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 1q9e_1_B DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH EFRNWNGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.561 177.584 -0.038 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 2 c N 1.708 120.288 118.600 -0.033 0.000 2.641 2 c HA 0.138 5.568 4.570 1.433 0.000 0.412 2 c C 1.653 175.709 174.090 -0.056 0.000 1.312 2 c CA 0.347 56.662 56.329 -0.023 0.000 1.838 2 c CB -0.431 42.072 42.510 -0.012 0.000 2.682 2 c HN 0.906 nan 8.230 nan 0.000 0.627 3 D N -0.120 120.248 120.400 -0.053 0.000 2.144 3 D HA -0.046 5.454 4.640 1.433 0.000 0.199 3 D C -0.094 175.905 176.300 -0.503 0.000 0.984 3 D CA 1.767 55.629 54.000 -0.231 0.000 0.834 3 D CB 0.022 40.752 40.800 -0.117 0.000 0.955 3 D HN 0.720 nan 8.370 nan 0.000 0.465 4 Y N -1.151 119.178 120.300 0.049 0.000 2.457 4 Y HA 0.370 5.785 4.550 1.442 0.000 0.343 4 Y C -0.236 175.697 175.900 0.056 0.000 0.994 4 Y CA -0.799 57.339 58.100 0.063 0.000 1.031 4 Y CB 2.339 40.868 38.460 0.115 0.000 1.246 4 Y HN -0.443 nan 8.280 nan 0.000 0.449 5 T N 2.659 117.313 114.554 0.167 0.000 2.815 5 T HA 0.379 5.589 4.350 1.433 0.000 0.289 5 T C -1.088 173.674 174.700 0.103 0.000 1.000 5 T CA -0.429 61.719 62.100 0.081 0.000 0.958 5 T CB 0.143 69.026 68.868 0.025 0.000 0.944 5 T HN 0.654 nan 8.240 nan 0.000 0.442 6 c N 4.130 122.789 118.600 0.098 0.000 2.301 6 c HA 0.769 6.199 4.570 1.433 0.000 0.313 6 c C 1.614 175.744 174.090 0.066 0.000 1.121 6 c CA -0.090 56.311 56.329 0.120 0.000 1.507 6 c CB -0.817 41.834 42.510 0.234 0.000 1.975 6 c HN 1.282 nan 8.230 nan 0.000 0.425 7 G N 3.892 112.725 108.800 0.056 0.000 2.574 7 G HA2 -0.291 4.529 3.960 1.433 0.000 0.301 7 G HA3 -0.291 4.529 3.960 1.433 0.000 0.301 7 G C 0.756 175.661 174.900 0.008 0.000 1.166 7 G CA 0.709 45.833 45.100 0.039 0.000 0.971 7 G HN 1.394 nan 8.290 nan 0.000 0.542 8 S N 0.762 116.456 115.700 -0.011 0.000 2.651 8 S HA 0.441 5.771 4.470 1.433 0.000 0.246 8 S C 0.099 174.647 174.600 -0.087 0.000 1.039 8 S CA 0.113 58.292 58.200 -0.036 0.000 1.013 8 S CB 0.211 63.398 63.200 -0.022 0.000 0.861 8 S HN 0.624 nan 8.310 nan 0.000 0.485 9 N N 1.478 120.098 118.700 -0.133 0.000 2.430 9 N HA 0.361 5.961 4.740 1.433 0.000 0.292 9 N C -1.368 173.871 175.510 -0.451 0.000 1.051 9 N CA -0.380 52.473 53.050 -0.328 0.000 0.917 9 N CB 1.627 39.876 38.487 -0.397 0.000 1.164 9 N HN 0.365 nan 8.380 nan 0.000 0.484 10 c N 4.422 122.728 118.600 -0.489 0.000 2.271 10 c HA 0.552 5.982 4.570 1.433 0.000 0.323 10 c C -1.158 172.715 174.090 -0.361 0.000 1.245 10 c CA -0.591 55.552 56.329 -0.311 0.000 1.548 10 c CB -1.916 40.504 42.510 -0.149 0.000 2.214 10 c HN 0.551 nan 8.230 nan 0.000 0.477 11 Y N 3.839 124.190 120.300 0.085 0.000 2.409 11 Y HA 0.551 5.968 4.550 1.444 0.000 0.339 11 Y C 0.855 176.854 175.900 0.166 0.000 1.033 11 Y CA -0.449 57.711 58.100 0.101 0.000 1.094 11 Y CB 1.679 40.185 38.460 0.076 0.000 1.210 11 Y HN 0.736 nan 8.280 nan 0.000 0.456 12 S N -0.189 115.686 115.700 0.291 0.000 2.672 12 S HA 0.255 5.585 4.470 1.433 0.000 0.276 12 S C 0.903 175.653 174.600 0.251 0.000 1.207 12 S CA -0.464 57.863 58.200 0.212 0.000 1.002 12 S CB 1.455 64.729 63.200 0.122 0.000 0.998 12 S HN 0.629 nan 8.310 nan 0.000 0.542 13 S N 1.183 117.008 115.700 0.209 0.000 2.399 13 S HA -0.116 5.214 4.470 1.433 0.000 0.231 13 S C 2.147 176.810 174.600 0.105 0.000 1.022 13 S CA 1.458 59.785 58.200 0.211 0.000 0.983 13 S CB -0.676 62.606 63.200 0.138 0.000 0.803 13 S HN 0.936 nan 8.310 nan 0.000 0.480 14 S N 1.254 