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 3djm_1_B DATA FIRST_RESID 2 DATA SEQUENCE QXNNHIRLRK AEGKWVIRTD SAVLGETLNA IELTEGSRDP VIYFPREDVA DATA SEQUENCE XVXFDKSEKV TACPLKGEAS YYSIVGASGT LKDAAWSYES PKEGLEAIAG DATA SEQUENCE YLAFAPDCTK VGQY 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.969 176.000 -0.052 0.000 1.003 2 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 2 Q CB 0.000 28.717 28.738 -0.034 0.000 1.108 5 N N 0.900 119.457 118.700 -0.239 0.000 2.407 5 N HA -0.056 4.684 4.740 -0.000 0.000 0.250 5 N C -0.396 174.967 175.510 -0.245 0.000 1.236 5 N CA 0.132 53.069 53.050 -0.189 0.000 0.879 5 N CB 0.179 38.606 38.487 -0.099 0.000 1.088 5 N HN 0.583 nan 8.380 nan 0.000 0.450 6 H N 1.368 120.423 119.070 -0.025 0.000 2.842 6 H HA 0.199 4.755 4.556 -0.000 0.000 0.312 6 H C -0.085 175.229 175.328 -0.024 0.000 1.137 6 H CA -0.076 55.961 56.048 -0.020 0.000 1.176 6 H CB -0.364 29.392 29.762 -0.011 0.000 1.361 6 H HN 0.453 nan 8.280 nan 0.000 0.557 7 I N 1.844 122.419 120.570 0.008 0.000 2.315 7 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 7 I C 0.651 176.753 176.117 -0.025 0.000 1.006 7 I CA -0.358 60.936 61.300 -0.009 0.000 1.265 7 I CB 1.309 39.278 38.000 -0.052 0.000 1.387 7 I HN 0.055 nan 8.210 nan 0.000 0.475 8 R N 7.596 128.088 120.500 -0.013 0.000 2.393 8 R HA 0.654 4.994 4.340 -0.000 0.000 0.310 8 R C -1.612 174.663 176.300 -0.042 0.000 0.968 8 R CA -0.601 55.484 56.100 -0.024 0.000 0.867 8 R CB 1.191 31.488 30.300 -0.005 0.000 1.124 8 R HN 0.629 nan 8.270 nan 0.000 0.450 9 L N 5.259 126.444 121.223 -0.062 0.000 2.313 9 L HA 0.590 4.930 4.340 -0.000 0.000 0.283 9 L C -0.001 176.827 176.870 -0.070 0.000 1.013 9 L CA -0.778 54.013 54.840 -0.083 0.000 0.816 9 L CB 1.761 43.750 42.059 -0.117 0.000 1.236 9 L HN 0.628 nan 8.230 nan 0.000 0.419 10 R N 1.918 122.374 120.500 -0.072 0.000 2.807 10 R HA 0.404 4.744 4.340 -0.000 0.000 0.276 10 R C -0.781 175.468 176.300 -0.083 0.000 0.979 10 R CA -1.102 54.960 56.100 -0.063 0.000 0.928 10 R CB 2.844 33.115 30.300 -0.047 0.000 1.191 10 R HN 0.411 nan 8.270 nan 0.000 0.471 11 K N 1.533 121.896 120.400 -0.062 0.000 2.379 11 K HA 0.187 4.507 4.320 -0.000 0.000 0.284 11 K C -0.541 176.008 176.600 -0.085 0.000 1.044 11 K CA -0.022 56.227 56.287 -0.064 0.000 0.974 11 K CB 0.870 33.355 32.500 -0.025 0.000 0.962 11 K HN 0.709 nan 8.250 nan 0.000 0.474 12 A N 5.197 127.908 122.820 -0.182 0.000 2.444 12 A HA 0.085 4.405 4.320 -0.000 0.000 0.273 12 A C -0.280 177.323 177.584 0.030 0.000 1.136 12 A CA -0.301 51.566 52.037 -0.283 0.000 0.799 12 A CB 0.176 18.624 19.000 -0.919 0.000 1.081 12 A HN 0.714 nan 8.150 nan 0.000 0.509 13 E N 1.556 121.889 120.200 0.221 0.000 2.338 13 E HA 0.466 4.816 4.350 -0.000 0.000 0.272 13 E C 1.004 177.817 176.600 0.355 0.000 1.029 13 E CA 1.245 57.787 56.400 0.237 0.000 0.872 13 E CB 1.061 30.861 29.700 0.167 0.000 1.015 13 E HN 1.381 nan 8.360 nan 0.000 0.417 14 G N 2.767 111.701 108.800 0.224 0.000 2.632 14 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.224 14 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.224 14 G C -0.441 174.591 174.900 0.221 0.000 1.341 14 G CA -0.107 45.094 45.100 0.168 0.000 0.880 14 G HN 0.501 nan 8.290 nan 0.000 0.566 15 K N -0.485 119.980 120.400 0.107 0.000 2.248 15 K HA 0.531 4.851 4.320 -0.000 0.000 0.281 15 K C -0.956 175.674 176.600 0.050 0.000 1.054 15 K CA -0.574 55.776 56.287 0.105 0.000 0.903 15 K CB 0.492 33.002 32.500 0.018 0.000 1.077 15 K HN 0.449 nan 8.250 nan 0.000 0.474 16 W N 3.518 124.862 121.300 0.073 0.000 2.606 16 W HA 0.460 5.120 4.660 -0.000 0.000 0.332 16 W C -0.967 175.711 176.519 0.266 0.000 1.052 16 W CA -0.563 56.853 57.345 0.118 0.000 1.223 16 W CB 