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 1q3o_1_B DATA FIRST_RESID 582 DATA SEQUENCE GSDYIIKEKT VLLQKKDSEG FGFVLRGAXX XXXIEEFTPT PAFPALQYLE DATA SEQUENCE SVDEGGVAWR AGLRMGDFLI EVNGQNVVKV GHRQVVNMIR QGGNTLMVKV DATA SEQUENCE VMVTRHPDM 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 3.957 3.960 -0.006 0.000 0.244 582 G C 0.000 174.904 174.900 0.006 0.000 0.946 582 G CA 0.000 45.121 45.100 0.035 0.000 0.502 583 S N -0.672 115.023 115.700 -0.008 0.000 2.607 583 S HA 0.696 5.162 4.470 -0.006 0.000 0.273 583 S C -1.839 172.642 174.600 -0.199 0.000 1.148 583 S CA -0.758 57.348 58.200 -0.157 0.000 0.833 583 S CB 2.272 65.258 63.200 -0.356 0.000 1.130 583 S HN 0.583 nan 8.310 nan 0.000 0.470 584 D N 0.705 120.946 120.400 -0.265 0.000 2.163 584 D HA 0.527 5.163 4.640 -0.006 0.000 0.248 584 D C -1.436 174.608 176.300 -0.427 0.000 1.035 584 D CA 0.077 53.979 54.000 -0.163 0.000 0.872 584 D CB 0.775 41.570 40.800 -0.009 0.000 1.183 584 D HN 0.375 nan 8.370 nan 0.000 0.445 585 Y N 1.779 122.044 120.300 -0.059 0.000 2.338 585 Y HA 0.321 4.868 4.550 -0.006 0.000 0.328 585 Y C -0.036 175.804 175.900 -0.100 0.000 0.965 585 Y CA -0.966 57.063 58.100 -0.119 0.000 1.208 585 Y CB 1.087 39.477 38.460 -0.116 0.000 1.132 585 Y HN 0.150 nan 8.280 nan 0.000 0.469 586 I N 5.648 126.194 120.570 -0.041 0.000 2.352 586 I HA 0.171 4.337 4.170 -0.006 0.000 0.290 586 I C -0.294 175.823 176.117 0.000 0.000 1.036 586 I CA -0.432 60.862 61.300 -0.008 0.000 1.336 586 I CB 0.347 38.337 38.000 -0.016 0.000 1.407 586 I HN 0.443 nan 8.210 nan 0.000 0.497 587 I N 6.643 127.218 120.570 0.008 0.000 2.378 587 I HA 0.367 4.533 4.170 -0.006 0.000 0.291 587 I C 0.122 176.236 176.117 -0.005 0.000 0.992 587 I CA -0.734 60.563 61.300 -0.005 0.000 1.154 587 I CB 1.507 39.495 38.000 -0.021 0.000 1.315 587 I HN 0.512 nan 8.210 nan 0.000 0.448 588 K N 5.616 126.013 120.400 -0.005 0.000 2.502 588 K HA 0.347 4.664 4.320 -0.006 0.000 0.254 588 K C -0.597 175.998 176.600 -0.008 0.000 0.947 588 K CA -0.442 55.840 56.287 -0.008 0.000 0.834 588 K CB 1.845 34.339 32.500 -0.010 0.000 1.112 588 K HN 0.685 nan 8.250 nan 0.000 0.427 589 E N 3.874 124.066 120.200 -0.012 0.000 2.266 589 E HA 0.232 4.579 4.350 -0.006 0.000 0.277 589 E C -1.225 175.363 176.600 -0.019 0.000 1.018 589 E CA -0.486 55.906 56.400 -0.013 0.000 0.840 589 E CB 0.924 30.615 29.700 -0.014 0.000 1.082 589 E HN 0.403 nan 8.360 nan 0.000 0.395 590 K N 2.362 122.749 120.400 -0.022 0.000 2.513 590 K HA 0.351 4.668 4.320 -0.006 0.000 0.251 590 K C -1.508 175.071 176.600 -0.034 0.000 0.939 590 K CA -0.758 55.509 56.287 -0.032 0.000 0.793 590 K CB 2.356 34.829 32.500 -0.046 0.000 1.241 590 K HN 0.351 nan 8.250 nan 0.000 0.431 591 T N 1.837 116.371 114.554 -0.032 0.000 2.815 591 T HA 0.444 4.790 4.350 -0.006 0.000 0.289 591 T C -0.501 174.179 174.700 -0.032 0.000 1.000 591 T CA -0.753 61.328 62.100 -0.032 0.000 0.958 591 T CB 0.992 69.845 68.868 -0.024 0.000 0.944 591 T HN 0.429 nan 8.240 nan 0.000 0.442 592 V N 1.648 121.539 119.914 -0.040 0.000 3.074 592 V HA 0.892 5.008 4.120 -0.006 0.000 0.314 592 V C -1.266 174.812 176.094 -0.027 0.000 1.117 592 V CA -1.347 60.935 62.300 -0.031 0.000 1.014 592 V CB 2.051 33.853 31.823 -0.035 0.000 1.057 592 V HN 0.624 nan 8.190 nan 0.000 0.438 593 L N 3.132 124.351 121.223 -0.006 0.000 2.319 593 L HA 0.667 5.004 4.340 -0.006 0.000 0.281 593 L C -0.814 176.081 176.870 0.041 0.000 1.005 593 L CA -0.301 54.544 54.840 0.008 0.000 0.828 593 L CB 0.961 43.030 42.059 0.018 0.000 1.227 593 L HN 0.743 nan 8.230 nan 0.000 0.415 594 L N 4.918 126.170 