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_A DATA FIRST_RESID 4 DATA SEQUENCE NNHIRLRKAE GKWVIRTDSA VLGETLNAIE LTEGSRDPVI YFPREDVAXV DATA SEQUENCE XFDKSEKVTA CPLKGEASYY SIVGASGTLK DAAWSYESPK EGLEAIAGYL DATA SEQUENCE AFAPDCTKVG QY 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.252 175.510 -0.430 0.000 1.280 4 N CA 0.000 52.952 53.050 -0.163 0.000 0.885 4 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 5 N N -0.146 118.330 118.700 -0.372 0.000 2.354 5 N HA 0.282 5.022 4.740 0.000 0.000 0.246 5 N C -0.254 174.941 175.510 -0.525 0.000 1.285 5 N CA 0.025 52.788 53.050 -0.478 0.000 0.925 5 N CB 0.442 38.794 38.487 -0.224 0.000 1.174 5 N HN 0.713 nan 8.380 nan 0.000 0.478 6 H N -0.342 118.712 119.070 -0.025 0.000 2.502 6 H HA 0.357 4.913 4.556 0.000 0.000 0.268 6 H C -0.423 174.890 175.328 -0.024 0.000 1.177 6 H CA -0.360 55.676 56.048 -0.020 0.000 0.961 6 H CB -0.306 29.450 29.762 -0.012 0.000 1.737 6 H HN 0.406 nan 8.280 nan 0.000 0.569 7 I N 1.930 122.509 120.570 0.015 0.000 2.304 7 I HA 0.202 4.372 4.170 0.000 0.000 0.291 7 I C 0.613 176.720 176.117 -0.017 0.000 1.018 7 I CA -0.373 60.921 61.300 -0.009 0.000 1.260 7 I CB 1.262 39.227 38.000 -0.059 0.000 1.390 7 I HN 0.026 nan 8.210 nan 0.000 0.475 8 R N 7.803 128.298 120.500 -0.007 0.000 2.393 8 R HA 0.642 4.982 4.340 0.000 0.000 0.310 8 R C -1.660 174.616 176.300 -0.040 0.000 0.968 8 R CA -0.590 55.499 56.100 -0.019 0.000 0.867 8 R CB 1.115 31.415 30.300 -0.001 0.000 1.124 8 R HN 0.628 nan 8.270 nan 0.000 0.450 9 L N 5.372 126.559 121.223 -0.060 0.000 2.305 9 L HA 0.589 4.929 4.340 0.000 0.000 0.284 9 L C 0.005 176.833 176.870 -0.070 0.000 1.013 9 L CA -0.771 54.019 54.840 -0.083 0.000 0.819 9 L CB 1.766 43.754 42.059 -0.119 0.000 1.227 9 L HN 0.635 nan 8.230 nan 0.000 0.417 10 R N 1.799 122.257 120.500 -0.071 0.000 2.854 10 R HA 0.433 4.773 4.340 0.000 0.000 0.271 10 R C -0.820 175.433 176.300 -0.078 0.000 0.994 10 R CA -1.122 54.943 56.100 -0.059 0.000 0.945 10 R CB 2.702 32.978 30.300 -0.040 0.000 1.194 10 R HN 0.395 nan 8.270 nan 0.000 0.476 11 K N 1.324 121.692 120.400 -0.055 0.000 2.379 11 K HA 0.223 4.543 4.320 0.000 0.000 0.284 11 K C -0.569 175.994 176.600 -0.062 0.000 1.044 11 K CA -0.061 56.194 56.287 -0.054 0.000 0.974 11 K CB 0.917 33.407 32.500 -0.016 0.000 0.962 11 K HN 0.696 nan 8.250 nan 0.000 0.474 12 A N 4.970 127.706 122.820 -0.140 0.000 2.451 12 A HA 0.096 4.416 4.320 0.000 0.000 0.266 12 A C -0.327 177.316 177.584 0.098 0.000 1.119 12 A CA -0.341 51.585 52.037 -0.185 0.000 0.786 12 A CB 0.227 18.770 19.000 -0.761 0.000 1.061 12 A HN 0.713 nan 8.150 nan 0.000 0.503 13 E N 1.513 121.864 120.200 0.252 0.000 2.338 13 E HA 0.464 4.814 4.350 0.000 0.000 0.272 13 E C 0.986 177.781 176.600 0.326 0.000 1.029 13 E CA 1.241 57.784 56.400 0.239 0.000 0.872 13 E CB 1.075 30.874 29.700 0.165 0.000 1.015 13 E HN 1.379 nan 8.360 nan 0.000 0.417 14 G N 2.852 111.774 108.800 0.203 0.000 2.632 14 G HA2 -0.283 3.677 3.960 0.000 0.000 0.224 14 G HA3 -0.283 3.677 3.960 0.000 0.000 0.224 14 G C -0.426 174.589 174.900 0.191 0.000 1.341 14 G CA -0.115 45.069 45.100 0.141 0.000 0.880 14 G HN 0.499 nan 8.290 nan 0.000 0.566 15 K N -0.461 119.986 120.400 0.080 0.000 2.248 15 K HA 0.528 4.848 4.320 0.000 0.000 0.281 15 K C -0.928 175.701 176.600 0.048 0.000 1.054 15 K CA -0.570 55.770 56.287 0.089 0.000 0.903 15 K CB 0.482 32.982 32.500 -0.000 0.000 1.077 15 K HN 0.447 nan 8.250 nan 0.000 0.474 16 W N 3.453 124.793 121.300 0.067 0.000 2.606 16 W HA 0.461 5.121 4.660 0.000 0.000 0.332 16 W C -0.975 175.697 176.519 0.255 0.000 1.052 16 W CA -0.582 56.829 57.345 0.109 0.000 1.223 16 W CB 1.764 