117.002 115.700 0.079 0.000 2.461 14 S HA -0.039 5.291 4.470 1.433 0.000 0.228 14 S C 1.249 175.873 174.600 0.040 0.000 1.005 14 S CA 0.649 58.876 58.200 0.044 0.000 0.942 14 S CB -0.238 62.983 63.200 0.036 0.000 0.776 14 S HN 0.294 nan 8.310 nan 0.000 0.514 15 D N 1.720 122.162 120.400 0.070 0.000 2.117 15 D HA -0.001 5.499 4.640 1.433 0.000 0.198 15 D C 2.072 178.357 176.300 -0.024 0.000 0.982 15 D CA 0.907 54.943 54.000 0.060 0.000 0.828 15 D CB -0.355 40.541 40.800 0.161 0.000 0.967 15 D HN 0.321 nan 8.370 nan 0.000 0.464 16 V N 0.596 120.478 119.914 -0.053 0.000 2.427 16 V HA -0.187 4.793 4.120 1.433 0.000 0.248 16 V C 2.572 178.607 176.094 -0.100 0.000 1.051 16 V CA 1.680 63.886 62.300 -0.157 0.000 1.048 16 V CB -0.343 31.331 31.823 -0.248 0.000 0.666 16 V HN 0.176 nan 8.190 nan 0.000 0.456 17 S N -0.449 115.219 115.700 -0.053 0.000 2.368 17 S HA -0.201 5.129 4.470 1.433 0.000 0.224 17 S C 2.102 176.663 174.600 -0.065 0.000 1.029 17 S CA 2.270 60.433 58.200 -0.061 0.000 0.988 17 S CB -0.328 62.850 63.200 -0.037 0.000 0.838 17 S HN 0.683 nan 8.310 nan 0.000 0.462 18 T N 2.027 116.562 114.554 -0.032 0.000 2.746 18 T HA 0.047 5.257 4.350 1.433 0.000 0.267 18 T C 2.080 176.780 174.700 0.000 0.000 1.039 18 T CA 1.303 63.393 62.100 -0.016 0.000 1.142 18 T CB -0.689 68.186 68.868 0.013 0.000 0.866 18 T HN 0.516 nan 8.240 nan 0.000 0.444 19 A N 1.276 124.115 122.820 0.032 0.000 1.873 19 A HA -0.157 5.023 4.320 1.433 0.000 0.215 19 A C 2.299 179.910 177.584 0.044 0.000 1.186 19 A CA 1.820 53.960 52.037 0.172 0.000 0.616 19 A CB -0.787 18.304 19.000 0.152 0.000 0.823 19 A HN 0.557 nan 8.150 nan 0.000 0.442 20 Q N -0.416 119.343 119.800 -0.069 0.000 2.096 20 Q HA -0.171 5.029 4.340 1.433 0.000 0.204 20 Q C 2.176 177.912 176.000 -0.439 0.000 0.982 20 Q CA 1.752 57.411 55.803 -0.240 0.000 0.850 20 Q CB -0.369 28.251 28.738 -0.195 0.000 0.901 20 Q HN 0.594 nan 8.270 nan 0.000 0.422 21 A N 0.791 123.442 122.820 -0.281 0.000 1.908 21 A HA -0.159 5.021 4.320 1.433 0.000 0.218 21 A C 2.281 179.679 177.584 -0.310 0.000 1.181 21 A CA 1.874 53.761 52.037 -0.251 0.000 0.627 21 A CB -1.001 17.910 19.000 -0.149 0.000 0.818 21 A HN 0.581 nan 8.150 nan 0.000 0.445 22 A N -0.731 121.888 122.820 -0.335 0.000 1.930 22 A HA 0.177 5.357 4.320 1.433 0.000 0.217 22 A C 2.381 179.439 177.584 -0.876 0.000 1.175 22 A CA 1.819 53.611 52.037 -0.407 0.000 0.627 22 A CB -1.244 17.659 19.000 -0.161 0.000 0.815 22 A HN 0.718 nan 8.150 nan 0.000 0.443 23 G N -2.089 105.881 108.800 -1.383 0.000 2.403 23 G HA2 -0.196 4.624 3.960 1.433 0.000 0.216 23 G HA3 -0.196 4.624 3.960 1.433 0.000 0.216 23 G C 1.526 175.986 174.900 -0.735 0.000 1.154 23 G CA 1.138 45.321 45.100 -1.528 0.000 0.784 23 G HN 0.537 nan 8.290 nan 0.000 0.538 24 Y N 1.354 121.038 120.300 -1.027 0.000 2.200 24 Y HA -0.011 5.184 4.550 1.075 0.000 0.290 24 Y C 2.730 178.430 175.900 -0.333 0.000 1.137 24 Y CA 1.935 59.553 58.100 -0.804 0.000 1.163 24 Y CB -0.099 37.862 38.460 -0.833 0.000 0.988 24 Y HN 0.143 nan 8.280 nan 0.000 0.518 25 K N 0.356 120.535 120.400 -0.369 0.000 2.009 25 K HA -0.211 4.969 4.320 1.433 0.000 0.210 25 K C 2.026 178.437 176.600 -0.314 0.000 1.049 25 K CA 2.091 58.206 56.287 -0.287 0.000 0.929 25 K CB -0.557 31.827 32.500 -0.193 0.000 0.714 25 K HN 0.440 nan 8.250 nan 0.000 0.440 26 L N 0.083 121.124 121.223 -0.303 0.000 2.042 26 L HA -0.235 4.965 4.340 1.433 0.000 0.210 26 L C 2.773 179.524 176.870 -0.200 0.000 1.076 26 L CA 1.853 56.573 54.840 -0.200 0.000 0.749 26 L CB -0.736 41.232 42.059 -0.152 