407 0.000 2.321 608 G HA2 0.402 4.419 3.960 0.094 0.000 0.298 608 G HA3 0.402 4.419 3.960 0.094 0.000 0.298 608 G C -1.371 173.449 174.900 -0.135 0.000 1.385 608 G CA -0.382 44.610 45.100 -0.181 0.000 0.856 608 G HN 0.772 nan 8.290 nan 0.000 0.584 616 E N 3.793 124.019 120.200 0.042 0.000 4.379 616 E HA 0.295 4.701 4.350 0.094 0.000 0.159 616 E C -1.347 175.293 176.600 0.065 0.000 1.246 616 E CA -0.664 55.763 56.400 0.046 0.000 0.723 616 E CB 0.660 30.384 29.700 0.040 0.000 2.553 616 E HN 0.465 nan 8.360 nan 0.000 0.543 617 E N 0.515 120.762 120.200 0.078 0.000 2.224 617 E HA 0.462 4.868 4.350 0.094 0.000 0.265 617 E C -1.976 174.716 176.600 0.154 0.000 0.878 617 E CA -0.561 55.896 56.400 0.094 0.000 0.759 617 E CB 1.201 30.929 29.700 0.048 0.000 1.164 617 E HN 0.251 nan 8.360 nan 0.000 0.414 618 F N 2.950 122.905 119.950 0.008 0.000 2.556 618 F HA 0.702 5.285 4.527 0.094 0.000 0.314 618 F C -1.277 174.528 175.800 0.008 0.000 1.106 618 F CA -0.434 57.572 58.000 0.010 0.000 0.911 618 F CB 2.249 41.261 39.000 0.020 0.000 1.190 618 F HN 0.318 nan 8.300 nan 0.000 0.448 619 T N 6.321 120.284 114.554 -0.985 0.000 3.011 619 T HA 0.503 4.909 4.350 0.094 0.000 0.303 619 T C -3.035 171.049 174.700 -1.027 0.000 0.997 619 T CA -1.825 59.803 62.100 -0.787 0.000 1.007 619 T CB 1.279 69.945 68.868 -0.337 0.000 1.017 619 T HN 0.404 nan 8.240 nan 0.000 0.443 620 P HA 0.151 nan 4.420 nan 0.000 0.258 620 P C -0.094 177.034 177.300 -0.287 0.000 1.172 620 P CA 0.258 63.100 63.100 -0.429 0.000 0.762 620 P CB 0.300 31.899 31.700 -0.168 0.000 0.764 621 T N 1.199 115.620 114.554 -0.221 0.000 2.938 621 T HA 0.469 4.875 4.350 0.094 0.000 0.285 621 T C -2.035 172.497 174.700 -0.279 0.000 1.028 621 T CA -2.183 59.800 62.100 -0.195 0.000 1.005 621 T CB 1.202 70.001 68.868 -0.114 0.000 1.157 621 T HN -0.014 nan 8.240 nan 0.000 0.550 622 P HA 0.060 nan 4.420 nan 0.000 0.216 622 P C 1.594 178.422 177.300 -0.786 0.000 1.153 622 P CA 1.304 64.110 63.100 -0.491 0.000 0.848 622 P CB -0.266 31.156 31.700 -0.464 0.000 0.787 623 A N -1.666 120.565 122.820 -0.981 0.000 1.968 623 A HA -0.019 4.357 4.320 0.094 0.000 0.217 623 A C 0.717 177.552 177.584 -1.248 0.000 1.169 623 A CA 1.023 52.319 52.037 -1.235 0.000 0.638 623 A CB -0.968 17.320 19.000 -1.187 0.000 0.812 623 A HN 0.167 nan 8.150 nan 0.000 0.446 624 F N -0.451 119.254 119.950 -0.408 0.000 2.564 624 F HA 0.326 4.908 4.527 0.093 0.000 0.368 624 F C -1.857 173.720 175.800 -0.371 0.000 1.127 624 F CA -1.790 55.952 58.000 -0.429 0.000 1.170 624 F CB 1.811 40.807 39.000 -0.007 0.000 1.397 624 F HN 0.048 nan 