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 1pyu_1_D DATA FIRST_RESID 25 DATA SEQUENCE CCAIDQDFLD AAGILENEAI DIWNVTNGKR FSTYAIAAER GSRIISVNGA DATA SEQUENCE AAHCASVGDI VIIASFVTMP DEEARTWRPN VAYFEGDNEM K 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 25 C HA 0.000 nan 4.460 nan 0.000 0.325 25 C C 0.000 174.863 174.990 -0.212 0.000 1.270 25 C CA 0.000 58.757 59.018 -0.436 0.000 1.963 25 C CB 0.000 27.184 27.740 -0.927 0.000 2.134 26 C N 2.415 121.582 119.300 -0.223 0.000 2.346 26 C HA 0.837 5.297 4.460 0.001 0.000 0.326 26 C C 0.542 175.468 174.990 -0.106 0.000 1.224 26 C CA 0.838 59.791 59.018 -0.107 0.000 1.408 26 C CB -0.374 27.323 27.740 -0.072 0.000 2.089 26 C HN 1.632 nan 8.230 nan 0.000 0.456 27 A N 6.674 129.449 122.820 -0.076 0.000 2.328 27 A HA 0.800 5.121 4.320 0.001 0.000 0.284 27 A C -0.601 176.953 177.584 -0.050 0.000 1.160 27 A CA -0.209 51.792 52.037 -0.060 0.000 0.818 27 A CB 0.219 19.188 19.000 -0.052 0.000 1.087 27 A HN 0.894 nan 8.150 nan 0.000 0.504 28 I N 1.906 122.445 120.570 -0.051 0.000 2.534 28 I HA 0.167 4.338 4.170 0.001 0.000 0.288 28 I C -0.596 175.446 176.117 -0.125 0.000 1.077 28 I CA -0.853 60.421 61.300 -0.044 0.000 1.051 28 I CB 2.013 40.021 38.000 0.013 0.000 1.234 28 I HN 0.668 nan 8.210 nan 0.000 0.425 29 D N 4.823 125.040 120.400 -0.304 0.000 2.772 29 D HA -0.161 4.479 4.640 0.001 0.000 0.227 29 D C 1.047 177.158 176.300 -0.315 0.000 1.114 29 D CA 0.742 54.446 54.000 -0.493 0.000 0.832 29 D CB 1.065 41.151 40.800 -1.191 0.000 1.154 29 D HN 0.559 nan 8.370 nan 0.000 0.514 30 Q N 3.135 122.830 119.800 -0.175 0.000 2.173 30 Q HA -0.213 4.127 4.340 0.001 0.000 0.208 30 Q C 1.012 176.992 176.000 -0.033 0.000 0.989 30 Q CA 2.005 57.764 55.803 -0.074 0.000 0.872 30 Q CB -0.011 28.695 28.738 -0.052 0.000 0.909 30 Q HN 0.537 nan 8.270 nan 0.000 0.420 31 D N -0.928 119.429 120.400 -0.072 0.000 2.149 31 D HA -0.166 4.475 4.640 0.001 0.000 0.198 31 D C 1.454 177.909 176.300 0.257 0.000 0.990 31 D CA 1.034 55.068 54.000 0.056 0.000 0.839 31 D CB -0.205 40.631 40.800 0.060 0.000 0.948 31 D HN 0.300 nan 8.370 nan 0.000 0.460 32 F N 0.675 120.676 119.950 0.085 0.000 2.163 32 F HA 0.025 4.552 4.527 0.000 0.000 0.297 32 F C 2.494 178.337 175.800 0.070 0.000 1.094 32 F CA 0.135 58.217 58.000 0.137 0.000 1.290 32 F CB -1.251 37.836 39.000 0.145 0.000 1.017 32 F HN -0.050 nan 8.300 nan 0.000 0.483 33 L N -0.242 121.110 121.223 0.214 0.000 2.042 33 L HA -0.237 4.104 4.340 0.001 0.000 0.210 33 L C 2.214 179.135 176.870 0.085 0.000 1.076 33 L CA 1.416 56.322 54.840 0.109 0.000 0.749 33 L CB -0.735 41.359 42.059 0.058 0.000 0.893 33 L HN 0.031 nan 8.230 nan 0.000 0.432 34 D N 0.299 120.749 120.400 0.082 0.000 2.104 34 D HA -0.191 4.449 4.640 0.001 0.000 0.194 34 D C 2.218 178.551 176.300 0.055 0.000 0.994 34 D CA 1.667 55.703 54.000 0.059 0.000 0.830 34 D CB -0.108 40.723 40.800 0.052 0.000 0.959 34 D HN 0.324 nan 8.370 nan 0.000 0.452 35 A N 0.528 123.395 122.820 0.078 0.000 1.933 35 A HA 0.022 4.343 4.320 0.001 0.000 0.218 35 A C 2.136 179.726 177.584 0.010 0.000 1.175 35 A CA 2.008 54.068 52.037 0.038 0.000 0.628 35 A CB -0.405 