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 1cyj_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLALGAQVF NGNCAACHMG GRNSVMPEKT LDKAALEQYL DGGFKVESII DATA SEQUENCE YQVENGKGAM PAWADRLSEE EIQAVAEYVF KQATDAAWKY 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 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 D N 0.802 121.213 120.400 0.019 0.000 2.383 2 D HA 0.331 4.972 4.640 0.001 0.000 0.245 2 D C 0.530 176.845 176.300 0.025 0.000 1.263 2 D CA -0.042 53.967 54.000 0.015 0.000 0.936 2 D CB 0.688 41.492 40.800 0.006 0.000 1.053 2 D HN 0.297 nan 8.370 nan 0.000 0.507 3 L N 3.811 125.055 121.223 0.036 0.000 2.240 3 L HA 0.039 4.380 4.340 0.001 0.000 0.211 3 L C 2.354 179.223 176.870 -0.001 0.000 1.106 3 L CA 0.911 55.791 54.840 0.068 0.000 0.793 3 L CB -0.548 41.571 42.059 0.099 0.000 0.927 3 L HN 0.480 nan 8.230 nan 0.000 0.446 4 A N -0.809 121.999 122.820 -0.020 0.000 1.898 4 A HA -0.174 4.147 4.320 0.001 0.000 0.216 4 A C 2.194 179.726 177.584 -0.087 0.000 1.181 4 A CA 1.585 53.590 52.037 -0.052 0.000 0.620 4 A CB -0.716 18.267 19.000 -0.028 0.000 0.819 4 A HN 0.326 nan 8.150 nan 0.000 0.442 5 L N 0.204 121.392 121.223 -0.059 0.000 2.093 5 L HA 0.037 4.378 4.340 0.001 0.000 0.208 5 L C 2.310 179.123 176.870 -0.095 0.000 1.085 5 L CA 2.147 56.952 54.840 -0.059 0.000 0.755 5 L CB -1.037 41.006 42.059 -0.027 0.000 0.904 5 L HN 0.282 nan 8.230 nan 0.000 0.435 6 G N -0.857 107.878 108.800 -0.107 0.000 2.440 6 G HA2 -0.276 3.685 3.960 0.001 0.000 0.218 6 G HA3 -0.276 3.685 3.960 0.001 0.000 0.218 6 G C 1.586 176.209 174.900 -0.461 0.000 1.154 6 G CA 0.832 45.847 45.100 -0.141 0.000 0.767 6 G HN 0.626 nan 8.290 nan 0.000 0.552 7 A N 0.001 122.367 122.820 -0.756 0.000 1.898 7 A HA -0.044 4.277 4.320 0.001 0.000 0.216 7 A C 2.275 179.684 177.584 -0.292 0.000 1.181 7 A CA 1.945 53.457 52.037 -0.875 0.000 0.620 7 A CB -0.506 18.128 19.000 -0.610 0.000 0.819 7 A HN 0.444 nan 8.150 nan 0.000 0.442 8 Q N -0.150 119.540 119.800 -0.185 0.000 2.061 8 Q HA -0.150 4.191 4.340 0.001 0.000 0.204 8 Q C 2.023 177.984 176.000 -0.064 0.000 0.984 8 Q CA 2.167 57.918 55.803 -0.086 0.000 0.846 8 Q CB -0.204 28.494 28.738 -0.066 0.000 0.902 8 Q HN 0.417 nan 8.270 nan 0.000 0.421 9 V N 0.540 120.409 119.914 -0.075 0.000 2.358 9 V HA -0.227 3.894 4.120 0.001 0.000 0.246 9 V C 2.032 178.084 176.094 -0.070 0.000 1.047 9 V CA 1.847 64.103 62.300 -0.073 0.000 1.035 9 V CB -0.713 31.070 31.823 -0.066 0.000 0.658 9 V HN 0.397 nan 8.190 nan 0.000 0.452 10 F N 1.634 121.494 119.950 -0.150 0.000 2.134 10 F HA -0.163 4.365 4.527 0.001 0.000 0.299 10 F C 2.281 178.069 175.800 -0.020 0.000 1.097 10 F CA 1.868 59.840 58.000 -0.047 0.000 1.264 10 F CB -0.289 38.770 39.000 0.098 0.000 1.001 10 F HN 0.180 nan 8.300 nan 0.000 0.479 11 N N 0.218 119.031 118.700 0.188 0.000 2.223 11 N HA -0.083 4.658 4.740 0.001 0.000 0.185 11 N C 1.905 177.419 175.510 0.008 0.000 1.016 11 N CA 1.379 54.507 53.050 0.130 0.000 0.863 11 N CB -0.925 37.623 38.487 0.102 0.000 0.983 11 N HN 0.429 nan 8.380 nan 0.000 0.429 12 G N -1.099 107.680 108.800 -0.036 0.000 2.838 12 G HA2 0.007 3.968 3.960 0.001 0.000 0.210 12 G HA3 0.007 3.968 3.960 0.001 0.000 0.210 12 G C 1.235 176.094 174.900 -0.068 0.000 1.153 12 G CA 0.019 45.096 45.100 -0.040 0.000 0.778 12 G HN 0.256 nan 8.290 nan 0.000 0.539 13 N N -0.871 117.726 118.700 -0.173 0.000 2.486 13 N HA -0.028 4.713 4.740 0.001 0.000 0.242 13 N C 1.578 176.892 175.510 -0.326 0.000 1.083 13 N CA 0.385 53.292 53.050 -0.239 0.000 0.844 13 N CB 0.431 38.604 38.487 -0.523 0.000 1.527 13 N HN 0.209 nan 8.380 nan 0.000 0.462 14 C N 1.455 120.442 119.300 -0.522 0.000 2.533 14 C HA 0.333 4.794 4.460 0.001 0.000 0.272 14 C C 2.674 177.366 174.990 -0.498 0.000 1.371 14 C CA -0.034 58.623 59.018 -0.601 0.000 1.758 14 C CB -0.916 26.183 27.740 -1.069 0.000 1.972 14 C HN 0.413 nan 8.230 nan 0.000 0.522 15 A N 1.065 123.630 122.820 -0.424 0.000 2.178 15 A HA 0.196 4.517 4.320 0.001 0.000 0.218 15 A C 2.265 179.808 177.584 -0.067 0.000 1.157 15 A CA 1.531 53.484 52.037 -0.140 0.000 0.689 15 A CB -0.513 18.496 19.000 0.015 0.000 0.787 15 A HN 0.574 nan 8.150 nan 0.000 0.465 16 A N -1.933 120.835 122.820 -0.086 0.000 2.067 16 A HA -0.032 4.288 4.320 0.001 0.000 0.219 16 A C 1.839 179.370 177.584 -0.089 0.000 1.158 16 A CA 1.670 53.676 52.037 -0.053 0.000 0.661 16 A CB -0.577 18.411 19.000 -0.021 0.000 0.801 16 A HN 0.607 nan 8.150 nan 0.000 0.452 17 C N -3.197 116.003 119.300 -0.167 0.000 3.480 17 C HA 0.287 4.748 4.460 0.001 0.000 0.480 17 C C 1.031 175.813 174.990 -0.346 0.000 1.410 17 C CA -0.267 58.573 59.018 -0.297 0.000 2.172 17 C CB -0.409 27.055 27.740 -0.461 0.000 3.162 17 C HN 0.651 nan 8.230 nan 0.000 0.635 18 H N 0.118 119.140 119.070 -0.080 0.000 2.472 18 H HA 0.261 4.817 4.556 0.001 0.000 0.287 18 H C 0.310 175.668 175.328 0.050 0.000 1.112 18 H CA -0.272 55.748 56.048 -0.045 0.000 1.021 18 H CB -0.102 29.646 29.762 -0.023 0.000 1.635 18 H HN 0.320 nan 8.280 nan 0.000 0.559 19 M N 0.795 120.476 119.600 0.136 0.000 2.290 19 M HA 0.117 4.597 4.480 0.001 0.000 0.356 19 M C 1.282 177.672 176.300 0.150 0.000 1.448 19 M CA 0.939 56.339 55.300 0.167 0.000 0.993 19 M CB -0.055 32.600 32.600 0.092 0.000 1.934 19 M HN 0.579 nan 8.290 nan 0.000 0.461 20 G N 3.474 112.414 108.800 0.233 0.000 2.203 20 G HA2 -0.129 3.832 3.960 0.001 0.000 0.263 20 G HA3 -0.129 3.832 3.960 0.001 0.000 0.263 20 G C 1.070 175.962 174.900 -0.013 0.000 1.012 20 G CA 0.731 45.953 45.100 0.204 0.000 0.749 20 G HN 2.231 nan 8.290 nan 0.000 0.512 21 G N -1.976 106.596 108.800 -0.380 0.000 2.155 21 G HA2 -0.238 3.723 3.960 0.001 0.000 0.257 21 G HA3 -0.238 3.723 3.960 0.001 0.000 0.257 21 G C 0.751 175.313 174.900 -0.563 0.000 0.983 21 G CA 1.382 45.720 45.100 -1.271 0.000 0.676 21 G HN 0.926 nan 8.290 nan 0.000 0.528 22 R N -0.229 120.155 120.500 -0.192 0.000 2.611 22 R HA 0.709 5.050 4.340 0.001 0.000 0.243 22 R C 0.371 176.700 176.300 0.048 0.000 1.260 22 R CA -1.113 54.944 56.100 -0.071 0.000 1.095 22 R CB 0.129 30.415 30.300 -0.024 0.000 1.259 22 R HN 0.203 nan 8.270 nan 0.000 0.575 23 N N -0.748 117.966 118.700 0.024 0.000 2.629 23 N HA 0.037 