8.300 nan 0.000 0.493 625 P HA 0.123 nan 4.420 nan 0.000 0.241 625 P C 0.050 177.407 177.300 0.095 0.000 1.191 625 P CA 0.653 63.610 63.100 -0.239 0.000 0.771 625 P CB 0.813 32.301 31.700 -0.353 0.000 0.929 626 A N -1.010 121.927 122.820 0.195 0.000 2.599 626 A HA 0.403 4.780 4.320 0.094 0.000 0.290 626 A C 0.146 177.774 177.584 0.072 0.000 1.101 626 A CA -0.436 51.751 52.037 0.251 0.000 0.674 626 A CB 0.052 19.203 19.000 0.251 0.000 1.277 626 A HN -0.146 nan 8.150 nan 0.000 0.419 627 L N -0.103 120.942 121.223 -0.295 0.000 2.131 627 L HA 0.103 4.499 4.340 0.094 0.000 0.206 627 L C 0.689 177.590 176.870 0.051 0.000 1.087 627 L CA 1.835 56.482 54.840 -0.322 0.000 0.767 627 L CB -0.686 41.117 42.059 -0.427 0.000 0.917 627 L HN 0.670 nan 8.230 nan 0.000 0.441 628 Q N -0.569 119.299 119.800 0.113 0.000 2.301 628 Q HA 0.526 4.922 4.340 0.094 0.000 0.267 628 Q C -1.172 174.912 176.000 0.141 0.000 1.035 628 Q CA -0.571 55.267 55.803 0.058 0.000 0.856 628 Q CB 2.104 30.848 28.738 0.009 0.000 1.337 628 Q HN 0.264 nan 8.270 nan 0.000 0.450 629 Y N -2.486 117.766 120.300 -0.079 0.000 2.705 629 Y HA 0.556 5.159 4.550 0.089 0.000 0.332 629 Y C -1.112 174.685 175.900 -0.171 0.000 1.221 629 Y CA -1.407 56.541 58.100 -0.253 0.000 1.059 629 Y CB 0.896 38.940 38.460 -0.694 0.000 1.298 629 Y HN 0.366 nan 8.280 nan 0.000 0.459 630 L N 2.602 123.790 121.223 -0.059 0.000 2.342 630 L HA 0.224 4.620 4.340 0.094 0.000 0.285 630 L C 1.292 178.197 176.870 0.059 0.000 1.095 630 L CA -0.093 54.715 54.840 -0.052 0.000 0.843 630 L CB 0.925 42.924 42.059 -0.100 0.000 1.201 630 L HN 0.804 nan 8.230 nan 0.000 0.445 631 E N 2.183 122.390 120.200 0.012 0.000 2.153 631 E HA -0.109 4.298 4.350 0.094 0.000 0.194 631 E C 0.313 176.976 176.600 0.105 0.000 0.988 631 E CA 0.763 57.203 56.400 0.066 0.000 0.811 631 E CB 0.448 30.145 29.700 -0.005 0.000 0.746 631 E HN 0.744 nan 8.360 nan 0.000 0.466 632 S N -2.127 113.646 115.700 0.122 0.000 2.578 632 S HA 0.482 5.009 4.470 0.094 0.000 0.272 632 S C -1.111 173.612 174.600 0.204 0.000 1.145 632 S CA -0.951 57.337 58.200 0.145 0.000 0.835 632 S CB 1.960 65.229 63.200 0.116 0.000 1.104 632 S HN -0.136 nan 8.310 nan 0.000 0.458 633 V N 1.854 121.913 119.914 0.242 0.000 2.569 633 V HA 0.408 4.585 4.120 0.094 0.000 0.301 633 V C -1.033 175.245 176.094 0.306 0.000 1.044 633 V CA -0.770 61.730 62.300 0.333 0.000 0.874 633 V CB 1.744 33.798 31.823 0.385 0.000 1.002 633 V HN 0.986 nan 8.190 nan 0.000 0.424 634 D N 4.180 124.720 120.400 0.234 0.000 2.451 634 D HA 0.005 4.702 4.640 0.094 0.000 0.254 634 D C 1.314 177.598 176.300 -0.027 0.000 1.204 634 D CA 0.217 54.272 54.000 0.091 0.000 0.896 634 D CB 1.205 42.054 40.800 0.083 0.000 1.136 634 D HN 0.524 nan 8.370 nan 0.000 0.499 635 E N 1.738 121.747 120.200 -0.318 0.000 2.370 635 E HA -0.199 4.208 4.350 0.094 0.000 0.205 635 E C 1.334 177.413 176.600 -0.870 0.000 1.037 635 E CA 1.092 56.979 56.400 -0.856 0.000 0.845 635 E CB 0.134 29.495 29.700 -0.565 0.000 0.753 635 E HN 0.684 nan 8.360 nan 0.000 0.507 636 G N -0.405 108.206 108.800 -0.315 0.000 4.750 636 G HA2 0.270 4.287 3.960 0.094 0.000 0.266 636 G HA3 0.270 4.287 3.960 0.094 0.000 0.266 636 G C 0.433 175.377 174.900 0.072 0.000 1.000 636 G CA 0.115 45.146 45.100 -0.115 0.000 0.776 636 G HN 0.307 nan 8.290 nan 0.000 0.357 637 G N 0.027 108.907 108.800 0.135 0.000 2.508 637 G HA2 0.403 4.420 3.960 0.094 0.000 0.278 637 G HA3 0.403 4.420 3.960 0.094 0.000 0.278 637 G C 1.290 176.323 174.900 0.221 0.000 1.389 637 G CA 0.390 45.584 45.100 0.156 0.000 1.050 637 G HN 0.136 nan 8.290 nan 0.000 0.522 638 V N 1.103 121.143 119.914 0.209 0.000 2.220 638 V HA -0.221 3.956 4.120 0.094 0.000 0.246 638 V C 3.407 179.660 176.094 0.265 0.000 1.049 638 V CA 2.793 65.234 62.300 0.236 0.000 1.003 638 V CB -1.425 30.576 31.823 0.297 0.000 0.634 638 V HN 0.830 nan 8.190 nan 0.000 0.444 639 A N 0.063 123.087 122.820 0.341 0.000 1.881 639 A HA -0.345 4.032 4.320 0.094 0.000 0.219 639 A C 2.166 179.876 177.584 0.209 0.000 1.215 639 A CA 2.611 54.831 52.037 0.305 0.000 0.648 639 A CB -1.216 18.080 19.000 0.492 0.000 0.832 639 A HN 0.788 nan 8.150 nan 0.000 0.455 640 W N 0.734 122.101 121.300 0.111 0.000 2.338 640 W HA -0.170 4.505 4.660 0.025 0.000 0.304 640 W C 2.218 178.769 176.519 0.054 0.000 1.212 640 W CA 2.046 59.432 57.345 0.069 0.000 1.264 640 W CB -0.319 29.181 29.460 0.067 0.000 1.142 640 W HN 0.372 nan 8.180 nan 0.000 0.512 641 R N -0.024 120.635 120.500 0.265 0.000 2.189 641 R HA -0.043 4.354 4.340 0.094 0.000 0.218 641 R C 2.192 178.517 176.300 0.043 0.000 1.074 641 R CA 1.092 57.290 56.100 0.163 0.000 0.991 641 R CB -0.562 29.846 30.300 0.181 0.000 0.883 641 R HN 0.091 nan 8.270 nan 0.000 0.457 642 A N 0.015 122.852 122.820 0.030 0.000 2.208 642 A HA 0.215 4.591 4.320 0.094 0.000 0.209 642 A C 1.457 178.993 177.584 -0.080 0.000 1.161 642 A CA 0.938 52.970 52.037 -0.007 0.000 0.782 642 A CB 0.132 19.141 19.000 0.016 0.000 0.816 642 A HN 0.430 nan 8.150 nan 0.000 0.477 643 G N -1.572 107.130 108.800 -0.164 0.000 2.184 643 G HA2 -0.168 3.849 3.960 0.094 0.000 0.206 643 G HA3 -0.168 3.849 3.960 0.094 0.000 0.206 643 G C 0.132 174.866 174.900 -0.276 0.000 