31.196 29.460 -0.047 0.000 1.383 16 W HN 0.124 nan 8.180 nan 0.000 0.524 17 V N 4.781 124.976 119.914 0.468 0.000 2.769 17 V HA 0.506 4.626 4.120 0.000 0.000 0.312 17 V C -1.059 175.178 176.094 0.239 0.000 1.061 17 V CA -1.106 61.382 62.300 0.313 0.000 0.931 17 V CB 1.890 33.822 31.823 0.181 0.000 1.010 17 V HN 0.309 nan 8.190 nan 0.000 0.433 18 I N 4.825 125.311 120.570 -0.140 0.000 2.465 18 I HA 0.844 5.014 4.170 0.000 0.000 0.291 18 I C -0.332 175.572 176.117 -0.355 0.000 1.014 18 I CA -0.361 60.655 61.300 -0.473 0.000 1.093 18 I CB 1.373 38.561 38.000 -1.354 0.000 1.267 18 I HN 0.877 nan 8.210 nan 0.000 0.431 19 R N 3.374 123.714 120.500 -0.267 0.000 2.752 19 R HA 0.793 5.133 4.340 0.000 0.000 0.271 19 R C -1.177 175.036 176.300 -0.144 0.000 1.026 19 R CA -0.538 55.456 56.100 -0.177 0.000 0.901 19 R CB 1.100 31.346 30.300 -0.090 0.000 1.243 19 R HN 0.593 nan 8.270 nan 0.000 0.463 20 T N -2.640 111.851 114.554 -0.104 0.000 2.876 20 T HA 0.199 4.549 4.350 0.000 0.000 0.277 20 T C 0.570 175.242 174.700 -0.046 0.000 0.997 20 T CA -0.096 61.962 62.100 -0.070 0.000 0.966 20 T CB 0.906 69.734 68.868 -0.067 0.000 1.312 20 T HN 0.708 nan 8.240 nan 0.000 0.598 21 D N -0.394 119.987 120.400 -0.032 0.000 2.371 21 D HA -0.010 4.630 4.640 0.000 0.000 0.221 21 D C 1.518 177.805 176.300 -0.023 0.000 0.986 21 D CA 0.912 54.898 54.000 -0.023 0.000 0.899 21 D CB -0.268 40.523 40.800 -0.015 0.000 0.902 21 D HN 0.570 nan 8.370 nan 0.000 0.530 22 S N -1.967 113.715 115.700 -0.028 0.000 2.817 22 S HA 0.606 5.076 4.470 0.000 0.000 0.262 22 S C 0.301 174.884 174.600 -0.028 0.000 1.051 22 S CA -0.036 58.149 58.200 -0.024 0.000 1.185 22 S CB 0.505 63.692 63.200 -0.021 0.000 1.152 22 S HN 0.451 nan 8.310 nan 0.000 0.653 23 A N 0.557 123.354 122.820 -0.038 0.000 2.604 23 A HA 0.713 5.033 4.320 0.000 0.000 0.295 23 A C -1.339 176.213 177.584 -0.054 0.000 1.067 23 A CA -0.597 51.416 52.037 -0.040 0.000 0.683 23 A CB 1.460 20.436 19.000 -0.041 0.000 1.281 23 A HN 0.506 nan 8.150 nan 0.000 0.407 24 V N 2.764 122.649 119.914 -0.048 0.000 2.364 24 V HA 0.253 4.373 4.120 0.000 0.000 0.272 24 V C 0.755 176.802 176.094 -0.078 0.000 1.036 24 V CA -0.008 62.254 62.300 -0.063 0.000 0.880 24 V CB 0.823 32.625 31.823 -0.036 0.000 0.991 24 V HN 0.811 nan 8.190 nan 0.000 0.460 25 L N 3.920 125.063 121.223 -0.134 0.000 2.477 25 L HA 0.490 4.830 4.340 0.000 0.000 0.220 25 L C 1.037 177.820 176.870 -0.145 0.000 1.106 25 L CA 0.635 55.407 54.840 -0.113 0.000 0.851 25 L CB 0.285 42.254 42.059 -0.150 0.000 0.994 25 L HN 0.787 nan 8.230 nan 0.000 0.462 26 G N -0.129 108.547 108.800 -0.207 0.000 2.691 26 G HA2 0.446 4.406 3.960 0.000 0.000 0.298 26 G HA3 0.446 4.406 3.960 0.000 0.000 0.298 26 G C -1.573 173.301 174.900 -0.043 0.000 1.471 26 G CA -0.448 44.550 45.100 -0.169 0.000 0.912 26 G HN -0.097 nan 8.290 nan 0.000 0.553 27 E N 0.159 120.392 120.200 0.055 0.000 2.256 27 E HA 0.665 5.015 4.350 0.000 0.000 0.268 27 E C -1.206 175.491 176.600 0.162 0.000 0.877 27 E CA -0.759 55.712 56.400 0.118 0.000 0.757 27 E CB 2.842 32.550 29.700 0.013 0.000 1.183 27 E HN 0.430 nan 8.360 nan 0.000 0.418 28 T N 2.035 116.723 114.554 0.224 0.000 2.894 28 T HA 0.357 4.707 4.350 0.000 0.000 0.309 28 T C -0.218 174.566 174.700 0.139 0.000 1.208 28 T CA -0.479 61.716 62.100 0.160 0.000 1.016 28 T CB 0.877 69.853 68.868 0.181 0.000 1.192 28 T HN 0.403 nan 8.240 nan 0.000 0.491 29 L N 3.007 124.285 121.223 0.091 0.000 2.667 29 L HA 0.416 4.756 4.340 0.000 0.000 0.232 29 L C 0.698 177.614 176.870 0.078 0.000 1.138 29 L CA 0.236 55.131 54.840 0.092 0.000 0.921 29 L CB -0.077 42.017 42.059 0.058 0.000 1.180 29 L HN 0.580 nan 8.230 