4.777 4.740 0.001 0.000 0.277 23 N C -0.407 175.076 175.510 -0.045 0.000 1.188 23 N CA 0.020 53.084 53.050 0.024 0.000 0.835 23 N CB 1.109 39.635 38.487 0.065 0.000 1.420 23 N HN 0.484 nan 8.380 nan 0.000 0.542 24 S N 0.793 116.445 115.700 -0.080 0.000 2.453 24 S HA -0.033 4.438 4.470 0.001 0.000 0.231 24 S C 1.517 176.077 174.600 -0.067 0.000 1.005 24 S CA 0.737 58.898 58.200 -0.066 0.000 0.949 24 S CB 0.077 63.238 63.200 -0.064 0.000 0.774 24 S HN 0.210 nan 8.310 nan 0.000 0.510 25 V N 0.514 120.378 119.914 -0.084 0.000 2.500 25 V HA 0.318 4.439 4.120 0.001 0.000 0.243 25 V C 1.141 177.202 176.094 -0.055 0.000 1.039 25 V CA 1.061 63.321 62.300 -0.066 0.000 1.053 25 V CB -0.393 31.387 31.823 -0.073 0.000 0.695 25 V HN 0.490 nan 8.190 nan 0.000 0.463 26 M N -0.354 119.211 119.600 -0.059 0.000 1.960 26 M HA 0.320 4.801 4.480 0.001 0.000 0.271 26 M C -2.098 174.155 176.300 -0.080 0.000 0.862 26 M CA -1.572 53.687 55.300 -0.068 0.000 0.854 26 M CB 2.352 34.908 32.600 -0.072 0.000 1.575 26 M HN -0.025 nan 8.290 nan 0.000 0.375 27 P HA -0.270 nan 4.420 nan 0.000 0.220 27 P C 0.897 178.144 177.300 -0.089 0.000 1.155 27 P CA 1.527 64.588 63.100 -0.064 0.000 0.880 27 P CB 0.222 31.892 31.700 -0.050 0.000 0.790 28 E N -0.691 119.422 120.200 -0.146 0.000 2.152 28 E HA -0.094 4.257 4.350 0.001 0.000 0.192 28 E C 0.593 176.999 176.600 -0.322 0.000 0.983 28 E CA 0.894 57.161 56.400 -0.222 0.000 0.818 28 E CB -0.239 29.284 29.700 -0.295 0.000 0.758 28 E HN 0.203 nan 8.360 nan 0.000 0.467 29 K N 2.020 122.221 120.400 -0.331 0.000 2.278 29 K HA 0.030 4.351 4.320 0.001 0.000 0.237 29 K C 0.015 176.591 176.600 -0.040 0.000 1.229 29 K CA -0.078 56.079 56.287 -0.216 0.000 1.155 29 K CB 0.045 32.457 32.500 -0.147 0.000 1.590 29 K HN 0.102 nan 8.250 nan 0.000 0.290 30 T N -2.368 112.164 114.554 -0.036 0.000 2.824 30 T HA 0.244 4.594 4.350 0.001 0.000 0.277 30 T C 0.675 175.302 174.700 -0.121 0.000 0.975 30 T CA -0.796 61.261 62.100 -0.072 0.000 0.966 30 T CB 0.669 69.482 68.868 -0.092 0.000 1.054 30 T HN 0.098 nan 8.240 nan 0.000 0.533 31 L N 0.851 121.888 121.223 -0.310 0.000 2.688 31 L HA 0.338 4.679 4.340 0.001 0.000 0.234 31 L C 0.576 177.375 176.870 -0.119 0.000 1.192 31 L CA 0.220 54.871 54.840 -0.316 0.000 0.984 31 L CB -0.958 40.707 42.059 -0.658 0.000 1.232 31 L HN 0.617 nan 8.230 nan 0.000 0.465 32 D N 0.034 120.375 120.400 -0.099 0.000 2.339 32 D HA 0.003 4.644 4.640 0.001 0.000 0.245 32 D C 1.146 177.380 176.300 -0.111 0.000 1.115 32 D CA -0.172 53.823 54.000 -0.008 0.000 0.917 32 D CB 1.469 42.255 40.800 -0.024 0.000 1.192 32 D HN 0.020 nan 8.370 nan 0.000 0.428 33 K N 1.320 121.563 120.400 -0.262 0.000 2.074 33 K HA -0.232 4.089 4.320 0.001 0.000 0.209 33 K C 1.613 177.924 176.600 -0.482 0.000 1.048 33 K CA 1.625 57.486 56.287 -0.710 0.000 0.926 33 K CB -0.037 32.040 32.500 -0.705 0.000 0.713 33 K HN 0.431 nan 8.250 nan 0.000 0.444 34 A N 0.586 123.258 122.820 -0.246 0.000 1.968 34 A HA 0.040 4.361 4.320 0.001 0.000 0.217 34 A C 2.240 179.771 177.584 -0.088 0.000 1.169 34 A CA 1.427 53.373 52.037 -0.152 0.000 