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 1l6l_1_K DATA FIRST_RESID 2 DATA SEQUENCE AKEPCVESLV SQYFQTVTDY GKDLMEKVKS PELQAXXKSY FEKSKEQLTP DATA SEQUENCE LIKKAGTELV NFLSYFVELG TQPATQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.581 177.584 -0.004 0.000 0.000 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.000 2 A CB 0.000 18.997 19.000 -0.004 0.000 0.000 3 K N -0.640 119.758 120.400 -0.004 0.000 2.644 3 K HA 0.576 4.896 4.320 0.000 0.000 0.284 3 K C -0.170 176.429 176.600 -0.003 0.000 1.023 3 K CA 0.232 56.516 56.287 -0.004 0.000 0.809 3 K CB 0.691 33.187 32.500 -0.006 0.000 1.504 3 K HN 0.303 nan 8.250 nan 0.000 0.365 4 E N -0.587 119.611 120.200 -0.003 0.000 1.833 4 E HA 0.150 4.500 4.350 0.000 0.000 0.220 4 E C -1.804 174.795 176.600 -0.001 0.000 1.055 4 E CA -0.200 56.200 56.400 -0.001 0.000 1.368 4 E CB -0.183 29.517 29.700 -0.000 0.000 4.088 4 E HN 0.536 nan 8.360 nan 0.000 0.925 5 P HA -0.068 nan 4.420 nan 0.000 0.268 5 P C -0.499 176.800 177.300 -0.002 0.000 1.189 5 P CA 0.148 63.247 63.100 -0.002 0.000 0.771 5 P CB 0.315 32.013 31.700 -0.004 0.000 0.822 6 C N 3.424 122.723 119.300 -0.001 0.000 2.693 6 C HA 0.011 4.471 4.460 0.000 0.000 0.393 6 C C 1.916 176.903 174.990 -0.006 0.000 1.348 6 C CA -0.056 58.962 59.018 0.001 0.000 1.508 6 C CB -1.784 25.959 27.740 0.004 0.000 2.295 6 C HN 0.567 nan 8.230 nan 0.000 0.605 7 V N 5.215 125.124 119.914 -0.008 0.000 2.871 7 V HA -0.015 4.105 4.120 0.000 0.000 0.256 7 V C 2.044 178.123 176.094 -0.026 0.000 1.082 7 V CA 1.848 64.137 62.300 -0.018 0.000 1.105 7 V CB -0.305 31.506 31.823 -0.019 0.000 0.713 7 V HN 0.940 nan 8.190 nan 0.000 0.473 8 E N 0.416 120.609 120.200 -0.011 0.000 2.516 8 E HA -0.093 4.257 4.350 0.000 0.000 0.199 8 E C 2.082 178.667 176.600 -0.025 0.000 1.069 8 E CA 0.925 57.318 56.400 -0.011 0.000 0.876 8 E CB -0.053 29.665 29.700 0.031 0.000 0.843 8 E HN 0.836 nan 8.360 nan 0.000 0.530 9 S N 0.238 115.924 115.700 -0.023 0.000 2.453 9 S HA -0.049 4.421 4.470 0.000 0.000 0.231 9 S C 1.906 176.479 174.600 -0.044 0.000 1.005 9 S CA 0.414 58.601 58.200 -0.022 0.000 0.949 9 S CB -0.135 63.057 63.200 -0.012 0.000 0.774 9 S HN 0.201 nan 8.310 nan 0.000 0.510 10 L N 1.583 122.768 121.223 -0.063 0.000 2.127 10 L HA 0.078 4.418 4.340 0.000 0.000 0.203 10 L C 2.713 179.504 176.870 -0.132 0.000 1.080 10 L CA 0.923 55.715 54.840 -0.080 0.000 0.768 10 L CB -0.660 41.352 42.059 -0.078 0.000 0.924 10 L HN 0.384 nan 8.230 nan 