nan 0.000 0.487 30 N N 0.283 119.021 118.700 0.062 0.000 2.451 30 N HA 0.271 5.011 4.740 0.000 0.000 0.271 30 N C 0.127 175.668 175.510 0.051 0.000 1.410 30 N CA -0.205 52.880 53.050 0.058 0.000 0.884 30 N CB 1.092 39.624 38.487 0.075 0.000 1.332 30 N HN 0.110 nan 8.380 nan 0.000 0.498 31 A N 0.694 123.473 122.820 -0.068 0.000 2.425 31 A HA 0.401 4.722 4.320 0.000 0.000 0.242 31 A C -0.002 177.469 177.584 -0.188 0.000 1.077 31 A CA 0.219 52.112 52.037 -0.241 0.000 0.781 31 A CB 0.221 18.831 19.000 -0.649 0.000 1.020 31 A HN 0.309 nan 8.150 nan 0.000 0.494 32 I N 0.973 121.456 120.570 -0.144 0.000 2.433 32 I HA 0.261 4.431 4.170 0.000 0.000 0.292 32 I C 0.271 176.294 176.117 -0.156 0.000 1.001 32 I CA -0.186 61.024 61.300 -0.150 0.000 1.119 32 I CB 1.740 39.625 38.000 -0.192 0.000 1.289 32 I HN 0.769 nan 8.210 nan 0.000 0.438 33 E N 7.300 127.396 120.200 -0.174 0.000 2.174 33 E HA 0.398 4.748 4.350 0.000 0.000 0.282 33 E C -1.531 175.041 176.600 -0.046 0.000 0.992 33 E CA -0.636 55.681 56.400 -0.139 0.000 0.803 33 E CB 1.676 31.273 29.700 -0.172 0.000 1.090 33 E HN 0.494 nan 8.360 nan 0.000 0.396 34 L N 4.401 125.650 121.223 0.043 0.000 2.325 34 L HA 0.467 4.807 4.340 0.000 0.000 0.281 34 L C -1.225 175.687 176.870 0.070 0.000 1.004 34 L CA -0.283 54.584 54.840 0.045 0.000 0.823 34 L CB 1.686 43.790 42.059 0.075 0.000 1.236 34 L HN 0.459 nan 8.230 nan 0.000 0.415 35 T N 3.314 117.890 114.554 0.036 0.000 2.786 35 T HA 0.282 4.632 4.350 0.000 0.000 0.283 35 T C -0.700 174.029 174.700 0.047 0.000 0.992 35 T CA -0.409 61.720 62.100 0.048 0.000 0.954 35 T CB 1.505 70.394 68.868 0.034 0.000 0.934 35 T HN 0.592 nan 8.240 nan 0.000 0.440 36 E N 2.677 122.914 120.200 0.062 0.000 2.073 36 E HA 0.497 4.847 4.350 0.000 0.000 0.269 36 E C 0.942 177.585 176.600 0.072 0.000 0.917 36 E CA -0.173 56.268 56.400 0.067 0.000 0.757 36 E CB 0.255 29.991 29.700 0.061 0.000 1.111 36 E HN 0.920 nan 8.360 nan 0.000 0.410 37 G N 3.418 112.269 108.800 0.085 0.000 2.566 37 G HA2 -0.362 3.599 3.960 0.000 0.000 0.280 37 G HA3 -0.362 3.599 3.960 0.000 0.000 0.280 37 G C 0.536 175.437 174.900 0.002 0.000 1.225 37 G CA 0.289 45.397 45.100 0.014 0.000 0.966 37 G HN 0.858 nan 8.290 nan 0.000 0.560 38 S N 0.349 116.042 115.700 -0.012 0.000 2.614 38 S HA 0.407 4.877 4.470 0.000 0.000 0.230 38 S C 0.918 175.530 174.600 0.021 0.000 0.952 38 S CA 0.358 58.558 58.200 -0.001 0.000 0.949 38 S CB 0.169 63.359 63.200 -0.016 0.000 0.786 38 S HN 0.735 nan 8.310 nan 0.000 0.478 39 R N 1.729 122.250 120.500 0.034 0.000 2.738 39 R HA 0.203 4.543 4.340 0.000 0.000 0.268 39 R C -0.612 175.723 176.300 0.059 0.000 1.062 39 R CA -0.421 55.710 56.100 0.050 0.000 1.158 39 R CB 0.163 30.501 30.300 0.063 0.000 1.046 39 R HN 0.277 nan 8.270 nan 0.000 0.493 40 D N 3.034 123.476 120.400 0.070 0.000 2.455 40 D HA 0.049 4.689 4.640 0.000 0.000 0.241 40 D C -1.915 174.440 176.300 0.091 0.000 1.138 40 D CA -0.910 53.138 54.000 0.080 0.000 0.877 40 D CB 0.402 41.256 40.800 0.091 0.000 1.187 40 D HN 0.247 nan 8.370 nan 0.000 0.451 41 P HA 0.046 nan 4.420 nan 0.000 0.269 41 P C -0.583 176.775 177.300 0.095 0.000 1.215 41 P CA -0.298 62.847 63.100 0.076 0.000 0.780 41 P CB 0.732 32.457 31.700 0.041 0.000 0.898 42 V N 3.713 123.700 119.914 0.121 0.000 2.495 42 V HA 0.269 4.389 4.120 0.000 0.000 0.298 42 V C 0.428 176.546 176.094 0.041 0.000 1.031 42 V CA -0.802 61.575 62.300 0.127 0.000 0.871 42 V CB 1.616 33.600 31.823 0.268 0.000 0.988 42 V HN 0.367 nan 8.190 nan 0.000 0.432 43 I N 4.501 125.020 120.570 -0.084 0.000 2.342 43 I HA 0.369 4.540 4.170 0.000 0.000 0.291 43 I C -0.557 175.430 176.117 -0.216 0.000 1.010 43 I CA -0.481 