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 1jx7_1_D DATA FIRST_RESID 602 DATA SEQUENCE QKIVIVANGA PYGSESLFNS LRLAIALREQ ESNLDLRLFL XSDAVTAGLR DATA SEQUENCE GQKPGEGYNI QQXLEILTAQ NVPVKLCKTC TDGRGISTLP LIDGVEIGTL DATA SEQUENCE VELAQWTLSA DKVLTF 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 602 Q HA 0.000 nan 4.340 nan 0.000 0.214 602 Q C 0.000 175.978 176.000 -0.036 0.000 1.003 602 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 602 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 603 K N 4.150 124.528 120.400 -0.037 0.000 2.334 603 K HA 0.539 4.859 4.320 -0.000 0.000 0.265 603 K C -0.720 175.854 176.600 -0.042 0.000 1.039 603 K CA -0.234 56.021 56.287 -0.053 0.000 0.920 603 K CB 1.009 33.476 32.500 -0.055 0.000 1.160 603 K HN 0.429 nan 8.250 nan 0.000 0.451 604 I N 2.816 123.358 120.570 -0.046 0.000 2.474 604 I HA 0.345 4.515 4.170 -0.000 0.000 0.294 604 I C -0.486 175.619 176.117 -0.019 0.000 1.005 604 I CA -1.249 60.038 61.300 -0.022 0.000 1.113 604 I CB 2.076 40.070 38.000 -0.010 0.000 1.289 604 I HN 0.151 nan 8.210 nan 0.000 0.436 605 V N 6.912 126.840 119.914 0.024 0.000 2.604 605 V HA 0.484 4.604 4.120 -0.000 0.000 0.305 605 V C -0.191 175.969 176.094 0.110 0.000 1.043 605 V CA -0.520 61.829 62.300 0.083 0.000 0.888 605 V CB 2.212 34.128 31.823 0.155 0.000 0.995 605 V HN 0.452 nan 8.190 nan 0.000 0.429 606 I N 4.641 125.308 120.570 0.162 0.000 2.362 606 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 606 I C -0.748 175.512 176.117 0.238 0.000 0.994 606 I CA -0.756 60.659 61.300 0.191 0.000 1.158 606 I CB 2.004 40.130 38.000 0.211 0.000 1.315 606 I HN 0.252 nan 8.210 nan 0.000 0.451 607 V N 5.927 125.959 119.914 0.197 0.000 2.357 607 V HA 0.631 4.751 4.120 -0.000 0.000 0.284 607 V C 0.251 176.469 176.094 0.208 0.000 1.018 607 V CA -0.454 61.972 62.300 0.211 0.000 0.841 607 V CB 1.465 33.360 31.823 0.119 0.000 0.991 607 V HN 0.819 nan 8.190 nan 0.000 0.437 608 A N 3.640 126.591 122.820 0.218 0.000 2.337 608 A HA 0.710 5.030 4.320 -0.000 0.000 0.329 608 A C 0.335 178.006 177.584 0.145 0.000 1.146 608 A CA -0.486 51.666 52.037 0.193 0.000 0.800 608 A CB 1.097 20.187 19.000 0.150 0.000 1.220 608 A HN 0.768 nan 8.150 nan 0.000 0.472 609 N N 0.805 119.582 118.700 0.128 0.000 2.445 609 N HA 0.173 4.913 4.740 -0.000 0.000 0.204 609 N C 0.982 176.541 175.510 0.081 0.000 1.098 609 N CA 0.781 53.889 53.050 0.097 0.000 0.859 609 N CB 0.399 38.937 38.487 0.084 0.000 1.249 609 N HN 0.827 nan 8.380 nan 0.000 0.462 610 G N 0.150 109.001 108.800 0.086 0.000 2.491 610 G HA2 0.403 4.363 3.960 -0.000 0.000 0.238 610 G HA3 0.403 4.363 3.960 -0.000 0.000 0.238 610 G C -0.181 174.753 174.900 0.057 0.000 1.277 610 G CA -0.011 45.132 45.100 0.071 0.000 0.851 610 G HN 0.324 nan 8.290 nan 0.000 0.573 611 A N 3.693 126.549 122.820 0.059 0.000 2.425 611 A HA 0.601 4.921 4.320 -0.000 0.000 0.249 611 A C -1.887 175.729 177.584 0.054 0.000 1.084 611 A CA -1.083 50.989 52.037 0.060 0.000 0.781 611 A CB 0.293 19.334 19.000 0.069 0.000 1.019 611 A HN 0.536 nan 8.150 nan 0.000 0.490 612 P HA 0.201 nan 4.420 nan 0.000 0.269 612 P C -0.255 177.061 177.300 0.026 0.000 1.209 612 P CA 0.502 63.552 63.100 -0.084 0.000 0.776 612 P CB -0.032 31.608 31.700 -0.100 0.000 0.876 613 Y N 0.392 120.792 120.300 0.166 0.000 3.651 613 Y HA -0.332 4.218 4.550 0.000 0.000 0.418 613 Y C 2.150 178.079 175.900 0.049 0.000 1.085 613 Y CA 2.015 60.151 58.100 0.061 0.000 2.515 613 Y CB -2.676 35.745 38.460 -0.064 0.000 0.884 613 Y HN 0.534 nan 8.280 nan 0.000 0.517 614 G N -0.474 108.439 108.800 0.189 0.000 2.471 614 G HA2 0.236 4.196 3.960 -0.000 0.000 0.219 614 G HA3 0.236 4.196 3.960 -0.000 0.000 0.219 614 G C 0.473 175.439 174.900 0.110 0.000 1.125 614 G CA 1.028 46.202 45.100 0.123 0.000 0.775 614 G HN 0.798 nan 8.290 nan 0.000 0.548 615 S N -2.067 113.709 115.700 0.127 0.000 2.596 615 S HA 0.421 4.891 4.470 -0.000 0.000 0.270 615 S C 