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 2b4z_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDVEKGKKIF VQKCAQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGFSYTD DATA SEQUENCE ANKNKGITWG EETLMEYLEN PKKYIPGTKM IFAGIKKKGE REDLIAYLKK DATA SEQUENCE ATNE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.982 3.960 0.036 0.000 0.244 1 G C 0.000 174.922 174.900 0.036 0.000 0.946 1 G CA 0.000 45.124 45.100 0.039 0.000 0.502 2 D N 1.043 121.466 120.400 0.038 0.000 2.365 2 D HA 0.262 4.923 4.640 0.036 0.000 0.237 2 D C 1.701 178.031 176.300 0.051 0.000 1.190 2 D CA -0.336 53.685 54.000 0.034 0.000 0.867 2 D CB 1.654 42.469 40.800 0.025 0.000 1.050 2 D HN 0.028 nan 8.370 nan 0.000 0.491 3 V N 4.547 124.496 119.914 0.059 0.000 2.332 3 V HA -0.222 3.920 4.120 0.036 0.000 0.248 3 V C 2.218 178.369 176.094 0.095 0.000 1.055 3 V CA 1.489 63.853 62.300 0.106 0.000 1.038 3 V CB -0.253 31.624 31.823 0.091 0.000 0.651 3 V HN 0.556 nan 8.190 nan 0.000 0.450 4 E N 0.147 120.373 120.200 0.042 0.000 2.106 4 E HA -0.171 4.201 4.350 0.036 0.000 0.192 4 E C 2.234 178.815 176.600 -0.032 0.000 0.984 4 E CA 1.011 57.412 56.400 0.001 0.000 0.806 4 E CB -0.238 29.463 29.700 0.003 0.000 0.750 4 E HN 0.599 nan 8.360 nan 0.000 0.458 5 K N -0.025 120.371 120.400 -0.008 0.000 2.097 5 K HA -0.039 4.303 4.320 0.036 0.000 0.205 5 K C 2.163 178.749 176.600 -0.023 0.000 1.050 5 K CA 1.058 57.337 56.287 -0.012 0.000 0.938 5 K CB -0.214 32.291 32.500 0.008 0.000 0.718 5 K HN 0.128 nan 8.250 nan 0.000 0.442 6 G N 1.734 110.535 108.800 0.001 0.000 2.422 6 G HA2 -0.262 3.720 3.960 0.036 0.000 0.218 6 G HA3 -0.262 3.720 3.960 0.036 0.000 0.218 6 G C 1.416 176.205 174.900 -0.186 0.000 1.140 6 G CA 0.552 45.666 45.100 0.024 0.000 0.775 6 G HN 0.220 nan 8.290 nan 0.000 0.545 7 K N 0.629 120.756 120.400 -0.455 0.000 2.057 7 K HA -0.074 4.268 4.320 0.036 0.000 0.207 7 K C 2.374 178.740 176.600 -0.391 0.000 1.049 7 K CA 1.497 57.197 56.287 -0.977 0.000 0.931 7 K CB -0.193 31.899 32.500 -0.681 0.000 0.714 7 K HN 0.282 nan 8.250 nan 0.000 0.440 8 K N 0.755 121.038 120.400 -0.195 0.000 2.057 8 K HA -0.128 4.214 4.320 0.036 0.000 0.207 8 K C 2.017 178.581 176.600 -0.060 0.000 1.049 8 K CA 1.527 57.757 56.287 -0.095 0.000 0.931 8 K CB -0.100 32.365 32.500 -0.058 0.000 0.714 8 K HN 0.167 nan 8.250 nan 0.000 0.440 9 I N 0.389 120.933 120.570 -0.043 0.000 2.226 9 I HA -0.248 3.944 4.170 0.036 0.000 0.245 9 I C 2.220 178.326 176.117 -0.017 0.000 1.100 9 I CA 1.035 62.330 61.300 -0.009 0.000 1.374 9 I CB -0.278 37.737 38.000 0.026 0.000 1.057 9 I HN 0.167 nan 8.210 nan 0.000 0.413 10 F N 1.755 121.626 119.950 -0.132 0.000 2.075 10 F HA -0.209 4.340 4.527 0.038 0.000 0.297 10 F C 2.460 178.215 175.800 -0.075 0.000 1.113 10 F CA 2.020 59.967 58.000 -0.088 0.000 1.218 10 F CB -0.332 38.636 39.000 -0.054 0.000 0.984 10 F HN -0.053 nan 8.300 nan 0.000 0.472 11 V N -1.098 118.844 119.914 0.047 0.000 2.759 11 V HA -0.236 3.906 4.120 0.036 0.000 0.256 11 V C 1.961 178.005 176.094 -0.085 0.000 1.080 11 V CA 2.062 64.362 62.300 -0.000 0.000 1.101 11 V CB -1.085 30.760 31.823 0.037 0.000 0.698 11 V HN 0.643 nan 8.190 nan 0.000 0.477 12 Q N 0.347 120.093 119.800 -0.089 0.000 2.297 12 Q HA 0.025 4.386 4.340 0.036 0.000 0.203 12 Q C 1.937 177.885 176.000 -0.086 0.000 0.931 12 Q CA 0.947 56.710 55.803 -0.067 0.000 0.885 12 Q CB 0.214 28.932 28.738 -0.034 0.000 0.991 12 Q HN 0.702 nan 8.270 nan 0.000 0.498 13 K N -1.679 118.633 120.400 -0.147 0.000 2.402 13 K HA 0.200 4.542 4.320 0.036 0.000 0.203 13 K C 1.147 177.536 