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 3fg7_1_B DATA FIRST_RESID 614 DATA SEQUENCE NLVITPRLFE CSNKTGRFLA TEIPDFNQDD LEEDDVFLLD VWDQVFFWIG DATA SEQUENCE KHANEEEKKA AATTAQEYLK THPSGRDPET PIIVVKQGHE PPTFTGWFLA DATA SEQUENCE WDPFKW 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 614 N HA 0.000 nan 4.740 nan 0.000 0.220 614 N C 0.000 175.515 175.510 0.009 0.000 1.280 614 N CA 0.000 53.060 53.050 0.016 0.000 0.885 614 N CB 0.000 38.492 38.487 0.007 0.000 1.341 615 L N 1.764 123.000 121.223 0.022 0.000 2.410 615 L HA 0.397 4.599 4.340 -0.231 0.000 0.273 615 L C -0.224 176.660 176.870 0.024 0.000 1.144 615 L CA -0.425 54.416 54.840 0.002 0.000 0.863 615 L CB 1.215 43.289 42.059 0.024 0.000 1.140 615 L HN -0.113 nan 8.230 nan 0.000 0.463 616 V N 6.087 125.998 119.914 -0.005 0.000 2.357 616 V HA 0.420 4.402 4.120 -0.231 0.000 0.284 616 V C 0.040 176.152 176.094 0.028 0.000 1.018 616 V CA -0.304 62.012 62.300 0.027 0.000 0.841 616 V CB 1.755 33.584 31.823 0.011 0.000 0.991 616 V HN 0.507 nan 8.190 nan 0.000 0.437 617 I N 3.752 124.391 120.570 0.114 0.000 2.410 617 I HA 0.340 4.371 4.170 -0.231 0.000 0.286 617 I C 0.148 176.374 176.117 0.182 0.000 1.009 617 I CA -0.098 61.280 61.300 0.130 0.000 1.111 617 I CB 2.079 40.209 38.000 0.216 0.000 1.262 617 I HN 0.482 nan 8.210 nan 0.000 0.443 618 T N 7.635 122.250 114.554 0.102 0.000 2.728 618 T HA 0.306 4.518 4.350 -0.231 0.000 0.296 618 T C -2.180 172.564 174.700 0.074 0.000 0.940 618 T CA -1.075 61.091 62.100 0.110 0.000 1.013 618 T CB 0.548 69.455 68.868 0.065 0.000 0.912 618 T HN 0.343 nan 8.240 nan 0.000 0.484 619 P HA 0.226 nan 4.420 nan 0.000 0.269 619 P C -0.520 176.802 177.300 0.036 0.000 1.215 619 P CA -0.442 62.601 63.100 -0.095 0.000 0.780 619 P CB 0.924 32.481 31.700 -0.238 0.000 0.898 620 R N 1.153 121.607 120.500 -0.078 0.000 2.494 620 R HA 0.566 4.768 4.340 -0.231 0.000 0.305 620 R C -0.659 175.399 176.300 -0.403 0.000 0.959 620 R CA -1.076 54.918 56.100 -0.176 0.000 0.864 620 R CB 1.436 31.704 30.300 -0.052 0.000 1.159 620 R HN 0.363 nan 8.270 nan 0.000 0.446 621 L N 3.608 124.428 121.223 -0.672 0.000 2.296 621 L HA 0.540 4.742 4.340 -0.231 0.000 0.286 621 L C -1.523 175.056 176.870 -0.485 0.000 1.023 621 L CA -0.201 54.285 54.840 -0.590 0.000 0.812 621 L CB 0.849 42.360 42.059 -0.913 0.000 1.223 621 L HN 0.416 nan 8.230 nan 0.000 0.421 622 F N 2.912 122.788 119.950 -0.122 0.000 2.495 622 F HA 0.472 4.855 4.527 -0.240 0.000 0.327 622 F C 0.171 175.882 175.800 -0.149 0.000 1.103 622 F CA -0.654 57.269 58.000 -0.128 0.000 0.949 622 F CB 1.618 40.481 39.000 -0.228 0.000 1.142 622 F HN 0.469 nan 8.300 nan 0.000 0.457 623 E N 2.348 122.489 120.200 -0.097 0.000 2.197 623 E HA 0.471 4.682 4.350 -0.231 0.000 0.281 623 E C -1.515 174.829 176.600 -0.427 0.000 0.995 623 E CA -0.516 55.538 56.400 -0.577 0.000 0.808 623 E CB 0.957 30.378 29.700 -0.466 0.000 1.093 623 E HN 0.719 nan 8.360 nan 0.000 0.394 624 C N 3.731 122.735 119.300 -0.493 0.000 2.271 624 C HA 0.559 4.881 4.460 -0.231 0.000 0.323 624 C C -0.207 174.573 174.990 -0.350 0.000 1.245 624 C CA -0.550 58.233 59.018 -0.391 0.000 1.548 624 C CB 0.020 27.782 27.740 0.038 0.000 2.214 624 C HN 0.544 nan 8.230 nan 0.000 0.477 625 S N 1.500 116.878 115.700 -0.537 0.000 2.547 625 S HA 0.418 4.750 4.470 -0.231 0.000 0.281 625 S C 0.446 174.958 174.600 -0.147 0.000 1.118 625 S CA -0.665 57.404 58.200 -0.218 0.000 0.947 625 S CB 0.675 63.779 63.200 -0.160 0.000 1.053 625 S HN 0.908 nan 8.310 nan 0.000 0.482 626 N N 2.815 121.596 118.700 0.134 0.000 2.236 626 N HA 0.074 4.676 4.740 -0.231 0.000 0.196 626 N C 1.305 176.866 175.510 0.085 0.000 1.114 626 N CA -0.344 52.816 53.050 