0.154 174.845 174.600 0.152 0.000 1.155 615 S CA -0.674 57.597 58.200 0.119 0.000 0.827 615 S CB 1.856 65.111 63.200 0.091 0.000 1.130 615 S HN 0.082 nan 8.310 nan 0.000 0.467 616 E N 1.048 121.335 120.200 0.145 0.000 2.285 616 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 616 E C 1.997 178.654 176.600 0.094 0.000 0.997 616 E CA 1.008 57.514 56.400 0.177 0.000 0.845 616 E CB -0.151 29.658 29.700 0.181 0.000 0.782 616 E HN 0.761 nan 8.360 nan 0.000 0.491 617 S N 2.292 118.029 115.700 0.062 0.000 2.414 617 S HA -0.266 4.204 4.470 -0.000 0.000 0.238 617 S C 2.013 176.580 174.600 -0.056 0.000 1.055 617 S CA 1.222 59.438 58.200 0.026 0.000 1.174 617 S CB -0.782 62.467 63.200 0.083 0.000 1.087 617 S HN 0.273 nan 8.310 nan 0.000 0.428 618 L N 0.406 121.625 121.223 -0.006 0.000 2.042 618 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 618 L C 2.339 179.136 176.870 -0.120 0.000 1.076 618 L CA 2.301 57.117 54.840 -0.041 0.000 0.749 618 L CB -1.341 40.713 42.059 -0.009 0.000 0.893 618 L HN 0.420 nan 8.230 nan 0.000 0.432 619 F N 2.107 121.871 119.950 -0.310 0.000 2.043 619 F HA -0.284 4.243 4.527 -0.000 0.000 0.297 619 F C 2.396 177.932 175.800 -0.441 0.000 1.121 619 F CA 2.156 59.845 58.000 -0.518 0.000 1.199 619 F CB -0.862 37.634 39.000 -0.840 0.000 0.968 619 F HN 0.266 nan 8.300 nan 0.000 0.478 620 N N 0.301 118.595 118.700 -0.677 0.000 2.205 620 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 620 N C 2.003 177.008 175.510 -0.841 0.000 1.015 620 N CA 1.447 54.009 53.050 -0.813 0.000 0.862 620 N CB -0.613 37.520 38.487 -0.590 0.000 0.986 620 N HN 0.320 nan 8.380 nan 0.000 0.429 621 S N 1.344 116.562 115.700 -0.803 0.000 2.356 621 S HA -0.000 4.470 4.470 -0.000 0.000 0.223 621 S C 2.177 176.554 174.600 -0.371 0.000 1.032 621 S CA 0.720 58.495 58.200 -0.709 0.000 1.005 621 S CB -0.256 62.766 63.200 -0.296 0.000 0.867 621 S HN 0.255 nan 8.310 nan 0.000 0.449 622 L N 0.853 121.891 121.223 -0.309 0.000 2.056 622 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 622 L C 2.757 179.472 176.870 -0.258 0.000 1.078 622 L CA 1.218 55.933 54.840 -0.207 0.000 0.749 622 L CB -0.444 41.532 42.059 -0.139 0.000 0.901 622 L HN 0.234 nan 8.230 nan 0.000 0.433 623 R N 0.389 120.626 120.500 -0.439 0.000 2.081 623 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 623 R C 2.274 178.395 176.300 -0.297 0.000 1.131 623 R CA 1.161 57.006 56.100 -0.424 0.000 0.960 623 R CB -0.145 29.717 30.300 -0.731 0.000 0.856 623 R HN 0.285 nan 8.270 nan 0.000 0.436 624 L N 0.228 121.257 121.223 -0.324 0.000 2.376 624 L HA 0.038 4.378 4.340 -0.000 0.000 0.219 624 L C 1.758 178.562 176.870 -0.110 0.000 1.133 624 L CA 1.698 56.417 54.840 -0.201 0.000 0.816 624 L CB -0.579 41.352 42.059 -0.214 0.000 0.933 624 L HN 0.295 nan 8.230 nan 0.000 0.449 625 A N -0.018 122.732 122.820 -0.117 0.000 1.975 625 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 625 A C 2.084 179.635 177.584 -0.055 0.000 1.170 625 A CA 0.703 52.707 52.037 -0.055 0.000 0.656 625 A CB -0.260 18.716 19.000 -0.041 0.000 0.821 625 A HN 0.437 nan 8.150 nan 0.000 0.449 626 I N -0.282 120.242 120.570 -0.077 0.000 2.500 626 I HA -0.160 4.010 4.170 -0.000 0.000 0.252 626 I C 2.853 178.938 176.117 -0.054 0.000 1.142 626 I CA 0.802 62.067 61.300 -0.058 0.000 1.451 626 I CB -0.185 37.778 38.000 -0.062 0.000 1.093 626 I HN 0.326 nan 8.210 nan 0.000 0.430 627 A N 1.119 123.897 122.820 -0.069 0.000 1.873 627 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 627 A C 2.283 179.844 177.584 -0.038 0.000 1.186 627 A CA 1.327 53.331 52.037 -0.056 0.000 0.616 627 A CB -0.813 18.146 19.000 -0.069 0.000 0.823 627 A HN 0.351 nan 8.150 nan 0.000 0.442 628 L N -1.188 120.014 121.223 -0.035 0.000 2.083 628 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 628 L C 2.756 179.611 176.870 -0.024 0.000 1.083 628 L CA 0.952 55.778 54.840 -0.023 0.000 0.752 628 L CB -0.395 41.656 42.059 -0.013 0.000 