60.686 61.300 -0.222 0.000 1.308 43 I CB 0.685 38.441 38.000 -0.406 0.000 1.400 43 I HN 0.517 nan 8.210 nan 0.000 0.488 44 Y N 5.707 125.934 120.300 -0.123 0.000 2.331 44 Y HA 0.443 4.993 4.550 0.000 0.000 0.338 44 Y C -0.208 175.768 175.900 0.127 0.000 0.992 44 Y CA -0.357 57.789 58.100 0.078 0.000 1.121 44 Y CB 1.392 39.887 38.460 0.059 0.000 1.184 44 Y HN 0.293 nan 8.280 nan 0.000 0.469 45 F N 5.364 125.478 119.950 0.274 0.000 2.421 45 F HA 0.454 4.982 4.527 0.000 0.000 0.337 45 F C -2.101 173.605 175.800 -0.156 0.000 1.105 45 F CA -2.905 55.181 58.000 0.144 0.000 1.049 45 F CB 1.111 40.190 39.000 0.131 0.000 1.139 45 F HN 0.304 nan 8.300 nan 0.000 0.479 46 P HA 0.108 nan 4.420 nan 0.000 0.271 46 P C 0.513 177.576 177.300 -0.395 0.000 1.216 46 P CA -0.205 62.317 63.100 -0.964 0.000 0.771 46 P CB 0.987 32.244 31.700 -0.739 0.000 0.864 47 R N 3.054 123.319 120.500 -0.392 0.000 2.105 47 R HA -0.177 4.163 4.340 0.000 0.000 0.239 47 R C 2.050 178.222 176.300 -0.214 0.000 1.135 47 R CA 1.855 57.794 56.100 -0.268 0.000 0.967 47 R CB -0.223 29.934 30.300 -0.239 0.000 0.861 47 R HN 0.594 nan 8.270 nan 0.000 0.442 48 E N -0.467 119.622 120.200 -0.185 0.000 2.331 48 E HA -0.195 4.155 4.350 0.000 0.000 0.199 48 E C 0.278 176.818 176.600 -0.100 0.000 1.008 48 E CA 1.282 57.606 56.400 -0.126 0.000 0.843 48 E CB -0.003 29.637 29.700 -0.100 0.000 0.761 48 E HN 0.329 nan 8.360 nan 0.000 0.507 49 D N 0.746 121.089 120.400 -0.095 0.000 2.369 49 D HA 0.140 4.780 4.640 0.000 0.000 0.211 49 D C -0.294 175.978 176.300 -0.046 0.000 1.077 49 D CA 0.051 54.027 54.000 -0.040 0.000 0.842 49 D CB 0.921 41.733 40.800 0.020 0.000 0.947 49 D HN -0.018 nan 8.370 nan 0.000 0.509 50 V N 1.003 120.853 119.914 -0.107 0.000 2.547 50 V HA 0.646 4.766 4.120 0.000 0.000 0.299 50 V C 0.605 176.610 176.094 -0.149 0.000 1.040 50 V CA -1.071 61.142 62.300 -0.146 0.000 0.913 50 V CB 1.697 33.385 31.823 -0.225 0.000 0.992 50 V HN 0.071 nan 8.190 nan 0.000 0.449 56 D N 2.411 123.018 120.400 0.345 0.000 2.408 56 D HA 0.197 4.837 4.640 0.000 0.000 0.243 56 D C -0.450 176.003 176.300 0.256 0.000 1.075 56 D CA -0.631 53.522 54.000 0.255 0.000 0.832 56 D CB 2.603 43.479 40.800 0.127 0.000 1.162 56 D HN 0.414 nan 8.370 nan 0.000 0.515 57 K N 0.975 121.474 120.400 0.164 0.000 2.485 57 K HA 0.077 4.397 4.320 0.000 0.000 0.277 57 K C 0.179 176.686 176.600 -0.156 0.000 0.990 57 K CA 0.125 56.249 56.287 -0.272 0.000 0.994 57 K CB 0.672 33.048 32.500 -0.207 0.000 0.906 57 K HN 0.294 nan 8.250 nan 0.000 0.488 58 S N 2.136 117.707 115.700 -0.214 0.000 2.690 58 S HA 0.162 4.632 4.470 0.000 0.000 0.291 58 S C 0.722 175.280 174.600 -0.070 0.000 1.138 58 S CA -0.691 57.462 58.200 -0.078 0.000 1.013 58 S CB 1.257 64.448 63.200 -0.014 0.000 1.053 58 S HN 0.679 nan 8.310 nan 0.000 0.539 59 E N 1.203 121.376 120.200 -0.045 0.000 2.152 59 E HA -0.045 4.305 4.350 0.000 0.000 0.192 59 E C 0.453 177.027 176.600 -0.043 0.000 0.983 59 E CA 0.493 56.869 56.400 -0.040 0.000 0.818 59 E CB -0.189 29.491 29.700 -0.035 0.000 0.758 59 E HN 0.551 nan 8.360 nan 0.000 0.467 60 K N 1.638 121.998 120.400 -0.067 0.000 2.448 60 K HA 0.108 4.428 4.320 0.000 0.000 0.278 60 K C -0.197 176.390 176.600 -0.021 0.000 1.009 60 K CA -0.060 56.150 56.287 -0.129 0.000 0.995 60 K CB 0.593 32.897 32.500 -0.326 0.000 0.917 60 K HN -0.123 nan 8.250 nan 0.000 0.481 61 V N 0.030 119.930 119.914 -0.024 0.000 3.007 61 V HA 0.691 4.811 4.120 0.000 0.000 0.311 61 V C -0.730 175.401 176.094 0.062 0.000 1.120 61 V CA -0.674 61.689 62.300 0.104 0.000 0.980 61 V CB 1.682 33.547 31.823 0.070 0.000 1.033 61 V HN 0.949 nan 8.190 nan 0.000 0.429 62 T N 0.066 114.727 