0.183 0.000 0.859 626 N CB -0.003 38.659 38.487 0.291 0.000 0.982 626 N HN 0.600 nan 8.380 nan 0.000 0.493 627 K N 1.050 121.479 120.400 0.049 0.000 2.147 627 K HA -0.142 4.039 4.320 -0.231 0.000 0.205 627 K C 1.893 178.509 176.600 0.027 0.000 1.049 627 K CA 1.930 58.240 56.287 0.039 0.000 0.936 627 K CB -0.535 31.986 32.500 0.036 0.000 0.722 627 K HN 0.178 nan 8.250 nan 0.000 0.446 628 T N -3.536 111.025 114.554 0.012 0.000 3.035 628 T HA 0.208 4.419 4.350 -0.231 0.000 0.268 628 T C 1.445 176.155 174.700 0.018 0.000 1.109 628 T CA 0.870 62.975 62.100 0.008 0.000 1.119 628 T CB 0.070 68.933 68.868 -0.009 0.000 0.900 628 T HN 0.581 nan 8.240 nan 0.000 0.503 629 G N 1.869 110.687 108.800 0.030 0.000 3.246 629 G HA2 -0.074 3.747 3.960 -0.231 0.000 0.196 629 G HA3 -0.074 3.747 3.960 -0.231 0.000 0.196 629 G C 0.175 175.107 174.900 0.054 0.000 2.019 629 G CA -0.302 44.820 45.100 0.036 0.000 1.385 629 G HN 0.855 nan 8.290 nan 0.000 0.484 630 R N 0.063 120.594 120.500 0.051 0.000 2.541 630 R HA 0.773 4.975 4.340 -0.231 0.000 0.254 630 R C -0.654 175.716 176.300 0.116 0.000 1.130 630 R CA -0.644 55.505 56.100 0.082 0.000 1.152 630 R CB 0.596 30.933 30.300 0.061 0.000 1.222 630 R HN 0.320 nan 8.270 nan 0.000 0.579 631 F N 0.800 120.754 119.950 0.007 0.000 2.411 631 F HA 0.506 4.891 4.527 -0.236 0.000 0.352 631 F C -1.205 174.598 175.800 0.006 0.000 1.123 631 F CA -0.713 57.288 58.000 0.003 0.000 1.044 631 F CB 0.826 39.828 39.000 0.003 0.000 1.135 631 F HN 0.229 nan 8.300 nan 0.000 0.461 632 L N 5.127 125.932 121.223 -0.697 0.000 2.370 632 L HA 0.740 4.942 4.340 -0.231 0.000 0.266 632 L C -0.737 175.730 176.870 -0.672 0.000 1.002 632 L CA -1.208 53.349 54.840 -0.471 0.000 0.818 632 L CB 2.139 44.066 42.059 -0.219 0.000 1.325 632 L HN 0.698 nan 8.230 nan 0.000 0.418 633 A N 1.344 123.984 122.820 -0.301 0.000 2.249 633 A HA 0.698 4.879 4.320 -0.231 0.000 0.314 633 A C -0.431 177.163 177.584 0.017 0.000 1.290 633 A CA -0.292 51.655 52.037 -0.150 0.000 0.893 633 A CB 0.444 19.413 19.000 -0.051 0.000 1.165 633 A HN 0.600 nan 8.150 nan 0.000 0.530 634 T N 2.424 116.981 114.554 0.004 0.000 2.779 634 T HA 0.295 4.506 4.350 -0.231 0.000 0.280 634 T C -0.076 174.640 174.700 0.026 0.000 0.987 634 T CA -0.398 61.722 62.100 0.034 0.000 0.966 634 T CB 1.164 70.012 68.868 -0.033 0.000 0.933 634 T HN 0.752 nan 8.240 nan 0.000 0.442 635 E N 2.887 123.063 120.200 -0.040 0.000 2.384 635 E HA 0.171 4.382 4.350 -0.231 0.000 0.266 635 E C -0.670 175.807 176.600 -0.205 0.000 1.012 635 E CA -0.188 55.964 56.400 -0.413 0.000 0.901 635 E CB 0.478 29.867 29.700 -0.518 0.000 0.967 635 E HN 0.521 nan 8.360 nan 0.000 0.435 636 I N 7.342 127.789 120.570 -0.206 0.000 2.330 636 I HA 0.231 4.262 4.170 -0.231 0.000 0.286 636 I C -2.114 174.014 176.117 0.020 0.000 1.025 636 I CA -2.241 59.040 61.300 -0.031 0.000 1.197 636 I CB 1.201 39.238 38.000 0.062 0.000 1.358 636 I HN 0.339 nan 8.210 nan 0.000 0.467 637 P HA 0.006 nan 4.420 nan 0.000 0.269 637 P C -0.374 176.954 177.300 0.045 0.000 1.215 637 P CA -0.146 62.969 63.100 0.025 0.000 0.780 637 P CB 0.336 32.039 31.700 0.006 0.000 0.898 638 D N 1.955 122.359 120.400 0.007 0.000 2.956 638 D HA -0.248 4.254 4.640 -0.231 0.000 0.206 638 D C -0.547 175.697 176.300 -0.095 0.000 1.269 638 D CA 0.414 54.365 54.000 -0.083 0.000 0.694 638 D CB -1.350 39.399 40.800 -0.085 0.000 0.910 638 D HN 0.268 nan 8.370 nan 0.000 0.389 639 F N -0.164 119.745 119.950 -0.068 0.000 2.444 639 F HA 0.483 4.870 4.527 -0.232 0.000 0.331 639 F C 0.746 176.541 175.800 -0.008 0.000 1.167 639 F CA -0.644 57.329 58.000 -0.046 0.000 1.262 639 F CB 0.499 39.447 39.000 -0.087 0.000 1.196 639 F HN 0.319 nan 8.300 