0.000 0.893 26 L HN 0.443 nan 8.230 nan 0.000 0.432 27 H N 0.160 119.031 119.070 -0.332 0.000 2.293 27 H HA -0.241 5.381 4.556 1.777 0.000 0.300 27 H C 2.237 177.312 175.328 -0.422 0.000 1.082 27 H CA 2.180 58.013 56.048 -0.358 0.000 1.308 27 H CB 0.011 29.549 29.762 -0.374 0.000 1.375 27 H HN 0.312 nan 8.280 nan 0.000 0.495 28 E N -0.337 119.438 120.200 -0.708 0.000 2.118 28 E HA -0.184 5.026 4.350 1.433 0.000 0.195 28 E C 0.817 177.194 176.600 -0.372 0.000 0.992 28 E CA 1.473 57.528 56.400 -0.575 0.000 0.804 28 E CB -0.034 29.370 29.700 -0.494 0.000 0.741 28 E HN 0.583 nan 8.360 nan 0.000 0.458 29 D N -0.657 119.565 120.400 -0.297 0.000 2.324 29 D HA 0.073 5.573 4.640 1.433 0.000 0.235 29 D C 0.802 176.996 176.300 -0.176 0.000 1.095 29 D CA 0.839 54.724 54.000 -0.191 0.000 0.871 29 D CB 0.107 40.822 40.800 -0.140 0.000 0.906 29 D HN 0.371 nan 8.370 nan 0.000 0.522 30 G N 1.163 109.813 108.800 -0.251 0.000 2.296 30 G HA2 -0.337 4.483 3.960 1.433 0.000 0.282 30 G HA3 -0.337 4.483 3.960 1.433 0.000 0.282 30 G C 0.104 174.946 174.900 -0.096 0.000 1.014 30 G CA 0.481 45.465 45.100 -0.193 0.000 0.812 30 G HN 0.382 nan 8.290 nan 0.000 0.508 31 E N -0.632 119.521 120.200 -0.078 0.000 2.249 31 E HA 0.743 5.953 4.350 1.433 0.000 0.263 31 E C 0.389 177.024 176.600 0.059 0.000 0.950 31 E CA -0.181 56.214 56.400 -0.008 0.000 0.827 31 E CB 1.662 31.354 29.700 -0.013 0.000 1.220 31 E HN 0.388 nan 8.360 nan 0.000 0.411 32 T N -2.215 112.407 114.554 0.113 0.000 2.865 32 T HA 0.710 5.920 4.350 1.433 0.000 0.294 32 T C -1.096 173.743 174.700 0.232 0.000 1.119 32 T CA -0.820 61.409 62.100 0.215 0.000 1.007 32 T CB 1.579 70.574 68.868 0.211 0.000 1.225 32 T HN 0.298 nan 8.240 nan 0.000 0.515 33 V N -0.371 119.754 119.914 0.351 0.000 3.049 33 V HA 0.852 5.832 4.120 1.433 0.000 0.309 33 V C 0.059 176.385 176.094 0.386 0.000 1.148 33 V CA 0.867 63.353 62.300 0.310 0.000 0.990 33 V CB 1.161 33.172 31.823 0.312 0.000 1.039 33 V HN 2.212 nan 8.190 nan 0.000 0.430 34 G N 3.683 112.643 108.800 0.266 0.000 2.699 34 G HA2 -0.110 4.710 3.960 1.433 0.000 0.686 34 G HA3 -0.110 4.710 3.960 1.433 0.000 0.686 34 G C 0.417 175.453 174.900 0.226 0.000 1.301 34 G CA 0.017 45.313 45.100 0.327 0.000 0.816 34 G HN 1.436 nan 8.290 nan 0.000 0.595 35 S N 0.284 116.106 115.700 0.202 0.000 2.419 35 S HA -0.090 5.240 4.470 1.433 0.000 0.233 35 S C 1.822 176.470 174.600 0.079 0.000 1.016 35 S CA 1.502 59.776 58.200 0.123 0.000 0.974 35 S CB -0.142 63.127 63.200 0.114 0.000 0.786 35 S HN 0.633 nan 8.310 nan 0.000 0.492 36 N N 1.033 119.780 118.700 0.079 0.000 2.270 36 N HA 0.177 5.777 4.740 1.433 0.000 0.198 36 N C -0.498 174.869 175.510 -0.237 0.000 1.117 36 N CA 0.098 53.070 53.050 -0.129 0.000 0.845 36 N CB 0.370 38.751 38.487 -0.177 0.000 0.980 36 N HN 0.058 nan 8.380 nan 0.000 0.486 37 S N 0.933 116.626 115.700 -0.011 0.000 3.625 37 S HA -0.206 5.124 4.470 1.433 0.000 0.426 37 S C -0.666 174.057 174.600 0.205 0.000 0.884 37 S CA 0.304 58.567 58.200 0.105 0.000 1.322 37 S CB -1.699 61.536 63.200 0.059 0.000 0.905 37 S HN 0.334 nan 8.310 nan 0.000 0.586 38 Y N 1.846 122.396 120.300 0.416 0.000 2.310 38 Y HA 0.507 5.909 4.550 1.420 0.000 0.326 38 Y C -1.365 174.886 175.900 0.584 0.000 1.151 38 Y CA -2.050 56.293 58.100 0.406 0.000 1.195 38 Y CB 0.740 39.303 38.460 0.172 0.000 1.210 38 Y HN 0.173 nan 8.280 nan 0.000 0.483 39 P HA 0.168 nan 4.420 nan 0.000 0.276 39 P C -1.131 176.403 177.300 0.390 0.000 1.252 39 P CA 0.051 63.504 63.100 0.589 0.000 0.802 39 P CB 1.558 33.571 31.700 0.523 