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 1rd9_1_H DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.705 174.700 0.008 0.000 1.109 1 T CA 0.000 62.105 62.100 0.009 0.000 1.349 1 T CB 0.000 68.873 68.868 0.009 0.000 0.612 2 P HA 0.254 nan 4.420 nan 0.000 0.265 2 P C 0.830 178.133 177.300 0.005 0.000 1.193 2 P CA -0.312 62.795 63.100 0.010 0.000 0.765 2 P CB 0.718 32.431 31.700 0.021 0.000 0.823 3 Q N 1.284 121.084 119.800 0.000 0.000 2.354 3 Q HA 0.032 4.375 4.340 0.004 0.000 0.203 3 Q C 0.259 176.256 176.000 -0.004 0.000 0.933 3 Q CA 0.894 56.696 55.803 -0.002 0.000 0.901 3 Q CB -0.047 28.689 28.738 -0.005 0.000 1.007 3 Q HN 0.727 nan 8.270 nan 0.000 0.495 4 N N -2.164 116.533 118.700 -0.006 0.000 3.116 4 N HA 0.088 4.831 4.740 0.004 0.000 0.244 4 N C -0.002 175.499 175.510 -0.014 0.000 1.485 4 N CA -0.589 52.455 53.050 -0.011 0.000 0.884 4 N CB 0.098 38.577 38.487 -0.014 0.000 1.415 4 N HN -0.108 nan 8.380 nan 0.000 0.524 5 I N -0.396 120.160 120.570 -0.024 0.000 2.361 5 I HA -0.206 3.967 4.170 0.004 0.000 0.251 5 I C 1.064 177.159 176.117 -0.037 0.000 1.133 5 I CA 1.599 62.877 61.300 -0.035 0.000 1.413 5 I CB -0.111 37.859 38.000 -0.049 0.000 1.073 5 I HN 0.716 nan 8.210 nan 0.000 0.424 6 T N 0.582 115.117 114.554 -0.032 0.000 2.737 6 T HA -0.162 4.191 4.350 0.004 0.000 0.265 6 T C 1.434 176.121 174.700 -0.023 0.000 1.038 6 T CA 1.699 63.779 62.100 -0.032 0.000 1.144 6 T CB -0.305 68.545 68.868 -0.031 0.000 0.866 6 T HN 0.395 nan 8.240 nan 0.000 0.434 7 D N 0.962 121.353 120.400 -0.016 0.000 2.144 7 D HA -0.011 4.632 4.640 0.004 0.000 0.200 7 D C 2.047 178.350 176.300 0.006 0.000 0.978 7 D CA 0.461 54.455 54.000 -0.010 0.000 0.833 7 D CB -0.494 40.301 40.800 -0.009 0.000 0.961 7 D HN 0.252 nan 8.370 nan 0.000 0.470 8 L N 0.105 121.340 121.223 0.020 0.000 2.017 8 L HA -0.191 4.152 4.340 0.004 0.000 0.208 8 L C 2.454 179.399 176.870 0.124 0.000 1.073 8 L CA 1.343 56.225 54.840 0.071 0.000 0.745 8 L CB -0.274 41.815 42.059 0.049 0.000 0.894 8 L HN 0.102 nan 8.230 nan 0.000 0.432 9 c N -0.030 118.590 118.600 0.033 0.000 2.413 9 c HA -0.149 4.423 4.570 0.004 0.000 0.277 9 c C 2.986 177.107 174.090 0.053 0.000 1.265 9 c CA 0.833 57.164 56.329 0.003 0.000 1.752 9 c CB -1.120 41.345 42.510 -0.074 0.000 1.998 9 c HN 0.690 nan 8.230 nan 0.000 0.489 10 A N -0.463 122.365 122.820 0.013 0.000 2.172 10 A HA -0.106 4.216 4.320 0.004 0.000 0.216 10 A C 1.931 179.478 177.584 -0.061 0.000 1.154 10 A CA 1.230 53.250 52.037 -0.030 0.000 0.701 10 A CB -0.528 18.448 19.000 -0.041 0.000 0.789 10 A HN 0.791 nan 8.150 nan 0.000 0.465 11 E N -1.707 118.465 120.200 -0.047 0.000 2.427 11 E HA -0.008 4.345 4.350 0.004 0.000 0.196 11 E C -0.768 175.580 176.600 -0.420 0.000 1.028 11 E CA 0.248 56.501 56.400 -0.245 0.000 0.864 11 E CB 0.029 29.525 29.700 -0.340 0.000 0.813 11 E HN 0.771 nan 8.360 nan 0.000 0.514 12 Y N -0.422 119.859 120.300 -0.031 0.000 2.485 12 Y HA 0.267 4.819 4.550 0.004 0.000 0.345 12 Y C 0.618 176.507 175.900 -0.018 0.000 0.998 12 Y CA -1.020 57.118 58.100 0.065 0.000 1.059 12 Y CB 1.052 39.580 38.460 0.114 0.000 1.234 12 Y HN -0.066 nan 8.280 nan 0.000 0.461 13 H N 1.091 120.321 119.070 0.267 0.000 2.546 13 H HA 0.151 4.710 4.556 0.004 0.000 0.365 13 H C -0.035 175.456 175.328 0.271 0.000 1.220 13 H CA 0.127 56.294 56.048 0.199 0.000 1.386 13 H CB 0.718 30.565 29.762 0.142 0.000 1.510 13 H HN 0.792 nan 8.280 nan 0.000 0.591 14 N N -0.389 118.488 118.700 0.294 0.000 2.747 14 N HA -0.174 4.569 4.740 0.004 0.000 