0.995 643 G CA 0.018 44.971 45.100 -0.244 0.000 0.651 643 G HN 0.361 nan 8.290 nan 0.000 0.511 644 L N 0.861 121.948 121.223 -0.226 0.000 2.452 644 L HA 0.632 5.029 4.340 0.094 0.000 0.267 644 L C 0.926 177.646 176.870 -0.250 0.000 1.188 644 L CA -0.294 54.423 54.840 -0.205 0.000 0.821 644 L CB 0.534 42.485 42.059 -0.180 0.000 1.102 644 L HN 0.104 nan 8.230 nan 0.000 0.470 645 R N 2.174 122.566 120.500 -0.180 0.000 2.799 645 R HA 0.469 4.865 4.340 0.094 0.000 0.270 645 R C -0.668 175.620 176.300 -0.020 0.000 1.010 645 R CA -1.042 54.983 56.100 -0.125 0.000 0.916 645 R CB 1.933 32.127 30.300 -0.177 0.000 1.228 645 R HN 0.682 nan 8.270 nan 0.000 0.469 646 M N -0.533 119.108 119.600 0.068 0.000 2.252 646 M HA 0.312 4.848 4.480 0.094 0.000 0.333 646 M C 0.788 177.099 176.300 0.017 0.000 1.111 646 M CA 1.650 56.990 55.300 0.068 0.000 1.140 646 M CB 0.512 33.182 32.600 0.116 0.000 1.538 646 M HN 0.820 nan 8.290 nan 0.000 0.448 647 G N 1.340 110.137 108.800 -0.006 0.000 2.258 647 G HA2 -0.211 3.806 3.960 0.094 0.000 0.233 647 G HA3 -0.211 3.806 3.960 0.094 0.000 0.233 647 G C -0.395 174.358 174.900 -0.245 0.000 1.006 647 G CA 0.128 45.153 45.100 -0.125 0.000 0.620 647 G HN 0.812 nan 8.290 nan 0.000 0.511 648 D N 1.212 121.543 120.400 -0.114 0.000 2.531 648 D HA 0.356 5.053 4.640 0.094 0.000 0.239 648 D C 0.434 176.676 176.300 -0.097 0.000 1.144 648 D CA 0.489 54.451 54.000 -0.064 0.000 0.869 648 D CB 0.084 40.836 40.800 -0.079 0.000 1.160 648 D HN 0.171 nan 8.370 nan 0.000 0.484 649 F N 1.630 121.610 119.950 0.050 0.000 2.384 649 F HA 0.218 4.804 4.527 0.099 0.000 0.338 649 F C 0.634 176.450 175.800 0.025 0.000 1.103 649 F CA -0.889 57.167 58.000 0.093 0.000 1.157 649 F CB 0.607 39.658 39.000 0.085 0.000 1.167 649 F HN 0.073 nan 8.300 nan 0.000 0.529 650 L N 4.553 125.881 121.223 0.175 0.000 2.278 650 L HA 0.193 4.590 4.340 0.094 0.000 0.287 650 L C 0.706 177.628 176.870 0.086 0.000 1.072 650 L CA 0.347 55.225 54.840 0.062 0.000 0.819 650 L CB 0.573 42.630 42.059 -0.002 0.000 1.176 650 L HN 0.563 nan 8.230 nan 0.000 0.435 651 I N 1.126 121.729 120.570 0.054 0.000 3.172 651 I HA 0.219 4.446 4.170 0.094 0.000 0.278 651 I C 0.596 176.727 176.117 0.024 0.000 1.174 651 I CA 0.583 61.913 61.300 0.049 0.000 1.445 651 I CB -0.116 37.907 38.000 0.039 0.000 1.175 651 I HN 0.589 nan 8.210 nan 0.000 0.447 652 E N 0.467 120.669 120.200 0.003 0.000 2.290 652 E HA 0.478 4.884 4.350 0.094 0.000 0.274 652 E C -1.545 175.042 176.600 -0.022 0.000 0.889 652 E CA -0.223 56.173 56.400 -0.006 0.000 0.760 652 E CB 3.171 32.867 29.700 -0.007 0.000 1.206 