0.000 1.035 40 H N -2.044 117.252 119.070 0.376 0.000 3.008 40 H HA 0.367 5.788 4.556 1.442 0.000 0.354 40 H C -0.844 174.677 175.328 0.322 0.000 1.252 40 H CA -0.955 55.273 56.048 0.300 0.000 1.117 40 H CB 0.990 30.822 29.762 0.116 0.000 1.857 40 H HN 0.399 nan 8.280 nan 0.000 0.547 41 E N 1.032 121.492 120.200 0.433 0.000 2.465 41 E HA 0.024 5.234 4.350 1.433 0.000 0.260 41 E C -1.282 175.382 176.600 0.106 0.000 0.980 41 E CA -0.149 56.276 56.400 0.042 0.000 0.927 41 E CB 0.387 30.062 29.700 -0.042 0.000 0.934 41 E HN 0.337 nan 8.360 nan 0.000 0.459 42 F N 5.424 125.242 119.950 -0.220 0.000 2.361 42 F HA 0.307 5.688 4.527 1.424 0.000 0.364 42 F C 0.607 176.269 175.800 -0.231 0.000 1.117 42 F CA -0.801 57.107 58.000 -0.152 0.000 1.071 42 F CB 0.788 39.698 39.000 -0.151 0.000 1.188 42 F HN 0.483 nan 8.300 nan 0.000 0.464 43 R N 2.853 122.815 120.500 -0.896 0.000 2.275 43 R HA -0.053 5.147 4.340 1.433 0.000 0.199 43 R C 0.394 175.925 176.300 -1.282 0.000 0.989 43 R CA 0.371 55.754 56.100 -1.194 0.000 1.016 43 R CB -0.702 28.448 30.300 -1.918 0.000 0.918 43 R HN 0.804 nan 8.270 nan 0.000 0.473 44 N N 0.150 117.839 118.700 -1.686 0.000 2.725 44 N HA -0.184 5.416 4.740 1.433 0.000 0.251 44 N C 0.079 175.268 175.510 -0.534 0.000 1.031 44 N CA 0.444 52.868 53.050 -1.044 0.000 0.720 44 N CB -1.491 36.794 38.487 -0.337 0.000 0.930 44 N HN 0.403 nan 8.380 nan 0.000 0.543 45 W N -0.447 120.618 121.300 -0.392 0.000 2.364 45 W HA -0.096 5.437 4.660 1.454 0.000 0.281 45 W C 1.776 178.143 176.519 -0.253 0.000 1.219 45 W CA 0.568 57.774 57.345 -0.232 0.000 1.220 45 W CB -0.204 29.171 29.460 -0.142 0.000 1.127 45 W HN 0.342 nan 8.180 nan 0.000 0.556 46 N N -0.451 118.150 118.700 -0.165 0.000 2.515 46 N HA 0.056 5.656 4.740 1.433 0.000 0.185 46 N C 1.269 176.485 175.510 -0.490 0.000 1.109 46 N CA 0.985 53.813 53.050 -0.371 0.000 0.903 46 N CB -0.236 37.846 38.487 -0.674 0.000 0.969 46 N HN 0.088 nan 8.380 nan 0.000 0.450 47 G N 0.275 108.824 108.800 -0.417 0.000 2.221 47 G HA2 -0.291 4.529 3.960 1.433 0.000 0.265 47 G HA3 -0.291 4.529 3.960 1.433 0.000 0.265 47 G C -0.216 174.508 174.900 -0.293 0.000 1.041 47 G CA -0.332 44.599 45.100 -0.281 0.000 0.807 47 G HN 0.163 nan 8.290 nan 0.000 0.502 48 F N 0.199 119.960 119.950 -0.314 0.000 2.589 48 F HA 0.311 5.693 4.527 1.425 0.000 0.352 48 F C 1.063 176.495 175.800 -0.614 0.000 1.168 48 F CA -0.961 56.716 58.000 -0.539 0.000 1.353 48 F CB 0.532 38.960 39.000 -0.953 0.000 1.116 48 F HN 0.058 nan 8.300 nan 0.000 0.608 49 D N 2.645 122.927 120.400 -0.197 0.000 2.524 49 D HA 0.161 5.661 4.640 1.433 0.000 0.222 49 D C -0.804 175.470 176.300 -0.043 0.000 1.142 49 D CA -0.235 53.703 54.000 -0.103 0.000 0.973 49 D CB -0.363 40.434 40.800 -0.006 0.000 1.025 49 D HN 0.018 nan 8.370 nan 0.000 0.519 50 F N 0.633 120.610 119.950 0.046 0.000 2.389 50 F HA 0.110 5.518 4.527 1.469 0.000 0.337 50 F C 2.162 177.997 175.800 0.058 0.000 1.112 50 F CA -0.885 57.107 58.000 -0.014 0.000 1.192 50 F CB 1.225 40.110 39.000 -0.193 0.000 1.185 50 F HN 0.175 nan 8.300 nan 0.000 0.552 51 S N -0.122 115.731 115.700 0.254 0.000 2.503 51 S HA 0.144 5.474 4.470 1.433 0.000 0.217 51 S C 0.353 175.054 174.600 0.168 0.000 0.999 51 S CA 0.199 58.501 58.200 0.169 0.000 0.914 51 S CB -0.762 62.506 63.200 0.112 0.000 0.782 51 S HN 0.406 nan 8.310 nan 0.000 0.520 52 V N 1.490 121.521 119.914 0.195 0.000 2.863 52 V HA 0.720 5.700 4.120 1.433 0.000 0.307 52 V C 0.233 176.499 176.094 0.287 0.000 1.061 52 V CA -0.891 61.519 62.300 0.184 0.000 1.024 52 V CB 