114.554 0.179 0.000 2.900 62 T HA 0.901 5.251 4.350 0.000 0.000 0.295 62 T C -0.309 174.468 174.700 0.128 0.000 1.044 62 T CA -0.187 61.979 62.100 0.110 0.000 0.995 62 T CB 1.712 70.648 68.868 0.112 0.000 1.072 62 T HN 1.990 nan 8.240 nan 0.000 0.473 63 A N 0.926 123.802 122.820 0.093 0.000 2.292 63 A HA 0.704 5.024 4.320 0.000 0.000 0.319 63 A C 0.125 177.768 177.584 0.098 0.000 1.206 63 A CA -0.855 51.243 52.037 0.102 0.000 0.835 63 A CB 0.314 19.350 19.000 0.060 0.000 1.164 63 A HN 1.351 nan 8.150 nan 0.000 0.505 64 C N 4.901 124.271 119.300 0.117 0.000 2.340 64 C HA 0.706 5.166 4.460 0.000 0.000 0.323 64 C C -1.627 173.362 174.990 -0.003 0.000 1.260 64 C CA -1.776 57.274 59.018 0.052 0.000 1.464 64 C CB 0.963 28.727 27.740 0.040 0.000 2.156 64 C HN 0.721 nan 8.230 nan 0.000 0.476 65 P HA -0.101 nan 4.420 nan 0.000 0.218 65 P C 1.356 178.624 177.300 -0.053 0.000 1.148 65 P CA 1.508 64.593 63.100 -0.025 0.000 0.822 65 P CB 0.143 31.830 31.700 -0.022 0.000 0.784 66 L N -1.335 119.842 121.223 -0.077 0.000 2.168 66 L HA 0.007 4.347 4.340 0.000 0.000 0.203 66 L C 2.150 178.923 176.870 -0.161 0.000 1.078 66 L CA 1.335 56.110 54.840 -0.108 0.000 0.780 66 L CB -0.441 41.553 42.059 -0.107 0.000 0.939 66 L HN -0.098 nan 8.230 nan 0.000 0.451 67 K N -0.514 119.740 120.400 -0.244 0.000 2.276 67 K HA 0.312 4.632 4.320 0.000 0.000 0.198 67 K C 0.857 177.266 176.600 -0.320 0.000 1.052 67 K CA 0.519 56.543 56.287 -0.438 0.000 0.984 67 K CB 0.620 32.554 32.500 -0.944 0.000 0.836 67 K HN 0.327 nan 8.250 nan 0.000 0.490 68 G N 1.675 110.397 108.800 -0.129 0.000 2.337 68 G HA2 -0.210 3.750 3.960 0.000 0.000 0.197 68 G HA3 -0.210 3.750 3.960 0.000 0.000 0.197 68 G C -1.561 173.498 174.900 0.266 0.000 1.238 68 G CA -0.718 44.420 45.100 0.063 0.000 1.119 68 G HN 0.152 nan 8.290 nan 0.000 0.514 69 E N 0.716 121.084 120.200 0.280 0.000 2.167 69 E HA 0.572 4.922 4.350 0.000 0.000 0.284 69 E C 0.401 177.106 176.600 0.174 0.000 1.016 69 E CA -0.069 56.469 56.400 0.231 0.000 0.817 69 E CB 0.892 30.668 29.700 0.126 0.000 1.080 69 E HN 1.060 nan 8.360 nan 0.000 0.397 70 A N 3.919 126.737 122.820 -0.003 0.000 2.309 70 A HA 0.330 4.650 4.320 0.000 0.000 0.290 70 A C -0.260 177.235 177.584 -0.147 0.000 1.206 70 A CA -0.484 51.270 52.037 -0.471 0.000 0.850 70 A CB 0.756 19.375 19.000 -0.636 0.000 1.118 70 A HN 0.581 nan 8.150 nan 0.000 0.523 71 S N 1.377 116.985 115.700 -0.153 0.000 2.554 71 S HA 0.570 5.040 4.470 0.000 0.000 0.278 71 S C -0.816 173.707 174.600 -0.129 0.000 1.242 71 S CA -0.048 58.130 58.200 -0.037 0.000 1.051 71 S CB 0.405 63.594 63.200 -0.019 0.000 0.986 71 S HN 0.541 nan 8.310 nan 0.000 0.502 72 Y N 0.608 120.841 120.300 -0.113 0.000 2.528 72 Y HA 0.598 5.148 4.550 0.000 0.000 0.335 72 Y C -0.609 175.121 175.900 -0.284 0.000 1.093 72 Y CA -0.726 57.363 58.100 -0.018 0.000 1.134 72 Y CB 1.113 39.579 38.460 0.009 0.000 1.253 72 Y HN 0.572 nan 8.280 nan 0.000 0.478 73 Y N -0.645 119.796 120.300 0.235 0.000 2.524 73 Y HA 0.476 5.026 4.550 0.000 0.000 0.347 73 Y C -0.301 175.689 175.900 0.149 0.000 1.005 73 Y CA -1.038 57.183 58.100 0.201 0.000 1.025 73 Y CB 2.296 40.936 38.460 0.301 0.000 1.275 73 Y HN 0.397 nan 8.280 nan 0.000 0.460 74 S N 2.813 118.648 115.700 0.224 0.000 2.578 74 S HA 0.661 5.131 4.470 0.000 0.000 0.283 74 S C -0.641 173.931 174.600 -0.046 0.000 1.195 74 S CA -0.599 57.653 58.200 0.087 0.000 1.050 74 S CB 0.542 63.778 63.200 0.060 0.000 1.012 74 S HN 0.404 nan 8.310 nan 0.000 0.511 75 I N 2.490 122.964 120.570 -0.161 0.000 2.406 75 I HA 0.380 4.550 4.170 0.000 0.000 0.290 75 I C -0.688 175.322 176.117 -0.179 0.000 0.999 75 I CA -0.757 60.325 61.300 -0.363 