121.223 0.049 0.000 2.309 594 L HA 0.592 4.929 4.340 -0.006 0.000 0.282 594 L C -0.407 176.630 176.870 0.278 0.000 1.036 594 L CA -0.565 54.372 54.840 0.162 0.000 0.806 594 L CB 1.562 43.717 42.059 0.160 0.000 1.220 594 L HN 0.622 nan 8.230 nan 0.000 0.429 595 Q N 3.071 123.030 119.800 0.265 0.000 2.274 595 Q HA 0.398 4.734 4.340 -0.006 0.000 0.268 595 Q C -1.222 174.860 176.000 0.137 0.000 1.015 595 Q CA -0.671 55.258 55.803 0.209 0.000 0.775 595 Q CB 2.795 31.603 28.738 0.117 0.000 1.256 595 Q HN 0.560 nan 8.270 nan 0.000 0.442 596 K N 0.724 121.144 120.400 0.033 0.000 2.352 596 K HA 0.651 4.967 4.320 -0.006 0.000 0.240 596 K C -0.777 175.758 176.600 -0.110 0.000 1.017 596 K CA -1.070 55.153 56.287 -0.107 0.000 0.851 596 K CB 1.979 34.252 32.500 -0.379 0.000 1.261 596 K HN 0.155 nan 8.250 nan 0.000 0.451 597 K N 0.247 120.582 120.400 -0.108 0.000 2.179 597 K HA 0.123 4.440 4.320 -0.006 0.000 0.238 597 K C -0.198 176.331 176.600 -0.118 0.000 1.033 597 K CA -0.575 55.662 56.287 -0.084 0.000 0.926 597 K CB 0.497 32.961 32.500 -0.060 0.000 1.151 597 K HN 0.532 nan 8.250 nan 0.000 0.492 598 D N -0.155 120.193 120.400 -0.087 0.000 2.289 598 D HA -0.092 4.545 4.640 -0.006 0.000 0.207 598 D C 1.062 177.308 176.300 -0.090 0.000 0.966 598 D CA 0.811 54.757 54.000 -0.091 0.000 0.868 598 D CB 0.131 40.895 40.800 -0.061 0.000 0.943 598 D HN 0.456 nan 8.370 nan 0.000 0.514 599 S N -0.126 115.529 115.700 -0.076 0.000 2.803 599 S HA 0.090 4.557 4.470 -0.006 0.000 0.228 599 S C 0.204 174.756 174.600 -0.081 0.000 0.953 599 S CA -0.383 57.777 58.200 -0.067 0.000 0.983 599 S CB -0.634 62.537 63.200 -0.049 0.000 0.784 599 S HN 0.373 nan 8.310 nan 0.000 0.498 600 E N -1.521 118.610 120.200 -0.115 0.000 2.429 600 E HA 0.675 5.021 4.350 -0.006 0.000 0.280 600 E C -0.274 176.196 176.600 -0.217 0.000 1.068 600 E CA -1.354 54.965 56.400 -0.135 0.000 0.837 600 E CB 0.374 30.007 29.700 -0.111 0.000 1.357 600 E HN 0.108 nan 8.360 nan 0.000 0.455 601 G N -0.335 108.334 108.800 -0.217 0.000 2.705 601 G HA2 0.442 4.398 3.960 -0.006 0.000 0.299 601 G HA3 0.442 4.398 3.960 -0.006 0.000 0.299 601 G C -0.485 174.218 174.900 -0.328 0.000 1.315 601 G CA -1.043 43.868 45.100 -0.315 0.000 1.045 601 G HN 0.464 nan 8.290 nan 0.000 0.517 602 F N 0.262 120.112 119.950 -0.167 0.000 2.502 602 F HA 0.201 4.725 4.527 -0.006 0.000 0.298 602 F C 2.078 177.871 175.800 -0.012 0.000 1.111 602 F CA 1.140 59.093 58.000 -0.079 0.000 1.445 602 F CB 0.352 39.308 39.000 -0.074 0.000 1.081 602 F HN 0.679 nan 8.300 nan 0.000 0.558 603 G N 1.007 109.820 108.800 0.020 0.000 2.370 603 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.268 603 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.268 603 G C -0.466 174.568 174.900 0.224 0.000 1.122 603 G CA -0.041 45.115 45.100 0.093 0.000 0.963 603 G HN 0.454 nan 8.290 nan 0.000 0.500 604 F N -2.564 117.456 119.950 0.116 0.000 2.693 604 F HA 0.738 5.261 4.527 -0.006 0.000 0.309 604 F C -0.939 174.893 175.800 0.053 0.000 1.129 604 F CA -2.069 55.982 58.000 0.085 0.000 0.948 604 F CB 1.145 40.194 39.000 0.081 0.000 1.315 604 F HN 0.242 nan 8.300 nan 0.000 0.447 605 V N 3.419 123.543 119.914 0.351 0.000 2.357 605 V HA 0.464 4.581 4.120 -0.006 0.000 0.284 605 V C -0.679 175.549 176.094 0.223 0.000 1.018 605 V CA -0.549 61.873 62.300 0.203 0.000 0.841 605 V CB 1.155 33.028 31.823 0.084 0.000 0.991 605 V HN 0.796 nan 8.190 nan 0.000 0.437 606 L N 6.154 127.542 121.223 0.275 0.000 2.292 606 L HA 0.607 4.944 4.340 -0.006 0.000 0.284 606 L C 0.014 176.911 176.870 0.046 0.000 1.065 606 L CA 0.280 55.216 54.840 