1.041 32.942 31.823 0.131 0.000 1.049 52 V HN 0.407 nan 8.190 nan 0.000 0.471 53 S N 2.714 118.516 115.700 0.170 0.000 2.585 53 S HA 0.446 5.776 4.470 1.433 0.000 0.273 53 S C 0.416 174.937 174.600 -0.132 0.000 1.339 53 S CA -0.111 58.137 58.200 0.080 0.000 1.028 53 S CB 0.605 63.819 63.200 0.024 0.000 0.906 53 S HN 1.482 nan 8.310 nan 0.000 0.528 54 S N 1.067 116.503 115.700 -0.440 0.000 2.655 54 S HA 0.568 5.898 4.470 1.433 0.000 0.265 54 S C -2.673 171.682 174.600 -0.409 0.000 1.240 54 S CA -1.199 56.425 58.200 -0.960 0.000 0.986 54 S CB -0.952 61.698 63.200 -0.916 0.000 0.985 54 S HN 0.601 nan 8.310 nan 0.000 0.562 55 P HA 0.363 nan 4.420 nan 0.000 0.272 55 P C -1.210 175.652 177.300 -0.730 0.000 1.240 55 P CA -0.211 62.553 63.100 -0.560 0.000 0.791 55 P CB 0.124 31.613 31.700 -0.351 0.000 0.978 56 Y N -0.406 119.615 120.300 -0.464 0.000 2.549 56 Y HA 0.575 5.960 4.550 1.392 0.000 0.339 56 Y C -0.255 175.099 175.900 -0.911 0.000 1.053 56 Y CA -0.298 57.525 58.100 -0.461 0.000 1.105 56 Y CB 1.212 39.631 38.460 -0.069 0.000 1.258 56 Y HN 0.292 nan 8.280 nan 0.000 0.478 57 Y N -0.405 119.714 120.300 -0.302 0.000 2.492 57 Y HA 0.404 5.726 4.550 1.286 0.000 0.346 57 Y C -0.535 175.033 175.900 -0.555 0.000 0.997 57 Y CA -1.521 56.310 58.100 -0.449 0.000 1.025 57 Y CB 1.947 39.928 38.460 -0.799 0.000 1.263 57 Y HN 0.532 nan 8.280 nan 0.000 0.454 58 E N 2.580 122.664 120.200 -0.193 0.000 2.204 58 E HA 0.366 5.576 4.350 1.433 0.000 0.276 58 E C -1.394 175.205 176.600 -0.001 0.000 0.974 58 E CA -0.851 55.404 56.400 -0.242 0.000 0.815 58 E CB 2.583 32.132 29.700 -0.252 0.000 1.119 58 E HN 0.683 nan 8.360 nan 0.000 0.393 59 W N 3.447 124.609 121.300 -0.231 0.000 3.129 59 W HA 0.341 5.873 4.660 1.454 0.000 0.333 59 W C -3.113 173.176 176.519 -0.382 0.000 1.141 59 W CA -2.504 54.733 57.345 -0.181 0.000 1.224 59 W CB 2.118 31.655 29.460 0.129 0.000 1.393 59 W HN 0.406 nan 8.180 nan 0.000 0.499 60 P HA 0.097 nan 4.420 nan 0.000 0.271 60 P C -0.504 176.315 177.300 -0.802 0.000 1.216 60 P CA 0.001 62.412 63.100 -1.149 0.000 0.776 60 P CB 0.919 31.659 31.700 -1.600 0.000 0.881 61 I N 4.375 124.648 120.570 -0.495 0.000 2.433 61 I HA 0.359 5.389 4.170 1.433 0.000 0.292 61 I C -1.228 174.739 176.117 -0.251 0.000 1.001 61 I CA -1.375 59.694 61.300 -0.385 0.000 1.119 61 I CB 0.831 38.494 38.000 -0.562 0.000 1.289 61 I HN 0.235 nan 8.210 nan 0.000 0.438 62 L N 6.511 127.683 121.223 -0.084 0.000 2.322 62 L HA 0.374 5.574 4.340 1.433 0.000 0.279 62 L C 1.523 178.529 176.870 0.227 0.000 1.036 62 L CA -0.465 54.414 54.840 0.065 0.000 0.807 62 L CB 1.899 43.997 42.059 0.066 0.000 1.226 62 L HN 0.749 nan 8.230 nan 0.000 0.433 63 S N -0.724 115.108 115.700 0.220 0.000 2.447 63 S HA -0.160 5.170 4.470 1.433 0.000 0.233 63 S C 1.752 176.419 174.600 0.110 0.000 1.006 63 S CA 0.974 59.278 58.200 0.172 0.000 0.957 63 S CB -0.310 62.923 63.200 0.054 0.000 0.773 63 S HN 0.803 nan 8.310 nan 0.000 0.507 64 S N 0.743 116.500 115.700 0.095 0.000 2.481 64 S HA 0.315 5.645 4.470 1.433 0.000 0.231 64 S C 1.833 176.480 174.600 0.078 0.000 0.996 64 S CA 0.799 59.039 58.200 0.067 0.000 0.942 64 S CB -0.945 62.287 63.200 0.054 0.000 0.768 64 S HN 1.495 nan 8.310 nan 0.000 0.520 65 G N 0.839 109.706 108.800 0.113 0.000 2.199 65 G HA2 -0.206 4.614 3.960 1.433 0.000 0.254 65 G HA3 -0.206 4.614 3.960 1.433 0.000 0.254 65 G C -0.372 174.577 174.900 0.082 0.000 0.982 65 G CA 0.148 45.312 45.100 0.106 0.000 0.632 65 G HN 0.572 nan 8.290 nan 0.000 0.529 66 D N 0.323 120.767 120.400 0.073 0.000 