0.899 628 L HN 0.274 nan 8.230 nan 0.000 0.433 629 R N 0.391 120.874 120.500 -0.027 0.000 2.235 629 R HA -0.095 4.245 4.340 -0.000 0.000 0.213 629 R C 1.782 178.068 176.300 -0.022 0.000 1.059 629 R CA 1.075 57.160 56.100 -0.026 0.000 0.997 629 R CB -0.036 30.248 30.300 -0.027 0.000 0.884 629 R HN 0.536 nan 8.270 nan 0.000 0.462 630 E N -0.721 119.465 120.200 -0.022 0.000 2.099 630 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 630 E C 1.951 178.541 176.600 -0.017 0.000 0.962 630 E CA 0.084 56.473 56.400 -0.018 0.000 0.826 630 E CB 0.032 29.720 29.700 -0.019 0.000 0.788 630 E HN 0.224 nan 8.360 nan 0.000 0.461 631 Q N 0.693 120.483 119.800 -0.017 0.000 2.061 631 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 631 Q C 0.427 176.418 176.000 -0.014 0.000 0.984 631 Q CA 0.987 56.781 55.803 -0.015 0.000 0.846 631 Q CB 0.111 28.840 28.738 -0.015 0.000 0.902 631 Q HN 0.124 nan 8.270 nan 0.000 0.421 632 E N 0.469 120.660 120.200 -0.016 0.000 2.267 632 E HA 0.110 4.460 4.350 -0.000 0.000 0.241 632 E C 0.142 176.731 176.600 -0.019 0.000 0.950 632 E CA -0.130 56.260 56.400 -0.017 0.000 0.776 632 E CB 1.193 30.883 29.700 -0.018 0.000 1.207 632 E HN 0.048 nan 8.360 nan 0.000 0.436 633 S N 2.615 118.305 115.700 -0.017 0.000 2.469 633 S HA -0.069 4.401 4.470 -0.000 0.000 0.238 633 S C 0.630 175.218 174.600 -0.019 0.000 0.998 633 S CA 0.756 58.946 58.200 -0.017 0.000 0.957 633 S CB 0.071 63.262 63.200 -0.014 0.000 0.764 633 S HN 0.284 nan 8.310 nan 0.000 0.514 634 N N 1.758 120.446 118.700 -0.020 0.000 2.806 634 N HA 0.290 5.030 4.740 -0.000 0.000 0.315 634 N C -0.728 174.767 175.510 -0.026 0.000 1.738 634 N CA -0.119 52.918 53.050 -0.022 0.000 0.993 634 N CB 0.961 39.437 38.487 -0.018 0.000 1.324 634 N HN 0.533 nan 8.380 nan 0.000 0.493 635 L N -1.745 119.460 121.223 -0.031 0.000 2.354 635 L HA 0.637 4.977 4.340 -0.000 0.000 0.264 635 L C -0.819 176.021 176.870 -0.050 0.000 1.008 635 L CA -0.669 54.149 54.840 -0.036 0.000 0.819 635 L CB 2.724 44.764 42.059 -0.032 0.000 1.339 635 L HN -0.165 nan 8.230 nan 0.000 0.420 636 D N 3.736 124.099 120.400 -0.062 0.000 2.479 636 D HA 0.242 4.882 4.640 -0.000 0.000 0.218 636 D C -1.168 175.066 176.300 -0.109 0.000 1.131 636 D CA -0.224 53.721 54.000 -0.092 0.000 0.916 636 D CB 1.109 41.849 40.800 -0.100 0.000 1.022 636 D HN 0.454 nan 8.370 nan 0.000 0.515 637 L N 4.085 125.246 121.223 -0.104 0.000 2.295 637 L HA 0.479 4.819 4.340 -0.000 0.000 0.285 637 L C -0.652 176.128 176.870 -0.150 0.000 1.035 637 L CA -0.311 54.472 54.840 -0.095 0.000 0.806 637 L CB 1.046 43.073 42.059 -0.054 0.000 1.214 637 L HN 0.199 nan 8.230 nan 0.000 0.426 638 R N 4.752 125.150 120.500 -0.169 0.000 2.628 638 R HA 0.661 5.001 4.340 -0.000 0.000 0.288 638 R C -1.634 174.675 176.300 0.015 0.000 0.980 638 R CA -0.939 54.997 56.100 -0.273 0.000 0.891 638 R CB 2.074 31.881 30.300 -0.822 0.000 1.188 638 R HN 0.484 nan 8.270 nan 0.000 0.450 639 L N 2.896 124.206 121.223 0.145 0.000 2.341 639 L HA 0.526 4.866 4.340 -0.000 0.000 0.278 639 L C -1.459 175.693 176.870 0.470 0.000 1.005 639 L CA -0.412 54.592 54.840 0.273 0.000 0.818 639 L CB 1.327 43.469 42.059 0.138 0.000 1.259 639 L HN 0.520 nan 8.230 nan 0.000 0.418 640 F N 4.935 125.062 119.950 0.296 0.000 2.518 640 F HA 0.655 5.182 4.527 0.000 0.000 0.323 640 F C -1.005 174.855 175.800 0.101 0.000 1.129 640 F CA -0.530 57.582 58.000 0.186 0.000 0.920 640 F CB 1.145 40.210 39.000 0.110 0.000 1.160 640 F HN 0.247 nan 8.300 nan 0.000 0.440 644 D N 2.355 122.781 120.400 0.042 0.000 2.265 644 D HA 0.063 4.703 4.640 -0.000 0.000 0.208 644 D C 1.592 177.917 176.300 0.041 0.000 0.977 644 D CA 1.245 55.270 54.000 0.042 0.000 0.871 644 D CB -0.402 40.426 40.800 0.046 0.000 0.925 644 D HN 0.457 nan 8.370 nan 0.000 0.485 645 A N 0.365 123.210 122.820 0.042 0.000 2.067 645 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 645 A C 2.327 179.922 177.584 0.017 0.000 1.158 645 