0.159 0.000 0.806 606 L CB 0.961 43.190 42.059 0.284 0.000 1.175 606 L HN 0.696 nan 8.230 nan 0.000 0.431 607 R N 2.971 123.319 120.500 -0.255 0.000 2.686 607 R HA 0.713 5.049 4.340 -0.006 0.000 0.286 607 R C -0.618 175.516 176.300 -0.275 0.000 0.969 607 R CA -0.654 55.223 56.100 -0.371 0.000 0.898 607 R CB 1.626 31.538 30.300 -0.646 0.000 1.183 607 R HN 0.849 nan 8.270 nan 0.000 0.456 608 G N 1.736 110.436 108.800 -0.167 0.000 2.377 608 G HA2 0.511 4.467 3.960 -0.006 0.000 0.299 608 G HA3 0.511 4.467 3.960 -0.006 0.000 0.299 608 G C -0.161 174.758 174.900 0.032 0.000 1.150 608 G CA -0.353 44.732 45.100 -0.025 0.000 0.847 608 G HN 0.805 nan 8.290 nan 0.000 0.501 616 E N 2.153 122.375 120.200 0.037 0.000 2.713 616 E HA 0.054 4.401 4.350 -0.006 0.000 0.199 616 E C -0.552 176.095 176.600 0.078 0.000 0.940 616 E CA -0.094 56.327 56.400 0.035 0.000 1.310 616 E CB 1.166 30.882 29.700 0.027 0.000 1.129 616 E HN 0.420 nan 8.360 nan 0.000 0.557 617 E N 1.718 121.979 120.200 0.102 0.000 2.267 617 E HA 0.240 4.586 4.350 -0.006 0.000 0.241 617 E C -1.199 175.522 176.600 0.202 0.000 0.950 617 E CA -0.600 55.879 56.400 0.132 0.000 0.776 617 E CB -0.041 29.704 29.700 0.075 0.000 1.207 617 E HN 0.193 nan 8.360 nan 0.000 0.436 618 F N 0.785 120.738 119.950 0.006 0.000 2.594 618 F HA 0.843 5.367 4.527 -0.005 0.000 0.335 618 F C -0.648 175.151 175.800 -0.002 0.000 1.058 618 F CA -0.866 57.133 58.000 -0.001 0.000 0.981 618 F CB 1.861 40.864 39.000 0.005 0.000 1.289 618 F HN -0.006 nan 8.300 nan 0.000 0.490 619 T N 2.436 116.494 114.554 -0.825 0.000 2.848 619 T HA 0.405 4.751 4.350 -0.006 0.000 0.285 619 T C -2.803 171.219 174.700 -1.130 0.000 0.995 619 T CA -1.283 60.329 62.100 -0.813 0.000 0.970 619 T CB 1.676 70.331 68.868 -0.356 0.000 0.976 619 T HN 0.358 nan 8.240 nan 0.000 0.441 620 P HA 0.299 nan 4.420 nan 0.000 0.268 620 P C -0.324 176.785 177.300 -0.318 0.000 1.204 620 P CA -0.205 62.578 63.100 -0.528 0.000 0.768 620 P CB 0.409 31.958 31.700 -0.253 0.000 0.842 621 T N -0.466 113.951 114.554 -0.229 0.000 2.901 621 T HA 0.460 4.806 4.350 -0.006 0.000 0.293 621 T C -2.367 172.175 174.700 -0.264 0.000 1.084 621 T CA -2.268 59.711 62.100 -0.202 0.000 1.008 621 T CB 1.420 70.204 68.868 -0.140 0.000 1.170 621 T HN -0.047 nan 8.240 nan 0.000 0.509 622 P HA -0.016 nan 4.420 nan 0.000 0.216 622 P C 1.609 178.532 177.300 -0.628 0.000 1.150 622 P CA 1.533 64.381 63.100 -0.420 0.000 0.837 622 P CB -0.206 31.245 31.700 -0.414 0.000 0.786 623 A N -1.797 120.575 122.820 -0.747 0.000 1.898 623 A HA -0.055 4.262 4.320 -0.006 0.000 0.216 623 A C 0.723 177.810 177.584 -0.827 0.000 1.181 623 A CA 1.232 52.805 52.037 -0.773 0.000 0.620 623 A CB -0.934 17.830 19.000 -0.393 0.000 0.819 623 A HN 0.139 nan 8.150 nan 0.000 0.442 624 F N -0.511 119.216 119.950 -0.372 0.000 2.686 624 F HA 0.332 4.855 4.527 -0.006 0.000 0.365 624 F C -1.827 173.749 175.800 -0.373 0.000 1.196 624 F CA -1.994 55.773 58.000 -0.388 0.000 1.198 624 F CB 1.742 40.734 39.000 -0.013 0.000 1.454 624 F HN 0.067 nan 8.300 nan 0.000 0.539 625 P HA 0.060 nan 4.420 nan 0.000 0.229 625 P C 0.101 177.418 177.300 0.027 0.000 1.160 625 P CA 0.809 63.725 63.100 -0.307 0.000 0.777 625 P CB 0.855 32.312 31.700 -0.405 0.000 0.814 626 A N -1.394 121.535 122.820 0.182 0.000 2.610 626 A HA 0.408 4.724 4.320 -0.006 0.000 0.291 626 A C 0.116 177.890 177.584 0.317 0.000 1.086 626 A CA -0.503 51.793 52.037 0.431 0.000 0.677 626 A CB 0.127 19.328 19.000 0.334 0.000 1.278 626 A HN -0.057 nan 8.150 nan 0.000 0.414 627 L N -0.177 120.996 121.223 -0.083 0.000 2.095 627 L HA 0.101 