0.000 0.444 11 V N -3.342 116.455 119.914 -0.196 0.000 3.041 11 V HA -0.094 4.026 4.120 0.000 0.000 0.260 11 V C 2.509 178.212 176.094 -0.650 0.000 1.105 11 V CA 1.334 63.405 62.300 -0.382 0.000 1.125 11 V CB -0.598 31.001 31.823 -0.374 0.000 0.730 11 V HN 0.488 nan 8.190 nan 0.000 0.479 12 S N 0.538 116.045 115.700 -0.321 0.000 2.402 12 S HA -0.231 4.239 4.470 0.000 0.000 0.229 12 S C 1.938 176.482 174.600 -0.093 0.000 1.021 12 S CA 1.479 59.587 58.200 -0.153 0.000 0.974 12 S CB -0.586 62.620 63.200 0.010 0.000 0.800 12 S HN 0.727 nan 8.310 nan 0.000 0.484 13 Q N -0.552 119.195 119.800 -0.088 0.000 2.172 13 Q HA -0.009 4.331 4.340 0.000 0.000 0.200 13 Q C 1.864 177.859 176.000 -0.009 0.000 0.964 13 Q CA 1.213 57.002 55.803 -0.022 0.000 0.855 13 Q CB -0.364 28.367 28.738 -0.012 0.000 0.918 13 Q HN 0.735 nan 8.270 nan 0.000 0.444 14 Y N 0.488 120.649 120.300 -0.233 0.000 2.224 14 Y HA -0.207 4.343 4.550 0.000 0.000 0.289 14 Y C 1.470 177.344 175.900 -0.044 0.000 1.146 14 Y CA 1.358 59.341 58.100 -0.195 0.000 1.182 14 Y CB -0.271 37.997 38.460 -0.320 0.000 0.983 14 Y HN 0.039 nan 8.280 nan 0.000 0.524 15 F N -0.109 119.827 119.950 -0.023 0.000 2.163 15 F HA -0.225 4.302 4.527 0.000 0.000 0.297 15 F C 2.435 178.182 175.800 -0.088 0.000 1.094 15 F CA 0.951 58.893 58.000 -0.097 0.000 1.290 15 F CB -0.414 38.585 39.000 -0.002 0.000 1.017 15 F HN 0.031 nan 8.300 nan 0.000 0.483 16 Q N 0.006 119.887 119.800 0.135 0.000 2.170 16 Q HA -0.147 4.193 4.340 0.000 0.000 0.203 16 Q C 2.062 178.081 176.000 0.032 0.000 0.976 16 Q CA 1.948 57.795 55.803 0.074 0.000 0.858 16 Q CB -0.471 28.302 28.738 0.058 0.000 0.907 16 Q HN 0.357 nan 8.270 nan 0.000 0.433 17 T N 0.468 115.019 114.554 -0.006 0.000 2.708 17 T HA -0.125 4.225 4.350 0.000 0.000 0.266 17 T C 1.870 176.555 174.700 -0.026 0.000 1.037 17 T CA 1.270 63.357 62.100 -0.022 0.000 1.146 17 T CB -0.311 68.528 68.868 -0.047 0.000 0.865 17 T HN 0.131 nan 8.240 nan 0.000 0.435 18 V N 1.238 121.095 119.914 -0.096 0.000 2.809 18 V HA -0.111 4.009 4.120 0.000 0.000 0.256 18 V C 2.347 178.475 176.094 0.057 0.000 1.080 18 V CA 1.810 64.072 62.300 -0.063 0.000 1.102 18 V CB -0.817 30.896 31.823 -0.183 0.000 0.705 18 V HN 0.546 nan 8.190 nan 0.000 0.475 19 T N -0.205 114.374 114.554 0.041 0.000 2.812 19 T HA -0.115 4.235 4.350 0.000 0.000 0.264 19 T C 1.546 176.279 174.700 0.055 0.000 1.042 19 T CA 1.507 63.636 62.100 0.048 0.000 1.140 19 T CB -0.303 68.589 68.868 0.040 0.000 