652 E HN -0.233 nan 8.360 nan 0.000 0.419 653 V N 4.755 124.658 119.914 -0.019 0.000 2.378 653 V HA 0.236 4.412 4.120 0.094 0.000 0.288 653 V C -0.176 175.907 176.094 -0.019 0.000 1.016 653 V CA -0.601 61.682 62.300 -0.028 0.000 0.840 653 V CB 1.001 32.811 31.823 -0.022 0.000 0.994 653 V HN 0.925 nan 8.190 nan 0.000 0.431 654 N N 4.399 123.085 118.700 -0.024 0.000 2.686 654 N HA -0.238 4.558 4.740 0.094 0.000 0.261 654 N C 1.135 176.641 175.510 -0.006 0.000 1.001 654 N CA 0.450 53.493 53.050 -0.012 0.000 0.764 654 N CB -0.675 37.811 38.487 -0.001 0.000 0.898 654 N HN 1.340 nan 8.380 nan 0.000 0.544 655 G N -0.716 108.079 108.800 -0.008 0.000 2.189 655 G HA2 -0.375 3.642 3.960 0.094 0.000 0.267 655 G HA3 -0.375 3.642 3.960 0.094 0.000 0.267 655 G C -0.104 174.795 174.900 -0.001 0.000 0.975 655 G CA 0.571 45.668 45.100 -0.004 0.000 0.644 655 G HN 0.560 nan 8.290 nan 0.000 0.537 656 Q N 0.322 120.121 119.800 -0.002 0.000 2.325 656 Q HA 0.295 4.691 4.340 0.094 0.000 0.262 656 Q C -0.213 175.789 176.000 0.003 0.000 0.968 656 Q CA -0.768 55.036 55.803 0.002 0.000 0.877 656 Q CB 1.062 29.801 28.738 0.002 0.000 1.253 656 Q HN 0.265 nan 8.270 nan 0.000 0.448 657 N N 2.340 121.046 118.700 0.009 0.000 2.438 657 N HA -0.002 4.794 4.740 0.094 0.000 0.267 657 N C 0.145 175.667 175.510 0.020 0.000 1.222 657 N CA 0.225 53.284 53.050 0.016 0.000 0.930 657 N CB 1.031 39.531 38.487 0.021 0.000 1.083 657 N HN 0.485 nan 8.380 nan 0.000 0.476 658 V N 1.741 121.668 119.914 0.021 0.000 3.214 658 V HA 0.124 4.301 4.120 0.094 0.000 0.330 658 V C 1.740 177.851 176.094 0.029 0.000 1.403 658 V CA -0.301 62.009 62.300 0.017 0.000 1.143 658 V CB -0.070 31.755 31.823 0.003 0.000 1.098 658 V HN 0.319 nan 8.190 nan 0.000 0.463 659 V N 1.583 121.531 119.914 0.057 0.000 2.317 659 V HA -0.249 3.928 4.120 0.094 0.000 0.251 659 V C 2.227 178.375 176.094 0.091 0.000 1.065 659 V CA 2.721 65.082 62.300 0.102 0.000 1.049 659 V CB -0.608 31.298 31.823 0.138 0.000 0.651 659 V HN 0.713 nan 8.190 nan 0.000 0.450 660 K N -0.944 119.510 120.400 0.090 0.000 2.455 660 K HA 0.296 4.673 4.320 0.094 0.000 0.206 660 K C -0.322 176.283 176.600 0.008 0.000 1.027 660 K CA -0.144 56.193 56.287 0.084 0.000 1.113 660 K CB 1.098 33.713 32.500 0.191 0.000 0.850 660 K HN 0.250 nan 8.250 nan 0.000 0.503 661 V N 1.615 121.522 119.914 -0.012 0.000 2.546 661 V HA 0.256 4.432 4.120 0.094 0.000 0.284 661 V C 1.046 177.124 176.094 -0.026 0.000 1.050 661 V CA -0.941 61.353 62.300 -0.011 0.000 0.981 661 V CB 1.187 33.007 31.823 -0.005 0.000 0.990 661 V HN 0.354 nan 8.190 nan 0.000 0.474 662 G