4.437 4.340 -0.006 0.000 0.204 627 L C 0.753 177.662 176.870 0.065 0.000 1.080 627 L CA 1.855 56.518 54.840 -0.295 0.000 0.759 627 L CB -0.244 41.545 42.059 -0.450 0.000 0.914 627 L HN 0.674 nan 8.230 nan 0.000 0.439 628 Q N 0.033 119.907 119.800 0.123 0.000 2.230 628 Q HA 0.399 4.736 4.340 -0.006 0.000 0.253 628 Q C -1.277 174.822 176.000 0.166 0.000 0.919 628 Q CA -0.444 55.429 55.803 0.118 0.000 0.908 628 Q CB 1.516 30.292 28.738 0.062 0.000 1.245 628 Q HN 0.359 nan 8.270 nan 0.000 0.437 629 Y N -1.861 118.393 120.300 -0.076 0.000 2.597 629 Y HA 0.555 5.101 4.550 -0.006 0.000 0.340 629 Y C -1.312 174.485 175.900 -0.172 0.000 1.097 629 Y CA -1.368 56.587 58.100 -0.242 0.000 1.037 629 Y CB 0.973 39.079 38.460 -0.590 0.000 1.305 629 Y HN 0.414 nan 8.280 nan 0.000 0.463 630 L N 3.118 124.255 121.223 -0.143 0.000 2.342 630 L HA 0.246 4.583 4.340 -0.006 0.000 0.285 630 L C 1.264 178.107 176.870 -0.046 0.000 1.095 630 L CA 0.126 54.880 54.840 -0.142 0.000 0.843 630 L CB 1.031 43.012 42.059 -0.130 0.000 1.201 630 L HN 0.946 nan 8.230 nan 0.000 0.445 631 E N 1.949 122.050 120.200 -0.166 0.000 2.107 631 E HA -0.051 4.296 4.350 -0.006 0.000 0.191 631 E C -0.012 176.629 176.600 0.068 0.000 0.982 631 E CA 0.626 57.007 56.400 -0.032 0.000 0.809 631 E CB 0.482 30.107 29.700 -0.125 0.000 0.756 631 E HN 0.656 nan 8.360 nan 0.000 0.459 632 S N -0.761 114.986 115.700 0.078 0.000 2.564 632 S HA 0.546 5.012 4.470 -0.006 0.000 0.274 632 S C -1.391 173.316 174.600 0.179 0.000 1.124 632 S CA -0.840 57.429 58.200 0.116 0.000 0.869 632 S CB 2.538 65.790 63.200 0.088 0.000 1.105 632 S HN 0.031 nan 8.310 nan 0.000 0.472 633 V N 2.249 122.288 119.914 0.208 0.000 2.612 633 V HA 0.311 4.427 4.120 -0.006 0.000 0.301 633 V C -1.269 174.970 176.094 0.242 0.000 1.059 633 V CA -0.951 61.525 62.300 0.293 0.000 0.886 633 V CB 2.041 34.082 31.823 0.363 0.000 1.007 633 V HN 0.862 nan 8.190 nan 0.000 0.426 634 D N 4.051 124.557 120.400 0.176 0.000 2.358 634 D HA 0.133 4.769 4.640 -0.006 0.000 0.258 634 D C 0.388 176.640 176.300 -0.081 0.000 1.223 634 D CA 0.164 54.183 54.000 0.032 0.000 0.886 634 D CB 1.154 41.971 40.800 0.027 0.000 1.120 634 D HN 0.558 nan 8.370 nan 0.000 0.482 635 E N 0.307 120.240 120.200 -0.444 0.000 2.452 635 E HA 0.207 4.553 4.350 -0.006 0.000 0.261 635 E C 1.229 177.486 176.600 -0.571 0.000 0.987 635 E CA 0.209 55.931 56.400 -1.129 0.000 0.926 635 E CB 0.596 29.596 29.700 -1.166 0.000 0.934 635 E HN 0.717 nan 8.360 nan 0.000 0.452 636 G N 2.422 110.918 108.800 -0.508 0.000 2.184 636 G HA2 -0.276 3.681 3.960 -0.006 0.000 0.264 636 G HA3 -0.276 3.681 3.960 -0.006 0.000 0.264 636 G C 0.566 175.505 174.900 0.066 0.000 0.975 636 G CA 0.012 45.069 45.100 -0.072 0.000 0.642 636 G HN 0.791 nan 8.290 nan 0.000 0.536 637 G N -1.145 107.729 108.800 0.124 0.000 2.580 637 G HA2 0.560 4.516 3.960 -0.006 0.000 0.278 637 G HA3 0.560 4.516 3.960 -0.006 0.000 0.278 637 G C 1.253 176.287 174.900 0.223 0.000 1.212 637 G CA 0.319 45.511 45.100 0.153 0.000 0.939 637 G HN 0.682 nan 8.290 nan 0.000 0.513 638 V N 1.109 121.138 119.914 0.192 0.000 2.255 638 V HA -0.248 3.868 4.120 -0.006 0.000 0.247 638 V C 3.297 179.547 176.094 0.261 0.000 1.051 638 V CA 2.741 65.171 62.300 0.216 0.000 1.018 638 V CB -1.143 30.823 31.823 0.239 0.000 0.641 638 V HN 0.825 nan 8.190 nan 0.000 0.445 639 A N -0.374 122.642 122.820 0.327 0.000 1.877 639 A HA -0.267 4.049 4.320 -0.006 0.000 0.216 639 A C 2.153 179.872 177.584 0.225 0.000 1.186 639 A CA 1.890 54.106 52.037 0.299 0.000 0.620 639 A CB -0.851 18.413 19.000 0.440 0.000 0.822 639 A HN 0.767 nan 