18.616 19.000 0.035 0.000 0.814 35 A HN 0.240 nan 8.150 nan 0.000 0.444 36 A N -2.084 120.755 122.820 0.032 0.000 2.275 36 A HA 0.435 4.755 4.320 0.001 0.000 0.212 36 A C 1.757 179.345 177.584 0.007 0.000 1.201 36 A CA 1.110 53.147 52.037 -0.000 0.000 0.843 36 A CB -0.776 18.227 19.000 0.004 0.000 0.873 36 A HN 1.841 nan 8.150 nan 0.000 0.492 37 G N -0.495 108.321 108.800 0.025 0.000 2.153 37 G HA2 -0.247 3.713 3.960 0.001 0.000 0.252 37 G HA3 -0.247 3.713 3.960 0.001 0.000 0.252 37 G C 0.121 175.042 174.900 0.036 0.000 0.994 37 G CA 0.485 45.608 45.100 0.037 0.000 0.698 37 G HN 0.492 nan 8.290 nan 0.000 0.521 38 I N 0.862 121.448 120.570 0.028 0.000 2.428 38 I HA 0.396 4.566 4.170 0.001 0.000 0.289 38 I C 0.976 177.111 176.117 0.031 0.000 1.019 38 I CA -0.665 60.647 61.300 0.021 0.000 1.351 38 I CB 0.962 38.966 38.000 0.006 0.000 1.412 38 I HN -0.026 nan 8.210 nan 0.000 0.513 39 L N 5.014 126.256 121.223 0.032 0.000 2.360 39 L HA 0.376 4.717 4.340 0.001 0.000 0.271 39 L C 0.387 177.284 176.870 0.046 0.000 1.057 39 L CA -0.761 54.100 54.840 0.035 0.000 0.803 39 L CB 1.005 43.083 42.059 0.032 0.000 1.207 39 L HN 0.559 nan 8.230 nan 0.000 0.445 40 E N 2.228 122.455 120.200 0.044 0.000 2.529 40 E HA -0.109 4.241 4.350 0.001 0.000 0.259 40 E C 0.080 176.726 176.600 0.077 0.000 0.966 40 E CA 0.382 56.819 56.400 0.063 0.000 0.937 40 E CB 0.165 29.894 29.700 0.048 0.000 0.923 40 E HN 0.642 nan 8.360 nan 0.000 0.468 41 N N 1.738 120.525 118.700 0.143 0.000 2.909 41 N HA -0.231 4.509 4.740 0.001 0.000 0.242 41 N C -0.688 174.878 175.510 0.093 0.000 0.975 41 N CA 1.240 54.364 53.050 0.124 0.000 0.921 41 N CB -1.036 37.451 38.487 0.001 0.000 1.112 41 N HN 0.725 nan 8.380 nan 0.000 0.581 42 E N 0.798 121.061 120.200 0.105 0.000 2.354 42 E HA 0.477 4.827 4.350 0.001 0.000 0.269 42 E C 0.275 176.943 176.600 0.114 0.000 1.036 42 E CA -0.153 56.294 56.400 0.078 0.000 0.876 42 E CB 0.703 30.434 29.700 0.052 0.000 1.009 42 E HN 0.277 nan 8.360 nan 0.000 0.416 43 A N 5.050 127.926 122.820 0.092 0.000 2.546 43 A HA 0.295 4.615 4.320 0.001 0.000 0.243 43 A C 0.141 177.762 177.584 0.061 0.000 1.063 43 A CA 0.190 52.285 52.037 0.097 0.000 0.757 43 A CB -0.389 18.657 19.000 0.077 0.000 0.991 43 A HN 0.598 nan 8.150 nan 0.000 0.503 44 I N -0.948 119.635 120.570 0.022 0.000 2.769 44 I HA 0.602 4.773 4.170 0.001 0.000 0.298 44 I C -1.415 174.606 176.117 -0.160 0.000 1.128 44 I CA -1.113 60.145 61.300 -0.070 0.000 1.031 44 I CB 2.440 40.368 38.000 -0.121 0.000 1.235 44 I HN 0.311 nan 8.210 nan 0.000 0.423 45 D N 5.345 125.577 120.400 -0.280 0.000 2.168 45 D HA 0.617 5.258 4.640 0.001 0.000 0.246 45 D C -0.491 175.296 176.300 -0.856 0.000 1.050 45 D CA 0.051 53.745 54.000 -0.510 0.000 0.857 45 D CB 2.638 43.120 40.800 -0.530 0.000 1.169 45 D HN 0.453 nan 8.370 nan 0.000 0.453 46 I N 1.633 121.642 120.570 -0.935 0.000 2.418 46 I HA 0.287 4.457 4.170 0.001 0.000 0.287 46 I C -0.773 175.007 176.117 -0.562 0.000 1.008 46 I CA -0.852 59.925 61.300 -0.872 0.000 1.104 46 I CB 1.721 39.090 38.000 -1.051 0.000 1.264 46 I HN 0.095 nan 8.210 nan 0.000 0.438 47 W N 4.973 126.176 121.300 -0.162 0.000 2.362 