2.339 66 D HA 0.459 5.959 4.640 1.433 0.000 0.245 66 D C 0.803 177.156 176.300 0.089 0.000 1.115 66 D CA -0.279 53.760 54.000 0.066 0.000 0.917 66 D CB 1.738 42.567 40.800 0.049 0.000 1.192 66 D HN 0.110 nan 8.370 nan 0.000 0.428 67 V N 2.274 122.252 119.914 0.106 0.000 2.614 67 V HA -0.081 4.899 4.120 1.433 0.000 0.291 67 V C 0.131 176.339 176.094 0.189 0.000 1.049 67 V CA -0.348 62.064 62.300 0.186 0.000 1.038 67 V CB 0.242 32.185 31.823 0.200 0.000 0.980 67 V HN 0.395 nan 8.190 nan 0.000 0.481 68 Y N 4.568 124.903 120.300 0.058 0.000 2.702 68 Y HA 0.129 5.538 4.550 1.432 0.000 0.336 68 Y C 1.185 177.132 175.900 0.078 0.000 1.235 68 Y CA 0.773 58.801 58.100 -0.119 0.000 1.492 68 Y CB 0.889 38.962 38.460 -0.645 0.000 1.308 68 Y HN 0.698 nan 8.280 nan 0.000 0.589 69 S N 2.228 117.542 115.700 -0.644 0.000 3.073 69 S HA 0.422 5.752 4.470 1.433 0.000 0.252 69 S C 0.687 174.983 174.600 -0.507 0.000 0.953 69 S CA -0.057 57.932 58.200 -0.351 0.000 1.105 69 S CB 0.013 63.128 63.200 -0.141 0.000 1.070 69 S HN 1.683 nan 8.310 nan 0.000 0.574 70 G N 0.085 108.187 108.800 -1.162 0.000 2.201 70 G HA2 -0.055 4.765 3.960 1.433 0.000 0.212 70 G HA3 -0.055 4.765 3.960 1.433 0.000 0.212 70 G C 0.674 175.393 174.900 -0.302 0.000 0.994 70 G CA -0.078 44.701 45.100 -0.535 0.000 0.644 70 G HN 1.079 nan 8.290 nan 0.000 0.508 71 G N 0.280 108.836 108.800 -0.407 0.000 2.514 71 G HA2 0.463 5.283 3.960 1.433 0.000 0.245 71 G HA3 0.463 5.283 3.960 1.433 0.000 0.245 71 G C 0.467 175.493 174.900 0.209 0.000 1.488 71 G CA 0.647 45.723 45.100 -0.040 0.000 1.063 71 G HN 0.820 nan 8.290 nan 0.000 0.557 72 S N 1.905 117.707 115.700 0.171 0.000 2.510 72 S HA 0.234 5.564 4.470 1.433 0.000 0.279 72 S C -0.755 173.978 174.600 0.221 0.000 1.284 72 S CA -0.699 57.612 58.200 0.185 0.000 1.059 72 S CB 1.648 64.912 63.200 0.105 0.000 0.901 72 S HN 0.467 nan 8.310 nan 0.000 0.491 73 P HA 0.046 nan 4.420 nan 0.000 0.223 73 P C 0.871 178.078 177.300 -0.155 0.000 1.151 73 P CA 0.884 63.840 63.100 -0.240 0.000 0.787 73 P CB -0.236 31.189 31.700 -0.458 0.000 0.788 74 G N 0.195 108.987 108.800 -0.014 0.000 2.698 74 G HA2 -0.130 4.690 3.960 1.433 0.000 0.233 74 G HA3 -0.130 4.690 3.960 1.433 0.000 0.233 74 G C 0.826 175.755 174.900 0.048 0.000 1.352 74 G CA 0.021 45.132 45.100 0.018 0.000 0.879 74 G HN 0.402 nan 8.290 nan 0.000 0.567 75 A N -0.844 122.027 122.820 0.084 0.000 2.195 75 A HA 0.421 5.601 4.320 1.433 0.000 0.210 75 A C 0.720 178.376 177.584 0.119 0.000 1.165 75 A CA 1.580 53.716 52.037 0.165 0.000 0.806 75 A CB 0.037 19.135 19.000 0.163 0.000 0.847 75 A HN 0.659 nan 8.150 nan 0.000 0.482 76 D N 0.553 120.971 120.400 0.031 0.000 2.193 76 D HA 0.561 6.061 4.640 1.433 0.000 0.249 76 D C -0.134 176.043 176.300 -0.205 0.000 1.034 76 D CA -0.091 53.888 54.000 -0.035 0.000 0.902 76 D CB 1.041 41.865 40.800 0.040 0.000 1.182 76 D HN 0.063 nan 8.370 nan 0.000 0.436 77 R N 0.238 120.578 120.500 -0.266 0.000 2.698 77 R HA 0.484 5.684 4.340 1.433 0.000 0.275 77 R C -0.793 175.269 176.300 -0.396 0.000 1.001 77 R CA -0.968 54.906 56.100 -0.378 0.000 0.896 77 R CB 1.840 31.869 30.300 -0.450 0.000 1.218 77 R HN 0.351 nan 8.270 nan 0.000 0.462 78 V N -0.952 118.775 119.914 -0.312 0.000 2.532 78 V HA 0.712 5.692 4.120 1.433 0.000 0.295 78 V C -0.041 175.898 176.094 -0.257 0.000 1.041 78 V CA -0.748 61.393 62.300 -0.265 0.000 0.926 78 V CB 1.872 33.638 31.823 -0.096 0.000 0.992 78 V HN 0.361 nan 8.190 nan 0.000 0.457 79 V N 6.113 125.790 119.914 -0.395 0.000 2.448 79 V HA 0.711 5.691 4.120 1.433 0.000 