0.870 19 T HN 0.525 nan 8.240 nan 0.000 0.445 20 D N 0.213 120.648 120.400 0.059 0.000 2.219 20 D HA -0.055 4.585 4.640 0.000 0.000 0.205 20 D C 1.601 177.941 176.300 0.068 0.000 0.970 20 D CA 0.608 54.638 54.000 0.049 0.000 0.851 20 D CB -0.267 40.560 40.800 0.045 0.000 0.943 20 D HN 0.494 nan 8.370 nan 0.000 0.488 21 Y N 1.635 121.922 120.300 -0.022 0.000 2.128 21 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 21 Y C 2.390 178.279 175.900 -0.017 0.000 1.154 21 Y CA 2.134 60.222 58.100 -0.021 0.000 1.149 21 Y CB -0.330 38.113 38.460 -0.029 0.000 0.976 21 Y HN -0.042 nan 8.280 nan 0.000 0.505 22 G N -0.089 108.642 108.800 -0.114 0.000 2.422 22 G HA2 -0.212 3.749 3.960 0.000 0.000 0.218 22 G HA3 -0.212 3.749 3.960 0.000 0.000 0.218 22 G C 1.540 176.346 174.900 -0.157 0.000 1.140 22 G CA 0.776 45.759 45.100 -0.196 0.000 0.775 22 G HN 0.395 nan 8.290 nan 0.000 0.545 23 K N 0.568 120.913 120.400 -0.091 0.000 2.097 23 K HA -0.038 4.282 4.320 0.000 0.000 0.205 23 K C 1.985 178.535 176.600 -0.083 0.000 1.050 23 K CA 1.181 57.428 56.287 -0.066 0.000 0.938 23 K CB -0.064 32.418 32.500 -0.031 0.000 0.718 23 K HN 0.179 nan 8.250 nan 0.000 0.442 24 D N 0.938 121.274 120.400 -0.107 0.000 2.123 24 D HA -0.145 4.495 4.640 0.000 0.000 0.196 24 D C 1.662 177.889 176.300 -0.121 0.000 0.992 24 D CA 1.256 55.196 54.000 -0.100 0.000 0.833 24 D CB 0.032 40.773 40.800 -0.098 0.000 0.954 24 D HN 0.083 nan 8.370 nan 0.000 0.455 25 L N -0.011 121.099 121.223 -0.188 0.000 2.509 25 L HA 0.059 4.399 4.340 0.000 0.000 0.222 25 L C 2.043 178.846 176.870 -0.113 0.000 1.123 25 L CA 0.309 55.052 54.840 -0.161 0.000 0.856 25 L CB -0.240 41.682 42.059 -0.228 0.000 0.985 25 L HN -0.055 nan 8.230 nan 0.000 0.456 26 M N -0.130 119.408 119.600 -0.103 0.000 2.175 26 M HA -0.131 4.349 4.480 0.000 0.000 0.264 26 M C 2.004 178.272 176.300 -0.053 0.000 1.063 26 M CA 1.700 56.957 55.300 -0.071 0.000 1.119 26 M CB -0.224 32.339 32.600 -0.061 0.000 1.377 26 M HN 0.231 nan 8.290 nan 0.000 0.415 27 E N -0.443 119.726 120.200 -0.051 0.000 2.204 27 E HA -0.167 4.183 4.350 0.000 0.000 0.194 27 E C 1.697 178.276 176.600 -0.036 0.000 0.989 27 E CA 0.930 57.308 56.400 -0.037 0.000 0.824 27 E CB -0.119 29.561 29.700 -0.033 0.000 0.756 27 E HN 0.565 nan 8.360 nan 0.000 0.477 28 K N 0.393 120.767 120.400 -0.044 0.000 2.365 28 K HA -0.032 4.288 4.320 0.000 0.000 0.199 28 K C 1.834 178.413 176.600 -0.035 0.000 1.045 28 K CA 0.527 56.791 56.287 -0.039 