47 W HA 0.316 4.977 4.660 0.000 0.000 0.316 47 W C -0.028 176.484 176.519 -0.012 0.000 1.024 47 W CA -1.001 56.312 57.345 -0.053 0.000 1.270 47 W CB 0.852 30.302 29.460 -0.018 0.000 1.273 47 W HN 0.409 nan 8.180 nan 0.000 0.424 48 N N 2.398 121.245 118.700 0.244 0.000 2.415 48 N HA 0.107 4.847 4.740 0.001 0.000 0.246 48 N C 0.751 176.344 175.510 0.139 0.000 1.078 48 N CA 0.082 53.236 53.050 0.174 0.000 0.942 48 N CB 1.506 40.110 38.487 0.194 0.000 1.140 48 N HN 0.122 nan 8.380 nan 0.000 0.501 49 V N 3.130 123.112 119.914 0.113 0.000 2.515 49 V HA -0.170 3.951 4.120 0.001 0.000 0.250 49 V C 2.052 178.186 176.094 0.067 0.000 1.058 49 V CA 1.661 64.013 62.300 0.087 0.000 1.064 49 V CB -0.669 31.200 31.823 0.077 0.000 0.675 49 V HN 0.624 nan 8.190 nan 0.000 0.461 50 T N 1.752 116.345 114.554 0.065 0.000 2.737 50 T HA -0.111 4.239 4.350 0.001 0.000 0.265 50 T C 1.535 176.267 174.700 0.053 0.000 1.038 50 T CA 1.849 63.981 62.100 0.052 0.000 1.144 50 T CB -0.301 68.595 68.868 0.047 0.000 0.866 50 T HN 0.739 nan 8.240 nan 0.000 0.434 51 N N -0.169 118.571 118.700 0.067 0.000 2.171 51 N HA 0.252 4.992 4.740 0.001 0.000 0.212 51 N C 1.248 176.800 175.510 0.070 0.000 1.184 51 N CA 0.737 53.824 53.050 0.062 0.000 0.888 51 N CB 0.053 38.576 38.487 0.060 0.000 1.038 51 N HN 0.404 nan 8.380 nan 0.000 0.517 52 G N 0.384 109.233 108.800 0.082 0.000 2.220 52 G HA2 -0.363 3.597 3.960 0.001 0.000 0.269 52 G HA3 -0.363 3.597 3.960 0.001 0.000 0.269 52 G C -0.136 174.831 174.900 0.112 0.000 0.977 52 G CA 0.563 45.711 45.100 0.081 0.000 0.634 52 G HN 0.490 nan 8.290 nan 0.000 0.539 53 K N 0.440 120.927 120.400 0.145 0.000 2.355 53 K HA 0.461 4.781 4.320 0.001 0.000 0.270 53 K C 0.562 177.342 176.600 0.299 0.000 1.003 53 K CA 0.237 56.642 56.287 0.198 0.000 0.957 53 K CB 0.391 33.009 32.500 0.196 0.000 0.939 53 K HN 0.353 nan 8.250 nan 0.000 0.482 54 R N 2.582 123.281 120.500 0.332 0.000 2.538 54 R HA 0.419 4.759 4.340 0.001 0.000 0.292 54 R C -1.017 175.541 176.300 0.430 0.000 1.008 54 R CA -0.724 55.613 56.100 0.394 0.000 0.896 54 R CB 0.994 31.489 30.300 0.324 0.000 1.187 54 R HN 0.539 nan 8.270 nan 0.000 0.440 55 F N -1.012 119.034 119.950 0.162 0.000 2.711 55 F HA 0.717 5.244 4.527 0.001 0.000 0.313 55 F C -1.014 174.817 175.800 0.052 0.000 1.141 55 F CA -1.164 56.891 58.000 0.091 0.000 0.941 55 F CB 1.534 40.570 39.000 0.059 0.000 1.349 55 F HN 0.393 nan 8.300 nan 0.000 0.464 56 S N 0.160 115.964 115.700 0.174 0.000 2.526 56 S HA 0.841 5.311 4.470 0.001 0.000 0.293 56 S C -0.789 173.901 174.600 0.150 0.000 1.092 56 S CA -0.012 58.214 58.200 0.044 0.000 0.980 56 S CB 1.916 65.153 63.200 0.061 0.000 1.048 56 S HN 1.247 nan 8.310 nan 0.000 0.483 57 T N 0.371 114.974 114.554 0.082 0.000 2.606 57 T HA 0.668 5.018 4.350 0.001 0.000 0.280 57 T C -2.006 172.783 174.700 0.148 0.000 1.074 57 T CA -0.471 61.710 62.100 0.134 0.000 1.140 57 T CB 0.124 69.062 68.868 0.117 0.000 1.631 57 T HN 1.044 nan 8.240 nan 0.000 0.464 58 Y N -0.088 120.228 120.300 0.028 0.000 2.605 58 Y HA 0.904 5.454 4.550 0.001 0.000 0.343 58 Y C -0.488 175.414 175.900 0.003 0.000 1.036 58 Y CA -1.492 56.613 58.100 0.008 