0.000 1.124 75 I CB 1.716 39.444 38.000 -0.455 0.000 1.289 75 I HN 0.234 nan 8.210 nan 0.000 0.441 76 V N 5.139 124.967 119.914 -0.144 0.000 2.539 76 V HA 0.838 4.958 4.120 0.000 0.000 0.292 76 V C 0.556 176.608 176.094 -0.070 0.000 1.045 76 V CA -0.172 62.085 62.300 -0.071 0.000 0.945 76 V CB 1.372 33.177 31.823 -0.030 0.000 0.993 76 V HN 0.970 nan 8.190 nan 0.000 0.464 77 G N 1.528 110.298 108.800 -0.049 0.000 2.749 77 G HA2 0.576 4.536 3.960 0.000 0.000 0.300 77 G HA3 0.576 4.536 3.960 0.000 0.000 0.300 77 G C 0.611 175.495 174.900 -0.025 0.000 1.352 77 G CA 0.092 45.168 45.100 -0.041 0.000 0.789 77 G HN 0.827 nan 8.290 nan 0.000 0.509 78 A N -0.325 122.482 122.820 -0.022 0.000 1.948 78 A HA 0.018 4.338 4.320 0.000 0.000 0.220 78 A C 2.290 179.866 177.584 -0.013 0.000 1.177 78 A CA 2.814 54.842 52.037 -0.015 0.000 0.636 78 A CB -0.613 18.378 19.000 -0.014 0.000 0.815 78 A HN 0.849 nan 8.150 nan 0.000 0.449 79 S N -1.512 114.179 115.700 -0.015 0.000 2.558 79 S HA 0.461 4.931 4.470 0.000 0.000 0.217 79 S C 0.887 175.481 174.600 -0.010 0.000 0.975 79 S CA 0.569 58.763 58.200 -0.011 0.000 0.912 79 S CB 0.049 63.243 63.200 -0.011 0.000 0.776 79 S HN 1.541 nan 8.310 nan 0.000 0.526 80 G N 0.805 109.597 108.800 -0.014 0.000 2.315 80 G HA2 0.050 4.010 3.960 0.000 0.000 0.296 80 G HA3 0.050 4.010 3.960 0.000 0.000 0.296 80 G C -0.981 173.909 174.900 -0.017 0.000 1.289 80 G CA -0.868 44.225 45.100 -0.012 0.000 0.996 80 G HN 0.100 nan 8.290 nan 0.000 0.487 81 T N 1.194 115.741 114.554 -0.012 0.000 2.832 81 T HA 0.550 4.900 4.350 0.000 0.000 0.296 81 T C 0.535 175.229 174.700 -0.011 0.000 0.968 81 T CA -0.100 61.991 62.100 -0.015 0.000 1.107 81 T CB 0.952 69.817 68.868 -0.004 0.000 0.916 81 T HN 0.541 nan 8.240 nan 0.000 0.517 82 L N 3.316 124.528 121.223 -0.019 0.000 2.288 82 L HA 0.368 4.708 4.340 0.000 0.000 0.283 82 L C 0.489 177.373 176.870 0.023 0.000 1.072 82 L CA -0.965 53.876 54.840 0.002 0.000 0.862 82 L CB 0.444 42.499 42.059 -0.007 0.000 1.245 82 L HN 0.509 nan 8.230 nan 0.000 0.432 83 K N 3.372 123.791 120.400 0.033 0.000 2.416 83 K HA -0.008 4.313 4.320 0.000 0.000 0.283 83 K C 0.284 176.935 176.600 0.084 0.000 1.037 83 K CA 0.191 56.504 56.287 0.043 0.000 0.995 83 K CB 0.255 32.769 32.500 0.023 0.000 0.938 83 K HN 0.458 nan 8.250 nan 0.000 0.475 84 D N 2.442 122.913 120.400 0.119 0.000 2.811 84 D HA -0.238 4.402 4.640 0.000 0.000 0.231 84 D C 0.165 176.664 176.300 0.331 0.000 1.157 84 D CA 1.245 55.380 54.000 0.225 0.000 0.716 84 D CB -1.258 39.597 40.800 0.092 0.000 1.077 84 D HN 0.614 nan 8.370 nan 0.000 0.428 85 A N -0.969 121.994 122.820 0.239 0.000 2.238 85 A HA 0.471 4.791 4.320 0.000 0.000 0.208 85 A C 1.094 178.813 177.584 0.224 0.000 1.177 85 A CA 1.254 53.436 52.037 0.240 0.000 0.804 85 A CB 0.494 19.583 19.000 0.148 0.000 0.823 85 A HN 0.501 nan 8.150 nan 0.000 0.482 86 A N -1.013 121.920 122.820 0.188 0.000 2.498 86 A HA 0.705 5.025 4.320 0.000 0.000 0.298 86 A C -0.979 176.593 177.584 -0.019 0.000 1.075 86 A CA -0.505 51.410 52.037 -0.203 0.000 0.714 86 A CB 0.714 19.531 19.000 -0.306 0.000 1.299 86 A HN 1.046 nan 8.150 nan 0.000 0.407 87 W N -0.096 120.977 121.300 -0.379 0.000 3.047 87 W HA 0.836 5.496 4.660 0.000 0.000 0.341 87 W C -0.628 175.702 176.519 -0.315 0.000 1.225 87 W CA -0.655 56.391 57.345 -0.498 0.000 1.150 87 W CB 1.227 30.068 29.460 -1.033 0.000 1.470 87 W HN 1.066 nan 8.180 nan 0.000 0.578 88 S N 0.499 116.171 115.700 -0.047 0.000 2.543 88 S HA 0.445 4.915 4.470 0.000 0.000 0.271 88 S C -2.076 172.466 174.600 -0.096 0.000 1.148 88 S CA -0.670 57.541 58.200 0.017 0.000 0.914 88 S CB 0.468 63.704 63.200 0.060 0.000 1.096 