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 1r6q_1_D DATA FIRST_RESID 6 DATA SEQUENCE DWLDFDQXXX XXXXXALKPP SMYKVILVND DYTPMEFVID VLQKFFSYDV DATA SEQUENCE ERATQLMLAV HYQGKAICGV FTAEVAETKV AMVNKYAREN EHPLLCTLEK DATA SEQUENCE A 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.197 176.300 -0.171 0.000 2.045 6 D CA 0.000 53.856 54.000 -0.239 0.000 0.868 6 D CB 0.000 40.673 40.800 -0.211 0.000 0.688 7 W N 3.007 124.251 121.300 -0.093 0.000 3.003 7 W HA 0.095 4.755 4.660 -0.000 0.000 0.257 7 W C 0.658 177.050 176.519 -0.211 0.000 1.308 7 W CA -0.202 57.077 57.345 -0.110 0.000 1.529 7 W CB -0.225 29.192 29.460 -0.071 0.000 1.115 7 W HN 0.286 nan 8.180 nan 0.000 0.659 8 L N 2.099 123.102 121.223 -0.367 0.000 2.291 8 L HA 0.083 4.423 4.340 -0.001 0.000 0.214 8 L C 0.101 176.634 176.870 -0.562 0.000 1.120 8 L CA 1.383 55.957 54.840 -0.443 0.000 0.799 8 L CB -1.035 40.656 42.059 -0.613 0.000 0.925 8 L HN -0.274 nan 8.230 nan 0.000 0.446 9 D N -1.067 119.123 120.400 -0.350 0.000 2.344 9 D HA -0.000 4.639 4.640 -0.001 0.000 0.253 9 D C 1.058 177.262 176.300 -0.161 0.000 1.255 9 D CA 0.370 54.230 54.000 -0.234 0.000 0.894 9 D CB 0.181 40.909 40.800 -0.121 0.000 1.067 9 D HN 0.156 nan 8.370 nan 0.000 0.492 10 F N 1.116 121.090 119.950 0.041 0.000 2.074 10 F HA -0.086 4.440 4.527 -0.001 0.000 0.290 10 F C 2.016 177.832 175.800 0.027 0.000 1.118 10 F CA 0.301 58.327 58.000 0.043 0.000 1.199 10 F CB 0.023 39.046 39.000 0.039 0.000 1.012 10 F HN 0.302 nan 8.300 nan 0.000 0.472 11 D N 0.534 121.078 120.400 0.241 0.000 2.400 11 D HA -0.043 4.597 4.640 -0.001 0.000 0.243 11 D C 0.513 176.860 176.300 0.079 0.000 1.184 11 D CA -0.102 53.975 54.000 0.129 0.000 0.853 11 D CB -1.089 39.774 40.800 0.104 0.000 0.944 11 D HN 0.355 nan 8.370 nan 0.000 0.501 22 L N 1.565 122.793 121.223 0.010 0.000 2.376 22 L HA 0.551 4.890 4.340 -0.001 0.000 0.275 22 L C -0.929 175.949 176.870 0.013 0.000 0.987 22 L CA -0.431 54.416 54.840 0.012 0.000 0.828 22 L CB 2.064 44.129 42.059 0.011 0.000 1.249 22 L HN 0.177 nan 8.230 nan 0.000 0.409 23 K N 3.275 123.685 120.400 0.017 0.000 2.371 23 K HA 0.623 4.942 4.320 -0.001 0.000 0.251 23 K C -2.469 174.146 176.600 0.025 0.000 0.934 23 K CA -1.797 54.501 56.287 0.018 0.000 0.798 23 K CB 2.059 34.569 32.500 0.017 0.000 1.204 23 K HN 0.273 nan 8.250 nan 0.000 0.427 24 P HA 0.155 nan 4.420 nan 0.000 0.271 24 P C -2.386 174.942 177.300 0.046 0.000 1.218 24 P CA -0.944 62.176 63.100 0.033 0.000 0.780 24 P CB -0.294 31.424 31.700 0.029 0.000 0.901 25 P HA 0.027 nan 4.420 nan 0.000 0.267 25 P C -0.277 177.086 177.300 0.106 0.000 1.200 25 P CA -0.082 63.074 63.100 0.094 0.000 0.772 25 P CB 0.432 32.190 31.700 0.097 0.000 0.855 26 S N 2.318 118.098 115.700 0.133 0.000 2.672 26 S HA 0.504 4.974 4.470 -0.001 0.000 0.276 26 S C 0.563 175.257 174.600 0.157 0.000 1.207 26 S CA -0.895 57.352 58.200 0.079 0.000 1.002 26 S CB 0.544 63.725 63.200 -0.032 0.000 0.998 26 S HN 0.282 nan 8.310 nan 0.000 0.542 27 M N 1.423 121.069 119.600 0.077 0.000 2.228 27 M HA 0.366 4.846 4.480 -0.001 0.000 0.326 27 M C -1.224 175.134 176.300 0.097 0.000 1.122 27 M CA 0.087 55.470 