0.638 34 A CB -0.513 18.429 19.000 -0.096 0.000 0.812 34 A HN 0.487 nan 8.150 nan 0.000 0.446 35 A N -0.288 122.523 122.820 -0.014 0.000 1.873 35 A HA 0.020 4.341 4.320 0.001 0.000 0.215 35 A C 1.975 179.635 177.584 0.127 0.000 1.186 35 A CA 1.599 53.729 52.037 0.154 0.000 0.616 35 A CB -0.577 18.518 19.000 0.159 0.000 0.823 35 A HN 0.364 nan 8.150 nan 0.000 0.442 36 L N 0.215 121.465 121.223 0.045 0.000 2.012 36 L HA -0.200 4.140 4.340 0.001 0.000 0.210 36 L C 2.399 179.311 176.870 0.069 0.000 1.073 36 L CA 2.205 57.105 54.840 0.100 0.000 0.748 36 L CB -1.283 40.863 42.059 0.145 0.000 0.891 36 L HN 0.515 nan 8.230 nan 0.000 0.431 37 E N -1.397 118.784 120.200 -0.032 0.000 2.110 37 E HA -0.264 4.087 4.350 0.001 0.000 0.193 37 E C 2.199 178.749 176.600 -0.084 0.000 0.988 37 E CA 1.079 57.471 56.400 -0.014 0.000 0.804 37 E CB 0.008 29.672 29.700 -0.061 0.000 0.745 37 E HN 0.429 nan 8.360 nan 0.000 0.458 38 Q N -0.753 118.923 119.800 -0.206 0.000 2.062 38 Q HA -0.069 4.271 4.340 0.001 0.000 0.196 38 Q C 1.295 176.952 176.000 -0.571 0.000 0.967 38 Q CA 1.371 56.902 55.803 -0.453 0.000 0.832 38 Q CB 0.015 28.336 28.738 -0.695 0.000 0.899 38 Q HN 0.409 nan 8.270 nan 0.000 0.442 39 Y N -1.368 118.950 120.300 0.030 0.000 2.507 39 Y HA 0.248 4.798 4.550 0.001 0.000 0.263 39 Y C 0.323 176.259 175.900 0.060 0.000 1.093 39 Y CA -0.847 57.277 58.100 0.041 0.000 1.285 39 Y CB 0.337 38.820 38.460 0.037 0.000 1.115 39 Y HN 0.013 nan 8.280 nan 0.000 0.533 40 L N 1.708 123.041 121.223 0.184 0.000 2.331 40 L HA 0.255 4.596 4.340 0.001 0.000 0.278 40 L C -0.407 176.535 176.870 0.120 0.000 1.106 40 L CA -0.549 54.392 54.840 0.168 0.000 0.824 40 L CB 0.253 42.424 42.059 0.187 0.000 1.142 40 L HN -0.008 nan 8.230 nan 0.000 0.443 41 D N 4.350 124.816 120.400 0.110 0.000 2.450 41 D HA 0.350 4.991 4.640 0.001 0.000 0.247 41 D C 1.105 177.423 176.300 0.031 0.000 1.162 41 D CA 1.423 55.459 54.000 0.060 0.000 0.879 41 D CB 0.999 41.831 40.800 0.053 0.000 1.163 41 D HN 0.881 nan 8.370 nan 0.000 0.472 42 G N 1.442 110.246 108.800 0.007 0.000 2.241 42 G HA2 -0.063 3.898 3.960 0.001 0.000 0.244 42 G HA3 -0.063 3.898 3.960 0.001 0.000 0.244 42 G C 0.777 175.700 174.900 0.038 0.000 0.998 42 G CA 0.191 45.288 45.100 -0.006 0.000 0.621 42 G HN 1.347 nan 8.290 nan 0.000 0.519 43 G N -0.837 108.010 108.800 0.078 0.000 2.660 43 G HA2 0.199 4.160 3.960 0.001 0.000 0.215 43 G HA3 0.199 4.160 3.960 0.001 0.000 0.215 43 G C -0.246 174.792 174.900 0.231 0.000 1.345 43 G CA 0.113 45.291 45.100 0.129 0.000 0.877 43 G HN 1.688 nan 8.290 nan 0.000 0.549 44 F N 2.915 122.920 119.950 0.090 0.000 2.462 44 F HA 0.666 5.193 4.527 0.001 0.000 0.354 44 F C 0.628 176.568 175.800 0.235 0.000 1.192 44 F CA -0.263 57.839 58.000 0.171 0.000 1.173 44 F CB -0.329 38.759 39.000 0.147 0.000 1.402 44 F HN 0.485 nan 8.300 nan 0.000 0.595 45 K N 3.500 123.871 120.400 -0.048 0.000 2.568 45 K HA 0.281 4.601 4.320 0.001 0.000 0.273 45 K C 0.175 176.549 176.600 -0.377 0.000 0.951 45 K CA -0.882 55.230 56.287 -0.290 0.000 0.854 45 K CB 2.256 34.663 32.500 -0.154 0.000 1.424 