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 1tfo_1_A DATA FIRST_RESID 595 DATA SEQUENCE LDSGRFSRKQ LDKKYKHAGD FGISDTKKNR ETLTKFRDAI EEHLSDKDTV DATA SEQUENCE EKGTYRREKG SKVYFNPNTM NVVIIKSNGE FLSGWKINPD ADNGRIYLET DATA SEQUENCE GEL 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 595 L HA 0.000 nan 4.340 nan 0.000 0.249 595 L C 0.000 176.881 176.870 0.018 0.000 1.165 595 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 595 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 596 D N 2.258 122.687 120.400 0.049 0.000 2.479 596 D HA 0.292 4.932 4.640 -0.000 0.000 0.253 596 D C -0.188 176.157 176.300 0.075 0.000 1.278 596 D CA 0.586 54.636 54.000 0.084 0.000 1.145 596 D CB 0.102 40.944 40.800 0.069 0.000 1.118 596 D HN 0.060 nan 8.370 nan 0.000 0.513 597 S N 0.649 116.411 115.700 0.103 0.000 2.689 597 S HA 0.709 5.179 4.470 -0.000 0.000 0.274 597 S C 0.405 175.074 174.600 0.115 0.000 1.176 597 S CA -0.380 57.869 58.200 0.081 0.000 1.014 597 S CB 1.675 64.906 63.200 0.051 0.000 1.071 597 S HN 0.861 nan 8.310 nan 0.000 0.478 598 G N 3.751 112.592 108.800 0.068 0.000 2.513 598 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.227 598 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.227 598 G C 0.301 175.187 174.900 -0.023 0.000 1.176 598 G CA 0.094 45.215 45.100 0.034 0.000 0.967 598 G HN 0.874 nan 8.290 nan 0.000 0.587 599 R N 0.099 120.503 120.500 -0.160 0.000 2.323 599 R HA 0.450 4.790 4.340 -0.000 0.000 0.198 599 R C 0.286 176.346 176.300 -0.400 0.000 0.988 599 R CA 0.552 56.467 56.100 -0.308 0.000 1.041 599 R CB -0.180 29.847 30.300 -0.456 0.000 0.926 599 R HN 0.219 nan 8.270 nan 0.000 0.476 600 F N 0.653 120.607 119.950 0.007 0.000 2.541 600 F HA 0.513 5.039 4.527 -0.000 0.000 0.331 600 F C 0.412 176.232 175.800 0.033 0.000 1.057 600 F CA -0.897 57.108 58.000 0.007 0.000 0.975 600 F CB 1.934 40.872 39.000 -0.104 0.000 1.246 600 F HN 0.042 nan 8.300 nan 0.000 0.484 601 S N 0.184 116.059 115.700 0.291 0.000 2.564 601 S HA 0.461 4.931 4.470 -0.000 0.000 0.274 601 S C 0.308 175.007 174.600 0.165 0.000 1.124 601 S CA -0.994 57.313 58.200 0.179 0.000 0.869 601 S CB 2.200 65.490 63.200 0.150 0.000 1.105 601 S HN 0.763 nan 8.310 nan 0.000 0.472 602 R N 1.222 121.787 120.500 0.109 0.000 2.090 602 R HA 0.016 4.356 4.340 -0.000 0.000 0.228 602 R C 2.097 178.465 176.300 0.113 0.000 1.110 602 R CA 1.494 57.647 56.100 0.089 0.000 0.973 602 R CB -0.341 29.990 30.300 0.052 0.000 0.869 602 R HN 0.793 nan 8.270 nan 0.000 0.440 603 K N 0.292 120.758 120.400 0.110 0.000 1.991 603 K HA -0.276 4.044 4.320 -0.000 0.000 0.212 603 K C 2.191 178.886 176.600 0.159 0.000 1.049 603 K CA 2.075 58.429 56.287 0.111 0.000 0.932 603 K CB -0.141 32.413 32.500 0.091 0.000 0.717 603 K HN 0.063 nan 8.250 nan 0.000 0.441 604 Q N 0.946 120.863 119.800 0.196 0.000 2.061 604 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 604 Q C 2.070 178.300 176.000 0.382 0.000 0.984 604 Q CA 1.752 57.713 55.803 0.263 0.000 0.846 604 Q CB -0.293 28.622 28.738 0.295 0.000 0.902 604 Q HN 0.425 nan 8.270 nan 0.000 0.421 605 L N 0.462 121.920 121.223 0.393 0.000 2.042 605 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 605 L C 2.349 179.489 176.870 0.451 0.000 1.076 605 L CA 1.719 56.839 54.840 0.467 0.000 0.749 605 L CB -0.640 41.578 42.059 0.264 0.000 0.893 605 L HN 0.437 nan 8.230 nan 0.000 0.432 606 D N 0.864 121.422 120.400 0.263 0.000 2.084 606 D HA -0.235 4.404 4.640 -0.000 0.000 0.194 606 D C 2.000 178.407 176.300 0.180 0.000 0.990 606 D CA 1.581 55.682 54.000 0.169 0.000 0.826 606 D CB 0.069 40.923 40.800 0.090 0.000 0.971 606 D HN 0.391 nan 8.370 nan 0.000 0.453 607 K N -0.193 120.317 120.400 0.182 0.000 