A CA 0.573 52.631 52.037 0.035 0.000 0.661 645 A CB -0.580 18.448 19.000 0.048 0.000 0.801 645 A HN 0.168 nan 8.150 nan 0.000 0.452 646 V N 0.750 120.671 119.914 0.012 0.000 2.392 646 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 646 V C 2.940 179.035 176.094 0.002 0.000 1.059 646 V CA 2.457 64.752 62.300 -0.009 0.000 1.051 646 V CB -1.032 30.786 31.823 -0.010 0.000 0.658 646 V HN 0.863 nan 8.190 nan 0.000 0.455 647 T N -1.853 112.713 114.554 0.021 0.000 3.098 647 T HA -0.002 4.348 4.350 -0.000 0.000 0.266 647 T C 1.668 176.396 174.700 0.046 0.000 1.145 647 T CA 0.990 63.110 62.100 0.034 0.000 1.092 647 T CB -0.290 68.606 68.868 0.047 0.000 0.908 647 T HN 0.458 nan 8.240 nan 0.000 0.526 648 A N 1.228 124.069 122.820 0.036 0.000 2.172 648 A HA 0.357 4.677 4.320 -0.000 0.000 0.216 648 A C 2.459 180.063 177.584 0.034 0.000 1.154 648 A CA 0.965 53.024 52.037 0.036 0.000 0.701 648 A CB -1.138 17.864 19.000 0.004 0.000 0.789 648 A HN 0.605 nan 8.150 nan 0.000 0.465 649 G N -0.667 108.145 108.800 0.019 0.000 2.712 649 G HA2 0.238 4.198 3.960 -0.000 0.000 0.212 649 G HA3 0.238 4.198 3.960 -0.000 0.000 0.212 649 G C 0.644 175.558 174.900 0.023 0.000 1.142 649 G CA -0.256 44.852 45.100 0.012 0.000 0.789 649 G HN 0.422 nan 8.290 nan 0.000 0.535 650 L N 0.403 121.646 121.223 0.033 0.000 2.483 650 L HA 0.198 4.538 4.340 -0.000 0.000 0.275 650 L C 1.234 178.127 176.870 0.038 0.000 1.220 650 L CA -0.303 54.557 54.840 0.033 0.000 0.833 650 L CB 0.506 42.588 42.059 0.038 0.000 1.102 650 L HN 0.149 nan 8.230 nan 0.000 0.490 651 R N 0.787 121.305 120.500 0.029 0.000 2.541 651 R HA 0.391 4.731 4.340 -0.000 0.000 0.254 651 R C 0.700 177.016 176.300 0.027 0.000 1.130 651 R CA 0.291 56.408 56.100 0.029 0.000 1.152 651 R CB 0.893 31.205 30.300 0.020 0.000 1.222 651 R HN 0.786 nan 8.270 nan 0.000 0.579 652 G N 1.004 109.818 108.800 0.023 0.000 2.160 652 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.251 652 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.251 652 G C -0.389 174.517 174.900 0.010 0.000 1.008 652 G CA 0.361 45.469 45.100 0.013 0.000 0.724 652 G HN 0.588 nan 8.290 nan 0.000 0.514 653 Q N -0.032 119.785 119.800 0.030 0.000 2.348 653 Q HA 0.392 4.732 4.340 -0.000 0.000 0.251 653 Q C 0.155 176.149 176.000 -0.009 0.000 1.113 653 Q CA 0.181 55.999 55.803 0.025 0.000 0.902 653 Q CB 0.294 29.104 28.738 0.119 0.000 1.333 653 Q HN 0.519 nan 8.270 nan 0.000 0.457 654 K N 1.646 122.012 120.400 -0.057 0.000 2.499 654 K HA 0.411 4.731 4.320 -0.000 0.000 0.215 654 K C -2.741 173.786 176.600 -0.122 0.000 1.041 654 K CA -1.603 54.645 56.287 -0.065 0.000 1.031 654 K CB 0.404 32.877 32.500 -0.045 0.000 1.479 654 K HN 0.153 nan 8.250 nan 0.000 0.518 655 P HA 0.231 nan 4.420 nan 0.000 0.280 655 P C 0.567 177.772 177.300 -0.157 0.000 1.244 655 P CA -0.621 62.328 63.100 -0.250 0.000 0.784 655 P CB 1.606 33.087 31.700 -0.364 0.000 0.913 656 G N 1.318 110.029 108.800 -0.148 0.000 3.042 656 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.212 656 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.212 656 G C 0.666 175.504 174.900 -0.103 0.000 1.166 656 G CA 0.014 45.052 45.100 -0.103 0.000 0.767 656 G HN 0.566 nan 8.290 nan 0.000 0.546 657 E N -0.359 119.757 120.200 -0.140 0.000 3.388 657 E HA 0.407 4.757 4.350 -0.000 0.000 0.390 657 E C 1.756 178.283 176.600 -0.123 0.000 0.432 657 E CA 0.321 56.640 56.400 -0.135 0.000 2.109 657 E CB 0.193 29.787 29.700 -0.177 0.000 2.195 657 E HN 0.111 nan 8.360 nan 0.000 0.488 658 G N -0.283 108.411 108.800 -0.176 0.000 3.380 658 G HA2 0.081 4.041 3.960 -0.000 0.000 0.188 658 G HA3 0.081 4.041 3.960 -0.000 0.000 0.188 658 G C -0.515 174.319 174.900 -0.111 0.000 1.892 658 G CA 0.274 45.294 45.100 -0.133 0.000 0.912 658 G HN 0.536 nan 8.290 nan 0.000 0.609 659 Y N 0.546 120.765 120.300 -0.134 0.000 2.702 659 Y HA 0.335 4.885 4.550 0.000 0.000 0.336 659 Y C 0.049 175.976 175.900 0.046 0.000 