176.600 -0.351 0.000 1.077 13 K CA 0.121 56.315 56.287 -0.155 0.000 1.051 13 K CB 1.170 33.641 32.500 -0.048 0.000 0.907 13 K HN 0.193 nan 8.250 nan 0.000 0.554 14 C N -0.512 118.454 119.300 -0.557 0.000 2.878 14 C HA 0.307 4.789 4.460 0.036 0.000 0.490 14 C C 2.554 177.144 174.990 -0.667 0.000 1.339 14 C CA 0.005 58.590 59.018 -0.721 0.000 2.353 14 C CB -0.023 27.003 27.740 -1.191 0.000 3.174 14 C HN 0.414 nan 8.230 nan 0.000 0.569 15 A N 2.424 124.767 122.820 -0.795 0.000 1.997 15 A HA -0.284 4.058 4.320 0.036 0.000 0.221 15 A C 2.276 179.794 177.584 -0.109 0.000 1.172 15 A CA 2.363 54.225 52.037 -0.291 0.000 0.645 15 A CB -0.700 18.258 19.000 -0.069 0.000 0.813 15 A HN 0.799 nan 8.150 nan 0.000 0.454 16 Q N -0.957 118.762 119.800 -0.135 0.000 2.364 16 Q HA -0.131 4.231 4.340 0.036 0.000 0.209 16 Q C 1.530 177.475 176.000 -0.092 0.000 0.977 16 Q CA 1.959 57.714 55.803 -0.080 0.000 0.885 16 Q CB -0.685 28.012 28.738 -0.069 0.000 0.941 16 Q HN 0.625 nan 8.270 nan 0.000 0.464 17 C N -0.174 119.034 119.300 -0.152 0.000 3.580 17 C HA 0.384 4.866 4.460 0.036 0.000 0.337 17 C C 0.248 174.998 174.990 -0.400 0.000 1.412 17 C CA -0.483 58.377 59.018 -0.265 0.000 1.797 17 C CB -0.133 27.395 27.740 -0.353 0.000 2.470 17 C HN 0.444 nan 8.230 nan 0.000 0.691 18 H N 0.739 119.791 119.070 -0.029 0.000 2.771 18 H HA 0.418 4.997 4.556 0.039 0.000 0.361 18 H C -0.455 174.998 175.328 0.207 0.000 1.108 18 H CA 0.232 56.322 56.048 0.071 0.000 1.201 18 H CB 1.982 31.813 29.762 0.115 0.000 1.681 18 H HN 0.229 nan 8.280 nan 0.000 0.534 19 T N -1.271 113.461 114.554 0.297 0.000 2.925 19 T HA 0.398 4.770 4.350 0.036 0.000 0.285 19 T C 1.164 175.970 174.700 0.178 0.000 1.021 19 T CA -0.593 61.640 62.100 0.222 0.000 1.042 19 T CB 1.560 70.492 68.868 0.107 0.000 1.037 19 T HN 0.372 nan 8.240 nan 0.000 0.481 20 V N -2.092 117.867 119.914 0.075 0.000 3.635 20 V HA 0.280 4.422 4.120 0.036 0.000 0.266 20 V C 0.837 176.943 176.094 0.020 0.000 1.316 20 V CA -0.132 62.152 62.300 -0.026 0.000 1.060 20 V CB -0.501 31.166 31.823 -0.261 0.000 0.820 20 V HN 0.982 nan 8.190 nan 0.000 0.447 21 E N 2.190 122.390 120.200 0.000 0.000 2.374 21 E HA 0.133 4.505 4.350 0.036 0.000 0.260 21 E C -0.233 176.273 176.600 -0.156 0.000 1.101 21 E CA -0.698 55.675 56.400 -0.046 0.000 0.907 21 E CB 1.256 30.920 29.700 -0.061 0.000 1.014 21 E HN 0.483 nan 8.360 nan 0.000 0.427 22 K N 0.252 120.371 120.400 -0.469 0.000 2.451 22 K HA 0.121 4.463 4.320 0.036 0.000 0.280 22 K C 0.776 177.200 176.600 -0.294 0.000 1.020 22 K CA 1.076 56.917 56.287 -0.743 0.000 1.008 22 K CB -0.269 31.712 32.500 -0.865 0.000 0.917 22 K HN 0.799 nan 8.250 nan 0.000 0.478 23 G N 2.583 111.267 108.800 -0.194 0.000 2.205 23 G HA2 -0.258 3.724 3.960 0.036 0.000 0.261 23 G HA3 -0.258 3.724 3.960 0.036 0.000 0.261 23 G C 0.433 175.270 174.900 -0.104 0.000 0.980 23 G CA -0.031 44.997 45.100 -0.120 0.000 0.632 23 G HN 0.985 nan 8.290 nan 0.000 0.533 24 G N 0.793 109.537 108.800 -0.095 0.000 2.353 24 G HA2 0.460 4.442 3.960 0.036 0.000 0.239 24 G HA3 0.460 4.442 3.960 0.036 0.000 0.239 24 G C 0.549 175.386 174.900 -0.105 0.000 1.295 24 G CA 0.590 45.653 45.100 -0.062 0.000 0.884 24 G HN 1.112 nan 8.290 nan 0.000 0.537 25 K N 1.708 122.063 120.400 -0.075 0.000 2.319 25 K HA 0.154 4.496 4.320 0.036 0.000 0.265 25 K C -0.414 176.146 176.600 -0.065 0.000 1.000 25 K CA -0.496 55.733 56.287 -0.097 0.000 0.943 25 K CB 0.621 33.109 32.500 -0.021 0.000 0.950 25 K HN 0.498 nan 8.250 nan 0.000 0.485 26 H N 1.368 120.476 119.070 0.063 0.000 2.551 26 H HA 0.258 4.830 