2.439 607 K HA -0.071 4.248 4.320 -0.000 0.000 0.197 607 K C 1.113 177.812 176.600 0.166 0.000 1.041 607 K CA 0.683 57.056 56.287 0.143 0.000 0.970 607 K CB 0.215 32.789 32.500 0.124 0.000 0.773 607 K HN -0.061 nan 8.250 nan 0.000 0.479 608 K N -0.106 120.473 120.400 0.297 0.000 2.374 608 K HA 0.018 4.338 4.320 -0.000 0.000 0.202 608 K C 0.977 177.694 176.600 0.194 0.000 1.040 608 K CA -0.146 56.358 56.287 0.362 0.000 1.085 608 K CB -0.127 32.778 32.500 0.675 0.000 0.873 608 K HN 0.133 nan 8.250 nan 0.000 0.539 609 Y N 3.668 123.916 120.300 -0.087 0.000 2.365 609 Y HA -0.266 4.284 4.550 -0.000 0.000 0.287 609 Y C 1.810 177.440 175.900 -0.449 0.000 1.162 609 Y CA 1.790 59.567 58.100 -0.538 0.000 1.260 609 Y CB 0.035 38.324 38.460 -0.284 0.000 0.976 609 Y HN 0.087 nan 8.280 nan 0.000 0.548 610 K N -1.636 118.591 120.400 -0.287 0.000 2.360 610 K HA -0.215 4.105 4.320 -0.000 0.000 0.201 610 K C 0.948 177.316 176.600 -0.386 0.000 1.046 610 K CA 1.895 57.979 56.287 -0.338 0.000 0.940 610 K CB -0.483 31.811 32.500 -0.343 0.000 0.748 610 K HN 0.416 nan 8.250 nan 0.000 0.465 611 H N -0.013 118.962 119.070 -0.157 0.000 2.648 611 H HA 0.288 4.844 4.556 -0.000 0.000 0.265 611 H C 2.050 177.389 175.328 0.018 0.000 0.961 611 H CA 0.472 56.551 56.048 0.051 0.000 1.185 611 H CB 0.353 30.345 29.762 0.383 0.000 1.449 611 H HN 0.353 nan 8.280 nan 0.000 0.523 612 A N 0.981 123.497 122.820 -0.505 0.000 1.948 612 A HA -0.159 4.160 4.320 -0.000 0.000 0.220 612 A C 2.728 180.268 177.584 -0.075 0.000 1.177 612 A CA 1.682 53.426 52.037 -0.488 0.000 0.636 612 A CB -1.153 17.024 19.000 -1.372 0.000 0.815 612 A HN 0.446 nan 8.150 nan 0.000 0.449 613 G N -0.601 108.102 108.800 -0.160 0.000 2.479 613 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 613 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 613 G C 0.937 175.844 174.900 0.013 0.000 1.115 613 G CA 1.176 46.241 45.100 -0.059 0.000 0.757 613 G HN 0.494 nan 8.290 nan 0.000 0.560 614 D N -0.353 120.081 120.400 0.056 0.000 2.347 614 D HA 0.050 4.690 4.640 -0.000 0.000 0.215 614 D C 0.579 176.700 176.300 -0.298 0.000 0.976 614 D CA 0.263 54.205 54.000 -0.098 0.000 0.884 614 D CB -0.070 40.658 40.800 -0.120 0.000 0.915 614 D HN 0.390 nan 8.370 nan 0.000 0.526 615 F N -0.463 119.534 119.950 0.078 0.000 2.923 615 F HA 0.344 4.871 4.527 -0.001 0.000 0.314 615 F C 1.601 177.438 175.800 0.063 0.000 1.196 615 F CA -0.459 57.595 58.000 0.089 0.000 1.320 615 F CB 0.659 39.751 39.000 0.152 0.000 0.953 615 F HN -0.073 nan 8.300 nan 0.000 0.505 616 G N 1.592 110.464 108.800 0.120 0.000 2.166 616 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 616 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 616 G C 0.244 175.194 174.900 0.083 0.000 0.986 616 G CA 0.373 45.524 45.100 0.085 0.000 0.683 616 G HN 0.539 nan 8.290 nan 0.000 0.527 617 I N 0.619 121.240 120.570 0.086 0.000 2.371 617 I HA 0.575 4.745 4.170 -0.000 0.000 0.282 617 I C 1.137 177.253 176.117 -0.000 0.000 1.031 617 I CA -0.116 61.218 61.300 0.056 0.000 1.180 617 I CB 1.008 39.058 38.000 0.084 0.000 1.336 617 I HN 0.157 nan 8.210 nan 0.000 0.467 618 S N 2.273 117.984 115.700 0.019 0.000 2.558 618 S HA 0.097 4.567 4.470 -0.000 0.000 0.217 618 S C 0.247 174.867 174.600 0.032 0.000 0.975 618 S CA -0.246 57.959 58.200 0.008 0.000 0.912 618 S CB -0.661 62.547 63.200 0.013 0.000 0.776 618 S HN 0.744 nan 8.310 nan 0.000 0.526 619 D N 3.532 123.974 120.400 0.070 0.000 2.455 619 D HA 0.101 4.741 4.640 -0.000 0.000 0.265 619 D C 1.207 177.594 176.300 0.144 0.000 1.284 619 D CA 0.682 54.742 54.000 0.101 0.000 0.944 619 D CB 0.714 41.590 40.800 0.127 0.000 1.121 619 D HN 0.416 nan 8.370 nan 0.000 0.525 620 T N -0.124 114.483 114.554 0.088 0.000 3.051 620 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 620 T C 0.753 175.508 174.700 0.093 0.000 1.127 620 T CA 0.463 62.616 62.100 0.088 0.000 1.107 620 T CB 0.077 68.970 68.868 0.041 0.000 0.898 620 T HN 0.179 nan 8.240 nan 0.000 0.517 621 K N 1.418 121.854 120.400 0.060 0.000 2.174 621 K HA 0.406 4.726 4.320 -0.000 0.000 0.275 621 K C -0.188 176.327 176.600 -0.142 0.000 1.015 621 K CA -0.506 55.770 56.287 -0.019 0.000 0.933 621 K CB 1.077 33.559 32.500 -0.030 0.000 1.025 621 K HN 0.056 nan 8.250 nan 0.000 0.463 622 K N 3.346 123.607 120.400 -0.231 0.000 2.473 622 K HA 0.152 4.472 4.320 -0.000 0.000 0.246 622 K C -1.354 175.061 176.600 -0.309 0.000 1.011 622 K CA -0.427 55.566 56.287 -0.491 0.000 0.984 622 K CB 0.221 32.483 32.500 -0.398 0.000 1.250 622 K HN 0.709 nan 8.250 nan 0.000 0.454 623 N N 1.019 119.539 118.700 -0.299 0.000 2.774 623 N HA 0.335 5.075 4.740 -0.000 0.000 0.264 623 N C 0.347 175.767 175.510 -0.151 0.000 1.415 623 N CA -0.983 51.965 53.050 -0.170 0.000 0.815 623 N CB 0.622 39.042 38.487 -0.112 0.000 1.514 623 N HN 0.045 nan 8.380 nan 0.000 0.523 624 R N 0.238 120.683 120.500 -0.092 0.000 2.133 624 R HA -0.182 4.157 4.340 -0.000 0.000 0.247 624 R C 1.247 177.512 176.300 -0.059 0.000 1.151 624 R CA 1.557 57.618 56.100 -0.065 0.000 0.971 624 R CB -0.716 29.558 30.300 -0.044 0.000 0.866 624 R HN 0.833 nan 8.270 nan 0.000 0.447 625 E N 0.357 120.522 120.200 -0.057 0.000 2.152 625 E HA -0.117 4.232 4.350 -0.000 0.000 0.192 625 E C 1.434 178.019 176.600 -0.025 0.000 0.983 625 E CA 1.619 57.996 56.400 -0.037 0.000 0.818 625 E CB 0.201 29.884 29.700 -0.028 0.000 0.758 625 E HN 0.489 nan 8.360 nan 0.000 0.467 626 T N -0.648 113.869 114.554 -0.061 0.000 2.851 626 T HA -0.025 4.325 4.350 -0.000 0.000 0.262 626 T C 2.122 176.866 174.700 0.073 0.000 1.043 626 T CA 0.420 62.513 62.100 -0.012 0.000 1.140 626 T CB -0.437 68.334 68.868 -0.162 0.000 0.872 626 T HN 0.098 nan 8.240 nan 0.000 0.446 627 L N 1.107 122.296 121.223 -0.055 0.000 2.127 627 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 627 L C 3.023 179.948 176.870 0.091 0.000 1.089 627 L CA 1.429 56.326 54.840 0.095 0.000 0.757 627 L CB -1.165 40.900 42.059 0.011 0.000 0.899 627 L HN 0.356 nan 8.230 nan 0.000 0.434 628 T N -0.532 114.027 114.554 0.008 0.000 2.777 628 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 628 T C 1.887 176.565 174.700 -0.037 0.000 1.040 628 T CA 1.069 63.139 62.100 -0.050 0.000 1.141 628 T CB -0.027 68.814 68.868 -0.044 0.000 0.868 628 T HN 0.304 nan 8.240 nan 0.000 0.444 629 K N 0.256 120.682 120.400 0.045 0.000 2.147 629 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 629 K C 1.992 178.653 176.600 0.101 0.000 1.049 629 K CA 0.857 57.182 56.287 0.063 0.000 0.936 629 K CB -0.301 32.262 32.500 0.105 0.000 0.722 629 K HN 0.267 nan 8.250 nan 0.000 0.446 630 F N 2.735 122.660 119.950 -0.043 0.000 2.084 630 F HA -0.113 4.414 4.527 -0.000 0.000 0.296 630 F C 2.461 178.055 175.800 -0.343 0.000 1.111 630 F CA 1.143 59.073 58.000 -0.116 0.000 1.224 630 F CB -0.343 38.680 39.000 0.039 0.000 0.991 630 F HN -0.144 nan 8.300 nan 0.000 0.471 631 R N 0.982 121.204 120.500 -0.463 0.000 2.103 631 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 631 R C 1.778 177.626 176.300 -0.754 0.000 1.142 631 R CA 2.192 57.698 56.100 -0.991 0.000 0.960 631 R CB -1.141 28.668 30.300 -0.819 0.000 0.858 631 R HN 0.313 nan 8.270 nan 0.000 0.439 632 D N 0.066 120.239 120.400 -0.379 0.000 2.097 632 D HA -0.084 4.555 4.640 -0.000 0.000 0.197 632 D C 1.747 177.948 176.300 -0.165 0.000 0.984 632 D CA 1.593 55.459 54.000 -0.223 0.000 0.826 632 D CB -0.354 40.378 40.800 -0.114 