1.235 659 Y CA -1.221 56.810 58.100 -0.115 0.000 1.492 659 Y CB 0.269 38.468 38.460 -0.436 0.000 1.308 659 Y HN 0.259 nan 8.280 nan 0.000 0.589 660 N N 4.758 123.621 118.700 0.271 0.000 2.511 660 N HA 0.205 4.945 4.740 -0.000 0.000 0.249 660 N C 0.317 175.997 175.510 0.283 0.000 0.971 660 N CA -0.387 52.820 53.050 0.262 0.000 0.938 660 N CB 0.593 39.168 38.487 0.146 0.000 1.131 660 N HN 0.992 nan 8.380 nan 0.000 0.505 661 I N 2.194 122.943 120.570 0.299 0.000 2.567 661 I HA -0.269 3.901 4.170 -0.000 0.000 0.257 661 I C 2.352 178.538 176.117 0.116 0.000 1.184 661 I CA 0.874 62.255 61.300 0.136 0.000 1.451 661 I CB 0.097 38.029 38.000 -0.115 0.000 1.089 661 I HN 0.648 nan 8.210 nan 0.000 0.441 662 Q N 1.078 120.967 119.800 0.148 0.000 2.046 662 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 662 Q C 1.532 177.579 176.000 0.079 0.000 0.975 662 Q CA 1.014 56.877 55.803 0.100 0.000 0.836 662 Q CB 0.040 28.836 28.738 0.096 0.000 0.896 662 Q HN 0.491 nan 8.270 nan 0.000 0.428 666 E N 1.106 121.322 120.200 0.027 0.000 2.107 666 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 666 E C 1.950 178.560 176.600 0.017 0.000 0.982 666 E CA 1.286 57.699 56.400 0.022 0.000 0.809 666 E CB 0.240 29.956 29.700 0.026 0.000 0.756 666 E HN 0.468 nan 8.360 nan 0.000 0.459 667 I N 0.982 121.563 120.570 0.017 0.000 2.454 667 I HA -0.250 3.920 4.170 -0.000 0.000 0.254 667 I C 2.099 178.218 176.117 0.002 0.000 1.156 667 I CA 0.912 62.219 61.300 0.011 0.000 1.433 667 I CB -0.113 37.894 38.000 0.012 0.000 1.082 667 I HN 0.120 nan 8.210 nan 0.000 0.432 668 L N -0.079 121.145 121.223 0.002 0.000 2.102 668 L HA -0.107 4.233 4.340 -0.000 0.000 0.202 668 L C 2.839 179.708 176.870 -0.002 0.000 1.076 668 L CA 1.576 56.414 54.840 -0.004 0.000 0.761 668 L CB -0.824 41.232 42.059 -0.005 0.000 0.921 668 L HN 0.316 nan 8.230 nan 0.000 0.444 669 T N -1.995 112.562 114.554 0.004 0.000 2.788 669 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 669 T C 1.917 176.619 174.700 0.004 0.000 1.044 669 T CA 1.001 63.105 62.100 0.006 0.000 1.139 669 T CB -0.510 68.365 68.868 0.012 0.000 0.867 669 T HN 0.283 nan 8.240 nan 0.000 0.454 670 A N 1.612 124.435 122.820 0.004 0.000 2.024 670 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 670 A C 2.125 179.708 177.584 -0.001 0.000 1.164 670 A CA 1.140 53.179 52.037 0.003 0.000 0.643 670 A CB -0.593 18.410 19.000 0.005 0.000 0.806 670 A HN 0.696 nan 8.150 nan 0.000 0.451 671 Q N -0.243 119.554 119.800 -0.005 0.000 2.217 671 Q HA 0.110 4.450 4.340 -0.000 0.000 0.226 671 Q C -0.584 175.407 176.000 -0.015 0.000 0.875 671 Q CA -0.325 55.471 55.803 -0.010 0.000 0.974 671 Q CB 0.100 28.830 28.738 -0.013 0.000 1.079 671 Q HN 0.658 nan 8.270 nan 0.000 0.463 672 N N -0.397 118.295 118.700 -0.012 0.000 2.725 672 N HA -0.141 4.599 4.740 -0.000 0.000 0.249 672 N C -0.825 174.668 175.510 -0.029 0.000 1.103 672 N CA 0.613 53.653 53.050 -0.016 0.000 0.707 672 N CB -1.626 36.849 38.487 -0.019 0.000 1.043 672 N HN 0.073 nan 8.380 nan 0.000 0.553 673 V N 1.095 120.993 119.914 -0.025 0.000 2.368 673 V HA 0.239 4.359 4.120 -0.000 0.000 0.266 673 V C -1.773 174.307 176.094 -0.024 0.000 1.045 673 V CA -1.298 60.978 62.300 -0.039 0.000 0.899 673 V CB 1.086 32.892 31.823 -0.028 0.000 1.006 673 V HN -0.067 nan 8.190 nan 0.000 0.470 674 P HA 0.077 nan 4.420 nan 0.000 0.262 674 P C -0.589 176.770 177.300 0.099 0.000 1.199 674 P CA 0.285 63.397 63.100 0.019 0.000 0.763 674 P CB 0.436 32.102 31.700 -0.056 0.000 0.790 675 V N 5.721 125.702 119.914 0.111 0.000 2.349 675 V HA 0.271 4.391 4.120 -0.000 0.000 0.284 675 V C 0.118 176.245 176.094 0.055 0.000 1.014 675 V CA -0.524 61.833 62.300 0.094 0.000 0.826 675 V CB 1.199 33.044 31.823 0.037 0.000 1.009 675 V HN 0.364 nan 8.190 nan 0.000 0.431 676 K N 5.150 125.555 120.400 0.008 0.000 2.221 676 K HA 0.659 4.979 4.320 -0.000 0.000 0.258 676 K C -0.868 175.363 176.600 -0.614 0.000 0.944 676 K CA -0.525 55.608 56.287 -0.256 0.000 0.823 676 K CB 2.730 35.057 32.500 -0.287 0.000 1.113 676 K HN 0.488 nan 8.250 nan 0.000 0.431 677 L N 1.789 122.748 121.223 -0.440 0.000 2.282 677 L HA 0.300 4.640 4.340 -0.000 0.000 0.288 677 L C 0.480 177.115 176.870 -0.391 0.000 1.033 677 L CA -1.020 53.587 54.840 -0.389 0.000 0.807 677 L CB 1.653 43.607 42.059 -0.175 0.000 1.209 677 L HN 0.646 nan 8.230 nan 0.000 0.423 678 C N 3.779 122.876 119.300 -0.338 0.000 2.590 678 C HA -0.040 4.420 4.460 -0.000 0.000 0.411 678 C C 1.925 176.908 174.990 -0.012 0.000 1.420 678 C CA -0.273 58.732 59.018 -0.021 0.000 1.643 678 C CB 0.010 27.860 27.740 0.182 0.000 2.528 678 C HN 0.968 nan 8.230 nan 0.000 0.606 679 K N 3.562 123.972 120.400 0.017 0.000 2.032 679 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 679 K C 2.090 178.696 176.600 0.010 0.000 1.048 679 K CA 2.940 59.230 56.287 0.005 0.000 0.927 679 K CB -0.536 31.971 32.500 0.012 0.000 0.712 679 K HN 0.923 nan 8.250 nan 0.000 0.441 680 T N -2.279 112.288 114.554 0.022 0.000 2.951 680 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 680 T C 2.236 176.947 174.700 0.017 0.000 1.073 680 T CA 1.108 63.218 62.100 0.017 0.000 1.134 680 T CB -0.950 67.929 68.868 0.018 0.000 0.884 680 T HN 0.263 nan 8.240 nan 0.000 0.479 681 C N 2.662 121.976 119.300 0.023 0.000 2.466 681 C HA 0.014 4.474 4.460 -0.000 0.000 0.278 681 C C 3.292 178.288 174.990 0.009 0.000 1.288 681 C CA 1.216 60.247 59.018 0.021 0.000 1.722 681 C CB -1.329 26.429 27.740 0.030 0.000 2.017 681 C HN 0.834 nan 8.230 nan 0.000 0.488 682 T N -1.242 113.312 114.554 -0.001 0.000 2.951 682 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 682 T C 1.186 175.886 174.700 -0.000 0.000 1.073 682 T CA 1.571 63.668 62.100 -0.005 0.000 1.134 682 T CB -0.379 68.478 68.868 -0.019 0.000 0.884 682 T HN 0.419 nan 8.240 nan 0.000 0.479 683 D N 1.853 122.254 120.400 0.002 0.000 2.117 683 D HA 0.009 4.649 4.640 -0.000 0.000 0.198 683 D C 2.432 178.735 176.300 0.005 0.000 0.982 683 D CA 1.429 55.431 54.000 0.003 0.000 0.828 683 D CB -0.789 40.013 40.800 0.004 0.000 0.967 683 D HN 0.577 nan 8.370 nan 0.000 0.464 684 G N 0.910 109.715 108.800 0.008 0.000 2.443 684 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 684 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 684 G C 1.561 176.467 174.900 0.009 0.000 1.131 684 G CA 0.227 45.332 45.100 0.009 0.000 0.775 684 G HN 0.222 nan 8.290 nan 0.000 0.547 685 R N -0.214 120.292 120.500 0.010 0.000 2.265 685 R HA 0.202 4.542 4.340 -0.000 0.000 0.194 685 R C 1.492 177.798 176.300 0.009 0.000 0.931 685 R CA 0.672 56.779 56.100 0.011 0.000 1.032 685 R CB 0.051 30.359 30.300 0.013 0.000 0.980 685 R HN 0.407 nan 8.270 nan 0.000 0.497 686 G N 1.831 110.635 108.800 0.006 0.000 2.171 686 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.238 686 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.238 686 G C 0.332 175.234 174.900 0.005 0.000 1.039 686 G CA -0.100 45.003 45.100 0.005 0.000 0.759 686 G HN 0.237 nan 8.290 nan 0.000 0.501 687 I N 0.618 121.190 120.570 0.004 0.000 3.941 687 I HA 0.155 4.325 4.170 -0.000 0.000 0.321 687 I C 2.301 178.417 176.117 -0.002 0.000 1.284 687 I CA 1.499 62.800 61.300 0.002 0.000 1.226 687 I CB 0.389 38.391 38.000 0.003 0.000 1.045 687 I HN 0.151 nan 8.210 nan 0.000 0.420 688 S N -0.023 115.675 115.700 -0.003 0.000 2.419 688 S HA -0.157 4.313 4.470 -0.000 0.000 0.233 688 S C 2.027 176.625 174.600 -0.002 0.000 1.016 688 S CA 1.874 60.071 58.200 -0.005 0.000 0.974 688 S CB -0.435 62.763 63.200 -0.004 0.000 0.786 688 S HN 0.666 nan 8.310 nan 0.000 0.492 689 T N -0.888 113.666 114.554 -0.000 0.000 3.022 689 T HA 0.361 4.711 4.350 -0.000 0.000 0.250 689 T C 0.509 175.210 174.700 0.002 0.000 1.060 689 T CA -0.226 61.875 62.100 0.001 0.000 1.013 689 T CB -0.238 68.631 68.868 0.002 0.000 0.982 689 T HN 0.111 nan 8.240 nan 0.000 0.508 690 L N 1.682 122.906 121.223 0.003 