45 K HN 0.095 nan 8.250 nan 0.000 0.427 46 V N 1.694 121.187 119.914 -0.702 0.000 2.343 46 V HA -0.262 3.859 4.120 0.001 0.000 0.247 46 V C 2.086 178.068 176.094 -0.188 0.000 1.051 46 V CA 1.939 63.948 62.300 -0.485 0.000 1.036 46 V CB -0.503 30.997 31.823 -0.538 0.000 0.654 46 V HN 0.772 nan 8.190 nan 0.000 0.451 47 E N 0.475 120.577 120.200 -0.164 0.000 2.085 47 E HA -0.202 4.148 4.350 0.001 0.000 0.194 47 E C 2.253 178.867 176.600 0.023 0.000 0.994 47 E CA 1.755 58.124 56.400 -0.052 0.000 0.801 47 E CB -0.739 28.928 29.700 -0.056 0.000 0.743 47 E HN 0.592 nan 8.360 nan 0.000 0.453 48 S N 1.393 117.099 115.700 0.009 0.000 2.382 48 S HA -0.061 4.409 4.470 0.001 0.000 0.228 48 S C 2.214 176.901 174.600 0.146 0.000 1.027 48 S CA 0.991 59.235 58.200 0.073 0.000 0.991 48 S CB -0.290 62.952 63.200 0.069 0.000 0.823 48 S HN 0.216 nan 8.310 nan 0.000 0.469 49 I N 1.146 121.788 120.570 0.120 0.000 2.252 49 I HA -0.136 4.035 4.170 0.001 0.000 0.245 49 I C 2.093 178.299 176.117 0.148 0.000 1.102 49 I CA 1.052 62.443 61.300 0.151 0.000 1.385 49 I CB -0.396 37.697 38.000 0.154 0.000 1.064 49 I HN 0.226 nan 8.210 nan 0.000 0.414 50 I N -0.048 120.592 120.570 0.116 0.000 2.127 50 I HA -0.364 3.807 4.170 0.001 0.000 0.241 50 I C 2.668 178.875 176.117 0.150 0.000 1.075 50 I CA 1.805 63.172 61.300 0.111 0.000 1.334 50 I CB -0.454 37.592 38.000 0.076 0.000 1.040 50 I HN 0.196 nan 8.210 nan 0.000 0.405 51 Y N 1.421 121.753 120.300 0.054 0.000 2.128 51 Y HA -0.390 4.161 4.550 0.001 0.000 0.284 51 Y C 2.760 178.712 175.900 0.086 0.000 1.154 51 Y CA 2.349 60.485 58.100 0.060 0.000 1.149 51 Y CB -0.329 38.159 38.460 0.046 0.000 0.976 51 Y HN 0.186 nan 8.280 nan 0.000 0.505 52 Q N -0.585 119.395 119.800 0.300 0.000 2.170 52 Q HA -0.133 4.208 4.340 0.001 0.000 0.203 52 Q C 1.964 178.072 176.000 0.180 0.000 0.976 52 Q CA 1.846 57.786 55.803 0.228 0.000 0.858 52 Q CB -0.241 28.638 28.738 0.236 0.000 0.907 52 Q HN 0.424 nan 8.270 nan 0.000 0.433 53 V N 0.951 120.971 119.914 0.177 0.000 2.379 53 V HA -0.201 3.920 4.120 0.001 0.000 0.245 53 V C 1.935 178.192 176.094 0.271 0.000 1.044 53 V CA 2.111 64.551 62.300 0.235 0.000 1.036 53 V CB -0.422 31.483 31.823 0.136 0.000 0.664 53 V HN 0.444 nan 8.190 nan 0.000 0.453 54 E N 0.364 120.631 120.200 0.112 0.000 2.107 54 E HA -0.126 4.225 4.350 0.001 0.000 0.191 54 E C 1.428 178.002 176.600 -0.042 0.000 0.982 54 E CA 1.132 57.559 56.400 0.044 0.000 0.809 54 E CB -0.153 29.525 29.700 -0.038 0.000 0.756 54 E HN 0.595 nan 8.360 nan 0.000 0.459 55 N N 0.105 118.721 118.700 -0.140 0.000 2.254 55 N HA 0.084 4.824 4.740 0.001 0.000 0.190 55 N C 0.730 176.197 175.510 -0.073 0.000 1.107 55 N CA 0.770 53.716 53.050 -0.174 0.000 0.869 55 N CB 1.445 39.708 38.487 -0.375 0.000 0.983 55 N HN 0.127 nan 8.380 nan 0.000 0.487 56 G N 1.718 110.523 108.800 0.009 0.000 2.804 56 G HA2 -0.228 3.733 3.960 0.001 0.000 0.230 56 G HA3 -0.228 3.733 3.960 0.001 0.000 0.230 56 G C -0.590 174.353 174.900 0.071 0.000 1.386 56 G CA -0.243 44.887 45.100 0.049 0.000 0.875 56 G HN 0.347 nan 8.290 nan 0.000 0.557 57 K N -0.212 