nan 0.000 0.583 640 N N 0.638 119.493 118.700 0.259 0.000 3.141 640 N HA 0.107 4.708 4.740 -0.231 0.000 0.267 640 N C -0.092 175.665 175.510 0.412 0.000 1.521 640 N CA -0.802 52.410 53.050 0.270 0.000 0.860 640 N CB 1.568 40.095 38.487 0.066 0.000 1.531 640 N HN 0.858 nan 8.380 nan 0.000 0.563 641 Q N -0.337 119.601 119.800 0.229 0.000 2.224 641 Q HA -0.114 4.087 4.340 -0.231 0.000 0.203 641 Q C 0.021 175.918 176.000 -0.172 0.000 0.970 641 Q CA 1.654 57.378 55.803 -0.132 0.000 0.865 641 Q CB -0.091 28.285 28.738 -0.604 0.000 0.922 641 Q HN 0.473 nan 8.270 nan 0.000 0.445 642 D N 0.712 121.047 120.400 -0.108 0.000 2.371 642 D HA -0.096 4.405 4.640 -0.231 0.000 0.221 642 D C 0.817 177.119 176.300 0.003 0.000 0.986 642 D CA 0.549 54.499 54.000 -0.083 0.000 0.899 642 D CB 0.004 40.759 40.800 -0.074 0.000 0.902 642 D HN 0.305 nan 8.370 nan 0.000 0.530 643 D N 0.066 120.483 120.400 0.030 0.000 2.234 643 D HA 0.000 4.501 4.640 -0.231 0.000 0.205 643 D C 0.909 177.149 176.300 -0.100 0.000 0.962 643 D CA 0.160 54.195 54.000 0.058 0.000 0.855 643 D CB 0.426 41.312 40.800 0.143 0.000 0.951 643 D HN 0.241 nan 8.370 nan 0.000 0.500 644 L N 1.631 122.641 121.223 -0.356 0.000 2.456 644 L HA 0.128 4.329 4.340 -0.231 0.000 0.272 644 L C 0.742 177.494 176.870 -0.196 0.000 1.189 644 L CA 0.243 54.562 54.840 -0.868 0.000 0.846 644 L CB 0.471 41.994 42.059 -0.893 0.000 1.111 644 L HN 0.028 nan 8.230 nan 0.000 0.475 645 E N 2.085 122.258 120.200 -0.046 0.000 2.366 645 E HA 0.204 4.415 4.350 -0.231 0.000 0.278 645 E C -0.459 176.356 176.600 0.359 0.000 0.923 645 E CA -0.708 55.861 56.400 0.281 0.000 0.761 645 E CB 1.391 31.287 29.700 0.327 0.000 1.231 645 E HN 0.594 nan 8.360 nan 0.000 0.443 646 E N 1.344 121.642 120.200 0.164 0.000 2.204 646 E HA -0.170 4.041 4.350 -0.231 0.000 0.195 646 E C 0.292 176.956 176.600 0.107 0.000 0.990 646 E CA 1.301 57.706 56.400 0.009 0.000 0.821 646 E CB 0.099 29.765 29.700 -0.057 0.000 0.750 646 E HN 0.446 nan 8.360 nan 0.000 0.477 647 D N 0.256 120.780 120.400 0.207 0.000 2.347 647 D HA 0.017 4.519 4.640 -0.231 0.000 0.213 647 D C -0.009 176.393 176.300 0.171 0.000 0.985 647 D CA 0.739 54.851 54.000 0.187 0.000 0.879 647 D CB 0.202 41.101 40.800 0.166 0.000 0.919 647 D HN 0.046 nan 8.370 nan 0.000 0.526 648 D N -1.161 119.391 120.400 0.254 0.000 2.533 648 D HA 0.348 4.850 4.640 -0.231 0.000 0.247 648 D C -0.506 175.934 176.300 0.234 0.000 1.056 648 D CA -0.649 53.454 54.000 0.171 0.000 1.054 648 D CB 2.468 43.283 40.800 0.025 0.000 1.400 648 D HN -0.327 nan 8.370 nan 0.000 0.533 649 V N 0.964 120.894 119.914 0.027 0.000 2.581 649 V HA 0.525 4.507 4.120 -0.231 0.000 0.303 649 V C -0.808 175.211 176.094 -0.124 0.000 1.041 649 V CA -0.555 61.758 62.300 0.022 0.000 0.907 649 V CB 1.243 32.926 31.823 -0.234 0.000 0.994 649 V HN 0.339 nan 8.190 nan 0.000 0.442 650 F N 3.666 123.672 119.950 0.093 0.000 2.551 650 F HA 0.671 5.059 4.527 -0.232 0.000 0.316 650 F C -0.558 175.278 175.800 0.061 0.000 1.089 650 F CA -0.967 57.090 58.000 0.095 0.000 0.915 650 F CB 1.780 40.852 39.000 0.121 0.000 1.186 650 F HN 0.112 nan 8.300 nan 0.000 0.456 651 L N 3.717 125.070 121.223 0.217 0.000 2.296 651 L HA 0.489 4.691 4.340 -0.231 0.000 0.286 651 L C -0.825 176.197 176.870 0.254 0.000 1.023 651 L CA -0.736 54.220 54.840 0.193 0.000 0.812 651 L CB 1.228 43.286 42.059 -0.001 0.000 1.223 651 L HN 0.463 nan 8.230 nan 0.000 0.421 652 L N 4.107 125.506 121.223 0.292 0.000 2.301 652 L HA 0.456 4.658 4.340 -0.231 0.000 0.278 652 L C -0.547 176.406 176.870 0.139 0.000 1.022 652 L CA -0.138 54.781 54.840 0.132 0.000 0.854 652 L CB 0.899 43.021 42.059 0.106 0.000 1.226 652 L HN 0.456 nan 8.230 nan 0.000 