4.556 0.027 0.000 0.358 26 H C 0.002 175.369 175.328 0.065 0.000 1.151 26 H CA -0.180 55.911 56.048 0.073 0.000 1.374 26 H CB 1.262 31.143 29.762 0.198 0.000 1.473 26 H HN 0.584 nan 8.280 nan 0.000 0.574 27 K N 0.276 120.777 120.400 0.167 0.000 2.015 27 K HA 0.193 4.535 4.320 0.036 0.000 0.300 27 K C 1.489 178.148 176.600 0.098 0.000 0.949 27 K CA -0.512 55.827 56.287 0.087 0.000 0.836 27 K CB -0.009 32.499 32.500 0.013 0.000 3.402 27 K HN 0.270 nan 8.250 nan 0.000 1.179 28 T N 0.975 115.534 114.554 0.009 0.000 2.788 28 T HA -0.047 4.325 4.350 0.036 0.000 0.268 28 T C 0.870 175.600 174.700 0.050 0.000 1.044 28 T CA 1.415 63.533 62.100 0.031 0.000 1.139 28 T CB -0.230 68.619 68.868 -0.031 0.000 0.867 28 T HN 0.552 nan 8.240 nan 0.000 0.454 29 G N 1.725 110.378 108.800 -0.244 0.000 2.537 29 G HA2 0.585 4.566 3.960 0.036 0.000 0.323 29 G HA3 0.585 4.566 3.960 0.036 0.000 0.323 29 G C -2.934 171.562 174.900 -0.673 0.000 1.207 29 G CA -1.645 43.115 45.100 -0.568 0.000 0.976 29 G HN -0.021 nan 8.290 nan 0.000 0.487 30 P HA 0.038 nan 4.420 nan 0.000 0.274 30 P C -0.284 177.070 177.300 0.091 0.000 1.231 30 P CA -0.543 62.132 63.100 -0.707 0.000 0.790 30 P CB 1.075 32.170 31.700 -1.009 0.000 0.951 31 N N 2.180 121.077 118.700 0.327 0.000 2.454 31 N HA -0.004 4.758 4.740 0.036 0.000 0.254 31 N C 0.429 176.030 175.510 0.153 0.000 1.228 31 N CA 0.035 53.197 53.050 0.185 0.000 0.900 31 N CB 0.330 38.840 38.487 0.039 0.000 1.089 31 N HN 0.360 nan 8.380 nan 0.000 0.449 32 L N 1.961 123.247 121.223 0.104 0.000 2.667 32 L HA 0.099 4.460 4.340 0.036 0.000 0.232 32 L C 0.551 177.441 176.870 0.035 0.000 1.138 32 L CA -0.423 54.429 54.840 0.020 0.000 0.921 32 L CB -0.624 41.388 42.059 -0.078 0.000 1.180 32 L HN 0.616 nan 8.230 nan 0.000 0.487 33 H N 0.930 120.001 119.070 0.002 0.000 2.964 33 H HA 0.268 4.870 4.556 0.076 0.000 0.328 33 H C 1.236 176.583 175.328 0.031 0.000 1.030 33 H CA 0.855 56.900 56.048 -0.005 0.000 1.445 33 H CB 0.683 30.438 29.762 -0.012 0.000 1.449 33 H HN 0.277 nan 8.280 nan 0.000 0.581 34 G N 3.790 112.238 108.800 -0.588 0.000 2.143 34 G HA2 -0.341 3.641 3.960 0.036 0.000 0.249 34 G HA3 -0.341 3.641 3.960 0.036 0.000 0.249 34 G C 1.026 175.897 174.900 -0.049 0.000 0.981 34 G CA 0.481 45.388 45.100 -0.323 0.000 0.665 34 G HN 0.688 nan 8.290 nan 0.000 0.528 35 L N -0.132 121.094 121.223 0.005 0.000 1.990 35 L HA 0.235 4.597 4.340 0.036 0.000 0.213 35 L C 1.507 178.446 176.870 0.114 0.000 1.072 35 L CA 1.668 56.535 54.840 0.046 0.000 0.755 35 L CB -0.512 41.516 42.059 -0.051 0.000 0.889 35 L HN 0.208 nan 8.230 nan 0.000 0.432 36 F N 0.638 120.576 119.950 -0.022 0.000 2.541 36 F HA 0.402 4.931 4.527 0.002 0.000 0.378 36 F C 1.578 177.392 175.800 0.022 0.000 1.068 36 F CA 0.608 58.623 58.000 0.024 0.000 1.199 36 F CB 0.014 39.002 39.000 -0.020 0.000 1.091 36 F HN 0.280 nan 8.300 nan 0.000 0.555 37 G N 2.485 111.375 108.800 0.148 0.000 2.176 37 G HA2 -0.276 3.706 3.960 0.036 0.000 0.232 37 G HA3 -0.276 3.706 3.960 0.036 0.000 0.232 37 G C 0.313 175.244 174.900 0.052 0.000 0.986 37 G CA -0.159 44.993 45.100 0.087 0.000 0.643 37 G HN 0.693 nan 8.290 nan 0.000 0.522 38 R N 0.659 121.204 120.500 0.075 0.000 2.604 38 R HA 0.599 4.961 4.340 0.036 0.000 0.287 38 R C 0.279 176.586 176.300 0.011 0.000 0.970 38 R CA -0.851 55.284 56.100 0.058 0.000 0.946 38 R CB 0.615 30.974 30.300 0.098 0.000 1.127 38 R HN -0.023 nan 8.270 nan 0.000 0.473 39 K N 1.280 121.645 120.400 -0.059 0.000 2.180 39 K HA 0.086 4.427 4.320 0.036 0.000 0.251 39 K C -0.111 176.376 176.600 -0.189 0.000 1.014 