120.233 120.400 0.076 0.000 2.589 57 K HA 0.637 4.957 4.320 0.001 0.000 0.298 57 K C 0.902 177.539 176.600 0.061 0.000 1.136 57 K CA 1.368 57.705 56.287 0.083 0.000 1.020 57 K CB 0.716 33.289 32.500 0.122 0.000 1.345 57 K HN 2.566 nan 8.250 nan 0.000 0.478 58 G N 3.187 112.011 108.800 0.039 0.000 2.634 58 G HA2 -0.407 3.553 3.960 0.001 0.000 0.318 58 G HA3 -0.407 3.553 3.960 0.001 0.000 0.318 58 G C 0.967 175.872 174.900 0.008 0.000 1.207 58 G CA 0.924 46.038 45.100 0.022 0.000 0.987 58 G HN 1.273 nan 8.290 nan 0.000 0.547 59 A N 0.020 122.844 122.820 0.007 0.000 2.239 59 A HA 0.528 4.849 4.320 0.001 0.000 0.209 59 A C 1.473 179.058 177.584 0.001 0.000 1.171 59 A CA 1.731 53.764 52.037 -0.007 0.000 0.768 59 A CB -0.185 18.806 19.000 -0.015 0.000 0.790 59 A HN 1.175 nan 8.150 nan 0.000 0.478 60 M N 1.479 121.100 119.600 0.034 0.000 2.108 60 M HA 0.396 4.877 4.480 0.001 0.000 0.354 60 M C -2.706 173.612 176.300 0.030 0.000 1.229 60 M CA -2.342 53.007 55.300 0.081 0.000 1.081 60 M CB 1.328 34.024 32.600 0.160 0.000 1.606 60 M HN -0.114 nan 8.290 nan 0.000 0.467 61 P HA 0.286 nan 4.420 nan 0.000 0.274 61 P C -1.397 175.714 177.300 -0.315 0.000 1.246 61 P CA -0.497 62.456 63.100 -0.245 0.000 0.795 61 P CB 0.525 31.944 31.700 -0.467 0.000 1.006 62 A N 0.249 122.857 122.820 -0.354 0.000 2.316 62 A HA 0.371 4.692 4.320 0.001 0.000 0.284 62 A C -0.360 176.928 177.584 -0.494 0.000 1.115 62 A CA -0.450 51.436 52.037 -0.251 0.000 0.812 62 A CB -0.086 18.819 19.000 -0.158 0.000 1.064 62 A HN 0.665 nan 8.150 nan 0.000 0.489 63 W N 1.252 122.540 121.300 -0.020 0.000 3.008 63 W HA 0.329 4.990 4.660 0.001 0.000 0.355 63 W C 1.872 178.381 176.519 -0.016 0.000 1.095 63 W CA 0.527 57.864 57.345 -0.013 0.000 1.738 63 W CB 0.267 29.728 29.460 0.002 0.000 1.091 63 W HN 0.809 nan 8.180 nan 0.000 0.574 64 A N 0.355 123.230 122.820 0.091 0.000 2.032 64 A HA -0.220 4.101 4.320 0.001 0.000 0.221 64 A C 1.606 179.211 177.584 0.036 0.000 1.165 64 A CA 2.231 54.300 52.037 0.054 0.000 0.645 64 A CB -0.362 18.639 19.000 0.001 0.000 0.807 64 A HN 0.123 nan 8.150 nan 0.000 0.453 65 D N -1.364 119.038 120.400 0.002 0.000 2.333 65 D HA 0.040 4.680 4.640 0.001 0.000 0.208 65 D C 2.001 178.312 176.300 0.019 0.000 0.984 65 D CA 0.594 54.589 54.000 -0.008 0.000 0.873 65 D CB -0.009 40.761 40.800 -0.050 0.000 0.935 65 D HN 0.541 nan 8.370 nan 0.000 0.521 66 R N -0.633 119.908 120.500 0.067 0.000 2.221 66 R HA 0.302 4.643 4.340 0.001 0.000 0.195 66 R C 0.686 177.085 176.300 0.164 0.000 0.956 66 R CA 0.131 56.304 56.100 0.122 0.000 1.064 66 R CB 0.966 31.369 30.300 0.173 0.000 1.049 66 R HN 0.021 nan 8.270 nan 0.000 0.534 67 L N 0.850 122.188 121.223 0.192 0.000 2.332 67 L HA 0.408 4.749 4.340 0.001 0.000 0.269 67 L C 0.354 177.277 176.870 0.088 0.000 1.016 67 L CA -0.987 53.937 54.840 0.139 0.000 0.809 67 L CB 1.748 43.895 42.059 0.148 0.000 1.280 67 L HN 0.047 nan 8.230 nan 0.000 0.447 68 S N -1.110 114.626 115.700 0.060 0.000 2.672 68 S HA 0.158 4.628 4.470 0.001 0.000 0.276 68 S C 0.634 175.259 174.600 0.042 0.000 1.207 68 S CA -0.519 57.707 