0.249 14 N C -0.680 174.957 175.510 0.211 0.000 1.107 14 N CA 0.838 54.042 53.050 0.258 0.000 0.707 14 N CB -0.805 37.875 38.487 0.321 0.000 1.054 14 N HN 0.694 nan 8.380 nan 0.000 0.555 15 T N -2.307 112.295 114.554 0.080 0.000 2.930 15 T HA 0.668 5.020 4.350 0.004 0.000 0.290 15 T C -0.519 174.155 174.700 -0.043 0.000 1.052 15 T CA -0.840 61.221 62.100 -0.065 0.000 1.017 15 T CB 2.746 71.495 68.868 -0.198 0.000 1.137 15 T HN 0.281 nan 8.240 nan 0.000 0.511 16 Q N 0.637 120.410 119.800 -0.044 0.000 2.482 16 Q HA 0.562 4.904 4.340 0.004 0.000 0.286 16 Q C -1.679 174.340 176.000 0.032 0.000 1.007 16 Q CA -1.219 54.580 55.803 -0.006 0.000 0.801 16 Q CB 1.602 30.350 28.738 0.017 0.000 1.455 16 Q HN 0.571 nan 8.270 nan 0.000 0.398 17 I N 2.365 122.932 120.570 -0.005 0.000 2.353 17 I HA 0.306 4.479 4.170 0.004 0.000 0.293 17 I C -0.694 175.414 176.117 -0.016 0.000 0.992 17 I CA -0.446 60.856 61.300 0.003 0.000 1.268 17 I CB 0.738 38.711 38.000 -0.044 0.000 1.387 17 I HN 0.668 nan 8.210 nan 0.000 0.478 18 H N 3.285 122.313 119.070 -0.069 0.000 2.504 18 H HA 0.366 4.925 4.556 0.005 0.000 0.322 18 H C -0.269 174.979 175.328 -0.133 0.000 1.055 18 H CA -0.285 55.725 56.048 -0.062 0.000 1.231 18 H CB 1.248 30.990 29.762 -0.034 0.000 1.417 18 H HN 0.379 nan 8.280 nan 0.000 0.472 19 T N 5.619 120.149 114.554 -0.041 0.000 2.753 19 T HA 0.136 4.488 4.350 0.004 0.000 0.297 19 T C 0.844 175.484 174.700 -0.101 0.000 0.981 19 T CA -0.580 61.476 62.100 -0.073 0.000 0.956 19 T CB 0.662 69.494 68.868 -0.060 0.000 0.936 19 T HN 0.300 nan 8.240 nan 0.000 0.463 20 L N 2.207 123.330 121.223 -0.168 0.000 2.362 20 L HA 0.273 4.616 4.340 0.004 0.000 0.204 20 L C 1.114 177.920 176.870 -0.107 0.000 1.060 20 L CA 0.613 55.310 54.840 -0.239 0.000 0.827 20 L CB -1.050 40.655 42.059 -0.590 0.000 1.027 20 L HN 0.647 nan 8.230 nan 0.000 0.474 21 N N 2.161 120.821 118.700 -0.067 0.000 2.707 21 N HA -0.224 4.519 4.740 0.004 0.000 0.253 21 N C -0.327 175.202 175.510 0.032 0.000 0.998 21 N CA 1.044 54.088 53.050 -0.011 0.000 0.751 21 N CB -0.830 37.650 38.487 -0.011 0.000 0.920 21 N HN 0.448 nan 8.380 nan 0.000 0.539 22 D N -0.520 119.926 120.400 0.077 0.000 2.655 22 D HA 0.235 4.877 4.640 0.004 0.000 0.229 22 D C -0.608 175.867 176.300 0.292 0.000 1.229 22 D CA -0.697 53.406 54.000 0.172 0.000 0.807 22 D CB 1.155 42.078 40.800 0.205 0.000 1.514 22 D HN 0.191 nan 8.370 nan 0.000 0.444 23 K N 1.179 121.725 120.400 0.244 0.000 2.230 23 K HA 0.375 4.697 4.320 0.004 0.000 0.253 23 K C 0.134 176.901 176.600 0.279 0.000 1.008 23 K CA -0.443 55.977 56.287 0.222 0.000 0.910 23 K CB 0.674 33.238 32.500 0.106 0.000 0.994 23 K HN 0.373 nan 8.250 nan 0.000 0.495 24 I N 2.263 122.903 120.570 0.116 0.000 2.556 24 I HA -0.031 4.142 4.170 0.004 0.000 0.284 24 I C 0.802 177.000 176.117 0.135 0.000 1.114 24 I CA -0.213 61.000 61.300 -0.145 0.000 1.418 24 I CB 0.327 38.304 38.000 -0.037 0.000 1.394 24 I HN 0.688 nan 8.210 nan 0.000 0.552 25 F N 5.359 125.266 119.950 -0.072 0.000 2.317 25 F HA 0.032 4.561 4.527 0.004 0.000 0.293 25 F C 1.184 177.064 175.800 0.134 0.000 1.085 25 F CA 0.391 58.438 58.000 0.079 0.000 1.390 25 F CB 0.360 39.390 39.000 0.050 0.000 1.077 25 F HN 0.511 nan 8.300 nan 0.000 0.517 26 S N -1.254 114.426 115.700 -0.033 0.000 2.541 26 S HA 0.429 4.902 4.470 0.004 0.000 0.271 26 S C -1.636 172.762 174.600 -0.337 0.000 1.133 26 S CA -0.583 57.453 58.200 -0.273 0.000 0.876 26 S CB 1.638 64.742 63.200 -0.159 0.000 1.105 26 S HN 0.222 nan 8.310 nan 0.000 0.470 