1.777 31.212 29.460 -0.042 0.000 1.383 16 W HN 0.129 nan 8.180 nan 0.000 0.524 17 V N 4.970 125.144 119.914 0.433 0.000 2.680 17 V HA 0.506 4.626 4.120 -0.000 0.000 0.309 17 V C -1.023 175.187 176.094 0.192 0.000 1.052 17 V CA -1.114 61.356 62.300 0.283 0.000 0.908 17 V CB 1.922 33.842 31.823 0.162 0.000 1.001 17 V HN 0.314 nan 8.190 nan 0.000 0.431 18 I N 5.238 125.693 120.570 -0.193 0.000 2.465 18 I HA 0.831 5.001 4.170 -0.000 0.000 0.291 18 I C -0.347 175.538 176.117 -0.386 0.000 1.014 18 I CA -0.190 60.802 61.300 -0.513 0.000 1.093 18 I CB 1.339 38.507 38.000 -1.387 0.000 1.267 18 I HN 0.850 nan 8.210 nan 0.000 0.431 19 R N 3.449 123.778 120.500 -0.286 0.000 2.781 19 R HA 0.793 5.133 4.340 -0.000 0.000 0.269 19 R C -1.082 175.124 176.300 -0.158 0.000 1.025 19 R CA -0.487 55.499 56.100 -0.189 0.000 0.914 19 R CB 1.166 31.407 30.300 -0.098 0.000 1.236 19 R HN 0.604 nan 8.270 nan 0.000 0.465 20 T N -2.562 111.925 114.554 -0.113 0.000 2.864 20 T HA 0.194 4.544 4.350 -0.000 0.000 0.276 20 T C 0.541 175.210 174.700 -0.052 0.000 1.006 20 T CA -0.090 61.964 62.100 -0.077 0.000 0.970 20 T CB 0.781 69.606 68.868 -0.073 0.000 1.420 20 T HN 0.710 nan 8.240 nan 0.000 0.601 21 D N -0.500 119.878 120.400 -0.036 0.000 2.363 21 D HA 0.041 4.681 4.640 -0.000 0.000 0.226 21 D C 1.417 177.701 176.300 -0.026 0.000 1.020 21 D CA 0.648 54.633 54.000 -0.026 0.000 0.892 21 D CB -0.290 40.499 40.800 -0.018 0.000 0.900 21 D HN 0.568 nan 8.370 nan 0.000 0.531 22 S N -2.206 113.475 115.700 -0.032 0.000 2.820 22 S HA 0.607 5.077 4.470 -0.000 0.000 0.265 22 S C 0.278 174.860 174.600 -0.030 0.000 1.043 22 S CA -0.089 58.094 58.200 -0.027 0.000 1.245 22 S CB 0.425 63.610 63.200 -0.024 0.000 1.187 22 S HN 0.441 nan 8.310 nan 0.000 0.673 23 A N 0.614 123.410 122.820 -0.040 0.000 2.604 23 A HA 0.720 5.040 4.320 -0.000 0.000 0.295 23 A C -1.314 176.236 177.584 -0.055 0.000 1.067 23 A CA -0.622 51.390 52.037 -0.041 0.000 0.683 23 A CB 1.419 20.393 19.000 -0.043 0.000 1.281 23 A HN 0.524 nan 8.150 nan 0.000 0.407 24 V N 2.655 122.540 119.914 -0.049 0.000 2.383 24 V HA 0.278 4.398 4.120 -0.000 0.000 0.275 24 V C 0.729 176.777 176.094 -0.076 0.000 1.036 24 V CA -0.035 62.227 62.300 -0.064 0.000 0.889 24 V CB 0.927 32.725 31.823 -0.041 0.000 0.985 24 V HN 0.814 nan 8.190 nan 0.000 0.459 25 L N 3.834 124.979 121.223 -0.129 0.000 2.513 25 L HA 0.515 4.855 4.340 -0.000 0.000 0.222 25 L C 1.018 177.808 176.870 -0.133 0.000 1.096 25 L CA 0.608 55.390 54.840 -0.096 0.000 0.857 25 L CB 0.354 42.350 42.059 -0.106 0.000 1.026 25 L HN 0.799 nan 8.230 nan 0.000 0.469 26 G N -0.157 108.523 108.800 -0.200 0.000 2.691 26 G HA2 0.429 4.389 3.960 -0.000 0.000 0.298 26 G HA3 0.429 4.389 3.960 -0.000 0.000 0.298 26 G C -1.583 173.291 174.900 -0.043 0.000 1.471 26 G CA -0.434 44.570 45.100 -0.161 0.000 0.912 26 G HN -0.123 nan 8.290 nan 0.000 0.553 27 E N 0.219 120.449 120.200 0.049 0.000 2.256 27 E HA 0.659 5.009 4.350 -0.000 0.000 0.268 27 E C -1.220 175.470 176.600 0.151 0.000 0.877 27 E CA -0.717 55.745 56.400 0.104 0.000 0.757 27 E CB 2.809 32.508 29.700 -0.001 0.000 1.183 27 E HN 0.417 nan 8.360 nan 0.000 0.418 28 T N 2.244 116.927 114.554 0.215 0.000 2.923 28 T HA 0.361 4.711 4.350 -0.000 0.000 0.311 28 T C -0.019 174.759 174.700 0.130 0.000 1.183 28 T CA -0.476 61.712 62.100 0.146 0.000 1.020 28 T CB 0.857 69.813 68.868 0.147 0.000 1.165 28 T HN 0.394 nan 8.240 nan 0.000 0.482 29 L N 3.069 124.341 121.223 0.081 0.000 2.640 29 L HA 0.404 4.744 4.340 -0.000 0.000 0.230 29 L C 0.678 177.587 176.870 0.065 0.000 1.123 29 L CA 0.256 55.147 54.840 0.085 0.000 0.900 29 L CB -0.082 42.009 42.059 0.054 0.000 1.146 29 L HN 0.576 nan 8.230 nan 0.000 0.484 30 N N 0.393 119.117 