0.000 1.065 58 Y CB 0.987 39.455 38.460 0.013 0.000 1.288 58 Y HN 0.716 nan 8.280 nan 0.000 0.481 59 A N 3.194 126.065 122.820 0.086 0.000 2.310 59 A HA 0.682 5.003 4.320 0.001 0.000 0.299 59 A C -0.722 176.897 177.584 0.059 0.000 1.147 59 A CA -0.672 51.364 52.037 -0.002 0.000 0.818 59 A CB 0.294 19.305 19.000 0.018 0.000 1.096 59 A HN 1.017 nan 8.150 nan 0.000 0.495 60 I N 0.839 121.397 120.570 -0.019 0.000 2.785 60 I HA 0.763 4.933 4.170 0.001 0.000 0.302 60 I C 0.049 176.165 176.117 -0.003 0.000 1.069 60 I CA -1.085 60.230 61.300 0.025 0.000 1.045 60 I CB 2.054 40.063 38.000 0.016 0.000 1.236 60 I HN 0.709 nan 8.210 nan 0.000 0.429 61 A N 5.397 128.220 122.820 0.005 0.000 2.366 61 A HA 0.740 5.060 4.320 0.001 0.000 0.272 61 A C 0.038 177.601 177.584 -0.035 0.000 1.135 61 A CA -0.029 51.997 52.037 -0.018 0.000 0.804 61 A CB 0.349 19.343 19.000 -0.011 0.000 1.064 61 A HN 1.007 nan 8.150 nan 0.000 0.499 62 A N 1.895 124.677 122.820 -0.063 0.000 2.281 62 A HA 0.603 4.923 4.320 0.001 0.000 0.329 62 A C 0.373 177.902 177.584 -0.091 0.000 1.122 62 A CA -0.555 51.437 52.037 -0.075 0.000 0.850 62 A CB 0.215 19.159 19.000 -0.094 0.000 1.207 62 A HN 0.938 nan 8.150 nan 0.000 0.495 63 E N 0.360 120.512 120.200 -0.080 0.000 2.508 63 E HA -0.038 4.313 4.350 0.001 0.000 0.266 63 E C 0.217 176.746 176.600 -0.118 0.000 1.010 63 E CA 0.086 56.440 56.400 -0.078 0.000 0.955 63 E CB 0.377 30.040 29.700 -0.061 0.000 0.946 63 E HN 0.509 nan 8.360 nan 0.000 0.454 64 R N 1.809 122.251 120.500 -0.096 0.000 2.491 64 R HA 0.139 4.479 4.340 0.001 0.000 0.283 64 R C 0.849 177.089 176.300 -0.099 0.000 1.072 64 R CA 1.124 57.160 56.100 -0.108 0.000 1.048 64 R CB 0.314 30.579 30.300 -0.059 0.000 0.983 64 R HN 0.833 nan 8.270 nan 0.000 0.450 65 G N 1.597 110.324 108.800 -0.122 0.000 2.284 65 G HA2 -0.393 3.568 3.960 0.001 0.000 0.247 65 G HA3 -0.393 3.568 3.960 0.001 0.000 0.247 65 G C 0.831 175.682 174.900 -0.081 0.000 1.012 65 G CA 0.724 45.782 45.100 -0.070 0.000 0.618 65 G HN 0.724 nan 8.290 nan 0.000 0.521 66 S N 0.800 116.425 115.700 -0.124 0.000 2.474 66 S HA 0.009 4.480 4.470 0.001 0.000 0.235 66 S C 1.625 176.170 174.600 -0.091 0.000 0.997 66 S CA 1.411 59.554 58.200 -0.095 0.000 0.949 66 S CB -0.366 62.774 63.200 -0.100 0.000 0.766 66 S HN 1.523 nan 8.310 nan 0.000 0.517 67 R N -0.876 119.515 120.500 -0.182 0.000 4.000 67 R HA -0.146 4.195 4.340 0.001 0.000 0.362 67 R C -0.400 175.906 176.300 0.010 0.000 1.183 67 R CA 1.185 57.259 56.100 -0.043 0.000 1.011 67 R CB -2.839 27.627 30.300 0.276 0.000 1.501 67 R HN 0.503 nan 8.270 nan 0.000 0.553 68 I N 2.170 122.672 120.570 -0.113 0.000 2.556 68 I HA 0.064 4.234 4.170 0.001 0.000 0.284 68 I C 0.629 176.738 176.117 -0.015 0.000 1.114 68 I CA 0.169 61.439 61.300 -0.049 0.000 1.418 68 I CB 0.571 38.529 38.000 -0.071 0.000 1.394 68 I HN 0.065 nan 8.210 nan 0.000 0.552 69 I N 6.023 126.601 120.570 0.013 0.000 2.466 69 I HA 0.161 4.331 4.170 0.001 0.000 0.279 69 I C -0.200 175.912 176.117 -0.009 0.000 1.033 69 I CA -0.071 61.232 61.300 0.004 0.000 1.123 69 I CB 1.195 39.193 38.000 -0.003 0.000 1.237 69 I HN 0.403 nan 8.210 nan 0.000 0.460 