27 Y N 1.215 121.096 120.300 -0.698 0.000 2.346 27 Y HA 0.639 5.191 4.550 0.003 0.000 0.332 27 Y C -0.978 174.719 175.900 -0.339 0.000 0.985 27 Y CA -0.125 57.657 58.100 -0.530 0.000 1.112 27 Y CB 2.090 40.106 38.460 -0.740 0.000 1.170 27 Y HN 0.880 nan 8.280 nan 0.000 0.447 28 T N 6.514 120.577 114.554 -0.818 0.000 2.841 28 T HA 0.444 4.797 4.350 0.004 0.000 0.283 28 T C -1.371 172.901 174.700 -0.714 0.000 1.000 28 T CA -0.833 60.929 62.100 -0.564 0.000 0.977 28 T CB 1.397 70.074 68.868 -0.320 0.000 0.979 28 T HN 0.719 nan 8.240 nan 0.000 0.446 29 E N 0.768 120.727 120.200 -0.402 0.000 2.331 29 E HA 0.664 5.017 4.350 0.004 0.000 0.275 29 E C -1.373 175.165 176.600 -0.104 0.000 0.895 29 E CA -0.871 55.386 56.400 -0.238 0.000 0.753 29 E CB 1.996 31.631 29.700 -0.109 0.000 1.216 29 E HN 0.431 nan 8.360 nan 0.000 0.434 30 S N 2.426 118.082 115.700 -0.073 0.000 2.526 30 S HA 0.410 4.883 4.470 0.004 0.000 0.293 30 S C -0.012 174.576 174.600 -0.019 0.000 1.092 30 S CA -0.810 57.364 58.200 -0.043 0.000 0.980 30 S CB 1.001 64.172 63.200 -0.047 0.000 1.048 30 S HN 0.640 nan 8.310 nan 0.000 0.483 31 L N 2.767 123.984 121.223 -0.011 0.000 2.808 31 L HA 0.725 5.067 4.340 0.004 0.000 0.246 31 L C 0.728 177.595 176.870 -0.005 0.000 1.153 31 L CA -0.248 54.590 54.840 -0.003 0.000 0.956 31 L CB -0.448 41.612 42.059 0.002 0.000 1.270 31 L HN 0.567 nan 8.230 nan 0.000 0.528 32 A N 0.927 123.741 122.820 -0.010 0.000 2.462 32 A HA 0.542 4.865 4.320 0.004 0.000 0.243 32 A C 0.998 178.578 177.584 -0.007 0.000 1.076 32 A CA 0.226 52.257 52.037 -0.009 0.000 0.773 32 A CB -0.362 18.630 19.000 -0.013 0.000 1.010 32 A HN 0.448 nan 8.150 nan 0.000 0.493 33 G N 1.210 110.007 108.800 -0.005 0.000 2.272 33 G HA2 0.377 4.339 3.960 0.004 0.000 0.247 33 G HA3 0.377 4.339 3.960 0.004 0.000 0.247 33 G C 0.559 175.456 174.900 -0.004 0.000 1.272 33 G CA 0.203 45.301 45.100 -0.003 0.000 0.921 33 G HN 0.957 nan 8.290 nan 0.000 0.495 34 K N 0.717 121.115 120.400 -0.002 0.000 3.547 34 K HA -0.156 4.167 4.320 0.004 0.000 0.309 34 K C 0.631 177.228 176.600 -0.004 0.000 1.324 34 K CA 1.143 57.428 56.287 -0.003 0.000 0.988 34 K CB -0.899 31.597 32.500 -0.006 0.000 1.261 34 K HN 0.598 nan 8.250 nan 0.000 0.444 35 R N 1.041 121.538 120.500 -0.005 0.000 2.734 35 R HA 0.134 4.477 4.340 0.004 0.000 0.395 35 R C -0.723 175.572 176.300 -0.009 0.000 1.096 35 R CA -0.226 55.869 56.100 -0.008 0.000 1.071 35 R CB 0.446 30.737 30.300 -0.015 0.000 1.348 35 R HN 0.168 nan 8.270 nan 0.000 0.600 36 E N 2.443 122.643 120.200 0.000 0.000 1.814 36 E HA 0.193 4.546 4.350 0.004 0.000 0.264 36 E C 0.558 177.162 176.600 0.007 0.000 1.179 36 E CA 0.115 56.517 56.400 0.003 0.000 0.972 36 E CB 0.372 30.078 29.700 0.010 0.000 1.077 36 E HN 0.290 nan 8.360 nan 0.000 0.417 37 M N -0.601 118.994 119.600 -0.008 0.000 2.755 37 M HA 0.870 5.352 4.480 0.004 0.000 0.273 37 M C -1.534 174.735 176.300 -0.052 0.000 1.278 37 M CA -1.274 54.020 55.300 -0.010 0.000 0.819 37 M CB 1.887 34.482 32.600 -0.008 0.000 1.694 37 M HN 0.156 nan 8.290 nan 0.000 0.460 38 A N 1.418 124.202 122.820 -0.060 0.000 2.401 38 A HA 0.929 5.251 4.320 0.004 0.000 0.310 38 A C -1.308 176.190 177.584 -0.143 0.000 1.075 38 A CA -0.803 51.129 52.037 -0.174 0.000 0.746 38 A CB 1.413 20.331 19.000 -0.136 0.000 1.277 38 A HN 0.828 nan 8.150 nan 0.000 0.425 39 I N 2.339 122.762 120.570 -0.245 0.000 2.498 39 I HA 0.501 4.673 4.170 0.004 0.000 0.290 39 I C -0.573 175.435 176.117 -0.181 0.000 1.032 39 I CA -0.541 60.673 61.300 -0.142 0.000 