55.300 0.139 0.000 1.161 27 M CB -0.187 32.449 32.600 0.060 0.000 1.437 27 M HN 0.783 nan 8.290 nan 0.000 0.465 28 Y N 0.185 120.537 120.300 0.087 0.000 2.442 28 Y HA 0.364 4.913 4.550 -0.001 0.000 0.344 28 Y C -0.118 175.852 175.900 0.118 0.000 0.976 28 Y CA -0.843 57.315 58.100 0.096 0.000 1.040 28 Y CB 1.650 40.178 38.460 0.113 0.000 1.228 28 Y HN 0.497 nan 8.280 nan 0.000 0.451 29 K N 2.113 122.629 120.400 0.194 0.000 2.218 29 K HA 0.538 4.858 4.320 -0.001 0.000 0.276 29 K C -1.043 175.697 176.600 0.234 0.000 1.022 29 K CA -0.651 55.730 56.287 0.156 0.000 0.946 29 K CB 1.179 33.721 32.500 0.070 0.000 1.000 29 K HN 0.282 nan 8.250 nan 0.000 0.468 30 V N 5.040 125.113 119.914 0.265 0.000 2.398 30 V HA 0.359 4.478 4.120 -0.001 0.000 0.286 30 V C -0.094 176.073 176.094 0.121 0.000 1.026 30 V CA -0.660 61.802 62.300 0.270 0.000 0.868 30 V CB 0.854 32.958 31.823 0.468 0.000 0.982 30 V HN 0.602 nan 8.190 nan 0.000 0.443 31 I N 5.184 125.811 120.570 0.095 0.000 2.530 31 I HA 0.443 4.612 4.170 -0.001 0.000 0.297 31 I C -0.918 175.219 176.117 0.033 0.000 1.011 31 I CA -0.855 60.467 61.300 0.037 0.000 1.107 31 I CB 2.073 40.102 38.000 0.049 0.000 1.285 31 I HN 0.337 nan 8.210 nan 0.000 0.436 32 L N 6.596 127.818 121.223 -0.001 0.000 2.296 32 L HA 0.525 4.864 4.340 -0.001 0.000 0.286 32 L C -0.405 176.487 176.870 0.036 0.000 1.023 32 L CA -0.404 54.453 54.840 0.028 0.000 0.812 32 L CB 1.642 43.704 42.059 0.005 0.000 1.223 32 L HN 0.234 nan 8.230 nan 0.000 0.421 33 V N 4.106 124.053 119.914 0.055 0.000 2.532 33 V HA 0.406 4.526 4.120 -0.001 0.000 0.295 33 V C 0.200 176.327 176.094 0.054 0.000 1.041 33 V CA -0.942 61.387 62.300 0.049 0.000 0.926 33 V CB 1.787 33.641 31.823 0.052 0.000 0.992 33 V HN 0.819 nan 8.190 nan 0.000 0.457 34 N N 2.555 121.278 118.700 0.038 0.000 2.503 34 N HA 0.389 5.128 4.740 -0.001 0.000 0.267 34 N C -0.834 174.703 175.510 0.046 0.000 1.214 34 N CA -0.088 52.984 53.050 0.036 0.000 0.959 34 N CB 0.867 39.354 38.487 -0.001 0.000 1.142 34 N HN 0.984 nan 8.380 nan 0.000 0.455 35 D N -1.012 119.424 120.400 0.059 0.000 2.599 35 D HA 0.293 4.933 4.640 -0.001 0.000 0.252 35 D C -0.859 175.473 176.300 0.053 0.000 1.232 35 D CA -0.630 53.416 54.000 0.076 0.000 0.819 35 D CB 0.703 41.578 40.800 0.125 0.000 1.401 35 D HN 0.245 nan 8.370 nan 0.000 0.429 36 D N -0.677 119.737 120.400 0.023 0.000 2.339 36 D HA 0.053 4.692 4.640 -0.001 0.000 0.217 36 D C 0.320 176.482 176.300 -0.230 0.000 1.050 36 D CA 0.534 54.461 54.000 -0.121 0.000 0.856 36 D CB 0.188 40.849 40.800 -0.231 0.000 0.922 36 D HN 0.392 nan 8.370 nan 0.000 0.518 37 Y N 0.635 120.945 120.300 0.017 0.000 2.500 37 Y HA 0.082 4.632 4.550 -0.001 0.000 0.284 37 Y C 1.213 177.108 175.900 -0.008 0.000 1.118 37 Y CA 0.286 58.394 58.100 0.013 0.000 1.241 37 Y CB -0.086 38.388 38.460 0.024 0.000 1.171 37 Y HN -0.277 nan 8.280 nan 0.000 0.540 38 T N 4.677 119.309 114.554 0.130 0.000 2.831 38 T HA 0.073 4.422 4.350 -0.001 0.000 0.291 38 T C -2.382 172.282 174.700 -0.059 0.000 0.981 38 T CA -0.865 61.218 62.100 -0.027 0.000 1.174 38 T CB 0.341 69.239 68.868 0.050 0.000 0.929 38 T HN -0.072 nan 8.240 nan 0.000 