0.000 2.466 690 L HA 0.403 4.743 4.340 -0.000 0.000 0.257 690 L C -2.252 174.620 176.870 0.004 0.000 1.189 690 L CA -2.477 52.366 54.840 0.004 0.000 0.813 690 L CB 0.177 42.239 42.059 0.006 0.000 1.118 690 L HN -0.036 nan 8.230 nan 0.000 0.471 691 P HA 0.103 nan 4.420 nan 0.000 0.269 691 P C -0.729 176.576 177.300 0.008 0.000 1.252 691 P CA -0.098 63.006 63.100 0.007 0.000 0.780 691 P CB 0.316 32.021 31.700 0.007 0.000 0.829 692 L N 4.033 125.260 121.223 0.007 0.000 2.439 692 L HA 0.379 4.719 4.340 -0.000 0.000 0.259 692 L C 1.135 178.011 176.870 0.011 0.000 1.129 692 L CA -0.737 54.107 54.840 0.007 0.000 0.803 692 L CB 0.486 42.545 42.059 0.001 0.000 1.161 692 L HN 0.325 nan 8.230 nan 0.000 0.462 693 I N 0.784 121.362 120.570 0.013 0.000 3.060 693 I HA -0.113 4.057 4.170 -0.000 0.000 0.285 693 I C 1.342 177.468 176.117 0.014 0.000 1.190 693 I CA -0.155 61.155 61.300 0.017 0.000 1.363 693 I CB 0.417 38.430 38.000 0.022 0.000 1.396 693 I HN 0.634 nan 8.210 nan 0.000 0.607 694 D N 3.363 123.772 120.400 0.016 0.000 2.797 694 D HA -0.260 4.380 4.640 -0.000 0.000 0.222 694 D C 1.598 177.906 176.300 0.014 0.000 1.070 694 D CA 2.395 56.404 54.000 0.014 0.000 0.926 694 D CB -0.386 40.423 40.800 0.015 0.000 1.136 694 D HN 0.826 nan 8.370 nan 0.000 0.487 695 G N -0.953 107.855 108.800 0.015 0.000 3.337 695 G HA2 0.289 4.249 3.960 -0.000 0.000 0.246 695 G HA3 0.289 4.249 3.960 -0.000 0.000 0.246 695 G C -0.154 174.757 174.900 0.019 0.000 1.131 695 G CA -0.225 44.885 45.100 0.017 0.000 0.773 695 G HN 0.180 nan 8.290 nan 0.000 0.544 696 V N 1.104 121.026 119.914 0.013 0.000 2.455 696 V HA 0.320 4.440 4.120 -0.000 0.000 0.273 696 V C -0.101 175.993 176.094 -0.001 0.000 1.045 696 V CA -0.098 62.205 62.300 0.005 0.000 0.976 696 V CB 1.021 32.843 31.823 -0.002 0.000 0.993 696 V HN 0.327 nan 8.190 nan 0.000 0.475 697 E N 3.551 123.747 120.200 -0.006 0.000 2.336 697 E HA 0.566 4.916 4.350 -0.000 0.000 0.267 697 E C -0.939 175.634 176.600 -0.046 0.000 0.906 697 E CA -0.931 55.463 56.400 -0.010 0.000 0.781 697 E CB 2.661 32.371 29.700 0.017 0.000 1.261 697 E HN 0.529 nan 8.360 nan 0.000 0.436 698 I N 1.897 122.442 120.570 -0.041 0.000 2.416 698 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 698 I C 0.612 176.691 176.117 -0.064 0.000 1.051 698 I CA 0.179 61.439 61.300 -0.067 0.000 1.375 698 I CB 0.720 38.697 38.000 -0.039 0.000 1.407 698 I HN 0.494 nan 8.210 nan 0.000 0.516 699 G N 3.837 112.563 108.800 -0.124 0.000 2.932 699 G HA2 0.753 4.713 3.960 -0.000 0.000 0.283 699 G HA3 0.753 4.713 3.960 -0.000 0.000 0.283 699 G C -0.677 174.248 174.900 0.042 0.000 1.336 699 G CA -0.383 44.681 45.100 -0.060 0.000 1.056 699 G HN 0.539 nan 8.290 nan 0.000 0.522 700 T N -2.284 112.337 114.554 0.113 0.000 2.926 700 T HA 0.447 4.797 4.350 -0.000 0.000 0.289 700 T C 1.088 175.817 174.700 0.050 0.000 1.054 700 T CA -0.620 61.537 62.100 0.095 0.000 1.015 700 T CB 1.687 70.559 68.868 0.008 0.000 1.167 700 T HN 0.294 nan 8.240 nan 0.000 0.526 701 L N 1.439 122.643 121.223 -0.032 0.000 2.017 701 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 701 L C 2.661 179.383 176.870 -0.246 0.000 1.073 701 L CA 1.593 56.320 54.840 -0.188 0.000 0.745 701 L CB -0.720 41.274 42.059 -0.109 0.000 0.894 701 L HN 0.731 nan 8.230 nan 0.000 0.432 702 V N -0.149 119.676 119.914 -0.149 0.000 2.317 702 V HA -0.389 3.731 4.120 -0.000 0.000 0.251 702 V C 2.564 178.546 176.094 -0.186 0.000 1.065 702 V CA 2.251 64.472 62.300 -0.132 0.000 1.049 702 V CB -0.684 31.094 31.823 -0.075 0.000 0.651 702 V HN 0.624 nan 8.190 nan 0.000 0.450 703 E N -0.402 119.655 120.200 -0.239 0.000 2.106 703 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 703 E C 2.302 178.490 176.600 -0.686 0.000 0.984 703 E CA 1.193 57.373 56.400 -0.367 0.000 0.806 703 E CB -0.099 29.397 29.700 -0.341 0.000 0.750 703 E HN 0.578 nan 8.360 nan 0.000 0.458 704 L N 0.309 121.060 121.223 -0.787 0.000 2.056 704 