118.700 0.040 0.000 2.517 30 N HA 0.284 5.024 4.740 -0.000 0.000 0.285 30 N C 0.097 175.616 175.510 0.016 0.000 1.528 30 N CA -0.202 52.867 53.050 0.032 0.000 0.892 30 N CB 1.086 39.602 38.487 0.049 0.000 1.356 30 N HN 0.106 nan 8.380 nan 0.000 0.495 31 A N 0.649 123.406 122.820 -0.104 0.000 2.425 31 A HA 0.406 4.726 4.320 -0.000 0.000 0.242 31 A C 0.001 177.471 177.584 -0.189 0.000 1.077 31 A CA 0.198 52.073 52.037 -0.270 0.000 0.781 31 A CB 0.258 18.863 19.000 -0.659 0.000 1.020 31 A HN 0.326 nan 8.150 nan 0.000 0.494 32 I N 0.896 121.395 120.570 -0.119 0.000 2.433 32 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 32 I C 0.221 176.258 176.117 -0.133 0.000 1.001 32 I CA -0.183 61.047 61.300 -0.117 0.000 1.119 32 I CB 1.739 39.671 38.000 -0.114 0.000 1.289 32 I HN 0.790 nan 8.210 nan 0.000 0.438 33 E N 7.428 127.528 120.200 -0.167 0.000 2.146 33 E HA 0.389 4.739 4.350 -0.000 0.000 0.282 33 E C -1.570 175.007 176.600 -0.039 0.000 0.989 33 E CA -0.664 55.654 56.400 -0.136 0.000 0.799 33 E CB 1.693 31.280 29.700 -0.188 0.000 1.088 33 E HN 0.498 nan 8.360 nan 0.000 0.397 34 L N 4.512 125.767 121.223 0.053 0.000 2.298 34 L HA 0.449 4.789 4.340 -0.000 0.000 0.284 34 L C -1.184 175.731 176.870 0.075 0.000 1.013 34 L CA -0.234 54.638 54.840 0.053 0.000 0.824 34 L CB 1.617 43.731 42.059 0.091 0.000 1.221 34 L HN 0.468 nan 8.230 nan 0.000 0.418 35 T N 3.409 117.986 114.554 0.039 0.000 2.786 35 T HA 0.275 4.625 4.350 -0.000 0.000 0.283 35 T C -0.681 174.048 174.700 0.049 0.000 0.992 35 T CA -0.403 61.728 62.100 0.051 0.000 0.954 35 T CB 1.451 70.342 68.868 0.039 0.000 0.934 35 T HN 0.581 nan 8.240 nan 0.000 0.440 36 E N 2.680 122.917 120.200 0.061 0.000 2.101 36 E HA 0.495 4.845 4.350 -0.000 0.000 0.260 36 E C 0.919 177.552 176.600 0.054 0.000 0.897 36 E CA -0.167 56.271 56.400 0.063 0.000 0.744 36 E CB 0.069 29.804 29.700 0.058 0.000 1.140 36 E HN 0.936 nan 8.360 nan 0.000 0.419 37 G N 3.161 112.000 108.800 0.065 0.000 2.566 37 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.280 37 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.280 37 G C 0.564 175.462 174.900 -0.004 0.000 1.225 37 G CA 0.216 45.308 45.100 -0.013 0.000 0.966 37 G HN 0.871 nan 8.290 nan 0.000 0.560 38 S N 0.273 115.957 115.700 -0.026 0.000 2.614 38 S HA 0.386 4.856 4.470 -0.000 0.000 0.230 38 S C 0.962 175.570 174.600 0.013 0.000 0.952 38 S CA 0.469 58.666 58.200 -0.004 0.000 0.949 38 S CB 0.091 63.281 63.200 -0.016 0.000 0.786 38 S HN 0.748 nan 8.310 nan 0.000 0.478 39 R N 1.652 122.166 120.500 0.022 0.000 2.774 39 R HA 0.177 4.517 4.340 -0.000 0.000 0.269 39 R C -0.522 175.811 176.300 0.056 0.000 1.068 39 R CA -0.302 55.823 56.100 0.042 0.000 1.180 39 R CB 0.146 30.479 30.300 0.054 0.000 1.077 39 R HN 0.319 nan 8.270 nan 0.000 0.513 40 D N 2.908 123.349 120.400 0.069 0.000 2.455 40 D HA 0.051 4.691 4.640 -0.000 0.000 0.241 40 D C -1.920 174.438 176.300 0.097 0.000 1.138 40 D CA -0.850 53.199 54.000 0.083 0.000 0.877 40 D CB 0.519 41.376 40.800 0.094 0.000 1.187 40 D HN 0.235 nan 8.370 nan 0.000 0.451 41 P HA 0.038 nan 4.420 nan 0.000 0.269 41 P C -0.502 176.865 177.300 0.112 0.000 1.215 41 P CA -0.276 62.876 63.100 0.087 0.000 0.780 41 P CB 0.717 32.449 31.700 0.052 0.000 0.898 42 V N 3.881 123.880 119.914 0.141 0.000 2.495 42 V HA 0.264 4.384 4.120 -0.000 0.000 0.298 42 V C 0.330 176.471 176.094 0.078 0.000 1.031 42 V CA -0.776 61.617 62.300 0.154 0.000 0.871 42 V CB 1.657 33.654 31.823 0.289 0.000 0.988 42 V HN 0.363 nan 8.190 nan 0.000 0.432 43 I N 4.752 125.296 120.570 -0.043 0.000 2.342 43 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 43 I C -0.562 175.443 176.117 -0.187 0.000 1.010 43 I CA -0.489 60.709 61.300 -0.170 