70 S N 6.089 121.778 115.700 -0.019 0.000 2.530 70 S HA 0.567 5.038 4.470 0.001 0.000 0.322 70 S C -0.505 174.085 174.600 -0.017 0.000 1.085 70 S CA -0.393 57.795 58.200 -0.020 0.000 1.096 70 S CB 1.138 64.320 63.200 -0.029 0.000 0.988 70 S HN 0.262 nan 8.310 nan 0.000 0.466 71 V N 6.801 126.713 119.914 -0.004 0.000 2.353 71 V HA 0.365 4.485 4.120 0.001 0.000 0.264 71 V C -0.057 176.021 176.094 -0.027 0.000 1.049 71 V CA -0.785 61.521 62.300 0.010 0.000 0.896 71 V CB 0.123 31.980 31.823 0.056 0.000 1.025 71 V HN 0.771 nan 8.190 nan 0.000 0.475 72 N N 3.334 122.011 118.700 -0.037 0.000 2.489 72 N HA 0.715 5.455 4.740 0.001 0.000 0.284 72 N C 0.744 176.225 175.510 -0.047 0.000 1.158 72 N CA 0.611 53.632 53.050 -0.048 0.000 0.965 72 N CB 1.579 40.035 38.487 -0.052 0.000 1.195 72 N HN 0.843 nan 8.380 nan 0.000 0.506 73 G N 0.484 109.260 108.800 -0.040 0.000 2.547 73 G HA2 -0.267 3.693 3.960 0.001 0.000 0.271 73 G HA3 -0.267 3.693 3.960 0.001 0.000 0.271 73 G C 0.913 175.802 174.900 -0.018 0.000 1.209 73 G CA 0.925 46.013 45.100 -0.019 0.000 0.959 73 G HN 0.784 nan 8.290 nan 0.000 0.563 74 A N -0.561 122.273 122.820 0.023 0.000 1.940 74 A HA 0.248 4.568 4.320 0.001 0.000 0.219 74 A C 3.030 180.623 177.584 0.014 0.000 1.176 74 A CA 3.559 55.646 52.037 0.084 0.000 0.631 74 A CB -1.056 17.976 19.000 0.053 0.000 0.814 74 A HN 2.390 nan 8.150 nan 0.000 0.446 75 A N -0.175 122.587 122.820 -0.098 0.000 2.076 75 A HA 0.120 4.441 4.320 0.001 0.000 0.220 75 A C 2.344 179.770 177.584 -0.262 0.000 1.160 75 A CA 1.854 53.717 52.037 -0.291 0.000 0.653 75 A CB -0.850 18.080 19.000 -0.117 0.000 0.801 75 A HN 1.155 nan 8.150 nan 0.000 0.455 76 A N -1.260 121.463 122.820 -0.161 0.000 2.125 76 A HA -0.183 4.138 4.320 0.001 0.000 0.219 76 A C 1.783 179.238 177.584 -0.215 0.000 1.156 76 A CA 1.305 53.237 52.037 -0.176 0.000 0.671 76 A CB -0.890 17.998 19.000 -0.188 0.000 0.794 76 A HN 0.703 nan 8.150 nan 0.000 0.459 77 H N -1.839 117.140 119.070 -0.152 0.000 2.546 77 H HA -0.017 4.540 4.556 0.001 0.000 0.277 77 H C 1.243 176.476 175.328 -0.159 0.000 1.004 77 H CA 1.236 57.205 56.048 -0.132 0.000 1.231 77 H CB 0.093 29.782 29.762 -0.122 0.000 1.382 77 H HN 0.571 nan 8.280 nan 0.000 0.580 78 C N 0.018 119.222 119.300 -0.161 0.000 3.228 78 C HA 0.655 5.116 4.460 0.001 0.000 0.290 78 C C 1.218 176.189 174.990 -0.030 0.000 1.301 78 C CA -0.071 58.834 59.018 -0.189 0.000 1.703 78 C CB -0.104 27.255 27.740 -0.635 0.000 2.141 78 C HN 0.495 nan 8.230 nan 0.000 0.656 79 A N 0.202 123.008 122.820 -0.024 0.000 2.574 79 A HA 0.746 5.066 4.320 0.001 0.000 0.297 79 A C -0.703 176.885 177.584 0.007 0.000 1.062 79 A CA -0.072 51.992 52.037 0.045 0.000 0.686 79 A CB 0.913 19.986 19.000 0.122 0.000 1.285 79 A HN 0.167 nan 8.150 nan 0.000 0.403 80 S N -0.304 115.405 115.700 0.015 0.000 2.648 80 S HA 0.631 5.101 4.470 0.001 0.000 0.305 80 S C -0.109 174.495 174.600 0.006 0.000 1.094 80 S CA -0.684 57.516 58.200 0.000 0.000 0.983 80 S CB 1.669 64.870 63.200 0.001 0.000 1.101 80 S HN 0.868 nan 8.310 nan 0.000 0.514 81 V N 2.029 121.942 119.914 -0.001 0.000 2.617 81 V HA 0.364 4.484 4.120 0.001 0.000 0.304 81 