1.073 39 I CB 1.949 39.873 38.000 -0.128 0.000 1.251 39 I HN 0.720 nan 8.210 nan 0.000 0.426 40 I N 2.146 122.696 120.570 -0.034 0.000 2.740 40 I HA 0.833 5.006 4.170 0.004 0.000 0.303 40 I C -0.304 175.826 176.117 0.021 0.000 1.044 40 I CA -0.372 60.906 61.300 -0.037 0.000 1.064 40 I CB 2.365 40.366 38.000 0.003 0.000 1.249 40 I HN 0.598 nan 8.210 nan 0.000 0.433 41 T N 0.764 115.287 114.554 -0.051 0.000 2.916 41 T HA 0.690 5.042 4.350 0.004 0.000 0.292 41 T C -0.804 173.830 174.700 -0.111 0.000 1.055 41 T CA -0.529 61.597 62.100 0.044 0.000 1.009 41 T CB 1.633 70.570 68.868 0.115 0.000 1.118 41 T HN 0.461 nan 8.240 nan 0.000 0.497 42 F N 0.804 120.896 119.950 0.238 0.000 2.509 42 F HA 0.499 5.028 4.527 0.004 0.000 0.334 42 F C 1.920 177.752 175.800 0.054 0.000 1.060 42 F CA -1.274 56.856 58.000 0.216 0.000 0.997 42 F CB 1.756 40.879 39.000 0.205 0.000 1.271 42 F HN 0.820 nan 8.300 nan 0.000 0.488 43 K N -0.143 120.346 120.400 0.149 0.000 2.209 43 K HA -0.197 4.126 4.320 0.004 0.000 0.204 43 K C 0.764 177.234 176.600 -0.217 0.000 1.048 43 K CA 2.091 58.198 56.287 -0.299 0.000 0.940 43 K CB -0.624 31.765 32.500 -0.184 0.000 0.729 43 K HN 0.695 nan 8.250 nan 0.000 0.451 44 N N 0.033 118.720 118.700 -0.021 0.000 2.573 44 N HA 0.013 4.756 4.740 0.004 0.000 0.187 44 N C 1.222 176.720 175.510 -0.020 0.000 1.107 44 N CA 0.934 53.975 53.050 -0.015 0.000 0.918 44 N CB 0.374 38.884 38.487 0.038 0.000 0.966 44 N HN 0.494 nan 8.380 nan 0.000 0.448 45 G N -1.157 107.634 108.800 -0.014 0.000 2.254 45 G HA2 -0.223 3.740 3.960 0.004 0.000 0.225 45 G HA3 -0.223 3.740 3.960 0.004 0.000 0.225 45 G C 0.294 175.195 174.900 0.001 0.000 1.003 45 G CA -0.121 44.968 45.100 -0.018 0.000 0.622 45 G HN 0.771 nan 8.290 nan 0.000 0.507 46 A N 0.691 123.540 122.820 0.050 0.000 2.546 46 A HA 0.547 4.870 4.320 0.004 0.000 0.243 46 A C 0.601 178.104 177.584 -0.136 0.000 1.063 46 A CA 1.746 53.745 52.037 -0.064 0.000 0.757 46 A CB 0.129 19.180 19.000 0.085 0.000 0.991 46 A HN 0.911 nan 8.150 nan 0.000 0.503 47 T N 2.476 116.709 114.554 -0.536 0.000 2.841 47 T HA 0.678 5.031 4.350 0.004 0.000 0.283 47 T C -0.908 173.286 174.700 -0.843 0.000 1.000 47 T CA 0.036 61.880 62.100 -0.427 0.000 0.977 47 T CB 0.620 69.342 68.868 -0.243 0.000 0.979 47 T HN 0.393 nan 8.240 nan 0.000 0.446 48 F N 1.456 121.428 119.950 0.037 0.000 2.599 48 F HA 0.544 5.073 4.527 0.004 0.000 0.311 48 F C 0.064 175.883 175.800 0.032 0.000 1.076 48 F CA -1.147 56.879 58.000 0.044 0.000 0.937 48 F CB 2.049 41.104 39.000 0.091 0.000 1.282 48 F HN 0.482 nan 8.300 nan 0.000 0.460 49 Q N 0.328 120.267 119.800 0.231 0.000 2.351 49 Q HA 0.824 5.167 4.340 0.004 0.000 0.273 49 Q C -1.846 174.252 176.000 0.164 0.000 1.077 49 Q CA -1.143 54.744 55.803 0.140 0.000 0.843 49 Q CB 2.531 31.325 28.738 0.093 0.000 1.367 49 Q HN 0.441 nan 8.270 nan 0.000 0.449 50 V N 2.148 122.129 119.914 0.112 0.000 2.350 50 V HA 0.174 4.297 4.120 0.004 0.000 0.276 50 V C -0.000 176.156 176.094 0.104 0.000 1.028 50 V CA -0.524 61.846 62.300 0.117 0.000 0.860 50 V CB 0.806 32.683 31.823 0.089 0.000 0.990 50 V HN 0.774 nan 8.190 nan 0.000 0.453 51 E N 2.630 122.915 120.200 0.143 0.000 2.415 51 E HA 0.145 4.497 4.350 0.004 0.000 0.262 51 E C -0.291 176.386 176.600 0.127 0.000 1.038 51 E CA -0.362 56.117 56.400 0.133 0.000 0.921 51 E CB 1.058 30.858 29.700 0.167 0.000 0.950 51 E HN 0.480 nan 8.360 nan 0.000 0.438 52 V N 4.614 124.580 119.914 0.086 0.000 2.617 52 V HA -0.027 4.096 4.120 0.004 0.000 0.304 52 V C -1.968 