88 S HN 0.423 nan 8.310 nan 0.000 0.471 89 Y N 3.333 123.753 120.300 0.200 0.000 2.627 89 Y HA 0.280 4.830 4.550 0.000 0.000 0.347 89 Y C 1.507 177.456 175.900 0.082 0.000 1.099 89 Y CA -0.238 57.928 58.100 0.109 0.000 1.408 89 Y CB 0.417 38.906 38.460 0.048 0.000 1.247 89 Y HN 0.734 nan 8.280 nan 0.000 0.506 90 E N 0.717 121.015 120.200 0.162 0.000 2.299 90 E HA 0.005 4.355 4.350 0.000 0.000 0.193 90 E C 0.133 176.798 176.600 0.109 0.000 0.998 90 E CA 0.560 57.036 56.400 0.127 0.000 0.851 90 E CB 0.301 30.066 29.700 0.108 0.000 0.795 90 E HN 0.272 nan 8.360 nan 0.000 0.492 91 S N 1.879 117.648 115.700 0.116 0.000 2.204 91 S HA 0.245 4.715 4.470 0.000 0.000 0.147 91 S C -2.486 172.160 174.600 0.078 0.000 1.711 91 S CA -1.005 57.243 58.200 0.081 0.000 1.274 91 S CB 0.970 64.208 63.200 0.064 0.000 1.257 91 S HN 0.036 nan 8.310 nan 0.000 0.404 92 P HA 0.236 nan 4.420 nan 0.000 0.272 92 P C 0.064 177.348 177.300 -0.026 0.000 1.230 92 P CA -0.419 62.689 63.100 0.012 0.000 0.788 92 P CB 0.637 32.310 31.700 -0.044 0.000 0.949 93 K N 0.625 120.988 120.400 -0.062 0.000 2.187 93 K HA 0.051 4.371 4.320 0.000 0.000 0.247 93 K C 0.463 177.021 176.600 -0.070 0.000 1.019 93 K CA -0.212 56.038 56.287 -0.060 0.000 0.893 93 K CB 0.241 32.696 32.500 -0.074 0.000 1.025 93 K HN 0.485 nan 8.250 nan 0.000 0.500 94 E N -0.449 119.717 120.200 -0.057 0.000 2.414 94 E HA -0.025 4.325 4.350 0.000 0.000 0.263 94 E C 0.639 177.196 176.600 -0.072 0.000 1.000 94 E CA 1.107 57.474 56.400 -0.056 0.000 0.914 94 E CB 0.220 29.894 29.700 -0.044 0.000 0.948 94 E HN 0.706 nan 8.360 nan 0.000 0.444 95 G N 3.514 112.271 108.800 -0.073 0.000 2.234 95 G HA2 -0.263 3.697 3.960 0.000 0.000 0.235 95 G HA3 -0.263 3.697 3.960 0.000 0.000 0.235 95 G C 0.558 175.394 174.900 -0.108 0.000 0.997 95 G CA 0.241 45.292 45.100 -0.083 0.000 0.623 95 G HN 0.524 nan 8.290 nan 0.000 0.514 96 L N 0.629 121.778 121.223 -0.124 0.000 2.965 96 L HA 0.383 4.723 4.340 0.000 0.000 0.254 96 L C 1.686 178.460 176.870 -0.160 0.000 1.220 96 L CA -0.031 54.708 54.840 -0.168 0.000 1.023 96 L CB 0.663 42.595 42.059 -0.211 0.000 1.355 96 L HN 0.116 nan 8.230 nan 0.000 0.545 97 E N 0.881 121.012 120.200 -0.116 0.000 2.338 97 E HA -0.117 4.233 4.350 0.000 0.000 0.197 97 E C 2.274 178.803 176.600 -0.117 0.000 1.007 97 E CA 0.938 57.285 56.400 -0.088 0.000 0.849 97 E CB -0.028 29.640 29.700 -0.053 0.000 0.774 97 E HN 0.468 nan 8.360 nan 0.000 0.506 98 A N 1.255 123.973 122.820 -0.170 0.000 2.024 98 A HA -0.138 4.182 4.320 0.000 0.000 0.220 98 A C 2.068 179.363 177.584 -0.482 0.000 1.164 98 A CA 1.278 53.172 52.037 -0.238 0.000 0.643 98 A CB -0.767 18.098 19.000 -0.225 0.000 0.806 98 A HN 0.458 nan 8.150 nan 0.000 0.451 99 I N -3.586 116.692 120.570 -0.487 0.000 3.904 99 I HA 0.525 4.695 4.170 0.000 0.000 0.333 99 I C 0.769 176.777 176.117 -0.181 0.000 1.361 99 I CA -0.277 60.622 61.300 -0.668 0.000 1.116 99 I CB -0.143 37.471 38.000 -0.643 0.000 1.028 99 I HN 0.126 nan 8.210 nan 0.000 0.398 100 A N 1.786 124.581 122.820 -0.041 0.000 2.545 100 A HA 0.415 4.735 4.320 0.000 0.000 0.253 100 A C 1.595 179.328 177.584 0.248 0.000 1.074 100 A CA 0.744 52.843 52.037 0.104 0.000 0.760 100 A CB -0.764 18.278 19.000 0.070 0.000 1.005 100 A HN 1.155 nan 8.150 nan 0.000 0.506 101 G N 1.231 110.161 108.800 0.216 0.000 2.184 101 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 101 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 101 G C 0.115 175.128 174.900 0.190 0.000 0.975 101 G CA 0.647 45.849 45.100 0.170 0.000 0.642 101 G HN 0.760 nan 8.290 nan 0.000 0.536 102 Y N 0.128 120.466 120.300 0.063 0.000 2.379 102 Y HA 0.574 5.124 4.550 0.000 