0.000 0.973 632 D HN 0.318 nan 8.370 nan 0.000 0.460 633 A N 1.045 123.787 122.820 -0.130 0.000 2.024 633 A HA -0.153 4.166 4.320 -0.000 0.000 0.220 633 A C 2.132 179.642 177.584 -0.123 0.000 1.164 633 A CA 0.877 52.893 52.037 -0.035 0.000 0.643 633 A CB -0.410 18.644 19.000 0.089 0.000 0.806 633 A HN 0.127 nan 8.150 nan 0.000 0.451 634 I N -0.299 120.039 120.570 -0.386 0.000 2.233 634 I HA -0.155 4.014 4.170 -0.000 0.000 0.243 634 I C 2.318 178.404 176.117 -0.052 0.000 1.093 634 I CA 1.388 62.449 61.300 -0.397 0.000 1.380 634 I CB -1.662 35.950 38.000 -0.645 0.000 1.067 634 I HN 0.433 nan 8.210 nan 0.000 0.413 635 E N 0.769 120.944 120.200 -0.042 0.000 2.077 635 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 635 E C 1.966 178.579 176.600 0.021 0.000 0.989 635 E CA 1.633 58.058 56.400 0.041 0.000 0.800 635 E CB -0.033 29.682 29.700 0.025 0.000 0.746 635 E HN 0.569 nan 8.360 nan 0.000 0.452 636 E N 0.083 120.289 120.200 0.011 0.000 2.160 636 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 636 E C 1.809 178.443 176.600 0.056 0.000 0.991 636 E CA 1.863 58.278 56.400 0.025 0.000 0.810 636 E CB -0.368 29.350 29.700 0.031 0.000 0.742 636 E HN 0.426 nan 8.360 nan 0.000 0.466 637 H N -0.257 118.827 119.070 0.024 0.000 2.276 637 H HA -0.045 4.510 4.556 -0.000 0.000 0.301 637 H C 1.623 176.970 175.328 0.030 0.000 1.073 637 H CA 1.971 58.062 56.048 0.072 0.000 1.311 637 H CB -0.264 29.597 29.762 0.165 0.000 1.379 637 H HN 0.196 nan 8.280 nan 0.000 0.494 638 L N 0.274 121.543 121.223 0.077 0.000 2.079 638 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 638 L C 2.576 179.372 176.870 -0.122 0.000 1.081 638 L CA 1.746 56.553 54.840 -0.054 0.000 0.752 638 L CB -0.818 41.200 42.059 -0.067 0.000 0.896 638 L HN 0.297 nan 8.230 nan 0.000 0.433 639 S N -1.607 114.047 115.700 -0.077 0.000 2.406 639 S HA -0.094 4.375 4.470 -0.000 0.000 0.228 639 S C 0.820 175.374 174.600 -0.076 0.000 1.020 639 S CA 0.001 58.160 58.200 -0.069 0.000 0.965 639 S CB -0.401 62.774 63.200 -0.040 0.000 0.798 639 S HN 0.479 nan 8.310 nan 0.000 0.488 640 D N 2.165 122.507 120.400 -0.097 0.000 2.629 640 D HA -0.087 4.553 4.640 -0.000 0.000 0.228 640 D C 1.136 177.383 176.300 -0.090 0.000 1.127 640 D CA 0.401 54.343 54.000 -0.096 0.000 0.855 640 D CB 0.654 41.373 40.800 -0.135 0.000 1.180 640 D HN 0.400 nan 8.370 nan 0.000 0.484 641 K N 2.785 123.148 120.400 -0.062 0.000 2.211 641 K HA -0.127 4.193 4.320 -0.000 0.000 0.203 641 K C 0.739 177.309 176.600 -0.049 0.000 1.050 641 K CA 0.861 57.120 56.287 -0.046 0.000 0.945 641 K CB 0.242 32.723 32.500 -0.032 0.000 0.732 641 K HN 0.289 nan 8.250 nan 0.000 0.451 642 D N 1.284 121.642 120.400 -0.070 0.000 2.317 642 D HA -0.022 4.618 4.640 -0.000 0.000 0.211 642 D C 0.016 176.253 176.300 -0.105 0.000 0.966 642 D CA 0.690 54.643 54.000 -0.078 0.000 0.876 642 D CB 0.132 40.878 40.800 -0.091 0.000 0.927 642 D HN 0.161 nan 8.370 nan 0.000 0.519 643 T N 1.348 115.821 114.554 -0.135 0.000 2.832 643 T HA 0.354 4.704 4.350 -0.000 0.000 0.296 643 T C 0.305 175.009 174.700 0.007 0.000 0.968 643 T CA -0.413 61.599 62.100 -0.148 0.000 1.107 643 T CB 1.532 70.198 68.868 -0.336 0.000 0.916 643 T HN -0.085 nan 8.240 nan 0.000 0.517 644 V N 1.073 121.051 119.914 0.106 0.000 3.078 644 V HA 0.629 4.748 4.120 -0.000 0.000 0.311 644 V C -0.302 175.931 176.094 0.232 0.000 1.138 644 V CA -1.417 60.988 62.300 0.175 0.000 1.007 644 V CB 1.957 33.847 31.823 0.112 0.000 1.045 644 V HN 0.846 nan 8.190 nan 0.000 0.432 645 E N 2.172 122.483 120.200 0.185 0.000 2.384 645 E HA 0.307 4.657 4.350 -0.000 0.000 0.266 645 E C -0.518 176.046 176.600 -0.059 0.000 1.012 645 E CA -0.205 56.118 56.400 -0.129 0.000 0.901 645 