0.295 79 V C -0.286 175.611 176.094 -0.327 0.000 1.025 79 V CA -0.281 61.702 62.300 -0.528 0.000 0.859 79 V CB 1.075 32.354 31.823 -0.906 0.000 0.988 79 V HN 1.015 nan 8.190 nan 0.000 0.431 80 F N 2.945 122.804 119.950 -0.151 0.000 2.664 80 F HA 0.895 5.491 4.527 0.115 0.000 0.329 80 F C -0.389 175.483 175.800 0.120 0.000 1.090 80 F CA -1.097 56.867 58.000 -0.061 0.000 0.978 80 F CB 1.420 40.396 39.000 -0.040 0.000 1.378 80 F HN 0.489 nan 8.300 nan 0.000 0.495 81 N N -0.857 118.064 118.700 0.368 0.000 2.906 81 N HA 0.222 5.822 4.740 1.433 0.000 0.327 81 N C 0.072 175.819 175.510 0.396 0.000 1.344 81 N CA -0.298 52.936 53.050 0.307 0.000 0.823 81 N CB 0.284 38.878 38.487 0.178 0.000 1.351 81 N HN 0.861 nan 8.380 nan 0.000 0.604 82 E N -1.273 119.115 120.200 0.314 0.000 2.478 82 E HA -0.046 5.164 4.350 1.433 0.000 0.198 82 E C -0.113 176.655 176.600 0.280 0.000 1.046 82 E CA 0.684 57.300 56.400 0.361 0.000 0.870 82 E CB -0.385 29.506 29.700 0.319 0.000 0.818 82 E HN 0.400 nan 8.360 nan 0.000 0.527 83 N N 1.401 120.178 118.700 0.128 0.000 2.322 83 N HA -0.042 5.558 4.740 1.433 0.000 0.194 83 N C -0.145 175.245 175.510 -0.199 0.000 1.126 83 N CA 0.304 53.352 53.050 -0.004 0.000 0.845 83 N CB 0.087 38.578 38.487 0.005 0.000 0.976 83 N HN 0.175 nan 8.380 nan 0.000 0.475 84 N N 1.258 119.764 118.700 -0.324 0.000 2.754 84 N HA -0.200 5.400 4.740 1.433 0.000 0.248 84 N C -1.065 174.276 175.510 -0.282 0.000 1.093 84 N CA 0.581 53.231 53.050 -0.666 0.000 0.699 84 N CB -1.274 36.498 38.487 -1.192 0.000 1.016 84 N HN 0.442 nan 8.380 nan 0.000 0.552 85 Q N -0.011 119.738 119.800 -0.086 0.000 2.245 85 Q HA 0.447 5.647 4.340 1.433 0.000 0.256 85 Q C -0.174 175.821 176.000 -0.008 0.000 0.942 85 Q CA -1.039 54.737 55.803 -0.045 0.000 0.896 85 Q CB 1.635 30.372 28.738 -0.001 0.000 1.272 85 Q HN 0.309 nan 8.270 nan 0.000 0.442 86 L N 1.686 122.879 121.223 -0.050 0.000 2.313 86 L HA 0.272 5.472 4.340 1.433 0.000 0.282 86 L C 0.261 177.036 176.870 -0.160 0.000 1.092 86 L CA 0.659 55.447 54.840 -0.086 0.000 0.831 86 L CB 0.733 42.737 42.059 -0.090 0.000 1.159 86 L HN 0.835 nan 8.230 nan 0.000 0.442 87 A N 3.741 126.357 122.820 -0.340 0.000 1.924 87 A HA 0.679 5.859 4.320 1.433 0.000 0.211 87 A C 0.926 178.062 177.584 -0.747 0.000 1.198 87 A CA 0.851 52.492 52.037 -0.659 0.000 0.657 87 A CB -0.435 17.819 19.000 -1.244 0.000 0.852 87 A HN 0.974 nan 8.150 nan 0.000 0.454 88 G N -2.521 105.862 108.800 -0.694 0.000 2.349 88 G HA2 0.462 5.282 3.960 1.433 0.000 0.294 88 G HA3 0.462 5.282 3.960 1.433 0.000 0.294 88 G C -1.912 172.743 174.900 -0.409 0.000 1.380 88 G CA 0.045 44.918 45.100 -0.378 0.000 0.811 88 G HN 0.563 nan 8.290 nan 0.000 0.519 89 V N 1.261 120.983 119.914 -0.320 0.000 2.483 89 V HA 0.685 5.665 4.120 1.433 0.000 0.297 89 V C 0.233 176.163 176.094 -0.274 0.000 1.027 89 V CA -0.526 61.544 62.300 -0.383 0.000 0.855 89 V CB 0.867 32.351 31.823 -0.565 0.000 0.995 89 V HN 0.951 nan 8.190 nan 0.000 0.424 90 I N 1.328 121.706 120.570 -0.319 0.000 3.206 90 I HA 0.982 6.012 4.170 1.433 0.000 0.313 90 I C -0.537 175.537 176.117 -0.071 0.000 1.103 90 I CA -0.584 60.572 61.300 -0.240 0.000 0.985 90 I CB 2.720 40.488 38.000 -0.387 0.000 1.240 90 I HN 0.563 nan 8.210 nan 0.000 0.464 91 T N -0.732 113.917 114.554 0.158 0.000 2.889 91 T HA 0.378 5.588 4.350 1.433 0.000 0.315 91 T C -0.019 174.872 174.700 0.318 0.000 1.291 91 T CA -0.390 61.844 62.100 0.224 0.000 1.028 91 T CB 1.219 70.175 68.868 0.146 0.000 1.235 91 T HN 0.740 nan 8.240 nan 0.000 0.491 92 H N 1.656 120.857 