V C 1.471 177.569 176.094 0.006 0.000 1.040 81 V CA 1.813 64.114 62.300 0.001 0.000 1.149 81 V CB -0.114 31.707 31.823 -0.003 0.000 0.914 81 V HN 1.334 nan 8.190 nan 0.000 0.487 82 G N 3.892 112.697 108.800 0.008 0.000 2.232 82 G HA2 -0.183 3.777 3.960 0.001 0.000 0.226 82 G HA3 -0.183 3.777 3.960 0.001 0.000 0.226 82 G C -0.049 174.860 174.900 0.015 0.000 0.996 82 G CA -0.016 45.091 45.100 0.011 0.000 0.626 82 G HN 0.670 nan 8.290 nan 0.000 0.509 83 D N 1.252 121.664 120.400 0.019 0.000 2.414 83 D HA 0.415 5.056 4.640 0.001 0.000 0.242 83 D C 0.915 177.228 176.300 0.022 0.000 1.129 83 D CA 0.061 54.078 54.000 0.029 0.000 0.885 83 D CB 0.683 41.510 40.800 0.044 0.000 1.198 83 D HN 0.159 nan 8.370 nan 0.000 0.437 84 I N 2.641 123.227 120.570 0.027 0.000 2.342 84 I HA 0.207 4.377 4.170 0.001 0.000 0.291 84 I C 0.477 176.613 176.117 0.031 0.000 1.010 84 I CA -0.642 60.669 61.300 0.018 0.000 1.308 84 I CB 0.625 38.641 38.000 0.028 0.000 1.400 84 I HN 0.089 nan 8.210 nan 0.000 0.488 85 V N 5.154 125.069 119.914 0.003 0.000 3.102 85 V HA 0.689 4.809 4.120 0.001 0.000 0.312 85 V C -0.535 175.548 176.094 -0.018 0.000 1.135 85 V CA -0.898 61.408 62.300 0.011 0.000 1.022 85 V CB 2.572 34.387 31.823 -0.014 0.000 1.056 85 V HN 0.458 nan 8.190 nan 0.000 0.436 86 I N 2.501 123.079 120.570 0.012 0.000 2.404 86 I HA 0.553 4.723 4.170 0.001 0.000 0.293 86 I C -0.574 175.414 176.117 -0.215 0.000 0.992 86 I CA -0.393 60.895 61.300 -0.020 0.000 1.149 86 I CB 1.787 39.902 38.000 0.191 0.000 1.315 86 I HN 0.504 nan 8.210 nan 0.000 0.446 87 I N 5.654 126.071 120.570 -0.256 0.000 2.389 87 I HA 0.705 4.875 4.170 0.001 0.000 0.288 87 I C -0.201 175.707 176.117 -0.349 0.000 0.999 87 I CA -0.415 60.677 61.300 -0.347 0.000 1.129 87 I CB 1.740 39.600 38.000 -0.234 0.000 1.288 87 I HN 0.622 nan 8.210 nan 0.000 0.444 88 A N 4.436 126.968 122.820 -0.480 0.000 2.435 88 A HA 0.850 5.170 4.320 0.001 0.000 0.304 88 A C -0.530 176.894 177.584 -0.266 0.000 1.064 88 A CA -0.527 51.270 52.037 -0.400 0.000 0.727 88 A CB 1.961 20.637 19.000 -0.539 0.000 1.284 88 A HN 0.676 nan 8.150 nan 0.000 0.415 89 S N 0.435 115.989 115.700 -0.243 0.000 2.600 89 S HA 0.917 5.388 4.470 0.001 0.000 0.300 89 S C -1.081 173.349 174.600 -0.284 0.000 1.087 89 S CA -0.470 57.665 58.200 -0.107 0.000 0.965 89 S CB 1.019 64.193 63.200 -0.044 0.000 1.089 89 S HN 0.554 nan 8.310 nan 0.000 0.496 90 F N 0.587 120.537 119.950 0.000 0.000 2.563 90 F HA 0.691 5.218 4.527 0.001 0.000 0.316 90 F C -0.022 175.759 175.800 -0.032 0.000 1.076 90 F CA -0.724 57.281 58.000 0.008 0.000 0.921 90 F CB 2.467 41.480 39.000 0.022 0.000 1.209 90 F HN 0.699 nan 8.300 nan 0.000 0.462 91 V N -1.305 118.643 119.914 0.057 0.000 3.001 91 V HA 0.915 5.036 4.120 0.001 0.000 0.314 91 V C -0.490 175.545 176.094 -0.097 0.000 1.099 91 V CA -0.893 61.371 62.300 -0.060 0.000 0.989 91 V CB 1.464 33.172 31.823 -0.192 0.000 1.040 91 V HN 0.829 nan 8.190 nan 0.000 0.434 92 T N 1.118 115.609 114.554 -0.105 0.000 2.925 92 T HA 0.877 5.227 4.350 0.001 0.000 0.285 92 T C -0.442 174.163 174.700 -0.158 0.000 1.021 92 T CA -0.596 61.439 62.100 -0.108 0.000 1.042 92 T CB 1.623 