8.150 nan 0.000 0.443 640 W N 1.143 122.509 121.300 0.111 0.000 2.335 640 W HA -0.184 4.476 4.660 0.001 0.000 0.311 640 W C 2.132 178.685 176.519 0.056 0.000 1.213 640 W CA 1.976 59.364 57.345 0.072 0.000 1.274 640 W CB -0.372 29.127 29.460 0.065 0.000 1.148 640 W HN 0.337 nan 8.180 nan 0.000 0.498 641 R N 0.223 120.887 120.500 0.273 0.000 2.152 641 R HA -0.107 4.230 4.340 -0.006 0.000 0.232 641 R C 2.270 178.584 176.300 0.022 0.000 1.117 641 R CA 1.362 57.555 56.100 0.155 0.000 0.981 641 R CB -0.733 29.677 30.300 0.183 0.000 0.870 641 R HN 0.137 nan 8.270 nan 0.000 0.451 642 A N -0.091 122.742 122.820 0.022 0.000 2.167 642 A HA 0.183 4.499 4.320 -0.006 0.000 0.214 642 A C 1.528 179.063 177.584 -0.080 0.000 1.151 642 A CA 1.051 53.083 52.037 -0.009 0.000 0.735 642 A CB 0.092 19.108 19.000 0.027 0.000 0.802 642 A HN 0.461 nan 8.150 nan 0.000 0.467 643 G N -1.739 106.957 108.800 -0.173 0.000 2.211 643 G HA2 -0.151 3.805 3.960 -0.006 0.000 0.201 643 G HA3 -0.151 3.805 3.960 -0.006 0.000 0.201 643 G C 0.104 174.860 174.900 -0.240 0.000 0.997 643 G CA -0.050 44.909 45.100 -0.235 0.000 0.652 643 G HN 0.338 nan 8.290 nan 0.000 0.500 644 L N 1.377 122.494 121.223 -0.176 0.000 2.426 644 L HA 0.602 4.939 4.340 -0.006 0.000 0.271 644 L C 0.782 177.560 176.870 -0.154 0.000 1.169 644 L CA -0.240 54.518 54.840 -0.136 0.000 0.836 644 L CB 0.585 42.590 42.059 -0.089 0.000 1.112 644 L HN 0.108 nan 8.230 nan 0.000 0.465 645 R N 2.888 123.322 120.500 -0.111 0.000 2.836 645 R HA 0.404 4.741 4.340 -0.006 0.000 0.269 645 R C -0.606 175.706 176.300 0.020 0.000 1.010 645 R CA -1.151 54.919 56.100 -0.049 0.000 0.930 645 R CB 1.929 32.159 30.300 -0.118 0.000 1.218 645 R HN 0.612 nan 8.270 nan 0.000 0.473 646 M N 0.983 120.641 119.600 0.096 0.000 2.261 646 M HA 0.053 4.529 4.480 -0.006 0.000 0.350 646 M C 0.773 177.096 176.300 0.037 0.000 1.343 646 M CA 2.540 57.893 55.300 0.088 0.000 1.003 646 M CB 0.146 32.818 32.600 0.120 0.000 1.848 646 M HN 0.936 nan 8.290 nan 0.000 0.456 647 G N 3.075 111.895 108.800 0.033 0.000 2.234 647 G HA2 -0.205 3.752 3.960 -0.006 0.000 0.235 647 G HA3 -0.205 3.752 3.960 -0.006 0.000 0.235 647 G C -0.380 174.401 174.900 -0.198 0.000 0.997 647 G CA 0.080 45.131 45.100 -0.082 0.000 0.623 647 G HN 0.725 nan 8.290 nan 0.000 0.514 648 D N 0.631 120.973 120.400 -0.097 0.000 2.455 648 D HA 0.424 5.061 4.640 -0.006 0.000 0.241 648 D C 0.308 176.547 176.300 -0.102 0.000 1.138 648 D CA 0.377 54.340 54.000 -0.063 0.000 0.877 648 D CB 0.215 40.977 40.800 -0.064 0.000 1.187 648 D HN 0.137 nan 8.370 nan 0.000 0.451 649 F N 1.560 121.522 119.950 0.020 0.000 2.404 649 F HA 0.215 4.739 4.527 -0.004 0.000 0.345 649 F C 0.567 176.372 175.800 0.008 0.000 1.110 649 F CA -0.978 57.054 58.000 0.054 0.000 1.130 649 F CB 0.732 39.757 39.000 0.042 0.000 1.129 649 F HN 0.078 nan 8.300 nan 0.000 0.500 650 L N 5.100 126.420 121.223 0.162 0.000 2.369 650 L HA 0.139 4.476 4.340 -0.006 0.000 0.279 650 L C 0.685 177.610 176.870 0.092 0.000 1.108 650 L CA 0.493 55.367 54.840 0.058 0.000 0.852 650 L CB 0.147 42.205 42.059 -0.001 0.000 1.169 650 L HN 0.577 nan 8.230 nan 0.000 0.452 651 I N 1.803 122.408 120.570 0.058 0.000 3.039 651 I HA 0.193 4.359 4.170 -0.006 0.000 0.270 651 I C 0.447 176.582 176.117 0.029 0.000 1.150 651 I CA 0.647 61.979 61.300 0.054 0.000 1.448 651 I CB -0.271 37.750 38.000 0.036 0.000 1.197 651 I HN 0.547 nan 8.210 nan 0.000 0.450 652 E N 0.229 120.432 120.200 0.005 0.000 2.314 652 E HA 0.520 4.866 4.350 -0.006 0.000 0.272 652 E C -1.350 175.235 176.600 -0.024 0.000 0.884 652 E CA -0.386 56.011 56.400 -0.005 0.000 0.753 652 E CB 3.532 33.228 29.700 -0.007 0.000 1.213 652 E HN -0.256 nan 8.360 nan 0.000 0.432 653 V N 3.030 122.931 119.914 -0.022 0.000 2.349 653 V HA 0.211 4.327 4.120 -0.006 0.000 0.284 653 V C -0.190 175.889 176.094 -0.026 0.000 1.014 653 V CA -0.627 61.652 62.300 -0.035 0.000 0.826 653 V CB 0.619 32.424 31.823 -0.030 0.000 1.009 653 V HN 0.859 nan 8.190 nan 0.000 0.431 654 N N 4.297 122.978 118.700 -0.031 0.000 2.738 654 N HA -0.226 4.511 4.740 -0.006 0.000 0.249 654 N C 1.159 176.663 175.510 -0.010 0.000 1.047 654 N CA 0.547 53.585 53.050 -0.019 0.000 0.707 654 N CB -0.787 37.694 38.487 -0.011 0.000 0.937 654 N HN 1.305 nan 8.380 nan 0.000 0.545 655 G N -0.823 107.970 108.800 -0.012 0.000 2.267 655 G HA2 -0.386 3.570 3.960 -0.006 0.000 0.257 655 G HA3 -0.386 3.570 3.960 -0.006 0.000 0.257 655 G C -0.004 174.895 174.900 -0.003 0.000 0.998 655 G CA 0.665 45.761 45.100 -0.006 0.000 0.620 655 G HN 0.513 nan 8.290 nan 0.000 0.529 656 Q N 0.967 120.766 119.800 -0.002 0.000 2.294 656 Q HA 0.378 4.714 4.340 -0.006 0.000 0.257 656 Q C 0.238 176.242 176.000 0.007 0.000 0.955 656 Q CA -0.590 55.215 55.803 0.003 0.000 0.936 656 Q CB 0.893 29.634 28.738 0.004 0.000 1.188 656 Q HN 0.342 nan 8.270 nan 0.000 0.420 657 N N 2.225 120.932 118.700 0.012 0.000 2.447 657 N HA -0.020 4.716 4.740 -0.006 0.000 0.263 657 N C 0.012 175.540 175.510 0.030 0.000 1.226 657 N CA 0.205 53.268 53.050 0.021 0.000 0.906 657 N CB 1.002 39.503 38.487 0.023 0.000 1.060 657 N HN 0.506 nan 8.380 nan 0.000 0.468 658 V N 1.386 121.322 119.914 0.038 0.000 3.253 658 V HA 0.111 4.228 4.120 -0.006 0.000 0.320 658 V C 1.785 177.923 176.094 0.075 0.000 1.442 658 V CA -0.305 62.022 62.300 0.044 0.000 1.097 658 V CB -0.073 31.764 31.823 0.024 0.000 1.008 658 V HN 0.339 nan 8.190 nan 0.000 0.463 659 V N 1.524 121.500 119.914 0.104 0.000 2.363 659 V HA -0.270 3.847 4.120 -0.006 0.000 0.254 659 V C 2.200 178.447 176.094 0.255 0.000 1.074 659 V CA 2.772 65.180 62.300 0.180 0.000 1.069 659 V CB -0.682 31.246 31.823 0.175 0.000 0.659 659 V HN 0.707 nan 8.190 nan 0.000 0.455 660 K N -1.011 119.517 120.400 0.212 0.000 2.455 660 K HA 0.305 4.622 4.320 -0.006 0.000 0.206 660 K C -0.294 176.362 176.600 0.093 0.000 1.027 660 K CA -0.158 56.266 56.287 0.228 0.000 1.113 660 K CB 1.116 33.772 32.500 0.260 0.000 0.850 660 K HN 0.258 nan 8.250 nan 0.000 0.503 661 V N 1.281 121.229 119.914 0.056 0.000 2.644 661 V HA 0.296 4.412 4.120 -0.006 0.000 0.295 661 V C 1.040 177.144 176.094 0.016 0.000 1.053 661 V CA -0.932 61.388 62.300 0.033 0.000 0.987 661 V CB 1.353 33.193 31.823 0.028 0.000 1.006 661 V HN 0.333 nan 8.190 nan 0.000 0.472 662 G N 0.377 109.190 108.800 0.021 0.000 2.636 662 G HA2 0.139 4.096 3.960 -0.006 0.000 0.246 662 G HA3 0.139 4.096 3.960 -0.006 0.000 0.246 662 G C 0.638 175.570 174.900 0.054 0.000 1.216 662 G CA 0.144 45.265 45.100 0.035 0.000 0.854 662 G HN 0.941 nan 8.290 nan 0.000 0.572 663 H N 0.121 119.182 119.070 -0.015 0.000 2.267 663 H HA -0.145 4.407 4.556 -0.006 0.000 0.297 663 H C 2.596 177.925 175.328 0.002 0.000 1.080 663 H CA 2.367 58.409 56.048 -0.010 0.000 1.278 663 H CB 0.021 29.773 29.762 -0.016 0.000 1.365 663 H HN 0.531 nan 8.280 nan 0.000 0.489 664 R N -0.190 120.323 120.500 0.023 0.000 2.096 664 R HA -0.240 4.097 4.340 -0.006 0.000 0.240 664 R C 2.436 178.700 176.300 -0.059 0.000 1.139 664 R CA 2.092 58.172 56.100 -0.032 0.000 0.952 664 R CB -0.219 30.100 30.300 0.031 0.000 0.854 664 R HN 0.390 nan 8.270 nan 0.000 0.436 665 Q N 0.093 119.876 119.800 -0.029 0.000 2.061 665 Q HA -0.118 4.218 4.340 -0.006 0.000 0.204 665 Q C 1.959 177.935 176.000 -0.040 0.000 0.984 665 Q CA 2.147 57.936 55.803 -0.022 0.000 0.846 665 Q CB -0.180 28.556 28.738 -0.002 0.000 0.902 665 Q HN 0.260 nan 8.270 nan 0.000 0.421 666 V N -0.561 119.316 119.914 -0.061 0.000 2.343 666 V HA -0.230 3.887 4.120 -0.006 0.000 0.247 666 V C 2.275 178.321 176.094 -0.081 0.000 1.051 666 V CA 1.561 63.823 62.300 -0.063 0.000 1.036 666 V CB -0.580 31.205 31.823 -0.064 0.000 0.654 666 V HN 0.262 nan 8.190 nan 0.000 0.451 667 V N 0.729 120.547 119.914 -0.159 0.000 2.332 667 V HA -0.268 3.849 4.120 -0.006 0.000 0.248 667 V C 2.343 178.406 176.094 -0.052 0.000 1.055 667 V CA 2.170 64.390 62.300 -0.133 0.000 1.038 667 V CB -0.858 30.835 31.823 -0.217 0.000 0.651 667 V HN 0.586 nan 8.190 nan 0.000 0.450 668 N N -0.162 118.511 118.700 -0.045 0.000 2.120 668 N HA -0.122 4.614 4.740 -0.006 0.000 0.188 668 N C 1.826 177.334 175.510 -0.003 0.000 1.024 668 N CA 1.589 54.629 53.050 -0.016 0.000 0.852 668 N CB -0.315 38.164 38.487 -0.013 0.000 1.003 668 N HN 0.448 nan 8.380 nan 0.000 0.424 669 M N 0.331 119.926 119.600 -0.008 0.000 2.159 669 M HA -0.078 4.399 4.480 -0.006 0.000 0.263 669 M C 1.986 178.292 176.300 0.009 0.000 1.063 669 M CA 1.226 56.526 55.300 -0.000 0.000 1.110 669 M CB -0.212 32.384 32.600 -0.007 0.000 1.374 669 M HN 0.067 nan 8.290 nan 0.000 0.411 670 I N -0.390 120.188 120.570 0.013 0.000 2.202 670 I HA -0.254 3.912 4.170 -0.006 0.000 0.242 670 I C 2.272 178.443 176.117 0.090 0.000 1.091 670 I CA 1.346 62.667 61.300 0.035 0.000 1.368 670 I CB -0.408 37.629 38.000 0.061 0.000 1.058 670 I HN 0.231 nan 8.210 nan 0.000 0.410 671 R N 0.368 120.915 120.500 0.077 0.000 2.285 671 R HA -0.157 4.180 4.340 -0.006 0.000 0.213 671 R C 2.162 178.501 176.300 0.066 0.000 1.068 671 R CA 0.536 56.686 56.100 0.084 0.000 1.004 671 R CB -0.207 30.119 30.300 0.042 0.000 0.873 671 R HN 0.501 nan 8.270 nan 0.000 0.467 672 Q N 0.184 120.015 119.800 0.051 0.000 2.020 672 Q HA -0.094 4.242 4.340 -0.006 0.000 0.198 672 Q C 1.865 177.895 176.000 0.051 0.000 0.974 672 Q CA 1.627 57.453 55.803 0.039 0.000 0.829 672 Q CB -0.159 28.595 28.738 0.025 0.000 0.894 672 Q HN 0.406 nan 8.270 nan 0.000 0.433 673 G N -0.236 108.603 108.800 0.064 0.000 2.653 673 G HA2 0.094 4.051 3.960 -0.006 0.000 0.212 673 G HA3 0.094 4.051 3.960 -0.006 0.000 0.212 673 G C 0.840 175.807 174.900 0.111 0.000 1.138 673 G CA 0.725 45.870 45.100 0.076 0.000 0.782 673 G HN 0.730 nan 8.290 nan 0.000 0.535 674 G N 0.851 109.722 108.800 0.118 0.000 2.565 674 G HA2 -0.365 3.591 3.960 -0.006 0.000 0.295 674 G HA3 -0.365 3.591 3.960 -0.006 0.000 0.295 674 G C 0.951 175.947 174.900 0.160 0.000 1.165 674 G CA 0.344 45.505 45.100 0.102 0.000 0.977 674 G HN 0.373 nan 8.290 nan 0.000 0.546 675 N N 1.731 120.492 118.700 0.103 0.000 2.398 675 N HA 0.140 4.877 4.740 -0.006 0.000 0.188 675 N C 0.179 175.860 175.510 0.285 0.000 1.122 675 N CA 1.160 54.253 53.050 0.072 0.000 0.866 675 N CB 0.341 38.820 38.487 -0.014 0.000 0.970 675 N HN 0.501 nan 8.380 nan 0.000 0.462 676 T N 1.330 116.064 114.554 0.300 0.000 2.792 676 T HA 0.493 4.840 4.350 -0.006 0.000 0.280 676 T C -0.794 174.006 174.700 0.168 0.000 0.990 676 T CA -0.461 61.781 62.100 0.238 0.000 0.960 676 T CB 1.962 70.902 68.868 0.120 0.000 0.939 676 T HN -0.074 nan 8.240 nan 0.000 0.439 677 L N 3.780 125.018 121.223 0.025 0.000 2.482 677 L HA 0.638 4.975 4.340 -0.006 0.000 0.269 677 L C -1.117 175.675 176.870 -0.130 0.000 0.967 677 L CA -0.554 54.173 54.840 -0.188 0.000 0.851 677 L CB 1.718 43.346 42.059 -0.718 0.000 1.242 677 L HN 0.715 nan 8.230 