0.532 39 P HA 0.107 nan 4.420 nan 0.000 0.269 39 P C 1.114 178.412 177.300 -0.004 0.000 1.209 39 P CA -0.393 62.668 63.100 -0.065 0.000 0.776 39 P CB 0.472 32.128 31.700 -0.074 0.000 0.876 40 M N 2.003 121.599 119.600 -0.006 0.000 2.106 40 M HA -0.263 4.216 4.480 -0.001 0.000 0.259 40 M C 1.772 178.092 176.300 0.034 0.000 1.068 40 M CA 1.973 57.271 55.300 -0.004 0.000 1.100 40 M CB -0.288 32.288 32.600 -0.040 0.000 1.351 40 M HN 0.438 nan 8.290 nan 0.000 0.404 41 E N -0.659 119.572 120.200 0.051 0.000 2.153 41 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 41 E C 1.728 178.403 176.600 0.125 0.000 0.988 41 E CA 1.385 57.832 56.400 0.078 0.000 0.811 41 E CB -0.221 29.530 29.700 0.086 0.000 0.746 41 E HN 0.626 nan 8.360 nan 0.000 0.466 42 F N 0.279 120.224 119.950 -0.008 0.000 2.206 42 F HA -0.143 4.384 4.527 -0.001 0.000 0.298 42 F C 1.956 177.815 175.800 0.099 0.000 1.090 42 F CA 0.876 58.895 58.000 0.032 0.000 1.323 42 F CB -0.079 38.839 39.000 -0.138 0.000 1.028 42 F HN -0.124 nan 8.300 nan 0.000 0.492 43 V N 0.651 120.629 119.914 0.107 0.000 2.343 43 V HA -0.316 3.803 4.120 -0.001 0.000 0.247 43 V C 2.393 178.504 176.094 0.028 0.000 1.051 43 V CA 2.122 64.462 62.300 0.067 0.000 1.036 43 V CB -0.681 31.187 31.823 0.075 0.000 0.654 43 V HN 0.322 nan 8.190 nan 0.000 0.451 44 I N 0.500 121.085 120.570 0.025 0.000 2.226 44 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 44 I C 2.402 178.535 176.117 0.027 0.000 1.100 44 I CA 1.925 63.243 61.300 0.030 0.000 1.374 44 I CB -0.444 37.571 38.000 0.025 0.000 1.057 44 I HN 0.382 nan 8.210 nan 0.000 0.413 45 D N 0.858 121.246 120.400 -0.019 0.000 2.104 45 D HA -0.162 4.477 4.640 -0.001 0.000 0.194 45 D C 2.181 178.447 176.300 -0.057 0.000 0.994 45 D CA 1.395 55.367 54.000 -0.046 0.000 0.830 45 D CB -0.049 40.714 40.800 -0.063 0.000 0.959 45 D HN 0.076 nan 8.370 nan 0.000 0.452 46 V N 0.379 120.249 119.914 -0.073 0.000 2.343 46 V HA -0.213 3.907 4.120 -0.001 0.000 0.247 46 V C 2.706 178.997 176.094 0.329 0.000 1.051 46 V CA 1.340 63.730 62.300 0.149 0.000 1.036 46 V CB -0.464 31.435 31.823 0.127 0.000 0.654 46 V HN 0.301 nan 8.190 nan 0.000 0.451 47 L N -0.714 120.678 121.223 0.282 0.000 2.083 47 L HA -0.210 4.130 4.340 -0.001 0.000 0.209 47 L C 2.674 179.784 176.870 0.401 0.000 1.083 47 L CA 1.557 56.657 54.840 0.433 0.000 0.752 47 L CB -0.494 41.715 42.059 0.250 0.000 0.899 47 L HN 0.385 nan 8.230 nan 0.000 0.433 48 Q N -0.338 119.574 119.800 0.187 0.000 2.096 48 Q HA -0.207 4.133 4.340 -0.001 0.000 0.197 48 Q C 2.164 178.135 176.000 -0.048 0.000 0.964 48 Q CA 1.127 56.986 55.803 0.093 0.000 0.838 48 Q CB 0.001 28.760 28.738 0.035 0.000 0.906 48 Q HN 0.395 nan 8.270 nan 0.000 0.444 49 K N -0.008 120.284 120.400 -0.180 0.000 2.116 49 K HA -0.061 4.259 4.320 -0.001 0.000 0.203 49 K C 1.079 177.233 176.600 -0.744 0.000 1.052 49 K CA 0.932 56.908 56.287 -0.518 0.000 0.952 49 K CB 0.219 32.246 32.500 -0.788 0.000 0.729 49 K HN 0.050 nan 8.250 nan 0.000 0.446 50 F N -1.352 118.436 119.950 -0.270 0.000 2.704 50 F HA 0.228 4.755 4.527 -0.001 0.000 0.304 50 F C 0.546 175.843 175.800 -0.838 0.000 1.094 50 F CA -0.171 