70.457 68.868 -0.055 0.000 1.037 92 T HN 1.651 nan 8.240 nan 0.000 0.481 93 M N -0.496 119.017 119.600 -0.144 0.000 2.732 93 M HA 0.602 5.082 4.480 0.001 0.000 0.272 93 M C -3.246 173.008 176.300 -0.077 0.000 1.203 93 M CA -1.970 53.252 55.300 -0.131 0.000 0.841 93 M CB 0.683 33.159 32.600 -0.207 0.000 1.685 93 M HN 0.323 nan 8.290 nan 0.000 0.492 94 P HA 0.182 nan 4.420 nan 0.000 0.269 94 P C -0.283 177.010 177.300 -0.012 0.000 1.215 94 P CA 0.082 63.168 63.100 -0.023 0.000 0.780 94 P CB 0.498 32.190 31.700 -0.012 0.000 0.898 95 D N 1.643 122.042 120.400 -0.001 0.000 2.133 95 D HA -0.277 4.364 4.640 0.001 0.000 0.192 95 D C 2.020 178.335 176.300 0.025 0.000 1.001 95 D CA 2.368 56.376 54.000 0.013 0.000 0.844 95 D CB -0.162 40.646 40.800 0.013 0.000 0.944 95 D HN 0.504 nan 8.370 nan 0.000 0.447 96 E N 0.137 120.350 120.200 0.022 0.000 2.085 96 E HA -0.245 4.106 4.350 0.001 0.000 0.194 96 E C 2.038 178.666 176.600 0.047 0.000 0.994 96 E CA 1.856 58.275 56.400 0.031 0.000 0.801 96 E CB -0.942 28.773 29.700 0.024 0.000 0.743 96 E HN 0.538 nan 8.360 nan 0.000 0.453 97 E N -0.196 120.032 120.200 0.046 0.000 2.107 97 E HA 0.204 4.554 4.350 0.001 0.000 0.191 97 E C 2.301 178.974 176.600 0.122 0.000 0.982 97 E CA 1.065 57.511 56.400 0.077 0.000 0.809 97 E CB -0.214 29.516 29.700 0.051 0.000 0.756 97 E HN 0.531 nan 8.360 nan 0.000 0.459 98 A N 0.931 123.797 122.820 0.076 0.000 2.024 98 A HA -0.209 4.112 4.320 0.001 0.000 0.220 98 A C 1.944 179.623 177.584 0.158 0.000 1.164 98 A CA 1.359 53.460 52.037 0.106 0.000 0.643 98 A CB -0.396 18.626 19.000 0.037 0.000 0.806 98 A HN 0.079 nan 8.150 nan 0.000 0.451 99 R N -0.724 119.843 120.500 0.111 0.000 2.152 99 R HA -0.090 4.251 4.340 0.001 0.000 0.232 99 R C 1.507 177.870 176.300 0.105 0.000 1.117 99 R CA 1.670 57.827 56.100 0.095 0.000 0.981 99 R CB -0.249 30.090 30.300 0.065 0.000 0.870 99 R HN 0.728 nan 8.270 nan 0.000 0.451 100 T N -4.260 110.374 114.554 0.133 0.000 3.040 100 T HA 0.037 4.387 4.350 0.001 0.000 0.266 100 T C 0.186 174.966 174.700 0.133 0.000 1.005 100 T CA -0.652 61.511 62.100 0.105 0.000 0.906 100 T CB -0.005 68.909 68.868 0.076 0.000 1.082 100 T HN 0.246 nan 8.240 nan 0.000 0.531 101 W N 3.011 124.319 121.300 0.013 0.000 2.231 101 W HA 0.295 4.955 4.660 0.000 0.000 0.341 101 W C -0.172 176.351 176.519 0.007 0.000 1.298 101 W CA -0.072 57.279 57.345 0.010 0.000 1.266 101 W CB 0.391 29.859 29.460 0.015 0.000 1.172 101 W HN 0.179 nan 8.180 nan 0.000 0.568 102 R N 8.138 127.961 120.500 -1.129 0.000 2.451 102 R HA 0.368 4.708 4.340 0.001 0.000 0.307 102 R C -2.290 173.352 176.300 -1.098 0.000 0.965 102 R CA -1.483 54.131 56.100 -0.811 0.000 0.865 102 R CB 1.570 31.555 30.300 -0.526 0.000 1.174 102 R HN 0.184 nan 8.270 nan 0.000 0.455 103 P HA 0.120 nan 4.420 nan 0.000 0.274 103 P C -1.153 176.018 177.300 -0.214 0.000 1.246 103 P CA -0.470 62.481 63.100 -0.249 0.000 0.795 103 P CB 0.736 32.407 31.700 -0.047 0.000 1.006 104 N N 0.571 119.197 118.700 -0.124 0.000 2.420 104 N HA 0.260 5.001 4.740 0.001 0.000 0.249 104 N C -0.726 174.712 175.510 -0.119 0.000 1.033 104 N CA -0.218 52.766 53.050 -0.110 0.000 0.944 