119.070 0.217 0.000 2.535 92 H HA 0.168 5.586 4.556 1.437 0.000 0.273 92 H C 0.813 176.167 175.328 0.043 0.000 0.983 92 H CA 0.636 56.684 56.048 0.001 0.000 1.238 92 H CB 0.116 29.810 29.762 -0.113 0.000 1.412 92 H HN 0.482 nan 8.280 nan 0.000 0.562 93 T N 0.236 114.905 114.554 0.192 0.000 2.867 93 T HA 0.264 5.474 4.350 1.433 0.000 0.297 93 T C 1.290 176.056 174.700 0.110 0.000 0.989 93 T CA 0.938 63.112 62.100 0.123 0.000 1.159 93 T CB 0.651 69.579 68.868 0.099 0.000 0.928 93 T HN 0.629 nan 8.240 nan 0.000 0.538 94 G N 1.888 110.739 108.800 0.085 0.000 2.217 94 G HA2 -0.078 4.742 3.960 1.433 0.000 0.246 94 G HA3 -0.078 4.742 3.960 1.433 0.000 0.246 94 G C 0.258 175.209 174.900 0.086 0.000 0.990 94 G CA 0.027 45.173 45.100 0.077 0.000 0.627 94 G HN 1.114 nan 8.290 nan 0.000 0.522 95 A N -0.261 122.622 122.820 0.104 0.000 2.263 95 A HA 0.952 6.132 4.320 1.433 0.000 0.318 95 A C 0.553 178.173 177.584 0.060 0.000 1.111 95 A CA 0.759 52.858 52.037 0.104 0.000 0.901 95 A CB 1.135 20.227 19.000 0.155 0.000 1.280 95 A HN 1.820 nan 8.150 nan 0.000 0.503 96 S N -1.561 114.168 115.700 0.047 0.000 2.600 96 S HA 0.769 6.099 4.470 1.433 0.000 0.300 96 S C 0.710 175.306 174.600 -0.006 0.000 1.087 96 S CA -0.007 58.201 58.200 0.013 0.000 0.965 96 S CB 0.981 64.190 63.200 0.015 0.000 1.089 96 S HN 2.625 nan 8.310 nan 0.000 0.496 97 G N 2.710 111.492 108.800 -0.031 0.000 2.651 97 G HA2 -0.411 4.409 3.960 1.433 0.000 0.315 97 G HA3 -0.411 4.409 3.960 1.433 0.000 0.315 97 G C 0.569 175.422 174.900 -0.079 0.000 1.258 97 G CA 0.606 45.678 45.100 -0.046 0.000 1.002 97 G HN 1.356 nan 8.290 nan 0.000 0.551 98 N N 2.113 120.786 118.700 -0.045 0.000 2.336 98 N HA 0.007 5.607 4.740 1.433 0.000 0.189 98 N C 0.344 175.864 175.510 0.016 0.000 1.113 98 N CA 0.504 53.533 53.050 -0.036 0.000 0.858 98 N CB -0.384 38.121 38.487 0.032 0.000 0.970 98 N HN 0.602 nan 8.380 nan 0.000 0.471 99 N N 0.580 119.303 118.700 0.039 0.000 2.444 99 N HA 0.132 5.732 4.740 1.433 0.000 0.255 99 N C -0.876 174.706 175.510 0.120 0.000 1.255 99 N CA 0.286 53.407 53.050 0.117 0.000 0.933 99 N CB 0.428 38.987 38.487 0.120 0.000 1.143 99 N HN 0.012 nan 8.380 nan 0.000 0.453 100 F N -0.408 119.736 119.950 0.323 0.000 2.579 100 F HA 0.480 5.876 4.527 1.448 0.000 0.324 100 F C 0.352 176.421 175.800 0.448 0.000 1.058 100 F CA -0.885 57.320 58.000 0.341 0.000 0.944 100 F CB 1.629 40.886 39.000 0.427 0.000 1.245 100 F HN 0.021 nan 8.300 nan 0.000 0.477 101 V N 1.463 121.704 119.914 0.545 0.000 2.914 101 V HA 0.505 5.485 4.120 1.433 0.000 0.314 101 V C -0.739 175.401 176.094 0.078 0.000 1.084 101 V CA -0.568 61.945 62.300 0.355 0.000 0.963 101 V CB 2.036 33.986 31.823 0.211 0.000 1.025 101 V HN 0.790 nan 8.190 nan 0.000 0.432 102 E N 3.496 123.576 120.200 -0.200 0.000 2.338 102 E HA 0.264 5.474 4.350 1.433 0.000 0.272 102 E C -0.307 176.234 176.600 -0.099 0.000 1.029 102 E CA -0.422 55.764 56.400 -0.356 0.000 0.872 102 E CB 1.015 30.450 29.700 -0.442 0.000 1.015 102 E HN 0.839 nan 8.360 nan 0.000 0.417 103 c N 2.558 121.128 118.600 -0.050 0.000 2.705 103 c HA 0.119 5.549 4.570 1.433 0.000 0.382 103 c C 0.922 175.056 174.090 0.073 0.000 1.322 103 c CA -0.093 56.270 56.329 0.056 0.000 2.290 103 c CB -0.123 42.462 42.510 0.126 0.000 2.650 103 c HN 0.893 nan 8.230 nan 0.000 0.695 104 T N 0.000 114.601 114.554 0.078 0.000 3.816 104 T HA 0.000 5.210 4.350 1.433 0.000 0.228 104 T CA 0.000 62.123 62.100 0.038 0.000 1.349 104 T CB 0.000 68.873 68.868 0.008 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658