174.214 176.094 0.146 0.000 1.040 52 V CA -0.941 61.405 62.300 0.077 0.000 1.149 52 V CB -0.060 31.784 31.823 0.035 0.000 0.914 52 V HN 0.613 nan 8.190 nan 0.000 0.487 53 P HA 0.370 nan 4.420 nan 0.000 0.268 53 P C 0.215 177.612 177.300 0.162 0.000 1.204 53 P CA 0.516 63.773 63.100 0.261 0.000 0.768 53 P CB 0.729 32.503 31.700 0.124 0.000 0.842 54 G N 0.284 109.167 108.800 0.139 0.000 2.682 54 G HA2 0.353 4.316 3.960 0.004 0.000 0.303 54 G HA3 0.353 4.316 3.960 0.004 0.000 0.303 54 G C 0.538 175.378 174.900 -0.100 0.000 1.341 54 G CA -0.261 44.808 45.100 -0.050 0.000 0.784 54 G HN 0.313 nan 8.290 nan 0.000 0.497 55 S N -0.320 115.315 115.700 -0.108 0.000 2.555 55 S HA -0.119 4.354 4.470 0.004 0.000 0.230 55 S C 1.839 176.367 174.600 -0.120 0.000 0.978 55 S CA 1.506 59.659 58.200 -0.080 0.000 0.934 55 S CB -0.050 63.114 63.200 -0.060 0.000 0.766 55 S HN 0.710 nan 8.310 nan 0.000 0.533 56 Q N 1.281 120.932 119.800 -0.249 0.000 2.435 56 Q HA -0.002 4.341 4.340 0.004 0.000 0.207 56 Q C -0.294 175.589 176.000 -0.194 0.000 0.956 56 Q CA 0.787 56.423 55.803 -0.279 0.000 0.917 56 Q CB -0.680 27.809 28.738 -0.415 0.000 0.997 56 Q HN 0.764 nan 8.270 nan 0.000 0.497 57 H N 1.163 120.188 119.070 -0.076 0.000 2.473 57 H HA 0.454 5.012 4.556 0.005 0.000 0.327 57 H C 0.245 175.563 175.328 -0.017 0.000 1.105 57 H CA -0.933 55.084 56.048 -0.052 0.000 1.280 57 H CB 1.400 31.137 29.762 -0.043 0.000 1.450 57 H HN 0.237 nan 8.280 nan 0.000 0.492 58 I N -0.929 119.721 120.570 0.133 0.000 2.834 58 I HA 0.179 4.352 4.170 0.004 0.000 0.305 58 I C 0.833 176.989 176.117 0.066 0.000 1.008 58 I CA -0.544 60.805 61.300 0.082 0.000 1.273 58 I CB 1.121 39.166 38.000 0.075 0.000 1.432 58 I HN 0.566 nan 8.210 nan 0.000 0.557 59 D N 1.557 121.986 120.400 0.048 0.000 2.149 59 D HA -0.216 4.427 4.640 0.004 0.000 0.198 59 D C 2.131 178.447 176.300 0.027 0.000 0.990 59 D CA 2.146 56.167 54.000 0.035 0.000 0.839 59 D CB 0.170 40.987 40.800 0.029 0.000 0.948 59 D HN 0.774 nan 8.370 nan 0.000 0.460 60 S N -0.667 115.053 115.700 0.032 0.000 2.442 60 S HA -0.213 4.260 4.470 0.004 0.000 0.236 60 S C 1.837 176.447 174.600 0.017 0.000 1.007 60 S CA 0.745 58.962 58.200 0.028 0.000 0.965 60 S CB -0.464 62.760 63.200 0.039 0.000 0.773 60 S HN 0.389 nan 8.310 nan 0.000 0.504 61 Q N 0.574 120.380 119.800 0.010 0.000 2.297 61 Q HA 0.052 4.394 4.340 0.004 0.000 0.204 61 Q C 1.837 177.793 176.000 -0.074 0.000 0.962 61 Q CA 0.628 56.411 55.803 -0.035 0.000 0.879 61 Q CB -0.042 28.652 28.738 -0.073 0.000 0.947 61 Q HN 0.423 nan 8.270 nan 0.000 0.462 62 K N 1.511 121.885 120.400 -0.044 0.000 2.026 62 K HA -0.170 4.152 4.320 0.004 0.000 0.208 62 K C 1.951 178.534 176.600 -0.028 0.000 1.048 62 K CA 1.580 57.842 56.287 -0.042 0.000 0.929 62 K CB -0.284 32.212 32.500 -0.007 0.000 0.713 62 K HN 0.353 nan 8.250 nan 0.000 0.439 63 K N 0.532 120.924 120.400 -0.012 0.000 2.097 63 K HA -0.000 4.322 4.320 0.004 0.000 0.206 63 K C 2.169 178.764 176.600 -0.007 0.000 1.049 63 K CA 1.418 57.703 56.287 -0.005 0.000 0.933 63 K CB -0.308 32.194 32.500 0.002 0.000 0.717 63 K HN 0.011 nan 8.250 nan 0.000 0.442 64 A N 1.660 124.472 122.820 -0.013 0.000 1.968 64 A HA 0.010 4.332 4.320 0.004 0.000 0.217 64 A C 2.156 179.731 177.584 -0.015 0.000 1.169 64 A CA 0.942 52.974 52.037 -0.009 0.000 0.638 64 A CB -0.511 18.486 19.000 -0.005 0.000 0.812 64 A HN 0.300 nan 8.150 nan 0.000 0.446 65 I N -0.253 120.292 120.570 -0.042 0.000 2.226 65 I HA -0.209 3.964 4.170 0.004 0.000 0.245 65 I C 2.405 178.520 176.117 -0.003 0.000 1.100 65 I CA 1.165 62.441 61.300 -0.040 0.000 1.374 65 I CB -0.276 37.663 38.000 -0.103 0.000 1.057 65 I HN 0.265 nan 8.210 nan 0.000 0.413 66 E N 0.606 120.804 120.200 -0.002 0.000 2.051 66 E HA -0.247 4.105 4.350 0.004 0.000 0.192 66 E C 2.137 178.749 176.600 0.019 0.000 0.991 66 E CA 1.043 57.451 56.400 0.013 0.000 0.799 66 E CB -0.476 29.230 29.700 0.010 0.000 0.748 66 E HN 0.424 nan 8.360 nan 0.000 0.449 67 R N 0.241 120.749 120.500 0.012 0.000 2.091 67 R HA -0.172 4.170 4.340 0.004 0.000 0.238 67 R C 2.330 178.642 176.300 0.021 0.000 1.136 67 R CA 1.875 57.983 56.100 0.013 0.000 0.959 67 R CB -0.227 30.078 30.300 0.008 0.000 0.856 67 R HN 0.079 nan 8.270 nan 0.000 0.437 68 M N 1.215 120.830 119.600 0.025 0.000 2.117 68 M HA -0.140 4.343 4.480 0.004 0.000 0.262 68 M C 1.645 177.985 176.300 0.065 0.000 1.065 68 M CA 1.855 57.178 55.300 0.038 0.000 1.114 68 M CB -0.028 32.596 32.600 0.040 0.000 1.361 68 M HN 0.037 nan 8.290 nan 0.000 0.408 69 K N -0.231 120.215 120.400 0.077 0.000 2.097 69 K HA -0.147 4.175 4.320 0.004 0.000 0.206 69 K C 1.592 178.250 176.600 0.097 0.000 1.049 69 K CA 1.455 57.819 56.287 0.128 0.000 0.933 69 K CB -0.368 32.207 32.500 0.125 0.000 0.717 69 K HN 0.388 nan 8.250 nan 0.000 0.442 70 D N 0.260 120.688 120.400 0.046 0.000 2.117 70 D HA -0.124 4.519 4.640 0.004 0.000 0.197 70 D C 1.859 178.152 176.300 -0.012 0.000 0.987 70 D CA 1.362 55.367 54.000 0.007 0.000 0.829 70 D CB -0.438 40.364 40.800 0.004 0.000 0.961 70 D HN 0.122 nan 8.370 nan 0.000 0.460 71 T N 1.175 115.735 114.554 0.010 0.000 2.777 71 T HA -0.040 4.313 4.350 0.004 0.000 0.266 71 T C 2.218 176.924 174.700 0.009 0.000 1.040 71 T CA 0.520 62.624 62.100 0.007 0.000 1.141 71 T CB -0.199 68.680 68.868 0.018 0.000 0.868 71 T HN 0.116 nan 8.240 nan 0.000 0.444 72 L N 0.497 121.747 121.223 0.045 0.000 2.056 72 L HA -0.027 4.316 4.340 0.004 0.000 0.207 72 L C 2.843 179.667 176.870 -0.077 0.000 1.078 72 L CA 1.237 56.125 54.840 0.081 0.000 0.749 72 L CB -0.522 41.672 42.059 0.225 0.000 0.901 72 L HN 0.164 nan 8.230 nan 0.000 0.433 73 R N 0.534 120.856 120.500 -0.298 0.000 2.073 73 R HA -0.213 4.130 4.340 0.004 0.000 0.234 73 R C 2.298 178.444 176.300 -0.257 0.000 1.134 73 R CA 1.808 57.511 56.100 -0.660 0.000 0.952 73 R CB -0.259 29.681 30.300 -0.599 0.000 0.850 73 R HN 0.207 nan 8.270 nan 0.000 0.433 74 I N 0.930 121.418 120.570 -0.137 0.000 2.439 74 I HA -0.047 4.125 4.170 0.004 0.000 0.251 74 I C 2.054 178.137 176.117 -0.056 0.000 1.139 74 I CA 1.252 62.502 61.300 -0.082 0.000 1.438 74 I CB -0.180 37.785 38.000 -0.057 0.000 1.085 74 I HN 0.287 nan 8.210 nan 0.000 0.427 75 A N -0.130 122.673 122.820 -0.028 0.000 1.883 75 A HA -0.310 4.012 4.320 0.004 0.000 0.217 75 A C 2.384 179.965 177.584 -0.005 0.000 1.186 75 A CA 2.099 54.136 52.037 -0.000 0.000 0.624 75 A CB -1.407 17.617 19.000 0.039 0.000 0.822 75 A HN 0.600 nan 8.150 nan 0.000 0.444 76 Y N 0.575 120.815 120.300 -0.100 0.000 2.097 76 Y HA -0.196 4.356 4.550 0.004 0.000 0.282 76 Y C 1.938 177.779 175.900 -0.099 0.000 1.152 76 Y CA 2.085 60.123 58.100 -0.102 0.000 1.136 76 Y CB -0.381 37.996 38.460 -0.138 0.000 0.975 76 Y HN 0.209 nan 8.280 nan 0.000 0.498 77 L N -0.395 120.701 121.223 -0.213 0.000 2.201 77 L HA -0.143 4.200 4.340 0.004 0.000 0.212 77 L C 2.246 178.980 176.870 -0.226 0.000 1.105 77 L CA 1.704 56.391 54.840 -0.256 0.000 0.775 77 L CB -0.787 41.214 42.059 -0.098 0.000 0.913 77 L HN 0.405 nan 8.230 nan 0.000 0.440 78 T N -4.584 109.873 114.554 -0.163 