57.490 58.000 -0.565 0.000 1.275 50 F CB 0.688 39.271 39.000 -0.694 0.000 1.073 50 F HN -0.085 nan 8.300 nan 0.000 0.586 51 F N -1.462 118.539 119.950 0.085 0.000 2.856 51 F HA 0.212 4.739 4.527 -0.001 0.000 0.338 51 F C 1.180 176.841 175.800 -0.231 0.000 1.100 51 F CA -0.341 57.662 58.000 0.005 0.000 1.150 51 F CB -0.088 39.006 39.000 0.157 0.000 1.101 51 F HN -0.223 nan 8.300 nan 0.000 0.548 52 S N -0.271 115.408 115.700 -0.035 0.000 3.476 52 S HA -0.260 4.209 4.470 -0.001 0.000 0.309 52 S C -0.172 174.383 174.600 -0.075 0.000 1.222 52 S CA 0.357 58.508 58.200 -0.082 0.000 0.922 52 S CB -2.388 60.753 63.200 -0.099 0.000 1.023 52 S HN 0.363 nan 8.310 nan 0.000 0.591 53 Y N 2.775 123.138 120.300 0.105 0.000 2.326 53 Y HA 0.382 4.931 4.550 -0.001 0.000 0.333 53 Y C 1.078 177.004 175.900 0.042 0.000 1.240 53 Y CA -0.638 57.508 58.100 0.076 0.000 1.365 53 Y CB 0.486 38.997 38.460 0.084 0.000 1.289 53 Y HN 0.344 nan 8.280 nan 0.000 0.548 54 D N -0.777 119.750 120.400 0.211 0.000 2.433 54 D HA 0.061 4.701 4.640 -0.001 0.000 0.255 54 D C 0.951 177.312 176.300 0.103 0.000 1.226 54 D CA -0.449 53.620 54.000 0.116 0.000 1.015 54 D CB 0.288 41.136 40.800 0.080 0.000 1.091 54 D HN 0.261 nan 8.370 nan 0.000 0.527 55 V N 0.285 120.236 119.914 0.062 0.000 2.332 55 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 55 V C 2.259 178.373 176.094 0.032 0.000 1.055 55 V CA 2.185 64.512 62.300 0.044 0.000 1.038 55 V CB -0.995 30.846 31.823 0.030 0.000 0.651 55 V HN 0.486 nan 8.190 nan 0.000 0.450 56 E N 0.141 120.360 120.200 0.032 0.000 2.031 56 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 56 E C 2.455 179.056 176.600 0.001 0.000 0.994 56 E CA 1.322 57.733 56.400 0.018 0.000 0.800 56 E CB -0.314 29.399 29.700 0.022 0.000 0.752 56 E HN 0.440 nan 8.360 nan 0.000 0.447 57 R N -0.178 120.329 120.500 0.011 0.000 2.115 57 R HA 0.043 4.382 4.340 -0.001 0.000 0.226 57 R C 2.222 178.424 176.300 -0.163 0.000 1.100 57 R CA 0.916 56.980 56.100 -0.060 0.000 0.980 57 R CB -0.217 30.084 30.300 0.002 0.000 0.875 57 R HN 0.166 nan 8.270 nan 0.000 0.445 58 A N 0.341 123.122 122.820 -0.064 0.000 1.902 58 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 58 A C 2.126 179.671 177.584 -0.065 0.000 1.181 58 A CA 1.906 53.903 52.037 -0.066 0.000 0.623 58 A CB -0.739 18.294 19.000 0.055 0.000 0.818 58 A HN 0.249 nan 8.150 nan 0.000 0.443 59 T N 0.149 114.684 114.554 -0.033 0.000 2.746 59 T HA -0.184 4.165 4.350 -0.001 0.000 0.267 59 T C 2.057 176.737 174.700 -0.032 0.000 1.039 59 T CA 1.745 63.830 62.100 -0.024 0.000 1.142 59 T CB -0.297 68.565 68.868 -0.010 0.000 0.866 59 T HN 0.625 nan 8.240 nan 0.000 0.444 60 Q N 0.031 119.804 119.800 -0.045 0.000 2.084 60 Q HA -0.036 4.303 4.340 -0.001 0.000 0.202 60 Q C 2.199 178.166 176.000 -0.056 0.000 0.978 60 Q CA 0.896 56.676 55.803 -0.038 0.000 0.844 60 Q CB -0.222 28.487 28.738 -0.048 0.000 0.898 60 Q HN 0.278 nan 8.270 nan 0.000 0.426 61 L N 0.462 121.608 121.223 -0.128 0.000 2.093 61 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 61 L C 2.139 178.965 176.870 -0.073 0.000 1.085 61 L CA 1.482 56.230 54.840 -0.152 0.000 0.755 61 L CB -0.931 