0.000 1.308 43 I CB 0.700 38.530 38.000 -0.284 0.000 1.400 43 I HN 0.508 nan 8.210 nan 0.000 0.488 44 Y N 5.863 126.102 120.300 -0.102 0.000 2.331 44 Y HA 0.432 4.982 4.550 -0.000 0.000 0.338 44 Y C -0.206 175.743 175.900 0.082 0.000 0.976 44 Y CA -0.405 57.748 58.100 0.088 0.000 1.137 44 Y CB 1.318 39.846 38.460 0.114 0.000 1.172 44 Y HN 0.290 nan 8.280 nan 0.000 0.478 45 F N 5.423 125.494 119.950 0.202 0.000 2.420 45 F HA 0.447 4.974 4.527 -0.000 0.000 0.342 45 F C -2.079 173.560 175.800 -0.269 0.000 1.113 45 F CA -2.976 55.055 58.000 0.050 0.000 1.059 45 F CB 1.025 40.073 39.000 0.079 0.000 1.128 45 F HN 0.318 nan 8.300 nan 0.000 0.475 46 P HA 0.082 nan 4.420 nan 0.000 0.268 46 P C 0.610 177.656 177.300 -0.422 0.000 1.204 46 P CA -0.131 62.343 63.100 -1.043 0.000 0.768 46 P CB 0.807 32.035 31.700 -0.786 0.000 0.842 47 R N 3.331 123.602 120.500 -0.382 0.000 2.105 47 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 47 R C 1.966 178.139 176.300 -0.212 0.000 1.135 47 R CA 1.798 57.741 56.100 -0.261 0.000 0.967 47 R CB -0.197 29.974 30.300 -0.216 0.000 0.861 47 R HN 0.597 nan 8.270 nan 0.000 0.442 48 E N -0.554 119.538 120.200 -0.179 0.000 2.333 48 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 48 E C 0.222 176.760 176.600 -0.102 0.000 1.007 48 E CA 1.191 57.517 56.400 -0.123 0.000 0.845 48 E CB 0.069 29.713 29.700 -0.095 0.000 0.766 48 E HN 0.326 nan 8.360 nan 0.000 0.507 49 D N 0.771 121.110 120.400 -0.102 0.000 2.369 49 D HA 0.139 4.779 4.640 -0.000 0.000 0.211 49 D C -0.268 175.999 176.300 -0.054 0.000 1.077 49 D CA 0.047 54.017 54.000 -0.050 0.000 0.842 49 D CB 0.997 41.799 40.800 0.003 0.000 0.947 49 D HN -0.012 nan 8.370 nan 0.000 0.509 50 V N 0.965 120.808 119.914 -0.118 0.000 2.547 50 V HA 0.655 4.775 4.120 -0.000 0.000 0.299 50 V C 0.562 176.554 176.094 -0.171 0.000 1.040 50 V CA -1.066 61.135 62.300 -0.164 0.000 0.913 50 V CB 1.763 33.426 31.823 -0.266 0.000 0.992 50 V HN 0.067 nan 8.190 nan 0.000 0.449 56 D N 2.289 122.896 120.400 0.344 0.000 2.492 56 D HA 0.207 4.847 4.640 -0.000 0.000 0.248 56 D C -0.492 175.969 176.300 0.268 0.000 1.101 56 D CA -0.628 53.527 54.000 0.259 0.000 0.840 56 D CB 2.498 43.376 40.800 0.129 0.000 1.209 56 D HN 0.402 nan 8.370 nan 0.000 0.524 57 K N 1.019 121.526 120.400 0.179 0.000 2.448 57 K HA 0.117 4.437 4.320 -0.000 0.000 0.278 57 K C 0.209 176.724 176.600 -0.142 0.000 1.009 57 K CA 0.064 56.208 56.287 -0.239 0.000 0.995 57 K CB 0.637 33.017 32.500 -0.200 0.000 0.917 57 K HN 0.320 nan 8.250 nan 0.000 0.481 58 S N 2.388 117.969 115.700 -0.197 0.000 2.690 58 S HA 0.164 4.634 4.470 -0.000 0.000 0.291 58 S C 0.769 175.329 174.600 -0.065 0.000 1.138 58 S CA -0.665 57.494 58.200 -0.069 0.000 1.013 58 S CB 1.221 64.419 63.200 -0.004 0.000 1.053 58 S HN 0.680 nan 8.310 nan 0.000 0.539 59 E N 1.153 121.328 120.200 -0.041 0.000 2.152 59 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 59 E C 0.441 177.017 176.600 -0.040 0.000 0.983 59 E CA 0.452 56.830 56.400 -0.037 0.000 0.818 59 E CB -0.224 29.456 29.700 -0.033 0.000 0.758 59 E HN 0.553 nan 8.360 nan 0.000 0.467 60 K N 1.816 122.181 120.400 -0.060 0.000 2.448 60 K HA 0.115 4.435 4.320 -0.000 0.000 0.278 60 K C -0.239 176.355 176.600 -0.009 0.000 1.009 60 K CA -0.050 56.166 56.287 -0.118 0.000 0.995 60 K CB 0.573 32.891 32.500 -0.304 0.000 0.917 60 K HN -0.112 nan 8.250 nan 0.000 0.481 61 V N 0.089 119.994 119.914 -0.013 0.000 3.007 61 V HA 0.683 4.803 4.120 -0.000 0.000 0.311 61 V C -0.714 175.421 176.094 0.070 0.000 1.120 61 V CA -0.744 61.622 62.300 0.109 0.000 0.980 61 V CB 1.684 33.547 31.823 0.066 0.000 1.033 61 V HN 0.935 nan 8.190 nan 0.000 0.429 62 T N -0.026 114.633 114.554 0.175 0.000 2.906 62 T HA 