0.429 653 D N 3.610 124.057 120.400 0.078 0.000 2.313 653 D HA 0.176 4.678 4.640 -0.231 0.000 0.239 653 D C 0.014 176.283 176.300 -0.052 0.000 1.142 653 D CA 0.102 54.159 54.000 0.096 0.000 0.847 653 D CB 1.652 42.628 40.800 0.293 0.000 1.082 653 D HN 0.338 nan 8.370 nan 0.000 0.480 654 V N 7.067 126.906 119.914 -0.125 0.000 3.070 654 V HA 0.150 4.131 4.120 -0.231 0.000 0.345 654 V C 0.942 177.040 176.094 0.007 0.000 1.403 654 V CA -0.385 61.705 62.300 -0.351 0.000 1.155 654 V CB -0.728 30.762 31.823 -0.555 0.000 1.140 654 V HN 0.787 nan 8.190 nan 0.000 0.505 655 W N 1.328 122.573 121.300 -0.092 0.000 0.649 655 W HA -0.407 4.113 4.660 -0.233 0.000 0.221 655 W C 0.951 177.459 176.519 -0.018 0.000 1.002 655 W CA 2.483 59.813 57.345 -0.026 0.000 0.879 655 W CB -1.310 28.150 29.460 0.001 0.000 1.806 655 W HN 0.559 nan 8.180 nan 0.000 0.496 656 D N 1.641 121.986 120.400 -0.091 0.000 2.363 656 D HA -0.058 4.443 4.640 -0.231 0.000 0.220 656 D C 1.117 177.304 176.300 -0.189 0.000 0.994 656 D CA 1.508 55.397 54.000 -0.186 0.000 0.890 656 D CB 0.148 40.959 40.800 0.018 0.000 0.906 656 D HN 0.554 nan 8.370 nan 0.000 0.530 657 Q N -0.776 118.910 119.800 -0.190 0.000 2.687 657 Q HA 0.492 4.693 4.340 -0.231 0.000 0.295 657 Q C -1.913 173.933 176.000 -0.257 0.000 0.920 657 Q CA -0.980 54.670 55.803 -0.256 0.000 0.766 657 Q CB 1.880 30.412 28.738 -0.343 0.000 1.467 657 Q HN -0.114 nan 8.270 nan 0.000 0.415 658 V N 1.617 121.387 119.914 -0.240 0.000 2.483 658 V HA 0.459 4.440 4.120 -0.231 0.000 0.297 658 V C -1.014 175.032 176.094 -0.081 0.000 1.027 658 V CA -0.563 61.685 62.300 -0.088 0.000 0.855 658 V CB 0.972 32.811 31.823 0.027 0.000 0.995 658 V HN 0.620 nan 8.190 nan 0.000 0.424 659 F N 4.325 124.406 119.950 0.219 0.000 2.412 659 F HA 0.431 4.896 4.527 -0.105 0.000 0.348 659 F C -0.043 175.980 175.800 0.372 0.000 1.102 659 F CA -0.294 57.907 58.000 0.336 0.000 1.196 659 F CB 0.741 40.072 39.000 0.551 0.000 1.144 659 F HN 0.460 nan 8.300 nan 0.000 0.541 660 F N 4.521 124.682 119.950 0.352 0.000 2.311 660 F HA 0.297 4.673 4.527 -0.253 0.000 0.371 660 F C -0.977 174.990 175.800 0.279 0.000 1.083 660 F CA -1.230 56.926 58.000 0.259 0.000 1.113 660 F CB 0.316 39.391 39.000 0.124 0.000 1.349 660 F HN 0.517 nan 8.300 nan 0.000 0.470 661 W N 8.834 130.139 121.300 0.007 0.000 2.361 661 W HA 0.619 5.069 4.660 -0.350 0.000 0.309 661 W C -1.397 175.081 176.519 -0.067 0.000 1.122 661 W CA -0.798 56.531 57.345 -0.026 0.000 1.208 661 W CB 0.833 30.322 29.460 0.048 0.000 1.246 661 W HN 0.290 nan 8.180 nan 0.000 0.490 662 I N 7.446 127.716 120.570 -0.501 0.000 2.355 662 I HA 0.338 4.369 4.170 -0.231 0.000 0.288 662 I C 1.070 176.654 176.117 -0.889 0.000 0.999 662 I CA -0.879 60.156 61.300 -0.441 0.000 1.163 662 I CB 0.816 38.690 38.000 -0.208 0.000 1.316 662 I HN 0.600 nan 8.210 nan 0.000 0.454 663 G N 4.323 112.741 108.800 -0.638 0.000 2.527 663 G HA2 0.117 3.938 3.960 -0.231 0.000 0.248 663 G HA3 0.117 3.938 3.960 -0.231 0.000 0.248 663 G C 0.687 175.313 174.900 -0.457 0.000 1.231 663 G CA -0.390 44.318 45.100 -0.654 0.000 0.838 663 G HN 0.716 nan 8.290 nan 0.000 0.570 664 K N -0.292 119.786 120.400 -0.537 0.000 2.144 664 K HA -0.168 4.014 4.320 -0.231 0.000 0.209 664 K C 1.007 177.358 176.600 -0.415 0.000 1.047 664 K CA 1.513 57.476 56.287 -0.539 0.000 0.927 664 K CB -0.029 31.982 32.500 -0.815 0.000 0.716 664 K HN 0.551 nan 8.250 nan 0.000 0.454 665 H N -1.755 117.266 119.070 -0.081 0.000 2.581 665 H HA 0.305 4.727 4.556 -0.224 0.000 0.275 665 H C -0.403 174.918 175.328 -0.010 0.000 1.126 665 H CA -0.338 55.691 56.048 -0.032 0.000 1.097 665 H CB 0.068 29.826 29.762 -0.007 0.000 1.626 665 H HN 0.075 nan 8.280 