0.000 3.107 78 T HA 0.061 4.414 4.350 0.004 0.000 0.249 78 T C 0.671 175.301 174.700 -0.116 0.000 1.096 78 T CA -0.138 61.893 62.100 -0.115 0.000 1.012 78 T CB -0.024 68.802 68.868 -0.070 0.000 0.977 78 T HN 0.367 nan 8.240 nan 0.000 0.527 79 E N 0.331 120.432 120.200 -0.165 0.000 2.586 79 E HA -0.175 4.178 4.350 0.004 0.000 0.259 79 E C 0.231 176.806 176.600 -0.040 0.000 1.107 79 E CA 0.049 56.376 56.400 -0.122 0.000 0.754 79 E CB -2.067 27.566 29.700 -0.112 0.000 1.335 79 E HN 0.844 nan 8.360 nan 0.000 0.411 80 A N 1.552 124.357 122.820 -0.025 0.000 2.488 80 A HA 0.157 4.480 4.320 0.004 0.000 0.249 80 A C 0.500 178.114 177.584 0.050 0.000 1.083 80 A CA 0.178 52.220 52.037 0.009 0.000 0.768 80 A CB 0.461 19.466 19.000 0.007 0.000 1.017 80 A HN 0.230 nan 8.150 nan 0.000 0.496 81 K N 2.834 123.265 120.400 0.051 0.000 2.379 81 K HA 0.320 4.643 4.320 0.004 0.000 0.284 81 K C -0.771 175.879 176.600 0.083 0.000 1.044 81 K CA -0.245 56.089 56.287 0.078 0.000 0.974 81 K CB 0.319 32.851 32.500 0.052 0.000 0.962 81 K HN 0.426 nan 8.250 nan 0.000 0.474 82 V N 5.284 125.280 119.914 0.136 0.000 2.432 82 V HA 0.008 4.131 4.120 0.004 0.000 0.271 82 V C 1.394 177.504 176.094 0.026 0.000 1.046 82 V CA -0.110 62.255 62.300 0.109 0.000 0.945 82 V CB 1.095 33.058 31.823 0.233 0.000 0.992 82 V HN 0.967 nan 8.190 nan 0.000 0.471 83 E N 4.728 124.926 120.200 -0.004 0.000 2.011 83 E HA 0.017 4.369 4.350 0.004 0.000 0.191 83 E C 0.324 176.882 176.600 -0.069 0.000 0.980 83 E CA 0.887 57.269 56.400 -0.031 0.000 0.814 83 E CB 0.378 30.064 29.700 -0.023 0.000 0.775 83 E HN 0.650 nan 8.360 nan 0.000 0.454 84 K N 0.003 120.359 120.400 -0.074 0.000 2.477 84 K HA 0.500 4.822 4.320 0.004 0.000 0.255 84 K C -1.139 175.385 176.600 -0.127 0.000 0.952 84 K CA -0.594 55.633 56.287 -0.099 0.000 0.826 84 K CB 2.269 34.726 32.500 -0.072 0.000 1.331 84 K HN 0.031 nan 8.250 nan 0.000 0.437 85 L N 1.226 122.344 121.223 -0.174 0.000 2.365 85 L HA 0.455 4.797 4.340 0.004 0.000 0.273 85 L C -0.651 176.126 176.870 -0.154 0.000 1.000 85 L CA -1.060 53.648 54.840 -0.221 0.000 0.819 85 L CB 1.919 43.701 42.059 -0.461 0.000 1.284 85 L HN 0.686 nan 8.230 nan 0.000 0.418 86 c N 5.087 123.584 118.600 -0.171 0.000 2.347 86 c HA 0.745 5.317 4.570 0.004 0.000 0.353 86 c C 0.165 174.093 174.090 -0.270 0.000 1.273 86 c CA -0.405 55.805 56.329 -0.199 0.000 1.861 86 c CB -0.077 42.285 42.510 -0.248 0.000 2.420 86 c HN 0.616 nan 8.230 nan 0.000 0.542 87 V N 4.675 124.464 119.914 -0.209 0.000 2.962 87 V HA 0.690 4.813 4.120 0.004 0.000 0.313 87 V C -0.857 175.123 176.094 -0.190 0.000 1.099 87 V CA -0.906 61.306 62.300 -0.147 0.000 0.971 87 V CB 1.677 33.552 31.823 0.088 0.000 1.028 87 V HN 0.921 nan 8.190 nan 0.000 0.430 88 W N 3.401 124.707 121.300 0.011 0.000 2.322 88 W HA 0.341 5.002 4.660 0.003 0.000 0.307 88 W C 0.527 176.983 176.519 -0.105 0.000 1.220 88 W CA -0.061 57.274 57.345 -0.017 0.000 1.210 88 W CB 1.378 30.846 29.460 0.014 0.000 1.223 88 W HN 1.022 nan 8.180 nan 0.000 0.511 89 N N 1.090 119.785 118.700 -0.007 0.000 2.270 89 N HA -0.149 4.594 4.740 0.004 0.000 0.198 89 N C 0.483 175.953 175.510 -0.067 0.000 1.117 89 N CA 0.102 52.923 53.050 -0.382 0.000 0.845 89 N CB -0.464 37.788 38.487 -0.393 0.000 0.980 89 N HN 0.275 nan 8.380 nan 0.000 0.486 90 N N 0.211 118.960 118.700 0.081 0.000 2.314 90 N HA 0.010 4.753 4.740 0.004 0.000 0.200 90 N C -0.467 175.101 175.510 0.096 0.000 1.135 90 N CA 0.155 53.257 53.050 0.087 0.000 0.835 90 N CB 0.292 38.824 38.487 0.075 0.000 