40.940 42.059 -0.313 0.000 0.904 61 L HN 0.408 nan 8.230 nan 0.000 0.435 62 M N -1.203 118.366 119.600 -0.052 0.000 2.117 62 M HA -0.198 4.281 4.480 -0.001 0.000 0.262 62 M C 2.202 178.507 176.300 0.009 0.000 1.065 62 M CA 1.749 57.039 55.300 -0.017 0.000 1.114 62 M CB -0.473 32.116 32.600 -0.019 0.000 1.361 62 M HN 0.215 nan 8.290 nan 0.000 0.408 63 L N 0.185 121.420 121.223 0.021 0.000 2.056 63 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 63 L C 2.711 179.694 176.870 0.188 0.000 1.078 63 L CA 1.137 56.031 54.840 0.089 0.000 0.749 63 L CB -0.920 41.222 42.059 0.139 0.000 0.901 63 L HN 0.359 nan 8.230 nan 0.000 0.433 64 A N -0.388 122.505 122.820 0.121 0.000 1.902 64 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 64 A C 2.313 179.951 177.584 0.089 0.000 1.181 64 A CA 1.703 53.808 52.037 0.113 0.000 0.623 64 A CB -0.774 18.245 19.000 0.032 0.000 0.818 64 A HN 0.200 nan 8.150 nan 0.000 0.443 65 V N -0.404 119.540 119.914 0.051 0.000 2.295 65 V HA -0.303 3.816 4.120 -0.001 0.000 0.246 65 V C 2.494 178.610 176.094 0.037 0.000 1.049 65 V CA 2.560 64.881 62.300 0.036 0.000 1.024 65 V CB -1.019 30.821 31.823 0.029 0.000 0.648 65 V HN 0.879 nan 8.190 nan 0.000 0.447 66 H N -1.173 117.850 119.070 -0.078 0.000 2.387 66 H HA -0.196 4.359 4.556 -0.001 0.000 0.299 66 H C 2.002 177.204 175.328 -0.210 0.000 1.090 66 H CA 2.245 58.181 56.048 -0.185 0.000 1.332 66 H CB -0.124 29.446 29.762 -0.320 0.000 1.386 66 H HN 0.492 nan 8.280 nan 0.000 0.516 67 Y N -0.452 119.823 120.300 -0.042 0.000 2.389 67 Y HA 0.033 4.583 4.550 -0.001 0.000 0.292 67 Y C 2.222 178.075 175.900 -0.077 0.000 1.117 67 Y CA 0.611 58.657 58.100 -0.091 0.000 1.195 67 Y CB 0.283 38.751 38.460 0.013 0.000 1.076 67 Y HN 0.261 nan 8.280 nan 0.000 0.548 68 Q N -1.055 118.813 119.800 0.113 0.000 2.402 68 Q HA 0.226 4.566 4.340 -0.001 0.000 0.206 68 Q C 1.809 177.818 176.000 0.016 0.000 0.919 68 Q CA 0.900 56.736 55.803 0.054 0.000 0.923 68 Q CB 0.526 29.292 28.738 0.047 0.000 1.048 68 Q HN 0.619 nan 8.270 nan 0.000 0.515 69 G N 1.785 110.582 108.800 -0.004 0.000 2.234 69 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.235 69 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.235 69 G C 0.198 175.101 174.900 0.004 0.000 0.997 69 G CA 0.515 45.607 45.100 -0.013 0.000 0.623 69 G HN 0.400 nan 8.290 nan 0.000 0.514 70 K N -1.593 118.814 120.400 0.011 0.000 2.711 70 K HA 0.771 5.090 4.320 -0.001 0.000 0.294 70 K C -1.098 175.506 176.600 0.006 0.000 1.037 70 K CA -0.468 55.827 56.287 0.013 0.000 0.858 70 K CB 0.999 33.509 32.500 0.017 0.000 1.521 70 K HN 1.713 nan 8.250 nan 0.000 0.386 71 A N 1.324 124.140 122.820 -0.006 0.000 2.566 71 A HA 0.557 4.876 4.320 -0.001 0.000 0.297 71 A C -1.186 176.374 177.584 -0.039 0.000 1.059 71 A CA -0.954 51.068 52.037 -0.024 0.000 0.691 71 A CB 0.945 19.922 19.000 -0.039 0.000 1.282 71 A HN 0.640 nan 8.150 nan 0.000 0.401 72 I N 1.685 122.234 120.570 -0.035 0.000 2.533 72 I HA 0.057 4.227 4.170 -0.001 0.000 0.284 72 I C 0.771 176.847 176.117 -0.067 0.000 1.109 72 I CA -0.234 61.047 61.300 -0.032 0.000 1.412 72 I CB 0.932 38.923 38.000 -0.014 0.000 1.396 72 I HN 