0.000 0.962 28 K CB 0.318 32.791 32.500 -0.046 0.000 0.759 28 K HN -0.007 nan 8.250 nan 0.000 0.469 29 V N 1.382 121.273 119.914 -0.038 0.000 2.788 29 V HA -0.106 4.014 4.120 0.000 0.000 0.251 29 V C 1.469 177.547 176.094 -0.027 0.000 1.068 29 V CA 1.224 63.505 62.300 -0.033 0.000 1.090 29 V CB -0.268 31.534 31.823 -0.036 0.000 0.710 29 V HN 0.204 nan 8.190 nan 0.000 0.467 30 K N 0.310 120.695 120.400 -0.025 0.000 2.589 30 K HA 0.030 4.350 4.320 0.000 0.000 0.192 30 K C 1.714 178.303 176.600 -0.018 0.000 1.029 30 K CA 0.767 57.042 56.287 -0.020 0.000 1.031 30 K CB 0.044 32.533 32.500 -0.019 0.000 0.821 30 K HN 0.427 nan 8.250 nan 0.000 0.502 31 S N 0.580 116.268 115.700 -0.019 0.000 2.811 31 S HA 0.064 4.534 4.470 0.000 0.000 0.237 31 S C -2.113 172.477 174.600 -0.017 0.000 1.038 31 S CA -0.208 57.983 58.200 -0.016 0.000 0.881 31 S CB -0.266 62.925 63.200 -0.016 0.000 0.815 31 S HN 0.229 nan 8.310 nan 0.000 0.582 32 P HA 0.267 nan 4.420 nan 0.000 0.268 32 P C -0.433 176.853 177.300 -0.022 0.000 1.485 32 P CA 0.389 63.476 63.100 -0.020 0.000 1.102 32 P CB 0.629 32.316 31.700 -0.022 0.000 1.501 33 E N 2.346 122.533 120.200 -0.021 0.000 2.343 33 E HA 0.144 4.494 4.350 0.000 0.000 0.223 33 E C 0.501 177.083 176.600 -0.029 0.000 0.977 33 E CA -0.245 56.141 56.400 -0.023 0.000 1.027 33 E CB -0.170 29.519 29.700 -0.017 0.000 1.769 33 E HN 0.370 nan 8.360 nan 0.000 0.531 34 L N 0.894 122.101 121.223 -0.027 0.000 2.282 34 L HA 0.463 4.803 4.340 0.000 0.000 0.287 34 L C -0.494 176.355 176.870 -0.036 0.000 1.075 34 L CA -0.498 54.320 54.840 -0.036 0.000 0.839 34 L CB 0.568 42.610 42.059 -0.028 0.000 1.219 34 L HN 0.108 nan 8.230 nan 0.000 0.434 35 Q N 2.980 122.753 119.800 -0.045 0.000 2.668 35 Q HA 0.874 5.214 4.340 0.000 0.000 0.298 35 Q C -0.101 175.868 176.000 -0.052 0.000 1.071 35 Q CA -0.632 55.148 55.803 -0.040 0.000 0.789 35 Q CB 2.357 31.076 28.738 -0.031 0.000 1.497 35 Q HN 0.993 nan 8.270 nan 0.000 0.460 40 S N 0.534 116.219 115.700 -0.025 0.000 2.447 40 S HA -0.098 4.372 4.470 0.000 0.000 0.233 40 S C 1.605 176.191 174.600 -0.023 0.000 1.006 40 S CA 0.877 59.077 58.200 -0.000 0.000 0.957 40 S CB -0.122 63.080 63.200 0.003 0.000 0.773 40 S HN 0.402 nan 8.310 nan 0.000 0.507 41 Y N 0.885 121.036 120.300 -0.248 0.000 2.242 41 Y HA -0.060 4.490 4.550 0.000 0.000 0.291 41 Y C 1.492 177.293 175.900 -0.166 0.000 1.137 41 Y CA 1.724 59.671 58.100 -0.255 0.000 1.181 41 Y CB -0.399 37.833 38.460 -0.380 0.000 0.989 