nan 0.000 0.404 678 M N 5.684 125.235 119.600 -0.081 0.000 2.101 678 M HA 0.583 5.059 4.480 -0.006 0.000 0.340 678 M C -1.629 174.626 176.300 -0.075 0.000 1.057 678 M CA -0.534 54.731 55.300 -0.058 0.000 0.984 678 M CB 1.354 33.938 32.600 -0.028 0.000 1.560 678 M HN 0.543 nan 8.290 nan 0.000 0.435 679 V N 5.815 125.677 119.914 -0.087 0.000 2.735 679 V HA 0.571 4.688 4.120 -0.006 0.000 0.310 679 V C -1.266 174.786 176.094 -0.070 0.000 1.061 679 V CA -0.661 61.584 62.300 -0.092 0.000 0.913 679 V CB 2.304 34.039 31.823 -0.147 0.000 1.005 679 V HN 0.883 nan 8.190 nan 0.000 0.428 680 K N 5.471 125.841 120.400 -0.051 0.000 2.206 680 K HA 0.797 5.114 4.320 -0.006 0.000 0.264 680 K C -1.080 175.503 176.600 -0.028 0.000 0.967 680 K CA -0.475 55.791 56.287 -0.034 0.000 0.844 680 K CB 1.839 34.327 32.500 -0.020 0.000 1.099 680 K HN 0.794 nan 8.250 nan 0.000 0.441 681 V N 0.591 120.491 119.914 -0.024 0.000 3.160 681 V HA 0.764 4.881 4.120 -0.006 0.000 0.310 681 V C -0.905 175.204 176.094 0.025 0.000 1.181 681 V CA -0.888 61.413 62.300 0.002 0.000 1.047 681 V CB 1.649 33.452 31.823 -0.034 0.000 1.068 681 V HN 0.559 nan 8.190 nan 0.000 0.441 682 V N 0.282 120.244 119.914 0.080 0.000 2.638 682 V HA 0.710 4.826 4.120 -0.006 0.000 0.306 682 V C -0.463 175.715 176.094 0.139 0.000 1.052 682 V CA -0.593 61.751 62.300 0.072 0.000 0.885 682 V CB 1.606 33.447 31.823 0.031 0.000 0.999 682 V HN 1.272 nan 8.190 nan 0.000 0.424 683 M N 5.416 125.060 119.600 0.074 0.000 2.157 683 M HA 0.750 5.227 4.480 -0.006 0.000 0.354 683 M C -1.624 174.715 176.300 0.066 0.000 1.170 683 M CA -0.385 54.961 55.300 0.076 0.000 1.060 683 M CB 1.469 34.078 32.600 0.015 0.000 1.615 683 M HN 0.680 nan 8.290 nan 0.000 0.460 684 V N 4.115 124.091 119.914 0.103 0.000 2.444 684 V HA 0.532 4.648 4.120 -0.006 0.000 0.294 684 V C -0.248 175.848 176.094 0.004 0.000 1.022 684 V CA -0.655 61.672 62.300 0.044 0.000 0.850 684 V CB 1.716 33.541 31.823 0.004 0.000 0.992 684 V HN 0.905 nan 8.190 nan 0.000 0.426 685 T N 2.133 116.644 114.554 -0.071 0.000 2.809 685 T HA 0.590 4.936 4.350 -0.006 0.000 0.284 685 T C -0.505 173.961 174.700 -0.390 0.000 0.992 685 T CA -0.778 61.207 62.100 -0.192 0.000 0.957 685 T CB 1.517 70.263 68.868 -0.204 0.000 0.942 685 T HN 0.640 nan 8.240 nan 0.000 0.439 686 R N 2.371 122.660 120.500 -0.352 0.000 2.349 686 R HA 0.328 4.664 4.340 -0.006 0.000 0.299 686 R C -0.963 175.052 176.300 -0.474 0.000 1.027 686 R CA -0.582 55.215 56.100 -0.505 0.000 0.958 686 R CB 0.430 30.532 30.300 -0.329 0.000 1.047 686 R HN 0.715 nan 8.270 nan 0.000 0.468 687 H N 5.367 124.266 119.070 -0.285 0.000 2.887 687 H HA 0.286 4.838 4.556 -0.006 0.000 0.300 687 H C -2.204 173.009 175.328 -0.192 0.000 1.038 687 H CA -2.403 53.540 56.048 -0.176 0.000 1.352 687 H CB 1.381 31.065 29.762 -0.129 0.000 1.473 687 H HN 0.515 nan 8.280 nan 0.000 0.503 688 P HA -0.025 nan 4.420 nan 0.000 0.272 688 P C 0.291 177.576 177.300 -0.025 0.000 1.223 688 P CA -0.134 62.936 63.100 -0.050 0.000 0.784 688 P CB 1.761 33.445 31.700 -0.026 0.000 0.923 689 D N 1.766 122.151 120.400 -0.025 0.000 2.354 689 D HA 0.377 5.014 4.640 -0.006 0.000 0.247 689 D C -0.012 176.283 176.300 -0.010 0.000 1.138 689 D CA -0.011 53.980 54.000 -0.015 0.000 0.958 689 D CB 0.802 41.596 40.800 -0.009 0.000 1.144 689 D HN 0.419 nan 8.370 nan 0.000 0.458 690 M N 0.000 119.595 119.600 -0.009 0.000 2.572 690 M HA 0.000 4.477 4.480 -0.006 0.000 0.227 690 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 690 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 690 M HN 0.000 nan 8.290 nan 0.000 0.411