nan 0.000 0.565 666 A N 1.904 124.753 122.820 0.050 0.000 2.477 666 A HA 0.192 4.373 4.320 -0.231 0.000 0.246 666 A C 0.691 178.305 177.584 0.050 0.000 1.078 666 A CA -0.442 51.627 52.037 0.054 0.000 0.770 666 A CB -0.178 18.835 19.000 0.021 0.000 1.011 666 A HN 0.606 nan 8.150 nan 0.000 0.494 667 N N 1.683 120.417 118.700 0.057 0.000 2.463 667 N HA 0.286 4.887 4.740 -0.231 0.000 0.270 667 N C 0.376 175.906 175.510 0.033 0.000 1.205 667 N CA -0.556 52.519 53.050 0.042 0.000 0.974 667 N CB 0.554 39.065 38.487 0.041 0.000 1.197 667 N HN 0.481 nan 8.380 nan 0.000 0.504 668 E N 0.101 120.313 120.200 0.019 0.000 2.118 668 E HA -0.246 3.965 4.350 -0.231 0.000 0.195 668 E C 1.281 177.882 176.600 0.002 0.000 0.992 668 E CA 1.049 57.456 56.400 0.011 0.000 0.804 668 E CB -0.346 29.354 29.700 -0.001 0.000 0.741 668 E HN 0.878 nan 8.360 nan 0.000 0.458 669 E N 0.606 120.805 120.200 -0.001 0.000 2.110 669 E HA -0.217 3.994 4.350 -0.231 0.000 0.193 669 E C 1.928 178.500 176.600 -0.047 0.000 0.988 669 E CA 1.165 57.552 56.400 -0.022 0.000 0.804 669 E CB 0.050 29.747 29.700 -0.004 0.000 0.745 669 E HN 0.272 nan 8.360 nan 0.000 0.458 670 E N 0.309 120.516 120.200 0.013 0.000 2.112 670 E HA -0.145 4.066 4.350 -0.231 0.000 0.190 670 E C 2.061 178.684 176.600 0.039 0.000 0.979 670 E CA 0.687 57.122 56.400 0.058 0.000 0.814 670 E CB 0.095 29.875 29.700 0.133 0.000 0.762 670 E HN 0.071 nan 8.360 nan 0.000 0.460 671 K N 0.867 121.307 120.400 0.067 0.000 2.026 671 K HA -0.196 3.985 4.320 -0.231 0.000 0.208 671 K C 1.948 178.639 176.600 0.152 0.000 1.048 671 K CA 1.436 57.823 56.287 0.166 0.000 0.929 671 K CB 0.097 32.693 32.500 0.159 0.000 0.713 671 K HN -0.051 nan 8.250 nan 0.000 0.439 672 K N -0.007 120.398 120.400 0.009 0.000 2.026 672 K HA -0.111 4.070 4.320 -0.231 0.000 0.208 672 K C 2.223 178.732 176.600 -0.152 0.000 1.048 672 K CA 1.171 57.424 56.287 -0.056 0.000 0.929 672 K CB -0.189 32.267 32.500 -0.074 0.000 0.713 672 K HN 0.202 nan 8.250 nan 0.000 0.439 673 A N 1.725 124.342 122.820 -0.339 0.000 1.908 673 A HA -0.181 4.000 4.320 -0.231 0.000 0.218 673 A C 2.394 179.599 177.584 -0.632 0.000 1.181 673 A CA 2.082 53.649 52.037 -0.784 0.000 0.627 673 A CB -0.714 17.319 19.000 -1.611 0.000 0.818 673 A HN 0.362 nan 8.150 nan 0.000 0.445 674 A N -0.421 122.273 122.820 -0.211 0.000 1.969 674 A HA 0.207 4.389 4.320 -0.231 0.000 0.218 674 A C 2.457 180.230 177.584 0.315 0.000 1.169 674 A CA 1.914 54.080 52.037 0.214 0.000 0.635 674 A CB -0.869 18.243 19.000 0.187 0.000 0.810 674 A HN 1.043 nan 8.150 nan 0.000 0.445 675 A N -0.797 122.186 122.820 0.271 0.000 1.898 675 A HA -0.063 4.118 4.320 -0.231 0.000 0.216 675 A C 2.305 179.912 177.584 0.038 0.000 1.181 675 A CA 2.231 54.342 52.037 0.123 0.000 0.620 675 A CB -1.190 17.763 19.000 -0.079 0.000 0.819 675 A HN 0.427 nan 8.150 nan 0.000 0.442 676 T N 0.020 114.568 114.554 -0.010 0.000 2.708 676 T HA -0.164 4.048 4.350 -0.231 0.000 0.266 676 T C 2.254 176.973 174.700 0.032 0.000 1.037 676 T CA 2.278 64.366 62.100 -0.020 0.000 1.146 676 T CB -0.834 67.995 68.868 -0.064 0.000 0.865 676 T HN 0.809 nan 8.240 nan 0.000 0.435 677 T N 1.364 115.962 114.554 0.073 0.000 2.720 677 T HA -0.058 4.153 4.350 -0.231 0.000 0.268 677 T C 2.222 176.976 174.700 0.089 0.000 1.037 677 T CA 1.426 63.600 62.100 0.124 0.000 1.144 677 T CB -0.604 68.404 68.868 0.234 0.000 0.864 677 T HN 0.333 nan 8.240 nan 0.000 0.444 678 A N 1.362 124.239 122.820 0.096 0.000 1.902 678 A HA -0.093 4.088 4.320 -0.231 0.000 0.217 678 A C 2.445 180.079 177.584 0.085 0.000 1.181 678 A CA 1.804 53.898 52.037 0.096 0.000 0.623 678 A CB -0.859 18.249 19.000 0.180 0.000 0.818 678 A HN 0.687 nan 8.150 nan 