39 K CA -0.047 56.130 56.287 -0.183 0.000 0.913 39 K CB 0.780 33.188 32.500 -0.153 0.000 1.008 39 K HN 0.827 nan 8.250 nan 0.000 0.490 40 T N -2.355 111.977 114.554 -0.370 0.000 2.932 40 T HA 0.232 4.604 4.350 0.036 0.000 0.312 40 T C 1.009 175.538 174.700 -0.286 0.000 1.071 40 T CA 0.158 62.108 62.100 -0.249 0.000 1.128 40 T CB 0.374 69.028 68.868 -0.356 0.000 0.984 40 T HN 0.760 nan 8.240 nan 0.000 0.549 41 G N 2.388 110.881 108.800 -0.513 0.000 2.323 41 G HA2 -0.205 3.777 3.960 0.036 0.000 0.292 41 G HA3 -0.205 3.777 3.960 0.036 0.000 0.292 41 G C 0.502 174.956 174.900 -0.744 0.000 1.040 41 G CA 0.295 44.529 45.100 -1.442 0.000 0.942 41 G HN 0.760 nan 8.290 nan 0.000 0.506 42 Q N -1.313 118.344 119.800 -0.237 0.000 2.189 42 Q HA 0.441 4.803 4.340 0.036 0.000 0.223 42 Q C 1.282 177.410 176.000 0.214 0.000 0.828 42 Q CA 0.584 56.404 55.803 0.029 0.000 0.967 42 Q CB 0.794 29.539 28.738 0.013 0.000 1.139 42 Q HN 1.036 nan 8.270 nan 0.000 0.497 43 A N 3.242 126.298 122.820 0.393 0.000 2.491 43 A HA 0.389 4.731 4.320 0.036 0.000 0.261 43 A C -2.152 175.667 177.584 0.392 0.000 1.101 43 A CA -0.813 51.456 52.037 0.388 0.000 0.772 43 A CB -0.197 19.055 19.000 0.420 0.000 1.043 43 A HN -0.068 nan 8.150 nan 0.000 0.501 44 P HA 0.326 nan 4.420 nan 0.000 0.268 44 P C 1.039 178.539 177.300 0.332 0.000 1.205 44 P CA 1.497 64.753 63.100 0.260 0.000 0.771 44 P CB 0.815 32.629 31.700 0.190 0.000 0.858 45 G N 1.126 110.063 108.800 0.228 0.000 2.159 45 G HA2 -0.255 3.727 3.960 0.036 0.000 0.256 45 G HA3 -0.255 3.727 3.960 0.036 0.000 0.256 45 G C -0.255 174.676 174.900 0.053 0.000 0.977 45 G CA -0.355 44.871 45.100 0.210 0.000 0.652 45 G HN 0.521 nan 8.290 nan 0.000 0.531 46 F N 1.847 121.619 119.950 -0.297 0.000 2.495 46 F HA 0.690 5.241 4.527 0.039 0.000 0.327 46 F C 0.281 175.872 175.800 -0.349 0.000 1.103 46 F CA -0.846 56.801 58.000 -0.589 0.000 0.949 46 F CB 2.098 40.438 39.000 -1.100 0.000 1.142 46 F HN -0.031 nan 8.300 nan 0.000 0.457 47 S N 5.847 120.858 115.700 -1.148 0.000 2.681 47 S HA 0.254 4.746 4.470 0.036 0.000 0.313 47 S C -0.796 173.427 174.600 -0.628 0.000 1.137 47 S CA -0.224 57.582 58.200 -0.657 0.000 1.045 47 S CB -0.644 62.262 63.200 -0.490 0.000 1.208 47 S HN 0.477 nan 8.310 nan 0.000 0.523 48 Y N 1.835 122.085 120.300 -0.084 0.000 2.298 48 Y HA 0.264 4.831 4.550 0.029 0.000 0.329 48 Y C 1.766 177.701 175.900 0.057 0.000 1.293 48 Y CA -0.612 57.581 58.100 0.155 0.000 1.388 48 Y CB 0.422 39.015 38.460 0.222 0.000 1.309 48 Y HN 0.458 nan 8.280 nan 0.000 0.544 49 T N -2.402 112.325 114.554 0.290 0.000 2.828 49 T HA 0.055 4.427 4.350 0.036 0.000 0.290 49 T C 0.640 175.422 174.700 0.136 0.000 1.019 49 T CA -0.668 61.528 62.100 0.159 0.000 1.031 49 T CB 0.729 69.686 68.868 0.148 0.000 1.001 49 T HN 0.598 nan 8.240 nan 0.000 0.531 50 D N 0.763 121.210 120.400 0.077 0.000 2.178 50 D HA -0.057 4.605 4.640 0.036 0.000 0.202 50 D C 2.318 178.635 176.300 0.029 0.000 0.974 50 D CA 1.271 55.297 54.000 0.044 0.000 0.841 50 D CB -0.323 40.492 40.800 0.025 0.000 0.953 50 D HN 0.739 nan 8.370 nan 0.000 0.478 51 A N 1.446 124.293 122.820 0.045 0.000 1.883 51 A HA -0.260 4.082 4.320 0.036 0.000 0.217 51 A C 1.991 179.586 177.584 0.018 0.000 1.186 51 A CA 1.892 53.948 52.037 0.031 0.000 0.624 51 A CB -0.980 18.055 19.000 0.058 0.000 0.822 51 A HN 0.290 nan 8.150 nan 0.000 0.444 52 N N -0.847 117.895 118.700 0.070 0.000 2.106 52 N HA -0.148 4.614 4.740 0.036 0.000 0.188 52 N C 1.750 177.211 175.510 -0.080 0.000 1.029 52 N CA 1.274 54.356 53.050 0.053 0.000 0.848 52 N CB -0.140 