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 704 L C 2.479 179.117 176.870 -0.387 0.000 1.078 704 L CA 1.325 55.640 54.840 -0.875 0.000 0.749 704 L CB -0.450 40.849 42.059 -1.267 0.000 0.901 704 L HN 0.245 nan 8.230 nan 0.000 0.433 705 A N -0.484 122.158 122.820 -0.296 0.000 1.940 705 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 705 A C 2.050 179.594 177.584 -0.067 0.000 1.176 705 A CA 1.814 53.761 52.037 -0.150 0.000 0.631 705 A CB -0.420 18.505 19.000 -0.124 0.000 0.814 705 A HN 0.644 nan 8.150 nan 0.000 0.446 706 Q N -1.781 117.982 119.800 -0.061 0.000 2.083 706 Q HA -0.165 4.175 4.340 -0.000 0.000 0.198 706 Q C 1.975 178.095 176.000 0.201 0.000 0.969 706 Q CA 1.258 57.094 55.803 0.055 0.000 0.838 706 Q CB -0.232 28.547 28.738 0.067 0.000 0.900 706 Q HN 0.857 nan 8.270 nan 0.000 0.436 707 W N 1.145 122.422 121.300 -0.039 0.000 2.358 707 W HA -0.111 4.549 4.660 -0.000 0.000 0.303 707 W C 2.325 178.823 176.519 -0.034 0.000 1.208 707 W CA 1.286 58.617 57.345 -0.023 0.000 1.274 707 W CB -1.162 28.291 29.460 -0.011 0.000 1.138 707 W HN 0.115 nan 8.180 nan 0.000 0.515 708 T N 0.982 115.644 114.554 0.179 0.000 2.788 708 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 708 T C 2.101 176.832 174.700 0.050 0.000 1.044 708 T CA 1.323 63.469 62.100 0.076 0.000 1.139 708 T CB -0.599 68.273 68.868 0.006 0.000 0.867 708 T HN 0.032 nan 8.240 nan 0.000 0.454 709 L N 1.377 122.630 121.223 0.049 0.000 2.093 709 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 709 L C 2.507 179.398 176.870 0.036 0.000 1.085 709 L CA 1.277 56.136 54.840 0.032 0.000 0.755 709 L CB -0.330 41.744 42.059 0.025 0.000 0.904 709 L HN 0.347 nan 8.230 nan 0.000 0.435 710 S N -1.311 114.423 115.700 0.056 0.000 2.577 710 S HA 0.347 4.817 4.470 -0.000 0.000 0.219 710 S C 0.672 175.283 174.600 0.018 0.000 0.962 710 S CA -0.189 58.032 58.200 0.036 0.000 0.921 710 S CB 0.023 63.248 63.200 0.042 0.000 0.789 710 S HN 0.182 nan 8.310 nan 0.000 0.497 711 A N 1.194 124.029 122.820 0.025 0.000 2.264 711 A HA 0.609 4.929 4.320 -0.000 0.000 0.304 711 A C 0.425 178.010 177.584 0.000 0.000 1.100 711 A CA -0.467 51.574 52.037 0.008 0.000 0.839 711 A CB 0.488 19.502 19.000 0.023 0.000 1.121 711 A HN 0.217 nan 8.150 nan 0.000 0.496 712 D N -0.392 120.003 120.400 -0.008 0.000 2.262 712 D HA 0.100 4.740 4.640 -0.000 0.000 0.212 712 D C 0.253 176.548 176.300 -0.009 0.000 0.964 712 D CA 1.347 55.342 54.000 -0.009 0.000 0.875 712 D CB 0.187 40.979 40.800 -0.013 0.000 0.996 712 D HN 0.676 nan 8.370 nan 0.000 0.497 713 K N -0.484 119.910 120.400 -0.009 0.000 2.508 713 K HA 0.647 4.967 4.320 -0.000 0.000 0.260 713 K C -1.425 175.170 176.600 -0.007 0.000 0.949 713 K CA -0.889 55.391 56.287 -0.012 0.000 0.834 713 K CB 2.748 35.239 32.500 -0.015 0.000 1.365 713 K HN -0.283 nan 8.250 nan 0.000 0.437 714 V N 2.563 122.466 119.914 -0.017 0.000 2.525 714 V HA 0.312 4.432 4.120 -0.000 0.000 0.299 714 V C -1.217 174.843 176.094 -0.057 0.000 1.034 714 V CA -0.859 61.433 62.300 -0.013 0.000 0.863 714 V CB 1.354 33.173 31.823 -0.007 0.000 0.999 714 V HN 0.581 nan 8.190 nan 0.000 0.423 715 L N 4.736 125.920 121.223 -0.064 0.000 2.295 715 L HA 0.738 5.078 4.340 -0.000 0.000 0.285 715 L C 0.496 177.209 176.870 -0.262 0.000 1.035 715 L CA 0.101 54.821 54.840 -0.200 0.000 0.806 715 L CB 1.944 43.920 42.059 -0.139 0.000 1.214 715 L HN 0.833 nan 8.230 nan 0.000 0.426 716 T N -0.320 113.976 114.554 -0.430 0.000 2.809 716 T HA 0.749 5.099 4.350 -0.000 0.000 0.284 716 T C -0.362 174.049 174.700 -0.481 0.000 0.992 716 T CA -0.509 61.409 62.100 -0.303 0.000 0.957 716 T CB 0.576 69.358 68.868 -0.144 0.000 0.942 716 T HN 0.074 nan 8.240 nan 0.000 0.439 717 F N 0.000 119.960 119.950 0.017 0.000 2.286 717 F HA 0.000 4.527 4.527 0.000 0.000 0.279 717 F CA 0.000 58.005 58.000 0.009 0.000 1.383 717 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 717 F HN 0.000 nan 8.300 nan 0.000 0.574