0.741 nan 8.210 nan 0.000 0.543 73 C N 4.531 123.759 119.300 -0.120 0.000 2.674 73 C HA 0.423 4.882 4.460 -0.001 0.000 0.276 73 C C 1.094 176.079 174.990 -0.008 0.000 1.300 73 C CA 0.183 59.057 59.018 -0.241 0.000 1.732 73 C CB -0.802 26.348 27.740 -0.983 0.000 2.076 73 C HN 0.989 nan 8.230 nan 0.000 0.548 74 G N -0.778 108.049 108.800 0.045 0.000 2.328 74 G HA2 0.470 4.429 3.960 -0.001 0.000 0.295 74 G HA3 0.470 4.429 3.960 -0.001 0.000 0.295 74 G C -2.036 172.740 174.900 -0.208 0.000 1.413 74 G CA -0.228 44.830 45.100 -0.070 0.000 0.817 74 G HN -0.082 nan 8.290 nan 0.000 0.546 75 V N 0.502 120.048 119.914 -0.613 0.000 2.531 75 V HA 0.838 4.957 4.120 -0.001 0.000 0.301 75 V C -0.875 174.829 176.094 -0.651 0.000 1.034 75 V CA -0.441 61.634 62.300 -0.375 0.000 0.865 75 V CB 0.887 32.595 31.823 -0.192 0.000 0.995 75 V HN 0.646 nan 8.190 nan 0.000 0.424 76 F N 0.535 120.561 119.950 0.127 0.000 2.726 76 F HA 0.631 5.158 4.527 -0.001 0.000 0.324 76 F C 0.753 176.629 175.800 0.127 0.000 1.140 76 F CA -0.921 57.145 58.000 0.111 0.000 0.964 76 F CB 1.553 40.618 39.000 0.108 0.000 1.399 76 F HN 0.518 nan 8.300 nan 0.000 0.491 77 T N -0.947 113.795 114.554 0.313 0.000 2.802 77 T HA 0.366 4.716 4.350 -0.001 0.000 0.305 77 T C 1.109 175.933 174.700 0.206 0.000 1.053 77 T CA -0.079 62.152 62.100 0.217 0.000 1.058 77 T CB 1.080 70.034 68.868 0.142 0.000 0.988 77 T HN 0.797 nan 8.240 nan 0.000 0.539 78 A N 0.516 123.441 122.820 0.176 0.000 1.892 78 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 78 A C 2.336 179.855 177.584 -0.107 0.000 1.188 78 A CA 2.098 54.100 52.037 -0.058 0.000 0.631 78 A CB -1.180 17.782 19.000 -0.063 0.000 0.822 78 A HN 1.055 nan 8.150 nan 0.000 0.447 79 E N -0.433 119.752 120.200 -0.026 0.000 2.051 79 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 79 E C 1.893 178.471 176.600 -0.037 0.000 0.991 79 E CA 1.530 57.910 56.400 -0.033 0.000 0.799 79 E CB -0.118 29.579 29.700 -0.005 0.000 0.748 79 E HN 0.328 nan 8.360 nan 0.000 0.449 80 V N 1.140 121.050 119.914 -0.006 0.000 2.379 80 V HA -0.204 3.916 4.120 -0.001 0.000 0.245 80 V C 2.450 178.463 176.094 -0.134 0.000 1.044 80 V CA 1.603 63.867 62.300 -0.061 0.000 1.036 80 V CB -0.623 31.194 31.823 -0.011 0.000 0.664 80 V HN 0.437 nan 8.190 nan 0.000 0.453 81 A N -0.340 122.472 122.820 -0.014 0.000 1.883 81 A HA -0.305 4.015 4.320 -0.001 0.000 0.217 81 A C 2.294 179.848 177.584 -0.051 0.000 1.186 81 A CA 2.153 54.205 52.037 0.025 0.000 0.624 81 A CB -0.572 18.544 19.000 0.193 0.000 0.822 81 A HN 0.613 nan 8.150 nan 0.000 0.444 82 E N -0.834 119.309 120.200 -0.094 0.000 2.118 82 E HA -0.176 4.174 4.350 -0.001 0.000 0.195 82 E C 1.943 178.494 176.600 -0.083 0.000 0.992 82 E CA 1.694 58.035 56.400 -0.097 0.000 0.804 82 E CB -0.136 29.493 29.700 -0.117 0.000 0.741 82 E HN 0.594 nan 8.360 nan 0.000 0.458 83 T N 0.917 115.413 114.554 -0.096 0.000 2.737 83 T HA -0.099 4.250 4.350 -0.001 0.000 0.265 83 T C 1.770 176.388 174.700 -0.136 0.000 1.038 83 T CA 1.174 63.215 62.100 -0.098 0.000 1.144 83 T CB -0.083 68.728 68.868 -0.096 0.000 0.866 83 T HN 0.149 nan 8.240 nan 0.000 0.434 84 K N 0.630 120.913 