58.200 0.043 0.000 1.002 68 S CB 1.860 65.079 63.200 0.031 0.000 0.998 68 S HN 0.659 nan 8.310 nan 0.000 0.542 69 E N 1.066 121.286 120.200 0.034 0.000 2.118 69 E HA -0.228 4.123 4.350 0.001 0.000 0.195 69 E C 1.887 178.503 176.600 0.027 0.000 0.992 69 E CA 2.137 58.555 56.400 0.031 0.000 0.804 69 E CB -0.339 29.375 29.700 0.024 0.000 0.741 69 E HN 0.917 nan 8.360 nan 0.000 0.458 70 E N -0.222 119.991 120.200 0.022 0.000 2.158 70 E HA -0.130 4.221 4.350 0.001 0.000 0.191 70 E C 1.877 178.489 176.600 0.019 0.000 0.982 70 E CA 0.989 57.400 56.400 0.018 0.000 0.823 70 E CB -0.238 29.470 29.700 0.013 0.000 0.766 70 E HN 0.305 nan 8.360 nan 0.000 0.468 71 E N 0.841 121.053 120.200 0.020 0.000 2.106 71 E HA -0.119 4.232 4.350 0.001 0.000 0.192 71 E C 2.110 178.721 176.600 0.019 0.000 0.984 71 E CA 1.209 57.618 56.400 0.015 0.000 0.806 71 E CB -0.092 29.616 29.700 0.013 0.000 0.750 71 E HN 0.399 nan 8.360 nan 0.000 0.458 72 I N 0.735 121.324 120.570 0.031 0.000 2.226 72 I HA -0.287 3.883 4.170 0.001 0.000 0.245 72 I C 2.406 178.549 176.117 0.044 0.000 1.100 72 I CA 1.115 62.439 61.300 0.039 0.000 1.374 72 I CB -0.140 37.894 38.000 0.057 0.000 1.057 72 I HN 0.075 nan 8.210 nan 0.000 0.413 73 Q N 0.628 120.450 119.800 0.036 0.000 2.084 73 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 73 Q C 2.343 178.368 176.000 0.041 0.000 0.978 73 Q CA 2.080 57.901 55.803 0.030 0.000 0.844 73 Q CB -0.323 28.425 28.738 0.017 0.000 0.898 73 Q HN 0.550 nan 8.270 nan 0.000 0.426 74 A N -0.408 122.437 122.820 0.043 0.000 1.877 74 A HA -0.165 4.156 4.320 0.001 0.000 0.216 74 A C 2.257 179.907 177.584 0.110 0.000 1.186 74 A CA 1.599 53.670 52.037 0.057 0.000 0.620 74 A CB -1.116 17.901 19.000 0.028 0.000 0.822 74 A HN 0.299 nan 8.150 nan 0.000 0.443 75 V N -0.179 119.798 119.914 0.104 0.000 2.343 75 V HA -0.190 3.930 4.120 0.001 0.000 0.247 75 V C 2.852 179.095 176.094 0.249 0.000 1.051 75 V CA 2.278 64.690 62.300 0.187 0.000 1.036 75 V CB -0.799 31.089 31.823 0.110 0.000 0.654 75 V HN 0.621 nan 8.190 nan 0.000 0.451 76 A N -0.427 122.489 122.820 0.160 0.000 1.877 76 A HA -0.236 4.085 4.320 0.001 0.000 0.216 76 A C 2.068 179.743 177.584 0.152 0.000 1.186 76 A CA 1.939 54.063 52.037 0.145 0.000 0.620 76 A CB -0.553 18.493 19.000 0.077 0.000 0.822 76 A HN 0.695 nan 8.150 nan 0.000 0.443 77 E N -1.734 118.538 120.200 0.121 0.000 2.150 77 E HA -0.185 4.166 4.350 0.001 0.000 0.193 77 E C 1.854 178.556 176.600 0.170 0.000 0.985 77 E CA 1.307 57.781 56.400 0.123 0.000 0.814 77 E CB -0.307 29.434 29.700 0.068 0.000 0.752 77 E HN 0.822 nan 8.360 nan 0.000 0.466 78 Y N 1.674 122.004 120.300 0.051 0.000 2.200 78 Y HA -0.185 4.366 4.550 0.001 0.000 0.290 78 Y C 2.175 178.042 175.900 -0.054 0.000 1.137 78 Y CA 0.970 59.058 58.100 -0.020 0.000 1.163 78 Y CB -0.223 38.224 38.460 -0.021 0.000 0.988 78 Y HN -0.226 nan 8.280 nan 0.000 0.518 79 V N 0.025 119.956 119.914 0.029 0.000 2.427 79 V HA -0.260 3.861 4.120 0.001 0.000 0.248 79 V C 2.165 178.314 176.094 0.092 0.000 1.051 79 V CA 1.961 64.296 62.300 0.058 0.000 1.048 79 V CB -0.996 