38.474 38.487 0.212 0.000 1.007 52 N HN 0.453 nan 8.380 nan 0.000 0.423 53 K N 0.101 120.456 120.400 -0.076 0.000 2.211 53 K HA -0.050 4.292 4.320 0.036 0.000 0.203 53 K C 0.947 177.475 176.600 -0.119 0.000 1.050 53 K CA 1.058 57.262 56.287 -0.138 0.000 0.945 53 K CB -0.112 32.351 32.500 -0.061 0.000 0.732 53 K HN 0.414 nan 8.250 nan 0.000 0.451 54 N N 0.385 119.031 118.700 -0.090 0.000 2.299 54 N HA -0.054 4.708 4.740 0.036 0.000 0.187 54 N C 1.377 176.808 175.510 -0.133 0.000 1.099 54 N CA -0.115 52.878 53.050 -0.095 0.000 0.867 54 N CB 0.270 38.719 38.487 -0.062 0.000 0.974 54 N HN -0.041 nan 8.380 nan 0.000 0.477 55 K N 1.474 121.772 120.400 -0.170 0.000 2.074 55 K HA -0.130 4.212 4.320 0.036 0.000 0.209 55 K C 1.310 177.756 176.600 -0.258 0.000 1.048 55 K CA 1.810 57.951 56.287 -0.244 0.000 0.926 55 K CB -0.687 31.617 32.500 -0.326 0.000 0.713 55 K HN 0.195 nan 8.250 nan 0.000 0.444 56 G N -0.330 108.319 108.800 -0.251 0.000 2.162 56 G HA2 -0.296 3.686 3.960 0.036 0.000 0.260 56 G HA3 -0.296 3.686 3.960 0.036 0.000 0.260 56 G C 0.265 175.010 174.900 -0.259 0.000 0.976 56 G CA 0.591 45.557 45.100 -0.223 0.000 0.655 56 G HN 0.563 nan 8.290 nan 0.000 0.533 57 I N -1.685 118.665 120.570 -0.367 0.000 2.934 57 I HA 0.828 5.020 4.170 0.036 0.000 0.315 57 I C 0.338 176.175 176.117 -0.466 0.000 0.997 57 I CA -0.950 60.127 61.300 -0.370 0.000 1.184 57 I CB 1.010 38.786 38.000 -0.373 0.000 1.400 57 I HN -0.049 nan 8.210 nan 0.000 0.549 58 T N 2.673 117.013 114.554 -0.357 0.000 2.767 58 T HA 0.336 4.708 4.350 0.036 0.000 0.284 58 T C -0.900 173.617 174.700 -0.304 0.000 0.973 58 T CA 0.020 61.940 62.100 -0.300 0.000 0.996 58 T CB 0.219 69.005 68.868 -0.136 0.000 0.927 58 T HN 0.475 nan 8.240 nan 0.000 0.456 59 W N 2.252 123.463 121.300 -0.149 0.000 2.251 59 W HA 0.487 5.141 4.660 -0.010 0.000 0.327 59 W C 0.981 177.294 176.519 -0.342 0.000 1.361 59 W CA -0.100 57.091 57.345 -0.257 0.000 1.234 59 W CB 0.598 29.871 29.460 -0.312 0.000 1.212 59 W HN 0.915 nan 8.180 nan 0.000 0.557 60 G N 1.309 110.058 108.800 -0.085 0.000 2.548 60 G HA2 0.094 4.076 3.960 0.036 0.000 0.301 60 G HA3 0.094 4.076 3.960 0.036 0.000 0.301 60 G C -0.110 174.719 174.900 -0.118 0.000 1.349 60 G CA -0.667 44.331 45.100 -0.170 0.000 0.792 60 G HN 0.431 nan 8.290 nan 0.000 0.481 61 E N -0.265 120.001 120.200 0.111 0.000 2.070 61 E HA -0.180 4.192 4.350 0.036 0.000 0.197 61 E C 2.134 178.779 176.600 0.076 0.000 1.004 61 E CA 1.946 58.439 56.400 0.155 0.000 0.805 61 E CB 0.079 29.893 29.700 0.190 0.000 0.744 61 E HN 0.559 nan 8.360 nan 0.000 0.451 62 E N -0.169 120.066 120.200 0.059 0.000 2.051 62 E HA -0.160 4.212 4.350 0.036 0.000 0.192 62 E C 2.287 178.895 176.600 0.013 0.000 0.991 62 E CA 1.938 58.358 56.400 0.034 0.000 0.799 62 E CB -0.463 29.255 29.700 0.030 0.000 0.748 62 E HN 0.383 nan 8.360 nan 0.000 0.449 63 T N -0.603 113.967 114.554 0.027 0.000 2.867 63 T HA -0.082 4.290 4.350 0.036 0.000 0.268 63 T C 1.966 176.729 174.700 0.105 0.000 1.057 63 T CA 0.797 62.906 62.100 0.015 0.000 1.136 63 T CB -0.371 68.516 68.868 0.031 0.000 0.874 63 T HN 0.024 nan 8.240 nan 0.000 0.466 64 L N -0.374 120.953 121.223 0.172 0.000 2.093 64 L HA 0.012 4.374 4.340 0.036 0.000 0.208 64 L C 3.026 179.943 176.870 0.077 0.000 1.085 64 L CA 0.876 55.797 54.840 0.137 0.000 0.755 64 L CB -0.552 41.490 42.059 -0.029 0.000 0.904 64 L HN 0.200 nan 8.230 nan 0.000 0.435 65 M N -0.507 119.116 119.600 0.037 0.000 2.108 65 M HA -0.259 4.243 4.480 0.036 0.000 0.261 65 M C 2.175 178.467 176.300 -0.014 0.000 1.066 65 M CA 1.735 