41 Y HN 0.374 nan 8.280 nan 0.000 0.527 42 F N 0.566 120.502 119.950 -0.023 0.000 2.269 42 F HA -0.193 4.334 4.527 0.000 0.000 0.301 42 F C 2.110 177.831 175.800 -0.132 0.000 1.082 42 F CA 1.386 59.331 58.000 -0.092 0.000 1.360 42 F CB -0.125 38.878 39.000 0.004 0.000 1.041 42 F HN 0.164 nan 8.300 nan 0.000 0.512 43 E N 0.332 120.566 120.200 0.056 0.000 2.060 43 E HA -0.147 4.203 4.350 0.000 0.000 0.189 43 E C 2.016 178.579 176.600 -0.060 0.000 0.974 43 E CA 0.520 56.925 56.400 0.009 0.000 0.808 43 E CB -0.170 29.545 29.700 0.025 0.000 0.768 43 E HN 0.259 nan 8.360 nan 0.000 0.453 44 K N 1.346 121.684 120.400 -0.103 0.000 2.063 44 K HA -0.179 4.141 4.320 0.000 0.000 0.208 44 K C 2.319 178.818 176.600 -0.168 0.000 1.048 44 K CA 1.796 58.014 56.287 -0.116 0.000 0.928 44 K CB -0.058 32.387 32.500 -0.092 0.000 0.713 44 K HN 0.105 nan 8.250 nan 0.000 0.442 45 S N 0.539 116.051 115.700 -0.314 0.000 2.382 45 S HA -0.127 4.343 4.470 0.000 0.000 0.228 45 S C 1.703 176.219 174.600 -0.139 0.000 1.027 45 S CA 1.083 59.107 58.200 -0.293 0.000 0.991 45 S CB -0.178 62.736 63.200 -0.477 0.000 0.823 45 S HN 0.328 nan 8.310 nan 0.000 0.469 46 K N 1.027 121.364 120.400 -0.104 0.000 2.296 46 K HA 0.096 4.416 4.320 0.000 0.000 0.200 46 K C 1.824 178.398 176.600 -0.044 0.000 1.048 46 K CA 0.934 57.188 56.287 -0.055 0.000 0.966 46 K CB -0.078 32.402 32.500 -0.033 0.000 0.754 46 K HN 0.540 nan 8.250 nan 0.000 0.466 47 E N 0.685 120.856 120.200 -0.049 0.000 2.516 47 E HA -0.117 4.233 4.350 0.000 0.000 0.199 47 E C 1.238 177.819 176.600 -0.032 0.000 1.069 47 E CA 0.592 56.970 56.400 -0.035 0.000 0.876 47 E CB 0.245 29.926 29.700 -0.033 0.000 0.843 47 E HN 0.339 nan 8.360 nan 0.000 0.530 48 Q N -0.537 119.240 119.800 -0.038 0.000 2.322 48 Q HA 0.162 4.502 4.340 0.000 0.000 0.250 48 Q C 1.933 177.918 176.000 -0.024 0.000 0.853 48 Q CA -0.105 55.681 55.803 -0.029 0.000 0.951 48 Q CB 0.542 29.262 28.738 -0.030 0.000 1.114 48 Q HN 0.213 nan 8.270 nan 0.000 0.523 49 L N 0.416 121.622 121.223 -0.028 0.000 2.095 49 L HA -0.058 4.282 4.340 0.000 0.000 0.204 49 L C 1.932 178.792 176.870 -0.017 0.000 1.080 49 L CA 1.245 56.073 54.840 -0.021 0.000 0.759 49 L CB -0.026 42.018 42.059 -0.024 0.000 0.914 49 L HN 0.131 nan 8.230 nan 0.000 0.439 50 T N 1.104 115.647 114.554 -0.019 0.000 2.701 50 T HA -0.056 4.294 4.350 0.000 0.000 0.263 50 T C -0.817 173.873 174.700 -0.016 0.000 1.040 50 T CA 1.552 63.642 62.100 -0.016 0.000 1.147 50 T CB -1.286 67.572 68.868 -0.017 0.000 0.865 50 T HN 0.396 nan 8.240 nan 0.000 0.426 51 P HA 0.048 nan 4.420 nan 0.000 0.230 51 P C 1.569 178.860 177.300 -0.014 0.000 1.158 51 P CA 0.547 63.638 63.100 -0.016 0.000 0.769 51 P CB -0.112 31.578 31.700 -0.017 0.000 0.807 52 L N -0.094 121.122 121.223 -0.012 0.000 2.083 52 L HA -0.089 4.251 4.340 0.000 0.000 0.209 52 L C 2.353 179.219 176.870 -0.007 0.000 1.083 52 L CA 1.698 56.534 54.840 -0.008 0.000 0.752 52 L CB -0.957 41.099 42.059 -0.006 0.000 0.899 52 L HN -0.157 nan 8.230 nan 0.000 0.433 53 I N -1.256 119.308 120.570 -0.009 0.000 2.400 53 I HA -0.145 4.025 4.170 0.000 0.000 0.248 53 I C 1.806 177.915 176.117 -0.014 0.000 1.109 53 I CA 0.528 61.822 61.300 -0.009 0.000 1.425 53 I CB -0.249 37.746 38.000 -0.009 0.000 1.094 53 I HN 0.050 nan 8.210 nan 0.000 0.425 54 K N 1.064 121.454 120.400 -0.017 0.000 2.504 54 K HA -0.057 4.263 4.320 0.000 0.000 0.195 54 K C 1.860 178.443 176.600 -0.028 0.000 1.036 54 K CA 0.416 56.690 56.287 -0.022 0.000 0.984 54 K CB -0.199 32.288 32.500 -0.022 0.000 0.788 54 K HN 0.032 nan 8.250 nan 0.000 0.488 55 K N 0.738 121.124 120.400 -0.023 0.000 2.211 55 K HA -0.010 4.310 4.320 0.000 0.000 0.203 55 K C 1.550 178.128 176.600 -0.038 0.000 1.050 55 K CA 1.165 57.436 56.287 -0.027 0.000 0.945 55 K CB -0.024 32.468 32.500 -0.015 0.000 0.732 55 K HN 0.128 nan 8.250 nan 0.000 0.451 56 A N 0.503 123.303 122.820 -0.032 0.000 2.121 56 A HA -0.026 4.294 4.320 0.000 0.000 0.218 56 A C 2.231 179.771 177.584 -0.072 0.000 1.154 56 A CA 1.553 53.566 52.037 -0.040 0.000 0.679 56 A CB -0.703 18.284 19.000 -0.021 0.000 0.795 56 A HN 0.469 nan 8.150 nan 0.000 0.458 57 G N -1.212 107.547 108.800 -0.067 0.000 2.433 57 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 57 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 57 G C 1.590 176.420 174.900 -0.117 0.000 1.186 57 G CA 1.576 46.629 45.100 -0.078 0.000 0.779 57 G HN 0.465 nan 8.290 nan 0.000 0.543 58 T N -0.751 113.733 114.554 -0.118 0.000 3.148 58 T HA 0.151 4.501 4.350 0.000 0.000 0.253 58 T C 1.654 176.207 174.700 -0.244 0.000 1.134 58 T CA 1.335 63.344 62.100 -0.151 0.000 1.051 58 T CB 0.058 68.865 68.868 -0.102 0.000 0.959 58 T HN 0.531 nan 8.240 nan 0.000 0.525 59 E N -0.278 119.771 120.200 -0.252 0.000 2.225 59 E HA 0.175 4.525 4.350 0.000 0.000 0.202 59 E C 1.936 178.173 176.600 -0.605 0.000 0.987 59 E CA -0.112 56.077 56.400 -0.353 0.000 1.010 59 E CB -0.153 29.491 29.700 -0.094 