E CB 0.693 30.312 29.700 -0.136 0.000 0.967 645 E HN 0.770 nan 8.360 nan 0.000 0.435 646 K N 3.968 124.313 120.400 -0.092 0.000 2.690 646 K HA 0.373 4.693 4.320 -0.000 0.000 0.264 646 K C -0.399 176.166 176.600 -0.058 0.000 1.040 646 K CA 0.189 56.443 56.287 -0.054 0.000 0.946 646 K CB 0.781 33.283 32.500 0.003 0.000 1.268 646 K HN 0.841 nan 8.250 nan 0.000 0.473 647 G N 1.563 110.303 108.800 -0.101 0.000 2.645 647 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.239 647 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.239 647 G C -0.485 174.421 174.900 0.010 0.000 1.331 647 G CA -0.044 45.028 45.100 -0.047 0.000 0.890 647 G HN 0.845 nan 8.290 nan 0.000 0.572 648 T N -2.324 112.278 114.554 0.080 0.000 2.769 648 T HA 0.552 4.902 4.350 -0.000 0.000 0.306 648 T C -1.448 173.359 174.700 0.178 0.000 1.400 648 T CA 0.281 62.431 62.100 0.084 0.000 1.007 648 T CB 1.464 70.357 68.868 0.042 0.000 1.392 648 T HN 1.456 nan 8.240 nan 0.000 0.500 649 Y N 3.172 123.477 120.300 0.008 0.000 2.804 649 Y HA 0.388 4.938 4.550 -0.000 0.000 0.330 649 Y C 1.744 177.662 175.900 0.031 0.000 1.092 649 Y CA -0.866 57.252 58.100 0.030 0.000 1.315 649 Y CB 0.291 38.762 38.460 0.019 0.000 1.188 649 Y HN 0.824 nan 8.280 nan 0.000 0.512 650 R N 2.049 122.539 120.500 -0.017 0.000 2.189 650 R HA -0.310 4.030 4.340 -0.000 0.000 0.252 650 R C 2.041 178.214 176.300 -0.212 0.000 1.134 650 R CA 2.361 58.404 56.100 -0.094 0.000 0.954 650 R CB 0.012 30.274 30.300 -0.064 0.000 0.890 650 R HN 0.650 nan 8.270 nan 0.000 0.443 651 R N 0.531 120.756 120.500 -0.458 0.000 2.133 651 R HA -0.179 4.160 4.340 -0.000 0.000 0.245 651 R C 0.877 177.011 176.300 -0.277 0.000 1.137 651 R CA 1.436 57.264 56.100 -0.454 0.000 0.947 651 R CB -0.786 29.035 30.300 -0.798 0.000 0.865 651 R HN 0.277 nan 8.270 nan 0.000 0.437 652 E N 1.835 121.882 120.200 -0.254 0.000 1.865 652 E HA 0.039 4.389 4.350 -0.000 0.000 0.269 652 E C 0.568 177.157 176.600 -0.019 0.000 1.177 652 E CA -0.119 56.256 56.400 -0.043 0.000 0.932 652 E CB 0.600 30.366 29.700 0.110 0.000 1.066 652 E HN -0.046 nan 8.360 nan 0.000 0.405 653 K N 3.237 123.619 120.400 -0.029 0.000 2.203 653 K HA -0.276 4.044 4.320 -0.000 0.000 0.206 653 K C 1.011 177.608 176.600 -0.004 0.000 0.722 653 K CA 2.531 58.808 56.287 -0.017 0.000 1.026 653 K CB -1.158 31.338 32.500 -0.007 0.000 0.713 653 K HN 0.551 nan 8.250 nan 0.000 0.773 654 G N -0.389 108.416 108.800 0.008 0.000 3.820 654 G HA2 0.276 4.235 3.960 -0.000 0.000 0.293 654 G HA3 0.276 4.235 3.960 -0.000 0.000 0.293 654 G C -0.552 174.363 174.900 0.025 0.000 1.152 654 G CA 0.284 45.392 45.100 0.013 0.000 0.921 654 G HN 0.605 nan 8.290 nan 0.000 0.544 655 S N 0.011 115.733 115.700 0.037 0.000 2.568 655 S HA 0.412 4.882 4.470 -0.000 0.000 0.282 655 S C -0.072 174.546 174.600 0.031 0.000 1.338 655 S CA -0.104 58.128 58.200 0.053 0.000 1.045 655 S CB 1.817 65.076 63.200 0.097 0.000 0.873 655 S HN 0.262 nan 8.310 nan 0.000 0.516 656 K N 0.896 121.307 120.400 0.017 0.000 2.259 656 K HA 0.656 4.975 4.320 -0.000 0.000 0.252 656 K C -1.166 175.324 176.600 -0.183 0.000 0.936 656 K CA -0.930 55.299 56.287 -0.095 0.000 0.810 656 K CB 2.161 34.605 32.500 -0.094 0.000 1.143 656 K HN 0.519 nan 8.250 nan 0.000 0.427 657 V N 3.542 123.277 119.914 -0.298 0.000 2.555 657 V HA 0.486 4.606 4.120 -0.000 0.000 0.302 657 V C -1.755 174.079 176.094 -0.433 0.000 1.038 657 V CA -0.500 61.660 62.300 -0.234 0.000 0.887 657 V CB 0.814 32.584 31.823 -0.088 0.000 0.991 657 V HN 0.619 nan 8.190 nan 0.000 0.434 658 Y N 6.697 127.094 120.300 0.162 0.000 2.342 658 Y HA 0.568 5.118 4.550 -0.000 0.000 0.338 658 Y C -0.340 175.794 175.900 0.389 0.000 0.965 658 Y CA -0.578 57.665 