57.048 55.300 0.022 0.000 1.107 65 M CB -0.894 31.719 32.600 0.022 0.000 1.356 65 M HN 0.317 nan 8.290 nan 0.000 0.406 66 E N -0.936 119.212 120.200 -0.087 0.000 2.051 66 E HA -0.213 4.159 4.350 0.036 0.000 0.189 66 E C 2.062 178.565 176.600 -0.162 0.000 0.979 66 E CA 0.788 57.088 56.400 -0.167 0.000 0.803 66 E CB -0.171 29.338 29.700 -0.319 0.000 0.761 66 E HN 0.411 nan 8.360 nan 0.000 0.451 67 Y N 1.423 121.499 120.300 -0.373 0.000 2.128 67 Y HA -0.189 4.388 4.550 0.046 0.000 0.284 67 Y C 1.844 177.776 175.900 0.053 0.000 1.154 67 Y CA 1.665 59.708 58.100 -0.095 0.000 1.149 67 Y CB -0.281 38.282 38.460 0.171 0.000 0.976 67 Y HN 0.043 nan 8.280 nan 0.000 0.505 68 L N 0.182 121.389 121.223 -0.026 0.000 2.465 68 L HA -0.127 4.235 4.340 0.036 0.000 0.224 68 L C 2.379 179.255 176.870 0.008 0.000 1.145 68 L CA 1.362 56.167 54.840 -0.057 0.000 0.834 68 L CB -0.490 41.584 42.059 0.025 0.000 0.944 68 L HN 0.332 nan 8.230 nan 0.000 0.451 69 E N 0.962 121.155 120.200 -0.011 0.000 2.158 69 E HA -0.133 4.239 4.350 0.036 0.000 0.191 69 E C 0.494 177.076 176.600 -0.030 0.000 0.982 69 E CA 0.525 56.922 56.400 -0.006 0.000 0.823 69 E CB 0.399 30.098 29.700 -0.003 0.000 0.766 69 E HN 0.458 nan 8.360 nan 0.000 0.468 70 N N -0.908 117.772 118.700 -0.034 0.000 2.969 70 N HA 0.096 4.858 4.740 0.036 0.000 0.230 70 N C -2.564 172.942 175.510 -0.007 0.000 1.397 70 N CA -0.935 52.097 53.050 -0.029 0.000 0.762 70 N CB 1.306 39.798 38.487 0.008 0.000 1.495 70 N HN -0.198 nan 8.380 nan 0.000 0.583 71 P HA -0.213 nan 4.420 nan 0.000 0.214 71 P C 1.087 178.496 177.300 0.181 0.000 1.163 71 P CA 1.146 64.143 63.100 -0.172 0.000 0.889 71 P CB 0.292 31.836 31.700 -0.260 0.000 0.790 72 K N -0.192 120.280 120.400 0.120 0.000 2.147 72 K HA -0.156 4.186 4.320 0.036 0.000 0.205 72 K C 2.001 178.688 176.600 0.146 0.000 1.049 72 K CA 1.259 57.628 56.287 0.137 0.000 0.936 72 K CB -0.511 32.036 32.500 0.080 0.000 0.722 72 K HN 0.205 nan 8.250 nan 0.000 0.446 73 K N -0.409 120.078 120.400 0.146 0.000 2.103 73 K HA -0.146 4.196 4.320 0.036 0.000 0.204 73 K C 2.083 178.817 176.600 0.223 0.000 1.052 73 K CA 0.898 57.273 56.287 0.148 0.000 0.945 73 K CB -0.130 32.442 32.500 0.121 0.000 0.722 73 K HN -0.012 nan 8.250 nan 0.000 0.443 74 Y N 0.633 121.027 120.300 0.157 0.000 2.286 74 Y HA 0.125 4.693 4.550 0.030 0.000 0.293 74 Y C 0.345 176.353 175.900 0.179 0.000 1.124 74 Y CA 0.867 59.083 58.100 0.194 0.000 1.178 74 Y CB 0.522 39.188 38.460 0.342 0.000 1.010 74 Y HN -0.080 nan 8.280 nan 0.000 0.536 75 I N 2.026 122.756 120.570 0.267 0.000 2.782 75 I HA 0.259 4.451 4.170 0.036 0.000 0.279 75 I C -2.622 173.579 176.117 0.141 0.000 1.247 75 I CA -2.023 59.356 61.300 0.133 0.000 1.062 75 I CB 1.147 39.282 38.000 0.225 0.000 1.421 75 I HN -0.122 nan 8.210 nan 0.000 0.558 76 P HA 0.063 nan 4.420 nan 0.000 0.261 76 P C 1.023 178.366 177.300 0.072 0.000 1.183 76 P CA 0.966 64.109 63.100 0.073 0.000 0.761 76 P CB 0.641 32.366 31.700 0.041 0.000 0.785 77 G N 1.506 110.355 108.800 0.082 0.000 2.176 77 G HA2 -0.239 3.743 3.960 0.036 0.000 0.232 77 G HA3 -0.239 3.743 3.960 0.036 0.000 0.232 77 G C 0.536 175.502 174.900 0.110 0.000 0.986 77 G CA 0.128 45.276 45.100 0.079 0.000 0.643 77 G HN 0.756 nan 8.290 nan 0.000 0.522 78 T N 0.754 115.398 114.554 0.150 0.000 2.937 78 T HA 0.378 4.750 4.350 0.036 0.000 0.316 78 T C 1.691 176.496 174.700 0.176 0.000 1.079 78 T CA 1.181 63.401 62.100 0.201 0.000 1.131 78 T CB 0.402 69.445 68.868 0.291 0.000 1.000 78 T HN 0.642 nan 8.240 nan 0.000 0.549 79 K N 4.001 124.514 120.400 0.188 0.000 