0.000 0.443 679 Q N -0.680 119.143 119.800 0.039 0.000 2.083 679 Q HA -0.120 4.081 4.340 -0.231 0.000 0.198 679 Q C 2.073 178.072 176.000 -0.002 0.000 0.969 679 Q CA 1.396 57.198 55.803 -0.002 0.000 0.838 679 Q CB -0.119 28.603 28.738 -0.027 0.000 0.900 679 Q HN 0.743 nan 8.270 nan 0.000 0.436 680 E N -0.041 120.173 120.200 0.023 0.000 2.017 680 E HA -0.237 3.974 4.350 -0.231 0.000 0.193 680 E C 1.779 178.392 176.600 0.021 0.000 0.997 680 E CA 1.247 57.665 56.400 0.031 0.000 0.804 680 E CB -0.231 29.506 29.700 0.063 0.000 0.757 680 E HN 0.368 nan 8.360 nan 0.000 0.448 681 Y N 1.569 121.800 120.300 -0.115 0.000 2.062 681 Y HA -0.289 4.123 4.550 -0.230 0.000 0.276 681 Y C 2.071 177.800 175.900 -0.285 0.000 1.189 681 Y CA 1.701 59.628 58.100 -0.287 0.000 1.130 681 Y CB -0.380 37.824 38.460 -0.426 0.000 0.959 681 Y HN -0.000 nan 8.280 nan 0.000 0.499 682 L N 0.311 121.361 121.223 -0.289 0.000 2.447 682 L HA -0.241 3.960 4.340 -0.231 0.000 0.225 682 L C 2.162 178.882 176.870 -0.251 0.000 1.148 682 L CA 0.974 55.623 54.840 -0.320 0.000 0.808 682 L CB -0.419 41.554 42.059 -0.143 0.000 0.928 682 L HN 0.335 nan 8.230 nan 0.000 0.448 683 K N -0.998 119.296 120.400 -0.178 0.000 2.057 683 K HA -0.054 4.128 4.320 -0.231 0.000 0.209 683 K C 2.040 178.585 176.600 -0.090 0.000 1.028 683 K CA 1.573 57.798 56.287 -0.104 0.000 0.950 683 K CB -0.981 31.489 32.500 -0.049 0.000 0.784 683 K HN 0.087 nan 8.250 nan 0.000 0.448 684 T N 2.418 116.951 114.554 -0.037 0.000 2.580 684 T HA -0.161 4.050 4.350 -0.231 0.000 0.265 684 T C 0.609 175.379 174.700 0.117 0.000 1.063 684 T CA 1.409 63.561 62.100 0.087 0.000 1.170 684 T CB -0.365 68.637 68.868 0.224 0.000 0.863 684 T HN 0.381 nan 8.240 nan 0.000 0.418 685 H N 0.590 119.523 119.070 -0.229 0.000 2.589 685 H HA 0.641 5.060 4.556 -0.228 0.000 0.335 685 H C -3.299 171.834 175.328 -0.324 0.000 1.019 685 H CA -3.599 52.331 56.048 -0.196 0.000 1.213 685 H CB 0.831 30.568 29.762 -0.042 0.000 1.472 685 H HN 0.226 nan 8.280 nan 0.000 0.508 686 P HA 0.212 nan 4.420 nan 0.000 0.286 686 P C 0.143 177.479 177.300 0.061 0.000 1.261 686 P CA -0.625 62.535 63.100 0.101 0.000 0.821 686 P CB 1.311 33.123 31.700 0.187 0.000 1.013 687 S N 0.795 116.528 115.700 0.056 0.000 2.579 687 S HA 0.424 4.755 4.470 -0.231 0.000 0.275 687 S C 1.189 175.828 174.600 0.066 0.000 1.345 687 S CA 1.116 59.338 58.200 0.038 0.000 1.031 687 S CB -0.437 62.781 63.200 0.030 0.000 0.892 687 S HN 0.913 nan 8.310 nan 0.000 0.529 688 G N 1.759 110.588 108.800 0.049 0.000 2.204 688 G HA2 -0.221 3.600 3.960 -0.231 0.000 0.244 688 G HA3 -0.221 3.600 3.960 -0.231 0.000 0.244 688 G C -0.181 174.782 174.900 0.106 0.000 1.062 688 G CA 0.204 45.346 45.100 0.069 0.000 0.798 688 G HN 0.735 nan 8.290 nan 0.000 0.496 689 R N 0.406 120.929 120.500 0.039 0.000 2.393 689 R HA 0.438 4.640 4.340 -0.231 0.000 0.315 689 R C -0.343 175.879 176.300 -0.129 0.000 0.952 689 R CA -0.825 55.250 56.100 -0.043 0.000 0.842 689 R CB 0.712 30.935 30.300 -0.128 0.000 1.163 689 R HN 0.047 nan 8.270 nan 0.000 0.450 690 D N 6.076 126.384 120.400 -0.154 0.000 3.434 690 D HA -0.088 4.414 4.640 -0.231 0.000 0.215 690 D C -1.514 174.689 176.300 -0.162 0.000 1.157 690 D CA -0.601 53.310 54.000 -0.148 0.000 0.785 690 D CB 1.166 41.855 40.800 -0.185 0.000 1.164 690 D HN 0.418 nan 8.370 nan 0.000 0.580 691 P HA -0.096 nan 4.420 nan 0.000 0.225 691 P C 0.392 177.630 177.300 -0.103 0.000 1.148 691 P CA 0.719 63.758 63.100 -0.101 0.000 0.779 691 P CB 0.009 31.667 31.700 -0.070 0.000 0.780 692 E N -0.671 119.468 120.200 -0.103 0.000 2.304 692 E HA 0.086 4.298 4.350 -0.231 0.000 0.212 692 E C -0.603 175.921 176.600 -0.127 0.000 1.185 692 E CA -0.311 