104 N CB 0.961 39.411 38.487 -0.061 0.000 1.113 104 N HN 0.128 nan 8.380 nan 0.000 0.502 105 V N 1.172 120.994 119.914 -0.153 0.000 2.448 105 V HA 0.670 4.791 4.120 0.001 0.000 0.295 105 V C 0.052 175.934 176.094 -0.352 0.000 1.025 105 V CA -1.004 61.133 62.300 -0.272 0.000 0.859 105 V CB 1.484 33.106 31.823 -0.335 0.000 0.988 105 V HN 0.679 nan 8.190 nan 0.000 0.431 106 A N 4.441 127.037 122.820 -0.373 0.000 2.317 106 A HA 0.870 5.191 4.320 0.001 0.000 0.327 106 A C -1.407 175.831 177.584 -0.577 0.000 1.178 106 A CA -0.398 51.399 52.037 -0.400 0.000 0.817 106 A CB 0.708 19.562 19.000 -0.243 0.000 1.189 106 A HN 0.703 nan 8.150 nan 0.000 0.489 107 Y N 0.418 120.488 120.300 -0.384 0.000 2.409 107 Y HA 0.671 5.221 4.550 0.001 0.000 0.339 107 Y C -0.598 174.950 175.900 -0.586 0.000 1.033 107 Y CA -0.457 57.483 58.100 -0.266 0.000 1.094 107 Y CB 1.800 40.166 38.460 -0.156 0.000 1.210 107 Y HN 0.584 nan 8.280 nan 0.000 0.456 108 F N 0.977 120.950 119.950 0.038 0.000 2.563 108 F HA 0.520 5.047 4.527 0.001 0.000 0.316 108 F C -0.085 175.714 175.800 -0.001 0.000 1.076 108 F CA -1.067 56.906 58.000 -0.045 0.000 0.921 108 F CB 2.006 40.921 39.000 -0.142 0.000 1.209 108 F HN 0.512 nan 8.300 nan 0.000 0.462 109 E N 0.357 120.642 120.200 0.142 0.000 2.404 109 E HA 0.737 5.087 4.350 0.001 0.000 0.264 109 E C 0.567 177.224 176.600 0.095 0.000 0.946 109 E CA -0.913 55.542 56.400 0.091 0.000 0.806 109 E CB 1.483 31.208 29.700 0.042 0.000 1.334 109 E HN 0.738 nan 8.360 nan 0.000 0.429 110 G N 1.564 110.404 108.800 0.066 0.000 2.684 110 G HA2 -0.408 3.553 3.960 0.001 0.000 0.342 110 G HA3 -0.408 3.553 3.960 0.001 0.000 0.342 110 G C -0.016 174.925 174.900 0.069 0.000 1.316 110 G CA 1.139 46.274 45.100 0.059 0.000 0.994 110 G HN 0.880 nan 8.290 nan 0.000 0.541 111 D N 0.979 121.424 120.400 0.074 0.000 2.557 111 D HA 0.402 5.042 4.640 0.001 0.000 0.236 111 D C 0.750 177.119 176.300 0.115 0.000 1.154 111 D CA 0.078 54.123 54.000 0.075 0.000 0.985 111 D CB -0.818 40.018 40.800 0.060 0.000 1.010 111 D HN 0.432 nan 8.370 nan 0.000 0.516 112 N N 1.212 119.983 118.700 0.119 0.000 2.721 112 N HA -0.218 4.523 4.740 0.001 0.000 0.249 112 N C -0.707 175.008 175.510 0.343 0.000 1.072 112 N CA 1.274 54.428 53.050 0.172 0.000 0.710 112 N CB -1.772 36.816 38.487 0.169 0.000 0.993 112 N HN 0.736 nan 8.380 nan 0.000 0.547 113 E N 0.105 120.457 120.200 0.253 0.000 2.089 113 E HA 0.427 4.777 4.350 0.001 0.000 0.284 113 E C 0.397 177.038 176.600 0.068 0.000 1.023 113 E CA -0.489 56.017 56.400 0.177 0.000 0.819 113 E CB 0.585 30.347 29.700 0.102 0.000 1.076 113 E HN 0.371 nan 8.360 nan 0.000 0.396 114 M N 3.478 123.060 119.600 -0.030 0.000 2.200 114 M HA 0.226 4.706 4.480 0.001 0.000 0.355 114 M C 0.497 176.656 176.300 -0.235 0.000 1.283 114 M CA -0.212 54.832 55.300 -0.428 0.000 1.124 114 M CB 0.562 32.927 32.600 -0.392 0.000 1.625 114 M HN 0.640 nan 8.290 nan 0.000 0.463 115 K N 0.000 120.243 120.400 -0.262 0.000 2.780 115 K HA 0.000 4.320 4.320 0.001 0.000 0.191 115 K CA 0.000 56.211 56.287 -0.126 0.000 0.838 115 K CB 0.000 32.448 32.500 -0.086 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543