58.100 0.239 0.000 1.159 658 Y CB 1.607 40.190 38.460 0.204 0.000 1.157 658 Y HN 0.727 nan 8.280 nan 0.000 0.486 659 F N 4.434 124.527 119.950 0.239 0.000 2.450 659 F HA 0.485 5.012 4.527 -0.000 0.000 0.332 659 F C -0.650 175.247 175.800 0.161 0.000 1.093 659 F CA -1.017 57.117 58.000 0.223 0.000 1.003 659 F CB 1.073 40.213 39.000 0.232 0.000 1.151 659 F HN 0.453 nan 8.300 nan 0.000 0.474 660 N N 7.427 125.736 118.700 -0.652 0.000 2.483 660 N HA 0.301 5.040 4.740 -0.000 0.000 0.267 660 N C -2.242 172.599 175.510 -1.115 0.000 0.998 660 N CA -2.161 50.501 53.050 -0.647 0.000 0.918 660 N CB 2.402 40.715 38.487 -0.290 0.000 1.215 660 N HN 0.337 nan 8.380 nan 0.000 0.500 661 P HA -0.088 nan 4.420 nan 0.000 0.225 661 P C 0.209 177.382 177.300 -0.212 0.000 1.148 661 P CA 1.161 63.959 63.100 -0.504 0.000 0.779 661 P CB 0.695 32.317 31.700 -0.130 0.000 0.780 662 N N -0.102 118.474 118.700 -0.207 0.000 2.182 662 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 662 N C 1.849 177.309 175.510 -0.083 0.000 1.036 662 N CA 1.723 54.712 53.050 -0.102 0.000 0.850 662 N CB -0.663 37.773 38.487 -0.084 0.000 1.010 662 N HN 0.184 nan 8.380 nan 0.000 0.432 663 T N -1.484 113.007 114.554 -0.105 0.000 3.067 663 T HA 0.111 4.461 4.350 -0.000 0.000 0.261 663 T C 0.927 175.585 174.700 -0.069 0.000 1.110 663 T CA 0.250 62.306 62.100 -0.074 0.000 1.113 663 T CB 0.088 68.922 68.868 -0.056 0.000 0.917 663 T HN 0.038 nan 8.240 nan 0.000 0.499 664 M N 0.100 119.642 119.600 -0.097 0.000 2.899 664 M HA -0.124 4.355 4.480 -0.000 0.000 0.195 664 M C -0.748 175.646 176.300 0.156 0.000 0.603 664 M CA 0.265 55.634 55.300 0.114 0.000 0.712 664 M CB -2.819 29.883 32.600 0.170 0.000 2.569 664 M HN 0.380 nan 8.290 nan 0.000 0.406 665 N N 0.947 119.638 118.700 -0.016 0.000 2.483 665 N HA 0.703 5.442 4.740 -0.000 0.000 0.269 665 N C 0.097 175.658 175.510 0.084 0.000 1.209 665 N CA -0.191 52.801 53.050 -0.096 0.000 0.969 665 N CB 1.363 39.638 38.487 -0.354 0.000 1.173 665 N HN 0.278 nan 8.380 nan 0.000 0.475 666 V N -2.048 117.784 119.914 -0.137 0.000 2.841 666 V HA 0.712 4.832 4.120 -0.000 0.000 0.310 666 V C -0.585 175.370 176.094 -0.231 0.000 1.090 666 V CA -0.845 61.363 62.300 -0.154 0.000 0.930 666 V CB 1.765 33.278 31.823 -0.516 0.000 1.014 666 V HN 0.217 nan 8.190 nan 0.000 0.425 667 V N 4.940 124.812 119.914 -0.070 0.000 2.531 667 V HA 0.553 4.673 4.120 -0.000 0.000 0.301 667 V C -0.321 175.787 176.094 0.023 0.000 1.034 667 V CA -0.376 61.926 62.300 0.003 0.000 0.865 667 V CB 1.857 33.747 31.823 0.111 0.000 0.995 667 V HN 0.851 nan 8.190 nan 0.000 0.424 668 I N 5.658 126.157 120.570 -0.117 0.000 2.336 668 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 668 I C -0.778 175.317 176.117 -0.037 0.000 0.991 668 I CA -0.433 60.799 61.300 -0.112 0.000 1.227 668 I CB 1.540 39.390 38.000 -0.250 0.000 1.366 668 I HN 0.366 nan 8.210 nan 0.000 0.466 669 I N 6.693 127.311 120.570 0.081 0.000 2.474 669 I HA 0.309 4.479 4.170 -0.000 0.000 0.294 669 I C 0.195 176.346 176.117 0.057 0.000 1.005 669 I CA -0.514 60.837 61.300 0.084 0.000 1.113 669 I CB 1.558 39.674 38.000 0.192 0.000 1.289 669 I HN 0.447 nan 8.210 nan 0.000 0.436 670 K N 2.901 123.314 120.400 0.021 0.000 2.149 670 K HA 0.242 4.561 4.320 -0.000 0.000 0.245 670 K C 1.200 177.822 176.600 0.036 0.000 1.024 670 K CA -0.249 56.055 56.287 0.028 0.000 0.899 670 K CB 0.334 32.843 32.500 0.014 0.000 1.038 670 K HN 0.531 nan 8.250 nan 0.000 0.496 671 S N 1.233 116.952 115.700 0.031 0.000 2.402 671 S HA -0.179 4.290 4.470 -0.000 0.000 0.233 671 S C 1.122 175.737 174.600 0.024 0.000 1.030 671 S CA 1.944 60.162 58.200 0.029 0.000 1.003 671 S CB -0.483 62.729 63.200 0.021 0.000 0.813 671 S