N 1.097 109.892 108.800 -0.009 0.000 2.630 662 G HA2 0.018 4.035 3.960 0.094 0.000 0.236 662 G HA3 0.018 4.035 3.960 0.094 0.000 0.236 662 G C 0.705 175.621 174.900 0.027 0.000 1.248 662 G CA 0.268 45.374 45.100 0.009 0.000 0.844 662 G HN 0.983 nan 8.290 nan 0.000 0.588 663 H N 0.992 120.034 119.070 -0.047 0.000 2.289 663 H HA -0.181 4.431 4.556 0.093 0.000 0.296 663 H C 2.630 177.943 175.328 -0.025 0.000 1.091 663 H CA 2.478 58.499 56.048 -0.045 0.000 1.274 663 H CB 0.081 29.810 29.762 -0.055 0.000 1.364 663 H HN 0.554 nan 8.280 nan 0.000 0.490 664 R N 0.732 121.251 120.500 0.030 0.000 2.122 664 R HA -0.204 4.193 4.340 0.094 0.000 0.236 664 R C 2.486 178.749 176.300 -0.063 0.000 1.129 664 R CA 2.523 58.611 56.100 -0.019 0.000 0.925 664 R CB -0.568 29.747 30.300 0.024 0.000 0.850 664 R HN 0.596 nan 8.270 nan 0.000 0.431 665 Q N 0.013 119.792 119.800 -0.035 0.000 2.135 665 Q HA -0.108 4.288 4.340 0.094 0.000 0.204 665 Q C 2.242 178.211 176.000 -0.052 0.000 0.981 665 Q CA 1.879 57.663 55.803 -0.033 0.000 0.856 665 Q CB -0.848 27.881 28.738 -0.014 0.000 0.902 665 Q HN 0.362 nan 8.270 nan 0.000 0.425 666 V N 1.443 121.310 119.914 -0.079 0.000 2.407 666 V HA -0.199 3.978 4.120 0.094 0.000 0.248 666 V C 2.589 178.624 176.094 -0.099 0.000 1.055 666 V CA 1.413 63.663 62.300 -0.083 0.000 1.049 666 V CB -0.457 31.309 31.823 -0.094 0.000 0.662 666 V HN 0.144 nan 8.190 nan 0.000 0.455 667 V N 0.598 120.408 119.914 -0.173 0.000 2.407 667 V HA -0.291 3.886 4.120 0.094 0.000 0.248 667 V C 2.037 178.096 176.094 -0.058 0.000 1.055 667 V CA 2.456 64.669 62.300 -0.145 0.000 1.049 667 V CB -1.058 30.634 31.823 -0.218 0.000 0.662 667 V HN 0.653 nan 8.190 nan 0.000 0.455 668 N N -0.283 118.387 118.700 -0.050 0.000 2.166 668 N HA -0.150 4.646 4.740 0.094 0.000 0.186 668 N C 1.892 177.399 175.510 -0.005 0.000 1.019 668 N CA 1.329 54.367 53.050 -0.021 0.000 0.856 668 N CB -0.211 38.264 38.487 -0.018 0.000 0.993 668 N HN 0.413 nan 8.380 nan 0.000 0.426 669 M N 0.465 120.060 119.600 -0.009 0.000 2.132 669 M HA -0.087 4.449 4.480 0.094 0.000 0.263 669 M C 1.902 178.214 176.300 0.020 0.000 1.065 669 M CA 1.300 56.601 55.300 0.003 0.000 1.122 669 M CB -0.207 32.390 32.600 -0.005 0.000 1.365 669 M HN 0.156 nan 8.290 nan 0.000 0.411 670 I N -0.443 120.142 120.570 0.026 0.000 2.361 670 I HA -0.285 3.941 4.170 0.094 0.000 0.251 670 I C 2.373 178.559 176.117 0.114 0.000 1.133 670 I CA 1.318 62.658 61.300 0.066 0.000 1.413 670 I CB -0.433 37.622 38.000 0.092 0.000 1.073 670 I HN 0.289 nan 8.210 nan 0.000 0.424 671 R N 0.368 120.913 120.500 0.074 0.000 2.119 