56.030 56.400 -0.098 0.000 1.326 692 E CB -0.778 28.877 29.700 -0.074 0.000 1.283 692 E HN -0.071 nan 8.360 nan 0.000 0.440 693 T N 4.516 118.971 114.554 -0.165 0.000 2.738 693 T HA 0.168 4.379 4.350 -0.231 0.000 0.293 693 T C -2.024 172.584 174.700 -0.154 0.000 0.913 693 T CA -1.151 60.828 62.100 -0.200 0.000 1.103 693 T CB 0.719 69.420 68.868 -0.279 0.000 0.880 693 T HN 0.311 nan 8.240 nan 0.000 0.526 694 P HA 0.314 nan 4.420 nan 0.000 0.271 694 P C -0.575 176.646 177.300 -0.132 0.000 1.218 694 P CA -0.412 62.614 63.100 -0.122 0.000 0.780 694 P CB 0.846 32.479 31.700 -0.111 0.000 0.901 695 I N 3.067 123.575 120.570 -0.103 0.000 2.339 695 I HA 0.322 4.353 4.170 -0.231 0.000 0.290 695 I C 0.404 176.486 176.117 -0.058 0.000 0.994 695 I CA -0.630 60.628 61.300 -0.070 0.000 1.191 695 I CB 0.856 38.819 38.000 -0.060 0.000 1.343 695 I HN 0.114 nan 8.210 nan 0.000 0.458 696 I N 7.060 127.611 120.570 -0.033 0.000 2.330 696 I HA 0.254 4.285 4.170 -0.231 0.000 0.289 696 I C -0.144 176.097 176.117 0.206 0.000 1.001 696 I CA -0.850 60.472 61.300 0.037 0.000 1.193 696 I CB 1.572 39.545 38.000 -0.045 0.000 1.345 696 I HN 0.181 nan 8.210 nan 0.000 0.461 697 V N 7.676 127.677 119.914 0.145 0.000 2.521 697 V HA 0.130 4.111 4.120 -0.231 0.000 0.286 697 V C 0.215 176.400 176.094 0.151 0.000 1.034 697 V CA -0.054 62.353 62.300 0.177 0.000 1.045 697 V CB 1.297 33.157 31.823 0.061 0.000 0.974 697 V HN 0.410 nan 8.190 nan 0.000 0.480 698 V N 6.231 126.218 119.914 0.121 0.000 2.577 698 V HA 0.430 4.411 4.120 -0.231 0.000 0.303 698 V C -0.080 175.866 176.094 -0.247 0.000 1.042 698 V CA -1.054 61.216 62.300 -0.050 0.000 0.872 698 V CB 1.977 33.709 31.823 -0.152 0.000 0.998 698 V HN 0.817 nan 8.190 nan 0.000 0.423 699 K N 3.118 123.358 120.400 -0.266 0.000 2.138 699 K HA 0.435 4.616 4.320 -0.231 0.000 0.263 699 K C -0.143 176.167 176.600 -0.484 0.000 0.965 699 K CA -0.656 55.383 56.287 -0.413 0.000 0.868 699 K CB 2.000 34.311 32.500 -0.315 0.000 1.083 699 K HN 0.745 nan 8.250 nan 0.000 0.443 700 Q N 0.680 119.973 119.800 -0.845 0.000 2.304 700 Q HA -0.083 4.118 4.340 -0.231 0.000 0.315 700 Q C 0.627 176.558 176.000 -0.115 0.000 1.075 700 Q CA 1.564 56.962 55.803 -0.675 0.000 0.988 700 Q CB 0.067 28.229 28.738 -0.961 0.000 1.146 700 Q HN 0.902 nan 8.270 nan 0.000 0.383 701 G N 3.738 112.623 108.800 0.143 0.000 2.179 701 G HA2 -0.268 3.554 3.960 -0.231 0.000 0.260 701 G HA3 -0.268 3.554 3.960 -0.231 0.000 0.260 701 G C 0.223 175.116 174.900 -0.011 0.000 0.977 701 G CA 0.395 45.606 45.100 0.186 0.000 0.641 701 G HN 0.875 nan 8.290 nan 0.000 0.533 702 H N 0.389 119.475 119.070 0.028 0.000 2.575 702 H HA 0.267 4.668 4.556 -0.258 0.000 0.256 702 H C -0.038 175.279 175.328 -0.018 0.000 1.162 702 H CA -0.233 55.814 56.048 -0.000 0.000 0.969 702 H CB 0.640 30.373 29.762 -0.047 0.000 1.796 702 H HN 0.466 nan 8.280 nan 0.000 0.607 703 E N 3.390 123.640 120.200 0.083 0.000 2.344 703 E HA 0.097 4.308 4.350 -0.231 0.000 0.270 703 E C -1.970 174.607 176.600 -0.038 0.000 1.021 703 E CA -1.423 54.949 56.400 -0.047 0.000 0.887 703 E CB 0.675 30.328 29.700 -0.079 0.000 0.997 703 E HN 0.299 nan 8.360 nan 0.000 0.429 704 P HA 0.086 nan 4.420 nan 0.000 0.276 704 P C -2.102 175.186 177.300 -0.020 0.000 1.244 704 P CA -1.472 61.639 63.100 0.019 0.000 0.801 704 P CB 0.720 32.477 31.700 0.094 0.000 1.006 705 P HA -0.181 nan 4.420 nan 0.000 0.218 705 P C 1.406 178.684 177.300 -0.036 0.000 1.148 705 P CA 1.960 65.021 63.100 -0.065 0.000 0.822 705 P CB -0.778 30.899 31.700 -0.038 0.000 0.784 706 T N -3.672 110.920 114.554 0.062 0.000 2.849 706 T HA -0.185 4.026 4.350 -0.231 0.000 0.270 706 T C 1.679 176.467 174.700 0.147 0.000 1.066 706 T