2.387 79 K HA 0.204 4.546 4.320 0.036 0.000 0.198 79 K C 0.808 177.505 176.600 0.163 0.000 1.022 79 K CA -0.239 56.139 56.287 0.151 0.000 1.128 79 K CB -0.003 32.575 32.500 0.131 0.000 0.853 79 K HN 0.581 nan 8.250 nan 0.000 0.523 80 M N 2.593 122.318 119.600 0.208 0.000 2.194 80 M HA 0.151 4.652 4.480 0.036 0.000 0.347 80 M C -0.904 175.501 176.300 0.175 0.000 1.439 80 M CA -0.389 55.035 55.300 0.206 0.000 1.131 80 M CB 0.476 33.249 32.600 0.289 0.000 1.733 80 M HN -0.008 nan 8.290 nan 0.000 0.467 81 I N 7.575 128.232 120.570 0.145 0.000 2.269 81 I HA 0.282 4.474 4.170 0.036 0.000 0.293 81 I C -1.049 175.190 176.117 0.203 0.000 1.106 81 I CA 0.048 61.424 61.300 0.128 0.000 1.248 81 I CB -0.923 37.128 38.000 0.084 0.000 1.444 81 I HN 0.670 nan 8.210 nan 0.000 0.497 82 F N 4.727 124.672 119.950 -0.009 0.000 2.651 82 F HA 0.536 5.087 4.527 0.040 0.000 0.329 82 F C 0.669 176.440 175.800 -0.050 0.000 1.186 82 F CA -0.758 57.221 58.000 -0.035 0.000 1.046 82 F CB 1.628 40.598 39.000 -0.051 0.000 1.296 82 F HN 0.394 nan 8.300 nan 0.000 0.497 83 A N 3.753 126.162 122.820 -0.685 0.000 1.940 83 A HA 0.440 4.782 4.320 0.036 0.000 0.219 83 A C 1.275 178.530 177.584 -0.549 0.000 1.176 83 A CA 1.500 53.230 52.037 -0.512 0.000 0.631 83 A CB -1.164 17.585 19.000 -0.418 0.000 0.814 83 A HN 2.125 nan 8.150 nan 0.000 0.446 84 G N -2.377 105.798 108.800 -1.041 0.000 2.392 84 G HA2 0.170 4.152 3.960 0.036 0.000 0.677 84 G HA3 0.170 4.152 3.960 0.036 0.000 0.677 84 G C -0.820 173.929 174.900 -0.252 0.000 1.334 84 G CA -0.461 44.396 45.100 -0.405 0.000 0.961 84 G HN 0.541 nan 8.290 nan 0.000 0.616 85 I N 1.361 121.956 120.570 0.042 0.000 2.330 85 I HA 0.308 4.499 4.170 0.036 0.000 0.289 85 I C 1.445 177.572 176.117 0.015 0.000 1.001 85 I CA -0.699 60.639 61.300 0.063 0.000 1.193 85 I CB 1.775 39.865 38.000 0.150 0.000 1.345 85 I HN 0.791 nan 8.210 nan 0.000 0.461 86 K N 5.981 126.375 120.400 -0.010 0.000 2.025 86 K HA 0.010 4.352 4.320 0.036 0.000 0.207 86 K C 0.460 177.063 176.600 0.005 0.000 1.049 86 K CA 1.018 57.298 56.287 -0.010 0.000 0.933 86 K CB 0.247 32.734 32.500 -0.021 0.000 0.714 86 K HN 0.432 nan 8.250 nan 0.000 0.438 87 K N 2.020 122.427 120.400 0.012 0.000 2.412 87 K HA -0.043 4.299 4.320 0.036 0.000 0.284 87 K C 0.674 177.288 176.600 0.023 0.000 1.046 87 K CA -0.030 56.267 56.287 0.016 0.000 0.999 87 K CB 1.194 33.705 32.500 0.017 0.000 0.941 87 K HN 0.105 nan 8.250 nan 0.000 0.474 88 K N 2.763 123.175 120.400 0.021 0.000 2.032 88 K HA -0.183 4.159 4.320 0.036 0.000 0.209 88 K C 1.886 178.504 176.600 0.030 0.000 1.048 88 K CA 1.880 58.182 56.287 0.024 0.000 0.927 88 K CB -0.240 32.272 32.500 0.020 0.000 0.712 88 K HN 0.850 nan 8.250 nan 0.000 0.441 89 G N 0.897 109.713 108.800 0.027 0.000 2.442 89 G HA2 -0.261 3.720 3.960 0.036 0.000 0.219 89 G HA3 -0.261 3.720 3.960 0.036 0.000 0.219 89 G C 1.113 176.035 174.900 0.036 0.000 1.141 89 G CA 0.958 46.075 45.100 0.029 0.000 0.763 89 G HN 0.479 nan 8.290 nan 0.000 0.554 90 E N 0.098 120.320 120.200 0.037 0.000 2.106 90 E HA -0.063 4.309 4.350 0.036 0.000 0.192 90 E C 2.716 179.351 176.600 0.058 0.000 0.984 90 E CA 0.433 56.860 56.400 0.045 0.000 0.806 90 E CB -0.110 29.616 29.700 0.044 0.000 0.750 90 E HN 0.335 nan 8.360 nan 0.000 0.458 91 R N 0.931 121.465 120.500 0.058 0.000 2.092 91 R HA -0.117 4.245 4.340 0.036 0.000 0.231 91 R C 2.191 178.534 176.300 0.072 0.000 1.119 91 R CA 1.164 57.304 56.100 0.066 0.000 0.970 91 R CB -0.050 30.284 30.300 0.056 0.000 0.864 91 R HN 0.220 nan 8.270 nan 0.000 0.440 92 E N 0.308 120.545 