0.893 5.243 4.350 -0.000 0.000 0.295 62 T C -0.314 174.457 174.700 0.119 0.000 1.061 62 T CA -0.198 61.967 62.100 0.108 0.000 1.000 62 T CB 1.737 70.675 68.868 0.118 0.000 1.103 62 T HN 1.966 nan 8.240 nan 0.000 0.486 63 A N 0.996 123.869 122.820 0.088 0.000 2.276 63 A HA 0.670 4.990 4.320 -0.000 0.000 0.316 63 A C 0.191 177.834 177.584 0.099 0.000 1.229 63 A CA -0.841 51.255 52.037 0.098 0.000 0.851 63 A CB 0.116 19.151 19.000 0.059 0.000 1.165 63 A HN 1.242 nan 8.150 nan 0.000 0.513 64 C N 4.950 124.328 119.300 0.129 0.000 2.322 64 C HA 0.714 5.174 4.460 -0.000 0.000 0.324 64 C C -1.489 173.512 174.990 0.019 0.000 1.284 64 C CA -1.768 57.292 59.018 0.069 0.000 1.606 64 C CB 0.930 28.709 27.740 0.067 0.000 2.251 64 C HN 0.739 nan 8.230 nan 0.000 0.502 65 P HA -0.032 nan 4.420 nan 0.000 0.221 65 P C 1.240 178.520 177.300 -0.033 0.000 1.150 65 P CA 1.282 64.377 63.100 -0.008 0.000 0.800 65 P CB 0.125 31.823 31.700 -0.003 0.000 0.787 66 L N -1.148 120.042 121.223 -0.056 0.000 2.202 66 L HA 0.044 4.384 4.340 -0.000 0.000 0.205 66 L C 2.125 178.910 176.870 -0.141 0.000 1.083 66 L CA 1.235 56.024 54.840 -0.085 0.000 0.790 66 L CB -0.411 41.601 42.059 -0.079 0.000 0.942 66 L HN -0.100 nan 8.230 nan 0.000 0.452 67 K N -0.437 119.832 120.400 -0.218 0.000 2.276 67 K HA 0.323 4.643 4.320 -0.000 0.000 0.198 67 K C 0.875 177.313 176.600 -0.270 0.000 1.052 67 K CA 0.550 56.594 56.287 -0.406 0.000 0.984 67 K CB 0.705 32.661 32.500 -0.906 0.000 0.836 67 K HN 0.319 nan 8.250 nan 0.000 0.490 68 G N 1.749 110.499 108.800 -0.083 0.000 2.337 68 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.197 68 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.197 68 G C -1.579 173.487 174.900 0.277 0.000 1.238 68 G CA -0.713 44.442 45.100 0.091 0.000 1.119 68 G HN 0.156 nan 8.290 nan 0.000 0.514 69 E N 0.640 121.007 120.200 0.278 0.000 2.167 69 E HA 0.589 4.938 4.350 -0.000 0.000 0.284 69 E C 0.358 177.039 176.600 0.135 0.000 1.016 69 E CA -0.086 56.443 56.400 0.214 0.000 0.817 69 E CB 0.973 30.742 29.700 0.115 0.000 1.080 69 E HN 1.066 nan 8.360 nan 0.000 0.397 70 A N 3.837 126.622 122.820 -0.058 0.000 2.276 70 A HA 0.358 4.678 4.320 -0.000 0.000 0.300 70 A C -0.330 177.148 177.584 -0.177 0.000 1.235 70 A CA -0.547 51.175 52.037 -0.524 0.000 0.867 70 A CB 0.817 19.389 19.000 -0.714 0.000 1.137 70 A HN 0.592 nan 8.150 nan 0.000 0.527 71 S N 1.448 117.045 115.700 -0.172 0.000 2.554 71 S HA 0.562 5.032 4.470 -0.000 0.000 0.278 71 S C -0.830 173.685 174.600 -0.142 0.000 1.242 71 S CA -0.060 58.103 58.200 -0.061 0.000 1.051 71 S CB 0.385 63.558 63.200 -0.045 0.000 0.986 71 S HN 0.536 nan 8.310 nan 0.000 0.502 72 Y N 0.648 120.876 120.300 -0.120 0.000 2.528 72 Y HA 0.585 5.135 4.550 -0.000 0.000 0.335 72 Y C -0.578 175.172 175.900 -0.251 0.000 1.093 72 Y CA -0.769 57.323 58.100 -0.013 0.000 1.134 72 Y CB 1.103 39.574 38.460 0.018 0.000 1.253 72 Y HN 0.578 nan 8.280 nan 0.000 0.478 73 Y N -0.507 119.934 120.300 0.235 0.000 2.492 73 Y HA 0.477 5.027 4.550 -0.000 0.000 0.346 73 Y C -0.345 175.647 175.900 0.154 0.000 0.997 73 Y CA -1.028 57.193 58.100 0.202 0.000 1.025 73 Y CB 2.273 40.903 38.460 0.284 0.000 1.263 73 Y HN 0.405 nan 8.280 nan 0.000 0.454 74 S N 3.285 119.124 115.700 0.231 0.000 2.541 74 S HA 0.637 5.107 4.470 -0.000 0.000 0.283 74 S C -0.570 174.000 174.600 -0.050 0.000 1.196 74 S CA -0.637 57.616 58.200 0.088 0.000 1.062 74 S CB 0.603 63.838 63.200 0.059 0.000 1.009 74 S HN 0.404 nan 8.310 nan 0.000 0.502 75 I N 2.519 122.980 120.570 -0.182 0.000 2.378 75 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 75 I C -0.615 175.377 176.117 -0.207 0.000 0.992 75 I CA -0.780 60.275 61.300 -0.410 0.000 1.154 75 I CB 1.599 39.292 