CA 0.758 62.960 62.100 0.170 0.000 1.130 706 T CB -1.213 67.887 68.868 0.388 0.000 0.864 706 T HN 0.011 nan 8.240 nan 0.000 0.481 707 F N 2.950 122.742 119.950 -0.263 0.000 2.123 707 F HA 0.015 4.564 4.527 0.037 0.000 0.289 707 F C 2.748 178.477 175.800 -0.118 0.000 1.099 707 F CA 1.711 59.424 58.000 -0.477 0.000 1.234 707 F CB -0.607 38.035 39.000 -0.597 0.000 1.034 707 F HN 0.253 nan 8.300 nan 0.000 0.479 708 T N -2.137 112.290 114.554 -0.213 0.000 2.915 708 T HA -0.034 4.177 4.350 -0.231 0.000 0.269 708 T C 2.225 176.854 174.700 -0.118 0.000 1.071 708 T CA 0.941 62.720 62.100 -0.535 0.000 1.132 708 T CB -1.413 66.788 68.868 -1.110 0.000 0.878 708 T HN 0.316 nan 8.240 nan 0.000 0.479 709 G N -0.075 108.638 108.800 -0.144 0.000 2.498 709 G HA2 -0.108 3.713 3.960 -0.231 0.000 0.219 709 G HA3 -0.108 3.713 3.960 -0.231 0.000 0.219 709 G C 1.002 175.765 174.900 -0.230 0.000 1.119 709 G CA 0.149 45.127 45.100 -0.203 0.000 0.766 709 G HN 0.700 nan 8.290 nan 0.000 0.552 710 W N -0.598 120.691 121.300 -0.019 0.000 2.905 710 W HA 0.410 4.902 4.660 -0.279 0.000 0.251 710 W C 0.062 176.499 176.519 -0.136 0.000 1.305 710 W CA -0.987 56.312 57.345 -0.077 0.000 1.465 710 W CB 0.092 29.450 29.460 -0.170 0.000 1.122 710 W HN -0.106 nan 8.180 nan 0.000 0.659 711 F N 0.447 120.482 119.950 0.141 0.000 2.385 711 F HA 0.153 4.527 4.527 -0.255 0.000 0.336 711 F C 1.276 177.096 175.800 0.032 0.000 1.100 711 F CA -1.046 57.029 58.000 0.125 0.000 1.116 711 F CB 0.708 39.881 39.000 0.288 0.000 1.166 711 F HN -0.324 nan 8.300 nan 0.000 0.511 712 L N 2.925 124.194 121.223 0.076 0.000 2.013 712 L HA 0.008 4.209 4.340 -0.231 0.000 0.212 712 L C 0.781 177.701 176.870 0.083 0.000 1.073 712 L CA 1.725 56.582 54.840 0.028 0.000 0.753 712 L CB -0.712 41.322 42.059 -0.041 0.000 0.890 712 L HN 0.599 nan 8.230 nan 0.000 0.432 713 A N -1.963 120.939 122.820 0.137 0.000 2.374 713 A HA 0.453 4.634 4.320 -0.231 0.000 0.305 713 A C -1.670 176.037 177.584 0.205 0.000 1.053 713 A CA -0.462 51.648 52.037 0.121 0.000 0.726 713 A CB 0.635 19.653 19.000 0.030 0.000 1.229 713 A HN 0.303 nan 8.150 nan 0.000 0.431 714 W N 3.191 124.465 121.300 -0.043 0.000 2.538 714 W HA 0.402 4.980 4.660 -0.137 0.000 0.322 714 W C -1.642 174.799 176.519 -0.129 0.000 1.028 714 W CA -0.376 56.904 57.345 -0.110 0.000 1.228 714 W CB 1.788 31.192 29.460 -0.093 0.000 1.356 714 W HN 0.791 nan 8.180 nan 0.000 0.452 715 D N 8.151 128.180 120.400 -0.617 0.000 2.396 715 D HA 0.205 4.707 4.640 -0.231 0.000 0.225 715 D C -1.212 174.734 176.300 -0.591 0.000 1.121 715 D CA -2.311 51.410 54.000 -0.465 0.000 0.853 715 D CB 1.784 42.345 40.800 -0.399 0.000 1.043 715 D HN 0.109 nan 8.370 nan 0.000 0.500 716 P HA -0.046 nan 4.420 nan 0.000 0.230 716 P C 0.751 177.847 177.300 -0.339 0.000 1.158 716 P CA 0.567 63.531 63.100 -0.226 0.000 0.769 716 P CB -0.043 31.515 31.700 -0.237 0.000 0.807 717 F N -0.251 119.615 119.950 -0.141 0.000 2.693 717 F HA 0.220 4.614 4.527 -0.221 0.000 0.303 717 F C 1.421 177.094 175.800 -0.212 0.000 1.097 717 F CA -0.647 57.281 58.000 -0.121 0.000 1.330 717 F CB 0.195 39.137 39.000 -0.097 0.000 1.067 717 F HN -0.250 nan 8.300 nan 0.000 0.565 718 K N 1.515 121.736 120.400 -0.298 0.000 2.382 718 K HA 0.006 4.187 4.320 -0.231 0.000 0.275 718 K C -0.553 175.823 176.600 -0.373 0.000 1.009 718 K CA 0.099 56.013 56.287 -0.622 0.000 0.970 718 K CB 0.485 32.182 32.500 -1.338 0.000 0.934 718 K HN 0.071 nan 8.250 nan 0.000 0.479 719 W N 0.000 121.297 121.300 -0.004 0.000 2.388 719 W HA 0.000 4.508 4.660 -0.253 0.000 0.303 719 W CA 0.000 57.359 57.345 0.024 0.000 1.226 719 W CB 0.000 29.480 29.460 0.034 0.000 1.126 719 W HN 0.000 nan 8.180 nan 0.000 0.535