120.200 0.062 0.000 2.077 92 E HA -0.182 4.190 4.350 0.036 0.000 0.193 92 E C 1.468 178.112 176.600 0.074 0.000 0.989 92 E CA 1.271 57.710 56.400 0.065 0.000 0.800 92 E CB 0.013 29.743 29.700 0.050 0.000 0.746 92 E HN 0.305 nan 8.360 nan 0.000 0.452 93 D N 0.744 121.185 120.400 0.068 0.000 2.097 93 D HA -0.152 4.510 4.640 0.036 0.000 0.195 93 D C 2.024 178.392 176.300 0.113 0.000 0.989 93 D CA 0.651 54.696 54.000 0.075 0.000 0.827 93 D CB -0.337 40.496 40.800 0.055 0.000 0.966 93 D HN 0.064 nan 8.370 nan 0.000 0.456 94 L N 0.952 122.246 121.223 0.119 0.000 2.042 94 L HA -0.104 4.258 4.340 0.036 0.000 0.210 94 L C 2.127 179.117 176.870 0.199 0.000 1.076 94 L CA 1.362 56.305 54.840 0.172 0.000 0.749 94 L CB -0.476 41.666 42.059 0.140 0.000 0.893 94 L HN -0.006 nan 8.230 nan 0.000 0.432 95 I N -0.558 120.105 120.570 0.156 0.000 2.315 95 I HA -0.254 3.938 4.170 0.036 0.000 0.248 95 I C 2.539 178.757 176.117 0.168 0.000 1.117 95 I CA 0.996 62.409 61.300 0.188 0.000 1.404 95 I CB -0.568 37.534 38.000 0.171 0.000 1.071 95 I HN 0.374 nan 8.210 nan 0.000 0.419 96 A N 0.289 123.177 122.820 0.114 0.000 1.902 96 A HA -0.282 4.060 4.320 0.036 0.000 0.217 96 A C 2.280 179.876 177.584 0.019 0.000 1.181 96 A CA 1.532 53.598 52.037 0.048 0.000 0.623 96 A CB -0.946 18.087 19.000 0.054 0.000 0.818 96 A HN 0.524 nan 8.150 nan 0.000 0.443 97 Y N 0.499 120.784 120.300 -0.025 0.000 2.200 97 Y HA -0.118 4.459 4.550 0.046 0.000 0.290 97 Y C 1.899 177.732 175.900 -0.112 0.000 1.137 97 Y CA 1.689 59.750 58.100 -0.065 0.000 1.163 97 Y CB -0.368 38.069 38.460 -0.039 0.000 0.988 97 Y HN 0.201 nan 8.280 nan 0.000 0.518 98 L N 0.407 121.522 121.223 -0.180 0.000 2.083 98 L HA -0.244 4.118 4.340 0.036 0.000 0.209 98 L C 2.625 179.321 176.870 -0.289 0.000 1.083 98 L CA 1.904 56.611 54.840 -0.222 0.000 0.752 98 L CB -0.579 41.551 42.059 0.119 0.000 0.899 98 L HN 0.165 nan 8.230 nan 0.000 0.433 99 K N 0.512 120.663 120.400 -0.415 0.000 2.103 99 K HA -0.255 4.087 4.320 0.036 0.000 0.207 99 K C 2.212 178.439 176.600 -0.623 0.000 1.048 99 K CA 1.602 57.288 56.287 -1.002 0.000 0.930 99 K CB 0.068 32.096 32.500 -0.786 0.000 0.716 99 K HN 0.164 nan 8.250 nan 0.000 0.444 100 K N -0.260 119.874 120.400 -0.444 0.000 2.029 100 K HA -0.008 4.334 4.320 0.036 0.000 0.205 100 K C 2.006 178.382 176.600 -0.374 0.000 1.042 100 K CA 0.973 57.050 56.287 -0.349 0.000 0.949 100 K CB -0.193 32.151 32.500 -0.259 0.000 0.740 100 K HN 0.133 nan 8.250 nan 0.000 0.442 101 A N 0.855 123.330 122.820 -0.574 0.000 2.019 101 A HA -0.126 4.216 4.320 0.036 0.000 0.219 101 A C 1.986 179.377 177.584 -0.323 0.000 1.164 101 A CA 2.144 53.854 52.037 -0.546 0.000 0.644 101 A CB -0.946 17.423 19.000 -1.052 0.000 0.805 101 A HN 0.652 nan 8.150 nan 0.000 0.449 102 T N -3.885 110.488 114.554 -0.302 0.000 3.129 102 T HA 0.105 4.477 4.350 0.036 0.000 0.251 102 T C 0.850 175.437 174.700 -0.188 0.000 1.117 102 T CA 0.897 62.901 62.100 -0.160 0.000 1.034 102 T CB -0.261 68.543 68.868 -0.108 0.000 0.968 102 T HN 0.380 nan 8.240 nan 0.000 0.526 103 N N 0.237 118.831 118.700 -0.177 0.000 2.170 103 N HA 0.206 4.968 4.740 0.036 0.000 0.222 103 N C -0.028 175.465 175.510 -0.029 0.000 1.218 103 N CA -0.317 52.644 53.050 -0.148 0.000 0.889 103 N CB 0.657 39.021 38.487 -0.205 0.000 1.083 103 N HN 0.489 nan 8.380 nan 0.000 0.520 104 E N 0.000 120.203 120.200 0.005 0.000 2.725 104 E HA 0.000 4.372 4.350 0.036 0.000 0.291 104 E CA 0.000 56.402 56.400 0.003 0.000 0.976 104 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 104 E HN 0.000 nan 8.360 nan 0.000 0.440