38.000 -0.511 0.000 1.315 75 I HN 0.239 nan 8.210 nan 0.000 0.448 76 V N 5.167 124.979 119.914 -0.171 0.000 2.532 76 V HA 0.828 4.948 4.120 -0.000 0.000 0.295 76 V C 0.545 176.588 176.094 -0.086 0.000 1.041 76 V CA -0.148 62.100 62.300 -0.086 0.000 0.926 76 V CB 1.442 33.241 31.823 -0.039 0.000 0.992 76 V HN 0.978 nan 8.190 nan 0.000 0.457 77 G N 1.556 110.320 108.800 -0.059 0.000 2.827 77 G HA2 0.575 4.535 3.960 -0.000 0.000 0.296 77 G HA3 0.575 4.535 3.960 -0.000 0.000 0.296 77 G C 0.632 175.514 174.900 -0.031 0.000 1.362 77 G CA 0.113 45.184 45.100 -0.048 0.000 0.809 77 G HN 0.827 nan 8.290 nan 0.000 0.522 78 A N -0.335 122.469 122.820 -0.026 0.000 1.948 78 A HA 0.002 4.322 4.320 -0.000 0.000 0.220 78 A C 2.341 179.915 177.584 -0.016 0.000 1.177 78 A CA 2.878 54.904 52.037 -0.019 0.000 0.636 78 A CB -0.698 18.291 19.000 -0.017 0.000 0.815 78 A HN 1.009 nan 8.150 nan 0.000 0.449 79 S N -1.556 114.133 115.700 -0.019 0.000 2.528 79 S HA 0.457 4.927 4.470 -0.000 0.000 0.219 79 S C 1.008 175.599 174.600 -0.014 0.000 0.985 79 S CA 0.561 58.752 58.200 -0.015 0.000 0.914 79 S CB -0.049 63.142 63.200 -0.015 0.000 0.776 79 S HN 1.649 nan 8.310 nan 0.000 0.526 80 G N 0.733 109.522 108.800 -0.018 0.000 2.293 80 G HA2 0.086 4.046 3.960 -0.000 0.000 0.282 80 G HA3 0.086 4.046 3.960 -0.000 0.000 0.282 80 G C -1.001 173.885 174.900 -0.023 0.000 1.299 80 G CA -0.740 44.350 45.100 -0.016 0.000 1.018 80 G HN 0.137 nan 8.290 nan 0.000 0.478 81 T N 1.277 115.820 114.554 -0.018 0.000 2.856 81 T HA 0.553 4.903 4.350 -0.000 0.000 0.292 81 T C 0.491 175.181 174.700 -0.017 0.000 0.980 81 T CA -0.067 62.020 62.100 -0.021 0.000 1.091 81 T CB 0.899 69.761 68.868 -0.009 0.000 0.936 81 T HN 0.541 nan 8.240 nan 0.000 0.503 82 L N 3.421 124.627 121.223 -0.027 0.000 2.288 82 L HA 0.383 4.723 4.340 -0.000 0.000 0.283 82 L C 0.483 177.364 176.870 0.018 0.000 1.072 82 L CA -0.921 53.916 54.840 -0.004 0.000 0.862 82 L CB 0.406 42.457 42.059 -0.013 0.000 1.245 82 L HN 0.513 nan 8.230 nan 0.000 0.432 83 K N 3.658 124.076 120.400 0.030 0.000 2.416 83 K HA 0.021 4.341 4.320 -0.000 0.000 0.283 83 K C 0.181 176.830 176.600 0.082 0.000 1.037 83 K CA 0.039 56.351 56.287 0.041 0.000 0.995 83 K CB 0.344 32.856 32.500 0.021 0.000 0.938 83 K HN 0.481 nan 8.250 nan 0.000 0.475 84 D N 2.559 123.031 120.400 0.119 0.000 2.737 84 D HA -0.236 4.404 4.640 -0.000 0.000 0.233 84 D C 0.197 176.690 176.300 0.323 0.000 1.155 84 D CA 1.181 55.315 54.000 0.224 0.000 0.667 84 D CB -1.276 39.580 40.800 0.093 0.000 1.060 84 D HN 0.625 nan 8.370 nan 0.000 0.427 85 A N -0.962 122.004 122.820 0.245 0.000 2.169 85 A HA 0.469 4.789 4.320 -0.000 0.000 0.212 85 A C 1.124 178.858 177.584 0.250 0.000 1.153 85 A CA 1.303 53.487 52.037 0.246 0.000 0.756 85 A CB 0.533 19.624 19.000 0.152 0.000 0.813 85 A HN 0.517 nan 8.150 nan 0.000 0.471 86 A N -1.110 121.837 122.820 0.212 0.000 2.515 86 A HA 0.710 5.030 4.320 -0.000 0.000 0.296 86 A C -0.968 176.633 177.584 0.028 0.000 1.094 86 A CA -0.471 51.469 52.037 -0.161 0.000 0.718 86 A CB 0.706 19.504 19.000 -0.337 0.000 1.307 86 A HN 1.054 nan 8.150 nan 0.000 0.408 87 W N -0.227 120.865 121.300 -0.347 0.000 3.047 87 W HA 0.829 5.489 4.660 -0.000 0.000 0.341 87 W C -0.680 175.669 176.519 -0.283 0.000 1.225 87 W CA -0.654 56.416 57.345 -0.458 0.000 1.150 87 W CB 1.202 30.086 29.460 -0.961 0.000 1.470 87 W HN 1.033 nan 8.180 nan 0.000 0.578 88 S N 0.555 116.255 115.700 0.001 0.000 2.543 88 S HA 0.457 4.927 4.470 -0.000 0.000 0.271 88 S C -2.073 172.478 174.600 -0.081 0.000 1.148 88 S CA -0.662 57.570 58.200 0.053 0.000 0.914 88 S CB 0.456 63.714 63.200 0.096 0.000 1.096 88 S HN 0.418 nan 8.310 nan 0.000 0.471 89 Y N 3.314 123.744 120.300 0.217 