HN 0.673 nan 8.310 nan 0.000 0.477 672 N N 0.465 119.175 118.700 0.017 0.000 2.313 672 N HA 0.285 5.025 4.740 -0.000 0.000 0.207 672 N C 0.882 176.392 175.510 0.001 0.000 1.141 672 N CA 0.621 53.677 53.050 0.010 0.000 0.830 672 N CB -0.308 38.184 38.487 0.008 0.000 1.008 672 N HN 0.295 nan 8.380 nan 0.000 0.481 673 G N -0.710 108.093 108.800 0.005 0.000 2.184 673 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.264 673 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.264 673 G C -0.331 174.539 174.900 -0.050 0.000 0.975 673 G CA 0.193 45.282 45.100 -0.018 0.000 0.642 673 G HN 0.525 nan 8.290 nan 0.000 0.536 674 E N -0.252 119.930 120.200 -0.030 0.000 2.338 674 E HA 0.409 4.759 4.350 -0.000 0.000 0.272 674 E C 0.118 176.702 176.600 -0.028 0.000 1.029 674 E CA -0.914 55.465 56.400 -0.035 0.000 0.872 674 E CB 0.631 30.330 29.700 -0.002 0.000 1.015 674 E HN 0.271 nan 8.360 nan 0.000 0.417 675 F N 4.111 123.923 119.950 -0.230 0.000 2.543 675 F HA -0.006 4.521 4.527 -0.000 0.000 0.375 675 F C 0.351 176.126 175.800 -0.042 0.000 1.075 675 F CA -0.006 57.870 58.000 -0.206 0.000 1.225 675 F CB 0.418 39.210 39.000 -0.347 0.000 1.099 675 F HN 0.413 nan 8.300 nan 0.000 0.561 676 L N 4.082 124.877 121.223 -0.714 0.000 2.379 676 L HA 0.405 4.745 4.340 -0.000 0.000 0.190 676 L C 0.456 176.791 176.870 -0.892 0.000 1.111 676 L CA 1.322 55.826 54.840 -0.560 0.000 0.820 676 L CB -0.261 41.662 42.059 -0.226 0.000 1.046 676 L HN 0.673 nan 8.230 nan 0.000 0.485 677 S N -2.422 112.708 115.700 -0.950 0.000 2.683 677 S HA 0.715 5.185 4.470 -0.000 0.000 0.269 677 S C -1.117 173.352 174.600 -0.218 0.000 1.165 677 S CA -0.211 57.688 58.200 -0.501 0.000 0.840 677 S CB 0.905 64.098 63.200 -0.011 0.000 1.169 677 S HN 0.737 nan 8.310 nan 0.000 0.490 678 G N 0.225 109.090 108.800 0.108 0.000 2.519 678 G HA2 0.590 4.550 3.960 -0.000 0.000 0.292 678 G HA3 0.590 4.550 3.960 -0.000 0.000 0.292 678 G C -1.892 173.177 174.900 0.282 0.000 1.507 678 G CA 0.201 45.319 45.100 0.029 0.000 0.806 678 G HN 1.487 nan 8.290 nan 0.000 0.523 679 W N -0.167 121.148 121.300 0.026 0.000 2.882 679 W HA 0.743 5.403 4.660 -0.001 0.000 0.382 679 W C -1.424 174.970 176.519 -0.209 0.000 1.143 679 W CA -1.293 55.971 57.345 -0.134 0.000 1.155 679 W CB 1.029 30.281 29.460 -0.346 0.000 1.466 679 W HN 0.609 nan 8.180 nan 0.000 0.570 680 K N 1.905 122.372 120.400 0.112 0.000 2.201 680 K HA 0.395 4.715 4.320 -0.000 0.000 0.278 680 K C -0.383 176.320 176.600 0.172 0.000 1.027 680 K CA -0.613 55.685 56.287 0.018 0.000 0.909 680 K CB 0.575 33.048 32.500 -0.045 0.000 1.062 680 K HN 0.455 nan 8.250 nan 0.000 0.465 681 I N 3.692 124.329 120.570 0.111 0.000 2.496 681 I HA -0.004 4.165 4.170 -0.000 0.000 0.285 681 I C 0.322 176.514 176.117 0.125 0.000 1.080 681 I CA -0.084 61.290 61.300 0.123 0.000 1.404 681 I CB 0.685 38.737 38.000 0.086 0.000 1.403 681 I HN 0.632 nan 8.210 nan 0.000 0.539 682 N N 9.455 128.220 118.700 0.108 0.000 2.501 682 N HA 0.271 5.010 4.740 -0.000 0.000 0.245 682 N C -1.730 173.827 175.510 0.077 0.000 0.974 682 N CA -2.043 51.055 53.050 0.081 0.000 0.941 682 N CB 1.775 40.298 38.487 0.059 0.000 1.122 682 N HN 0.281 nan 8.380 nan 0.000 0.507 683 P HA -0.024 nan 4.420 nan 0.000 0.226 683 P C -0.058 177.273 177.300 0.050 0.000 1.153 683 P CA 0.854 63.996 63.100 0.070 0.000 0.777 683 P CB 0.625 32.372 31.700 0.079 0.000 0.794 684 D N -0.237 120.190 120.400 0.045 0.000 2.349 684 D HA 0.147 4.787 4.640 -0.000 0.000 0.215 684 D C 0.899 177.217 176.300 0.030 0.000 1.016 684 D CA 0.282 54.302 54.000 0.033 0.000 0.870 684 D CB 0.192 41.009 40.800 0.028 0.000 0.917 684 D HN 0.157 nan 8.370 nan 0.000 0.524 685 A N 0.633 123.475 122.820 0.037 