0.989 90 N HN 0.008 nan 8.380 nan 0.000 0.478 91 K N -0.154 120.338 120.400 0.153 0.000 2.395 91 K HA 0.463 4.785 4.320 0.004 0.000 0.247 91 K C -0.892 175.850 176.600 0.237 0.000 0.973 91 K CA -0.424 55.956 56.287 0.154 0.000 0.828 91 K CB 1.955 34.540 32.500 0.141 0.000 1.272 91 K HN -0.116 nan 8.250 nan 0.000 0.439 92 T N 2.912 117.546 114.554 0.132 0.000 2.841 92 T HA 0.411 4.764 4.350 0.004 0.000 0.285 92 T C -2.397 172.318 174.700 0.025 0.000 0.991 92 T CA -1.301 60.842 62.100 0.072 0.000 0.966 92 T CB 1.635 70.521 68.868 0.031 0.000 0.962 92 T HN 0.266 nan 8.240 nan 0.000 0.438 93 P HA 0.160 nan 4.420 nan 0.000 0.270 93 P C -0.136 177.224 177.300 0.100 0.000 1.227 93 P CA -0.378 62.687 63.100 -0.058 0.000 0.788 93 P CB 0.326 31.974 31.700 -0.086 0.000 0.926 94 H N -0.387 118.694 119.070 0.018 0.000 2.948 94 H HA 0.276 4.835 4.556 0.004 0.000 0.351 94 H C 0.374 175.849 175.328 0.244 0.000 1.079 94 H CA -0.162 55.976 56.048 0.150 0.000 1.407 94 H CB -0.213 29.654 29.762 0.175 0.000 1.373 94 H HN 0.404 nan 8.280 nan 0.000 0.605 95 A N 4.460 127.529 122.820 0.415 0.000 2.276 95 A HA 0.393 4.715 4.320 0.004 0.000 0.316 95 A C 0.351 178.172 177.584 0.394 0.000 1.229 95 A CA -0.709 51.566 52.037 0.397 0.000 0.851 95 A CB 0.096 19.342 19.000 0.409 0.000 1.165 95 A HN 0.682 nan 8.150 nan 0.000 0.513 96 I N 2.442 123.177 120.570 0.274 0.000 2.533 96 I HA 0.139 4.312 4.170 0.004 0.000 0.284 96 I C 1.326 177.488 176.117 0.075 0.000 1.109 96 I CA 0.206 61.571 61.300 0.108 0.000 1.412 96 I CB 1.430 39.475 38.000 0.075 0.000 1.396 96 I HN 0.798 nan 8.210 nan 0.000 0.543 97 A N 5.419 128.081 122.820 -0.264 0.000 2.035 97 A HA 0.705 5.028 4.320 0.004 0.000 0.208 97 A C 0.788 178.205 177.584 -0.279 0.000 1.206 97 A CA 0.727 52.455 52.037 -0.515 0.000 0.773 97 A CB 0.290 18.465 19.000 -1.375 0.000 0.878 97 A HN 0.768 nan 8.150 nan 0.000 0.469 98 A N -1.088 121.595 122.820 -0.228 0.000 2.608 98 A HA 0.669 4.991 4.320 0.004 0.000 0.292 98 A C -1.385 176.130 177.584 -0.115 0.000 1.066 98 A CA -0.239 51.712 52.037 -0.143 0.000 0.676 98 A CB 0.623 19.534 19.000 -0.149 0.000 1.277 98 A HN 0.652 nan 8.150 nan 0.000 0.413 99 I N 1.016 121.543 120.570 -0.071 0.000 2.647 99 I HA 0.682 4.855 4.170 0.004 0.000 0.295 99 I C -0.377 175.717 176.117 -0.038 0.000 1.078 99 I CA -0.372 60.895 61.300 -0.054 0.000 1.048 99 I CB 2.285 40.273 38.000 -0.020 0.000 1.239 99 I HN 0.891 nan 8.210 nan 0.000 0.421 100 S N 7.198 122.876 115.700 -0.036 0.000 2.500 100 S HA 0.713 5.185 4.470 0.004 0.000 0.301 100 S C -0.833 173.761 174.600 -0.009 0.000 1.092 100 S CA -0.883 57.303 58.200 -0.023 0.000 1.030 100 S CB 1.795 64.977 63.200 -0.030 0.000 1.031 100 S HN 0.606 nan 8.310 nan 0.000 0.483 101 M N 2.618 122.218 119.600 -0.000 0.000 2.311 101 M HA 0.763 5.246 4.480 0.004 0.000 0.325 101 M C -0.444 175.858 176.300 0.004 0.000 1.061 101 M CA -0.489 54.817 55.300 0.010 0.000 0.957 101 M CB 2.146 34.756 32.600 0.017 0.000 1.646 101 M HN 0.997 nan 8.290 nan 0.000 0.434 102 A N 2.614 125.438 122.820 0.006 0.000 2.594 102 A HA 0.705 5.027 4.320 0.004 0.000 0.295 102 A C -1.250 176.338 177.584 0.007 0.000 1.071 102 A CA -1.038 51.001 52.037 0.003 0.000 0.685 102 A CB 1.295 20.294 19.000 -0.003 0.000 1.285 102 A HN 0.970 nan 8.150 nan 0.000 0.405 103 N N 0.000 118.703 118.700 0.005 0.000 1.763 103 N HA 0.000 4.743 4.740 0.004 0.000 0.220 103 N CA 0.000 53.054 53.050 0.007 0.000 0.885 103 N CB 0.000 38.489 38.487 0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667