0.000 1.464 59 E HN 0.339 nan 8.360 nan 0.000 0.508 60 L N 1.282 122.379 121.223 -0.210 0.000 2.017 60 L HA -0.151 4.189 4.340 0.000 0.000 0.208 60 L C 2.646 179.446 176.870 -0.118 0.000 1.073 60 L CA 0.893 55.700 54.840 -0.054 0.000 0.745 60 L CB -0.504 41.571 42.059 0.026 0.000 0.894 60 L HN 0.166 nan 8.230 nan 0.000 0.432 61 V N 0.324 120.156 119.914 -0.137 0.000 2.380 61 V HA -0.290 3.830 4.120 0.000 0.000 0.251 61 V C 2.142 178.170 176.094 -0.111 0.000 1.063 61 V CA 1.962 64.204 62.300 -0.097 0.000 1.055 61 V CB -0.833 30.940 31.823 -0.084 0.000 0.657 61 V HN 0.502 nan 8.190 nan 0.000 0.455 62 N N -0.118 118.428 118.700 -0.257 0.000 2.309 62 N HA -0.060 4.680 4.740 0.000 0.000 0.182 62 N C 1.546 177.014 175.510 -0.070 0.000 1.018 62 N CA 1.295 54.201 53.050 -0.240 0.000 0.876 62 N CB -0.413 37.834 38.487 -0.401 0.000 0.972 62 N HN 0.592 nan 8.380 nan 0.000 0.434 63 F N -0.314 119.697 119.950 0.102 0.000 2.615 63 F HA 0.077 4.604 4.527 0.000 0.000 0.297 63 F C 1.523 177.514 175.800 0.318 0.000 1.124 63 F CA -0.341 57.810 58.000 0.252 0.000 1.451 63 F CB 0.120 39.272 39.000 0.254 0.000 1.103 63 F HN -0.048 nan 8.300 nan 0.000 0.569 64 L N -0.426 120.951 121.223 0.257 0.000 2.093 64 L HA -0.182 4.158 4.340 0.000 0.000 0.208 64 L C 2.584 179.607 176.870 0.255 0.000 1.085 64 L CA 1.442 56.357 54.840 0.126 0.000 0.755 64 L CB -1.089 40.983 42.059 0.020 0.000 0.904 64 L HN 0.028 nan 8.230 nan 0.000 0.435 65 S N -1.855 114.000 115.700 0.259 0.000 2.447 65 S HA -0.202 4.268 4.470 0.000 0.000 0.233 65 S C 2.083 176.924 174.600 0.402 0.000 1.006 65 S CA 0.588 58.941 58.200 0.254 0.000 0.957 65 S CB -0.326 62.979 63.200 0.175 0.000 0.773 65 S HN 0.534 nan 8.310 nan 0.000 0.507 66 Y N -0.040 120.416 120.300 0.260 0.000 2.293 66 Y HA -0.113 4.437 4.550 -0.000 0.000 0.291 66 Y C 1.459 177.485 175.900 0.210 0.000 1.137 66 Y CA 1.153 59.395 58.100 0.236 0.000 1.202 66 Y CB -0.088 38.552 38.460 0.301 0.000 0.990 66 Y HN 0.324 nan 8.280 nan 0.000 0.537 67 F N -1.142 118.896 119.950 0.147 0.000 2.325 67 F HA -0.155 4.372 4.527 0.000 0.000 0.299 67 F C 2.114 177.905 175.800 -0.015 0.000 1.090 67 F CA 0.633 58.621 58.000 -0.019 0.000 1.392 67 F CB -0.878 38.137 39.000 0.025 0.000 1.053 67 F HN -0.138 nan 8.300 nan 0.000 0.521 68 V N -0.077 119.973 119.914 0.226 0.000 2.343 68 V HA -0.263 3.857 4.120 0.000 0.000 0.247 68 V C 2.014 178.150 176.094 0.069 0.000 1.051 68 V CA 1.931 64.310 62.300 0.131 0.000 1.036 68 V CB -0.607 