120.400 -0.196 0.000 2.063 84 K HA -0.058 4.261 4.320 -0.001 0.000 0.208 84 K C 2.353 178.844 176.600 -0.181 0.000 1.048 84 K CA 1.009 57.141 56.287 -0.258 0.000 0.928 84 K CB -0.556 31.718 32.500 -0.377 0.000 0.713 84 K HN 0.149 nan 8.250 nan 0.000 0.442 85 V N 1.436 121.306 119.914 -0.074 0.000 2.332 85 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 85 V C 2.386 178.438 176.094 -0.069 0.000 1.055 85 V CA 2.109 64.396 62.300 -0.021 0.000 1.038 85 V CB -0.686 31.147 31.823 0.016 0.000 0.651 85 V HN 0.375 nan 8.190 nan 0.000 0.450 86 A N -0.819 121.954 122.820 -0.078 0.000 1.930 86 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 86 A C 2.223 179.745 177.584 -0.104 0.000 1.175 86 A CA 2.104 54.102 52.037 -0.066 0.000 0.627 86 A CB -0.439 18.533 19.000 -0.046 0.000 0.815 86 A HN 0.505 nan 8.150 nan 0.000 0.443 87 M N -0.843 118.650 119.600 -0.179 0.000 2.099 87 M HA -0.122 4.357 4.480 -0.001 0.000 0.262 87 M C 2.115 178.095 176.300 -0.532 0.000 1.067 87 M CA 1.409 56.552 55.300 -0.262 0.000 1.124 87 M CB -0.457 32.001 32.600 -0.237 0.000 1.353 87 M HN 0.236 nan 8.290 nan 0.000 0.410 88 V N 1.032 120.533 119.914 -0.687 0.000 2.295 88 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 88 V C 2.005 178.023 176.094 -0.128 0.000 1.049 88 V CA 1.824 63.752 62.300 -0.619 0.000 1.024 88 V CB -0.915 30.734 31.823 -0.290 0.000 0.648 88 V HN 0.476 nan 8.190 nan 0.000 0.447 89 N N 0.097 118.759 118.700 -0.062 0.000 2.223 89 N HA -0.176 4.564 4.740 -0.001 0.000 0.185 89 N C 1.833 177.373 175.510 0.049 0.000 1.016 89 N CA 1.391 54.457 53.050 0.026 0.000 0.863 89 N CB -0.296 38.201 38.487 0.016 0.000 0.983 89 N HN 0.532 nan 8.380 nan 0.000 0.429 90 K N -0.303 120.116 120.400 0.033 0.000 2.062 90 K HA -0.130 4.190 4.320 -0.001 0.000 0.205 90 K C 1.998 178.687 176.600 0.149 0.000 1.051 90 K CA 0.697 57.026 56.287 0.069 0.000 0.941 90 K CB -0.160 32.376 32.500 0.060 0.000 0.719 90 K HN 0.077 nan 8.250 nan 0.000 0.440 91 Y N 0.909 121.243 120.300 0.055 0.000 2.181 91 Y HA -0.149 4.400 4.550 -0.001 0.000 0.288 91 Y C 1.960 178.052 175.900 0.320 0.000 1.146 91 Y CA 1.419 59.640 58.100 0.202 0.000 1.164 91 Y CB -0.417 38.203 38.460 0.268 0.000 0.982 91 Y HN 0.160 nan 8.280 nan 0.000 0.515 92 A N 0.427 123.452 122.820 0.342 0.000 1.877 92 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 92 A C 2.374 179.964 177.584 0.010 0.000 1.186 92 A CA 1.810 54.026 52.037 0.298 0.000 0.620 92 A CB -0.818 18.376 19.000 0.322 0.000 0.822 92 A HN 0.521 nan 8.150 nan 0.000 0.443 93 R N -0.075 120.436 120.500 0.019 0.000 2.073 93 R HA -0.167 4.172 4.340 -0.001 0.000 0.234 93 R C 1.960 178.200 176.300 -0.100 0.000 1.134 93 R CA 1.888 57.962 56.100 -0.043 0.000 0.952 93 R CB -0.329 29.965 30.300 -0.010 0.000 0.850 93 R HN 0.649 nan 8.270 nan 0.000 0.433 94 E N -0.247 119.908 120.200 -0.075 0.000 2.204 94 E HA -0.116 4.234 4.350 -0.001 0.000 0.195 94 E C 0.860 177.343 176.600 -0.195 0.000 0.990 94 E CA 0.783 57.125 56.400 -0.097 0.000 0.821 94 E CB 0.061 29.740 29.700 -0.034 0.000 0.750 94 E HN 0.407 nan 8.360 nan 0.000 0.477 95 N N 0.773 119.288 118.700 -0.309 0.000 2.268 95 N HA -0.004 