31.030 31.823 0.339 0.000 0.666 79 V HN 0.490 nan 8.190 nan 0.000 0.456 80 F N 1.909 121.848 119.950 -0.018 0.000 2.102 80 F HA -0.191 4.336 4.527 0.001 0.000 0.298 80 F C 2.429 178.194 175.800 -0.058 0.000 1.105 80 F CA 2.269 60.253 58.000 -0.027 0.000 1.239 80 F CB -0.291 38.622 39.000 -0.144 0.000 0.991 80 F HN 0.102 nan 8.300 nan 0.000 0.474 81 K N 0.307 120.642 120.400 -0.110 0.000 2.057 81 K HA -0.201 4.119 4.320 0.001 0.000 0.207 81 K C 1.937 178.289 176.600 -0.413 0.000 1.049 81 K CA 1.753 57.894 56.287 -0.243 0.000 0.931 81 K CB -0.621 31.770 32.500 -0.181 0.000 0.714 81 K HN 0.247 nan 8.250 nan 0.000 0.440 82 Q N -0.042 119.364 119.800 -0.655 0.000 2.084 82 Q HA -0.050 4.291 4.340 0.001 0.000 0.202 82 Q C 2.192 177.770 176.000 -0.703 0.000 0.978 82 Q CA 1.767 56.969 55.803 -1.001 0.000 0.844 82 Q CB -0.445 27.088 28.738 -2.008 0.000 0.898 82 Q HN 0.496 nan 8.270 nan 0.000 0.426 83 A N 0.256 122.915 122.820 -0.269 0.000 1.897 83 A HA -0.107 4.214 4.320 0.001 0.000 0.215 83 A C 2.353 179.866 177.584 -0.119 0.000 1.181 83 A CA 1.723 53.758 52.037 -0.003 0.000 0.620 83 A CB -0.725 18.383 19.000 0.179 0.000 0.821 83 A HN 0.348 nan 8.150 nan 0.000 0.443 84 T N 0.581 115.053 114.554 -0.136 0.000 2.652 84 T HA -0.135 4.215 4.350 0.001 0.000 0.267 84 T C 1.196 175.803 174.700 -0.154 0.000 1.039 84 T CA 1.805 63.813 62.100 -0.154 0.000 1.153 84 T CB -0.418 68.279 68.868 -0.285 0.000 0.863 84 T HN 0.449 nan 8.240 nan 0.000 0.428 85 D N 0.670 120.951 120.400 -0.197 0.000 2.349 85 D HA 0.365 5.006 4.640 0.001 0.000 0.224 85 D C 1.113 177.312 176.300 -0.169 0.000 1.029 85 D CA 0.627 54.523 54.000 -0.174 0.000 0.879 85 D CB -0.366 40.314 40.800 -0.199 0.000 0.906 85 D HN 0.401 nan 8.370 nan 0.000 0.528 86 A N 0.163 122.876 122.820 -0.179 0.000 2.745 86 A HA -0.193 4.128 4.320 0.001 0.000 0.296 86 A C 1.549 179.047 177.584 -0.143 0.000 1.500 86 A CA 0.911 52.880 52.037 -0.113 0.000 0.766 86 A CB -1.877 17.088 19.000 -0.059 0.000 1.030 86 A HN 0.338 nan 8.150 nan 0.000 0.489 87 A N -1.310 121.321 122.820 -0.315 0.000 2.278 87 A HA 0.374 4.695 4.320 0.001 0.000 0.212 87 A C 0.391 177.835 177.584 -0.232 0.000 1.213 87 A CA 0.097 51.957 52.037 -0.295 0.000 0.840 87 A CB -0.376 18.404 19.000 -0.367 0.000 0.866 87 A HN 0.937 nan 8.150 nan 0.000 0.489 88 W N 1.699 122.939 121.300 -0.099 0.000 2.446 88 W HA 0.287 4.948 4.660 0.001 0.000 0.316 88 W C 0.067 176.567 176.519 -0.031 0.000 1.376 88 W CA -0.346 56.956 57.345 -0.071 0.000 1.300 88 W CB 0.395 29.816 29.460 -0.065 0.000 1.351 88 W HN 0.107 nan 8.180 nan 0.000 0.530 89 K N 5.731 126.260 120.400 0.215 0.000 2.354 89 K HA 0.253 4.574 4.320 0.001 0.000 0.257 89 K C -0.800 175.878 176.600 0.130 0.000 1.062 89 K CA -0.746 55.619 56.287 0.131 0.000 0.971 89 K CB 0.322 32.872 32.500 0.083 0.000 1.305 89 K HN 0.437 nan 8.250 nan 0.000 0.449 90 Y N 0.000 120.364 120.300 0.106 0.000 2.660 90 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 90 Y CA 0.000 58.148 58.100 0.081 0.000 1.940 90 Y CB 0.000 38.500 38.460 0.067 0.000 1.050 90 Y HN 0.000 nan 8.280 nan 0.000 0.758