0.000 2.600 89 Y HA 0.283 4.833 4.550 -0.000 0.000 0.351 89 Y C 1.504 177.456 175.900 0.086 0.000 1.042 89 Y CA -0.243 57.927 58.100 0.117 0.000 1.333 89 Y CB 0.492 38.984 38.460 0.054 0.000 1.172 89 Y HN 0.733 nan 8.280 nan 0.000 0.517 90 E N 0.855 121.151 120.200 0.160 0.000 2.299 90 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 90 E C 0.059 176.724 176.600 0.108 0.000 0.998 90 E CA 0.599 57.075 56.400 0.128 0.000 0.851 90 E CB 0.291 30.057 29.700 0.109 0.000 0.795 90 E HN 0.314 nan 8.360 nan 0.000 0.492 91 S N 1.977 117.746 115.700 0.115 0.000 2.204 91 S HA 0.250 4.720 4.470 -0.000 0.000 0.147 91 S C -2.487 172.160 174.600 0.079 0.000 1.711 91 S CA -0.998 57.250 58.200 0.080 0.000 1.274 91 S CB 1.018 64.257 63.200 0.065 0.000 1.257 91 S HN 0.039 nan 8.310 nan 0.000 0.404 92 P HA 0.240 nan 4.420 nan 0.000 0.272 92 P C 0.099 177.385 177.300 -0.023 0.000 1.230 92 P CA -0.431 62.678 63.100 0.015 0.000 0.788 92 P CB 0.653 32.324 31.700 -0.047 0.000 0.949 93 K N 0.622 120.989 120.400 -0.055 0.000 2.234 93 K HA 0.024 4.344 4.320 -0.000 0.000 0.251 93 K C 0.520 177.080 176.600 -0.067 0.000 1.011 93 K CA -0.152 56.102 56.287 -0.055 0.000 0.889 93 K CB 0.229 32.689 32.500 -0.067 0.000 1.011 93 K HN 0.502 nan 8.250 nan 0.000 0.505 94 E N -0.290 119.877 120.200 -0.055 0.000 2.465 94 E HA -0.051 4.299 4.350 -0.000 0.000 0.260 94 E C 0.604 177.161 176.600 -0.072 0.000 0.980 94 E CA 0.973 57.340 56.400 -0.055 0.000 0.927 94 E CB 0.152 29.826 29.700 -0.044 0.000 0.934 94 E HN 0.719 nan 8.360 nan 0.000 0.459 95 G N 3.583 112.338 108.800 -0.075 0.000 2.234 95 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.235 95 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.235 95 G C 0.532 175.364 174.900 -0.112 0.000 0.997 95 G CA 0.260 45.309 45.100 -0.086 0.000 0.623 95 G HN 0.527 nan 8.290 nan 0.000 0.514 96 L N 0.578 121.723 121.223 -0.129 0.000 2.965 96 L HA 0.427 4.767 4.340 -0.000 0.000 0.254 96 L C 1.683 178.450 176.870 -0.173 0.000 1.220 96 L CA 0.046 54.780 54.840 -0.176 0.000 1.023 96 L CB 0.790 42.720 42.059 -0.216 0.000 1.355 96 L HN 0.109 nan 8.230 nan 0.000 0.545 97 E N 0.878 121.000 120.200 -0.129 0.000 2.338 97 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 97 E C 2.305 178.815 176.600 -0.151 0.000 1.007 97 E CA 0.956 57.292 56.400 -0.107 0.000 0.849 97 E CB -0.037 29.622 29.700 -0.068 0.000 0.774 97 E HN 0.482 nan 8.360 nan 0.000 0.506 98 A N 1.202 123.903 122.820 -0.199 0.000 2.024 98 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 98 A C 2.067 179.325 177.584 -0.544 0.000 1.164 98 A CA 1.295 53.167 52.037 -0.275 0.000 0.643 98 A CB -0.763 18.091 19.000 -0.243 0.000 0.806 98 A HN 0.461 nan 8.150 nan 0.000 0.451 99 I N -3.586 116.663 120.570 -0.534 0.000 3.891 99 I HA 0.537 4.707 4.170 -0.000 0.000 0.331 99 I C 0.736 176.691 176.117 -0.271 0.000 1.406 99 I CA -0.288 60.582 61.300 -0.717 0.000 1.139 99 I CB -0.096 37.513 38.000 -0.652 0.000 1.056 99 I HN 0.126 nan 8.210 nan 0.000 0.399 100 A N 1.708 124.449 122.820 -0.133 0.000 2.522 100 A HA 0.429 4.749 4.320 -0.000 0.000 0.256 100 A C 1.585 179.289 177.584 0.201 0.000 1.086 100 A CA 0.723 52.790 52.037 0.049 0.000 0.763 100 A CB -0.752 18.267 19.000 0.032 0.000 1.024 100 A HN 1.164 nan 8.150 nan 0.000 0.502 101 G N 1.247 110.171 108.800 0.206 0.000 2.205 101 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.261 101 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.261 101 G C 0.134 175.174 174.900 0.235 0.000 0.980 101 G CA 0.587 45.801 45.100 0.191 0.000 0.632 101 G HN 0.749 nan 8.290 nan 0.000 0.533 102 Y N 0.219 120.560 120.300 0.069 0.000 2.379 102 Y HA 0.561 5.111 4.550 -0.000 0.000 0.337 102 Y C 1.005 176.963 175.900 0.097 