4.736 4.740 -0.001 0.000 0.204 95 N C -0.742 174.291 175.510 -0.795 0.000 1.124 95 N CA 0.233 52.987 53.050 -0.494 0.000 0.838 95 N CB 0.635 38.797 38.487 -0.542 0.000 0.994 95 N HN 0.142 nan 8.380 nan 0.000 0.489 96 E N 0.453 120.338 120.200 -0.525 0.000 2.476 96 E HA -0.196 4.153 4.350 -0.001 0.000 0.251 96 E C -0.769 175.487 176.600 -0.573 0.000 1.130 96 E CA 0.726 56.841 56.400 -0.474 0.000 0.736 96 E CB -1.279 28.197 29.700 -0.375 0.000 1.298 96 E HN 0.453 nan 8.360 nan 0.000 0.400 97 H N -0.714 118.186 119.070 -0.283 0.000 2.524 97 H HA 0.200 4.756 4.556 -0.001 0.000 0.353 97 H C -1.740 173.528 175.328 -0.099 0.000 1.136 97 H CA -2.352 53.552 56.048 -0.240 0.000 1.193 97 H CB 1.381 30.869 29.762 -0.457 0.000 1.558 97 H HN -0.067 nan 8.280 nan 0.000 0.515 98 P HA -0.008 nan 4.420 nan 0.000 0.255 98 P C 0.312 177.683 177.300 0.118 0.000 1.357 98 P CA -0.310 62.833 63.100 0.072 0.000 0.839 98 P CB 0.074 31.806 31.700 0.053 0.000 1.356 99 L N 1.320 122.649 121.223 0.176 0.000 2.615 99 L HA 0.051 4.390 4.340 -0.001 0.000 0.271 99 L C -0.206 176.761 176.870 0.162 0.000 1.183 99 L CA 0.138 55.101 54.840 0.205 0.000 0.933 99 L CB -0.594 41.670 42.059 0.342 0.000 1.199 99 L HN -0.088 nan 8.230 nan 0.000 0.487 100 L N 6.718 128.015 121.223 0.124 0.000 2.307 100 L HA 0.462 4.802 4.340 -0.001 0.000 0.284 100 L C -0.725 176.203 176.870 0.096 0.000 1.023 100 L CA 0.035 54.933 54.840 0.096 0.000 0.810 100 L CB 1.379 43.482 42.059 0.074 0.000 1.231 100 L HN 0.821 nan 8.230 nan 0.000 0.423 101 C N 4.354 123.709 119.300 0.090 0.000 2.351 101 C HA 0.928 5.387 4.460 -0.001 0.000 0.326 101 C C 0.354 175.393 174.990 0.082 0.000 1.272 101 C CA 0.293 59.369 59.018 0.098 0.000 1.650 101 C CB 0.385 28.192 27.740 0.110 0.000 2.257 101 C HN 1.024 nan 8.230 nan 0.000 0.505 102 T N 3.437 118.045 114.554 0.089 0.000 2.831 102 T HA 0.854 5.203 4.350 -0.001 0.000 0.287 102 T C -0.937 173.832 174.700 0.116 0.000 1.070 102 T CA -0.725 61.427 62.100 0.087 0.000 1.010 102 T CB 1.440 70.354 68.868 0.077 0.000 1.264 102 T HN 0.907 nan 8.240 nan 0.000 0.532 103 L N -2.220 119.083 121.223 0.132 0.000 2.376 103 L HA 0.951 5.290 4.340 -0.001 0.000 0.258 103 L C -0.745 176.271 176.870 0.244 0.000 1.013 103 L CA -1.120 53.842 54.840 0.204 0.000 0.822 103 L CB 1.283 43.469 42.059 0.211 0.000 1.388 103 L HN 0.918 nan 8.230 nan 0.000 0.413 104 E N 0.081 120.449 120.200 0.281 0.000 2.343 104 E HA 0.356 4.705 4.350 -0.001 0.000 0.278 104 E C -1.396 175.170 176.600 -0.057 0.000 0.910 104 E CA -1.035 55.457 56.400 0.152 0.000 0.757 104 E CB 2.577 32.315 29.700 0.062 0.000 1.218 104 E HN 0.557 nan 8.360 nan 0.000 0.435 105 K N 1.296 121.471 120.400 -0.375 0.000 2.511 105 K HA 0.129 4.449 4.320 -0.001 0.000 0.280 105 K C 0.058 176.456 176.600 -0.336 0.000 1.008 105 K CA 0.075 55.918 56.287 -0.741 0.000 1.050 105 K CB 0.597 32.798 32.500 -0.499 0.000 0.889 105 K HN 0.498 nan 8.250 nan 0.000 0.484 106 A N 0.000 122.645 122.820 -0.292 0.000 2.254 106 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 106 A CA 0.000 51.959 52.037 -0.130 0.000 0.836 106 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486