31.294 31.823 0.130 0.000 0.654 68 V HN 0.317 nan 8.190 nan 0.000 0.451 69 E N -0.485 119.755 120.200 0.067 0.000 2.011 69 E HA -0.044 4.306 4.350 0.000 0.000 0.191 69 E C 1.407 177.951 176.600 -0.094 0.000 0.979 69 E CA 0.959 57.368 56.400 0.015 0.000 0.822 69 E CB -0.091 29.657 29.700 0.079 0.000 0.782 69 E HN 0.202 nan 8.360 nan 0.000 0.459 70 L N -0.150 120.924 121.223 -0.250 0.000 4.137 70 L HA -0.227 4.113 4.340 0.000 0.000 0.421 70 L C 0.126 176.837 176.870 -0.265 0.000 1.162 70 L CA 1.179 55.787 54.840 -0.386 0.000 0.978 70 L CB -1.728 40.137 42.059 -0.323 0.000 1.957 70 L HN 0.439 nan 8.230 nan 0.000 0.978 71 G N -1.366 107.327 108.800 -0.179 0.000 3.273 71 G HA2 -0.208 3.752 3.960 0.000 0.000 0.325 71 G HA3 -0.208 3.752 3.960 0.000 0.000 0.325 71 G C 0.560 175.413 174.900 -0.079 0.000 0.960 71 G CA 0.207 45.240 45.100 -0.113 0.000 0.808 71 G HN 0.468 nan 8.290 nan 0.000 0.387 72 T N 1.708 116.235 114.554 -0.045 0.000 2.684 72 T HA 0.084 4.434 4.350 0.000 0.000 0.253 72 T C 1.166 175.849 174.700 -0.028 0.000 1.057 72 T CA 2.076 64.158 62.100 -0.031 0.000 1.162 72 T CB -0.067 68.793 68.868 -0.013 0.000 0.868 72 T HN 0.994 nan 8.240 nan 0.000 0.409 73 Q N 1.771 121.559 119.800 -0.020 0.000 2.394 73 Q HA 0.403 4.743 4.340 0.000 0.000 0.261 73 Q C -2.938 173.053 176.000 -0.016 0.000 1.023 73 Q CA -1.925 53.868 55.803 -0.017 0.000 0.720 73 Q CB 0.572 29.303 28.738 -0.011 0.000 1.241 73 Q HN 0.160 nan 8.270 nan 0.000 0.483 74 P HA 0.418 nan 4.420 nan 0.000 0.252 74 P C -1.126 176.166 177.300 -0.013 0.000 1.727 74 P CA 0.039 63.127 63.100 -0.019 0.000 1.134 74 P CB 0.098 31.782 31.700 -0.027 0.000 1.876 75 A N 2.189 125.004 122.820 -0.008 0.000 2.422 75 A HA 0.810 5.130 4.320 0.000 0.000 0.302 75 A C -0.471 177.112 177.584 -0.003 0.000 1.041 75 A CA -0.380 51.654 52.037 -0.006 0.000 0.708 75 A CB 1.847 20.843 19.000 -0.005 0.000 1.257 75 A HN 0.329 nan 8.150 nan 0.000 0.414 76 T N 1.239 115.792 114.554 -0.002 0.000 2.821 76 T HA 0.592 4.942 4.350 0.000 0.000 0.306 76 T C -0.661 174.039 174.700 -0.000 0.000 1.313 76 T CA -0.003 62.097 62.100 -0.000 0.000 1.012 76 T CB 1.448 70.316 68.868 0.001 0.000 1.298 76 T HN 1.737 nan 8.240 nan 0.000 0.502 77 Q N 0.000 119.800 119.800 0.001 0.000 2.315 77 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 77 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 77 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 77 Q HN 0.000 nan 8.270 nan 0.000 0.481