671 R HA -0.099 4.297 4.340 0.094 0.000 0.222 671 R C 2.294 178.629 176.300 0.058 0.000 1.088 671 R CA 0.829 56.970 56.100 0.069 0.000 0.984 671 R CB -0.162 30.155 30.300 0.028 0.000 0.884 671 R HN 0.447 nan 8.270 nan 0.000 0.447 672 Q N -0.491 119.335 119.800 0.042 0.000 2.152 672 Q HA -0.130 4.267 4.340 0.094 0.000 0.206 672 Q C 1.916 177.944 176.000 0.047 0.000 0.985 672 Q CA 1.495 57.319 55.803 0.034 0.000 0.863 672 Q CB -0.166 28.586 28.738 0.023 0.000 0.904 672 Q HN 0.447 nan 8.270 nan 0.000 0.422 673 G N 0.375 109.216 108.800 0.067 0.000 2.920 673 G HA2 0.182 4.198 3.960 0.094 0.000 0.208 673 G HA3 0.182 4.198 3.960 0.094 0.000 0.208 673 G C 0.538 175.509 174.900 0.118 0.000 1.159 673 G CA 0.106 45.254 45.100 0.081 0.000 0.784 673 G HN 0.423 nan 8.290 nan 0.000 0.535 674 G N 0.678 109.549 108.800 0.118 0.000 2.908 674 G HA2 -0.240 3.777 3.960 0.094 0.000 0.326 674 G HA3 -0.240 3.777 3.960 0.094 0.000 0.326 674 G C 0.775 175.740 174.900 0.109 0.000 0.189 674 G CA 0.455 45.613 45.100 0.096 0.000 1.233 674 G HN 0.481 nan 8.290 nan 0.000 0.373 675 N N -0.918 117.813 118.700 0.052 0.000 2.932 675 N HA -0.198 4.599 4.740 0.094 0.000 0.227 675 N C 0.631 176.294 175.510 0.256 0.000 0.854 675 N CA 2.326 55.387 53.050 0.020 0.000 1.064 675 N CB -0.996 37.485 38.487 -0.009 0.000 1.029 675 N HN 0.894 nan 8.380 nan 0.000 0.619 676 T N 0.556 115.305 114.554 0.326 0.000 2.879 676 T HA 0.632 5.039 4.350 0.094 0.000 0.290 676 T C -1.040 173.777 174.700 0.195 0.000 0.993 676 T CA -0.487 61.767 62.100 0.255 0.000 0.975 676 T CB 1.991 70.936 68.868 0.127 0.000 0.981 676 T HN 0.191 nan 8.240 nan 0.000 0.439 677 L N 4.520 125.767 121.223 0.040 0.000 2.439 677 L HA 0.811 5.208 4.340 0.094 0.000 0.270 677 L C -1.360 175.437 176.870 -0.122 0.000 0.972 677 L CA -0.781 53.972 54.840 -0.146 0.000 0.836 677 L CB 1.795 43.505 42.059 -0.581 0.000 1.255 677 L HN 0.654 nan 8.230 nan 0.000 0.404 678 M N 7.107 126.661 119.600 -0.076 0.000 2.036 678 M HA 0.612 5.149 4.480 0.094 0.000 0.337 678 M C -1.450 174.805 176.300 -0.074 0.000 1.012 678 M CA -0.712 54.551 55.300 -0.061 0.000 0.962 678 M CB 0.971 33.553 32.600 -0.030 0.000 1.423 678 M HN 0.362 nan 8.290 nan 0.000 0.405 679 V N 2.435 122.290 119.914 -0.098 0.000 2.513 679 V HA 0.682 4.858 4.120 0.094 0.000 0.299 679 V C -0.610 175.437 176.094 -0.078 0.000 1.035 679 V CA -0.899 61.341 62.300 -0.099 0.000 0.889 679 V CB 1.558 33.287 31.823 -0.157 0.000 0.988 679 V HN 0.836 nan 8.190 nan 0.000 0.440 680 K N 3.809 124.177 120.400 -0.053 0.000 2.211 680 K HA 0.754 5.131 4.320 0.094 0.000 0.275 680 K C -0.668 175.915 176.600 -0.028 0.000 1.024 680 K CA -0.507 55.758 56.287 -0.036 0.000 0.887 680 K CB 1.731 34.219 32.500 -0.019 0.000 1.084 680 K HN 1.061 nan 8.250 nan 0.000 0.463 681 V N 0.865 120.763 119.914 -0.026 0.000 3.102 681 V HA 0.702 4.879 4.120 0.094 0.000 0.312 681 V C -1.194 174.915 176.094 0.025 0.000 1.135 681 V CA -0.988 61.313 62.300 0.002 0.000 1.022 681 V CB 1.681 33.483 31.823 -0.035 0.000 1.056 681 V HN 0.521 nan 8.190 nan 0.000 0.436 682 V N 3.662 123.625 119.914 0.081 0.000 2.540 682 V HA 0.773 4.949 4.120 0.094 0.000 0.302 682 V C -0.630 175.544 176.094 0.133 0.000 1.035 682 V CA -0.622 61.721 62.300 0.073 0.000 0.873 682 V CB 1.781 33.630 31.823 0.044 0.000 0.992 682 V HN 0.998 nan 8.190 nan 0.000 0.428 683 M N 7.014 126.656 119.600 0.069 0.000 2.101 683 M HA 0.568 5.104 4.480 0.094 0.000 0.340 683 M C -0.725 175.613 176.300 0.063 0.000 1.057 683 M CA -0.267 55.078 55.300 0.075 0.000 0.984 683 M CB 1.640 34.247 32.600 0.012 0.000 1.560 683 M HN 0.374 nan 8.290 nan 0.000 0.435 684 V N 2.561 122.546 119.914 0.119 0.000 2.384 684 V HA 0.676 4.853 4.120 0.094 0.000 0.287 684 V C -0.087 176.044 176.094 0.063 0.000 1.020 684 V CA -0.634 61.708 62.300 0.069 0.000 0.850 684 V CB 1.559 33.411 31.823 0.048 0.000 0.987 684 V HN 0.906 nan 8.190 nan 0.000 0.436 685 T N 2.654 117.210 114.554 0.003 0.000 2.812 685 T HA 0.579 4.986 4.350 0.094 0.000 0.282 685 T C -0.521 174.087 174.700 -0.153 0.000 0.990 685 T CA -0.817 61.238 62.100 -0.075 0.000 0.960 685 T CB 1.504 70.275 68.868 -0.161 0.000 0.948 685 T HN 0.580 nan 8.240 nan 0.000 0.438 686 R N 2.381 122.818 120.500 -0.105 0.000 2.265 686 R HA 0.422 4.819 4.340 0.094 0.000 0.319 686 R C -0.993 175.241 176.300 -0.109 0.000 1.006 686 R CA -0.537 55.430 56.100 -0.222 0.000 0.880 686 R CB 0.429 30.654 30.300 -0.125 0.000 1.077 686 R HN 0.708 nan 8.270 nan 0.000 0.454 687 H N 3.902 122.832 119.070 -0.234 0.000 2.572 687 H HA 0.386 4.996 4.556 0.091 0.000 0.359 687 H C -2.273 172.944 175.328 -0.185 0.000 1.134 687 H CA -2.423 53.533 56.048 -0.154 0.000 1.187 687 H CB 1.918 31.613 29.762 -0.112 0.000 1.597 687 H HN 0.483 nan 8.280 nan 0.000 0.524 688 P HA 0.081 nan 4.420 nan 0.000 0.276 688 P C -0.297 176.973 177.300 -0.050 0.000 1.230 688 P CA -0.050 63.018 63.100 -0.053 0.000 0.776 688 P CB 1.617 33.291 31.700 -0.043 0.000 0.888 689 D N 0.000 120.365 120.400 -0.059 0.000 6.856 689 D HA 0.000 4.697 4.640 0.094 0.000 0.175 689 D CA 0.000 53.974 54.000 -0.044 0.000 0.868 689 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 689 D HN 0.000 nan 8.370 nan 0.000 0.683