0.000 0.337 102 Y C 1.059 177.015 175.900 0.093 0.000 1.238 102 Y CA -0.822 57.342 58.100 0.106 0.000 1.405 102 Y CB 0.552 39.128 38.460 0.194 0.000 1.310 102 Y HN 0.010 nan 8.280 nan 0.000 0.569 103 L N 2.246 123.536 121.223 0.113 0.000 2.325 103 L HA 0.703 5.043 4.340 0.000 0.000 0.278 103 L C 0.069 176.665 176.870 -0.456 0.000 1.023 103 L CA -0.689 53.982 54.840 -0.281 0.000 0.811 103 L CB 1.028 42.820 42.059 -0.445 0.000 1.249 103 L HN 0.761 nan 8.230 nan 0.000 0.431 104 A N 2.996 125.117 122.820 -1.164 0.000 2.386 104 A HA 0.910 5.230 4.320 0.000 0.000 0.308 104 A C -1.431 174.996 177.584 -1.929 0.000 1.128 104 A CA -0.386 50.824 52.037 -1.378 0.000 0.789 104 A CB 1.541 19.479 19.000 -1.771 0.000 1.325 104 A HN 0.459 nan 8.150 nan 0.000 0.437 105 F N -0.218 119.167 119.950 -0.941 0.000 2.578 105 F HA 0.607 5.134 4.527 0.000 0.000 0.311 105 F C 0.638 176.314 175.800 -0.207 0.000 1.094 105 F CA -0.448 57.223 58.000 -0.549 0.000 0.923 105 F CB 2.169 41.017 39.000 -0.252 0.000 1.230 105 F HN 0.713 nan 8.300 nan 0.000 0.450 106 A N 4.154 127.115 122.820 0.235 0.000 2.484 106 A HA 0.338 4.659 4.320 0.000 0.000 0.268 106 A C -1.716 176.015 177.584 0.245 0.000 1.114 106 A CA -0.988 51.278 52.037 0.382 0.000 0.780 106 A CB -0.249 18.977 19.000 0.376 0.000 1.061 106 A HN 0.536 nan 8.150 nan 0.000 0.505 107 P HA -0.121 nan 4.420 nan 0.000 0.230 107 P C 0.591 177.962 177.300 0.119 0.000 1.158 107 P CA 1.021 64.216 63.100 0.157 0.000 0.769 107 P CB 0.062 31.855 31.700 0.155 0.000 0.807 108 D N 0.066 120.540 120.400 0.124 0.000 2.264 108 D HA -0.124 4.516 4.640 0.000 0.000 0.208 108 D C 1.271 177.614 176.300 0.072 0.000 0.966 108 D CA 1.134 55.187 54.000 0.090 0.000 0.864 108 D CB -0.706 40.146 40.800 0.086 0.000 0.933 108 D HN 0.320 nan 8.370 nan 0.000 0.499 109 C N -1.297 118.051 119.300 0.079 0.000 3.865 109 C HA 0.468 4.928 4.460 0.000 0.000 0.297 109 C C 0.568 175.580 174.990 0.037 0.000 1.758 109 C CA -0.002 59.048 59.018 0.053 0.000 1.778 109 C CB -0.571 27.201 27.740 0.053 0.000 3.158 109 C HN 0.273 nan 8.230 nan 0.000 0.598 110 T N -1.549 113.035 114.554 0.049 0.000 2.883 110 T HA 0.617 4.967 4.350 0.000 0.000 0.296 110 T C -1.405 173.303 174.700 0.013 0.000 1.117 110 T CA -0.262 61.838 62.100 0.001 0.000 1.006 110 T CB 2.311 71.168 68.868 -0.017 0.000 1.191 110 T HN 0.436 nan 8.240 nan 0.000 0.508 111 K N 1.224 121.610 120.400 -0.023 0.000 2.345 111 K HA 0.706 5.026 4.320 0.000 0.000 0.255 111 K C -1.677 174.933 176.600 0.017 0.000 0.934 111 K CA -0.784 55.512 56.287 0.014 0.000 0.801 111 K CB 1.851 34.356 32.500 0.008 0.000 1.137 111 K HN 0.563 nan 8.250 nan 0.000 0.424 112 V N 2.456 122.438 119.914 0.114 0.000 2.680 112 V HA 0.872 4.993 4.120 0.000 0.000 0.309 112 V C -0.040 176.238 176.094 0.307 0.000 1.052 112 V CA -0.349 62.102 62.300 0.251 0.000 0.908 112 V CB 1.724 33.751 31.823 0.341 0.000 1.001 112 V HN 0.999 nan 8.190 nan 0.000 0.431 113 G N 2.813 111.821 108.800 0.347 0.000 2.387 113 G HA2 0.420 4.380 3.960 0.000 0.000 0.294 113 G HA3 0.420 4.380 3.960 0.000 0.000 0.294 113 G C -1.740 172.835 174.900 -0.540 0.000 1.509 113 G CA -0.681 44.410 45.100 -0.015 0.000 0.806 113 G HN 0.632 nan 8.290 nan 0.000 0.546 114 Q N -0.197 118.862 119.800 -1.236 0.000 2.327 114 Q HA 0.487 4.827 4.340 0.000 0.000 0.254 114 Q C -0.583 175.126 176.000 -0.485 0.000 0.952 114 Q CA -0.576 54.454 55.803 -1.288 0.000 0.884 114 Q CB 0.871 28.858 28.738 -1.251 0.000 1.224 114 Q HN 0.577 nan 8.270 nan 0.000 0.422 115 Y N 0.000 120.062 120.300 -0.397 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 38.385 38.460 -0.126 0.000 1.050 115 Y HN 0.000 nan 8.280 nan 0.000 0.758