0.000 1.238 102 Y CA -0.851 57.314 58.100 0.108 0.000 1.405 102 Y CB 0.518 39.093 38.460 0.192 0.000 1.310 102 Y HN 0.011 nan 8.280 nan 0.000 0.569 103 L N 2.221 123.500 121.223 0.093 0.000 2.317 103 L HA 0.696 5.036 4.340 -0.000 0.000 0.281 103 L C 0.102 176.692 176.870 -0.467 0.000 1.024 103 L CA -0.781 53.884 54.840 -0.291 0.000 0.810 103 L CB 0.913 42.685 42.059 -0.479 0.000 1.240 103 L HN 0.756 nan 8.230 nan 0.000 0.427 104 A N 3.017 125.143 122.820 -1.157 0.000 2.386 104 A HA 0.917 5.237 4.320 -0.000 0.000 0.308 104 A C -1.410 175.060 177.584 -1.856 0.000 1.128 104 A CA -0.375 50.829 52.037 -1.388 0.000 0.789 104 A CB 1.481 19.384 19.000 -1.830 0.000 1.325 104 A HN 0.452 nan 8.150 nan 0.000 0.437 105 F N -0.258 119.137 119.950 -0.925 0.000 2.578 105 F HA 0.604 5.131 4.527 -0.000 0.000 0.311 105 F C 0.632 176.321 175.800 -0.184 0.000 1.094 105 F CA -0.441 57.254 58.000 -0.509 0.000 0.923 105 F CB 2.165 41.020 39.000 -0.241 0.000 1.230 105 F HN 0.713 nan 8.300 nan 0.000 0.450 106 A N 4.136 127.106 122.820 0.251 0.000 2.491 106 A HA 0.340 4.660 4.320 -0.000 0.000 0.261 106 A C -1.710 176.020 177.584 0.243 0.000 1.101 106 A CA -0.996 51.264 52.037 0.372 0.000 0.772 106 A CB -0.224 18.991 19.000 0.359 0.000 1.043 106 A HN 0.538 nan 8.150 nan 0.000 0.501 107 P HA -0.140 nan 4.420 nan 0.000 0.226 107 P C 0.635 178.004 177.300 0.116 0.000 1.153 107 P CA 1.142 64.334 63.100 0.153 0.000 0.777 107 P CB 0.026 31.816 31.700 0.150 0.000 0.794 108 D N 0.028 120.500 120.400 0.120 0.000 2.263 108 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 108 D C 1.222 177.563 176.300 0.069 0.000 0.971 108 D CA 1.170 55.222 54.000 0.087 0.000 0.867 108 D CB -0.717 40.133 40.800 0.085 0.000 0.929 108 D HN 0.325 nan 8.370 nan 0.000 0.492 109 C N -1.436 117.910 119.300 0.076 0.000 3.865 109 C HA 0.464 4.924 4.460 -0.000 0.000 0.297 109 C C 0.547 175.555 174.990 0.031 0.000 1.758 109 C CA -0.057 58.989 59.018 0.048 0.000 1.778 109 C CB -0.613 27.156 27.740 0.048 0.000 3.158 109 C HN 0.269 nan 8.230 nan 0.000 0.598 110 T N -1.553 113.026 114.554 0.041 0.000 2.901 110 T HA 0.635 4.985 4.350 -0.000 0.000 0.293 110 T C -1.370 173.332 174.700 0.002 0.000 1.084 110 T CA -0.267 61.828 62.100 -0.009 0.000 1.008 110 T CB 2.369 71.219 68.868 -0.030 0.000 1.170 110 T HN 0.456 nan 8.240 nan 0.000 0.509 111 K N 1.120 121.499 120.400 -0.035 0.000 2.345 111 K HA 0.715 5.035 4.320 -0.000 0.000 0.255 111 K C -1.709 174.890 176.600 -0.002 0.000 0.934 111 K CA -0.797 55.490 56.287 0.001 0.000 0.801 111 K CB 1.992 34.491 32.500 -0.001 0.000 1.137 111 K HN 0.558 nan 8.250 nan 0.000 0.424 112 V N 2.322 122.291 119.914 0.092 0.000 2.680 112 V HA 0.879 4.999 4.120 -0.000 0.000 0.309 112 V C -0.063 176.183 176.094 0.254 0.000 1.052 112 V CA -0.263 62.168 62.300 0.218 0.000 0.908 112 V CB 1.769 33.798 31.823 0.343 0.000 1.001 112 V HN 1.010 nan 8.190 nan 0.000 0.431 113 G N 2.725 111.678 108.800 0.255 0.000 2.387 113 G HA2 0.418 4.378 3.960 -0.000 0.000 0.294 113 G HA3 0.418 4.378 3.960 -0.000 0.000 0.294 113 G C -1.721 172.799 174.900 -0.632 0.000 1.509 113 G CA -0.679 44.351 45.100 -0.116 0.000 0.806 113 G HN 0.656 nan 8.290 nan 0.000 0.546 114 Q N -0.233 118.838 119.800 -1.216 0.000 2.293 114 Q HA 0.502 4.842 4.340 -0.000 0.000 0.251 114 Q C -0.608 175.104 176.000 -0.479 0.000 0.930 114 Q CA -0.588 54.474 55.803 -1.236 0.000 0.893 114 Q CB 0.872 28.919 28.738 -1.152 0.000 1.215 114 Q HN 0.575 nan 8.270 nan 0.000 0.425 115 Y N 0.000 120.064 120.300 -0.394 0.000 2.660 115 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 115 Y CA 0.000 57.976 58.100 -0.207 0.000 1.940 115 Y CB 0.000 38.384 38.460 -0.127 0.000 1.050 115 Y HN 0.000 nan 8.280 nan 0.000 0.758