0.000 2.312 685 A HA 0.238 4.558 4.320 -0.000 0.000 0.326 685 A C 0.840 178.447 177.584 0.038 0.000 1.172 685 A CA -0.601 51.456 52.037 0.033 0.000 0.821 685 A CB 1.140 20.160 19.000 0.033 0.000 1.166 685 A HN -0.217 nan 8.150 nan 0.000 0.493 686 D N 1.561 121.980 120.400 0.032 0.000 2.149 686 D HA -0.183 4.456 4.640 -0.000 0.000 0.194 686 D C 1.181 177.511 176.300 0.049 0.000 1.001 686 D CA 1.813 55.834 54.000 0.034 0.000 0.849 686 D CB 0.015 40.831 40.800 0.026 0.000 0.939 686 D HN 0.613 nan 8.370 nan 0.000 0.449 687 N N 0.341 119.075 118.700 0.056 0.000 2.120 687 N HA -0.106 4.633 4.740 -0.000 0.000 0.188 687 N C 1.900 177.477 175.510 0.112 0.000 1.024 687 N CA 1.373 54.473 53.050 0.083 0.000 0.852 687 N CB -0.760 37.775 38.487 0.079 0.000 1.003 687 N HN 0.267 nan 8.380 nan 0.000 0.424 688 G N 1.729 110.588 108.800 0.097 0.000 2.453 688 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.215 688 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.215 688 G C 1.499 176.464 174.900 0.108 0.000 1.201 688 G CA 1.159 46.326 45.100 0.112 0.000 0.784 688 G HN 0.480 nan 8.290 nan 0.000 0.545 689 R N 0.229 120.768 120.500 0.066 0.000 2.105 689 R HA 0.066 4.405 4.340 -0.000 0.000 0.239 689 R C 2.425 178.737 176.300 0.021 0.000 1.135 689 R CA 1.481 57.602 56.100 0.035 0.000 0.967 689 R CB -0.695 29.619 30.300 0.024 0.000 0.861 689 R HN 0.401 nan 8.270 nan 0.000 0.442 690 I N 0.493 121.089 120.570 0.045 0.000 2.226 690 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 690 I C 2.529 178.662 176.117 0.026 0.000 1.100 690 I CA 1.483 62.802 61.300 0.032 0.000 1.374 690 I CB -0.338 37.693 38.000 0.052 0.000 1.057 690 I HN 0.170 nan 8.210 nan 0.000 0.413 691 Y N 1.201 121.474 120.300 -0.045 0.000 2.181 691 Y HA -0.259 4.290 4.550 -0.000 0.000 0.288 691 Y C 2.283 178.093 175.900 -0.149 0.000 1.146 691 Y CA 1.446 59.496 58.100 -0.084 0.000 1.164 691 Y CB -0.059 38.347 38.460 -0.091 0.000 0.982 691 Y HN -0.028 nan 8.280 nan 0.000 0.515 692 L N 0.997 122.075 121.223 -0.241 0.000 2.046 692 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 692 L C 2.232 178.934 176.870 -0.280 0.000 1.077 692 L CA 1.958 56.593 54.840 -0.341 0.000 0.747 692 L CB -1.042 40.932 42.059 -0.141 0.000 0.896 692 L HN 0.365 nan 8.230 nan 0.000 0.432 693 E N -1.742 118.357 120.200 -0.170 0.000 2.158 693 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 693 E C 1.615 178.131 176.600 -0.140 0.000 0.982 693 E CA 1.430 57.756 56.400 -0.124 0.000 0.823 693 E CB 0.004 29.663 29.700 -0.068 0.000 0.766 693 E HN 0.596 nan 8.360 nan 0.000 0.468 694 T N -4.428 110.025 114.554 -0.167 0.000 2.975 694 T HA 0.339 4.689 4.350 -0.000 0.000 0.261 694 T C 1.535 176.117 174.700 -0.196 0.000 0.984 694 T CA 0.358 62.373 62.100 -0.141 0.000 0.911 694 T CB 0.993 69.817 68.868 -0.073 0.000 1.127 694 T HN 0.232 nan 8.240 nan 0.000 0.514 695 G N 1.768 110.340 108.800 -0.380 0.000 2.184 695 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.264 695 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.264 695 G C -0.142 174.689 174.900 -0.116 0.000 0.975 695 G CA 0.134 44.951 45.100 -0.472 0.000 0.642 695 G HN 0.601 nan 8.290 nan 0.000 0.536 696 E N 0.461 120.661 120.200 0.001 0.000 2.180 696 E HA 0.476 4.826 4.350 -0.000 0.000 0.283 696 E C 0.422 177.200 176.600 0.295 0.000 1.061 696 E CA -0.440 56.037 56.400 0.127 0.000 0.861 696 E CB 1.755 31.496 29.700 0.069 0.000 1.056 696 E HN 0.325 nan 8.360 nan 0.000 0.407 697 L N 0.000 121.429 121.223 0.344 0.000 2.949 697 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 697 L CA 0.000 55.029 54.840 0.314 0.000 0.813 697 L CB 0.000 42.141 42.059 0.136 0.000 0.961 697 L HN 0.000 nan 8.230 nan 0.000 0.502