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 1bsa_1_C DATA FIRST_RESID 4 DATA SEQUENCE INTFDGVADY LQTYHKLPDN YITKSEAQAL GWVASKGNLA DVAPGKSVGG DATA SEQUENCE DIFSNREGKL PGKSGRTWRE ADINYTSGFR NSDRILYSSD WLIYKTTDHY DATA SEQUENCE QTFTKIR 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.100 176.117 -0.028 0.000 1.063 4 I CA 0.000 61.257 61.300 -0.072 0.000 1.566 4 I CB 0.000 37.939 38.000 -0.101 0.000 1.214 5 N N 2.354 121.038 118.700 -0.027 0.000 2.286 5 N HA 0.090 4.830 4.740 -0.000 0.000 0.245 5 N C -0.429 175.045 175.510 -0.061 0.000 1.363 5 N CA -0.262 52.786 53.050 -0.004 0.000 0.822 5 N CB 0.505 38.946 38.487 -0.076 0.000 1.345 5 N HN 0.560 nan 8.380 nan 0.000 0.494 6 T N -3.199 111.322 114.554 -0.054 0.000 2.943 6 T HA 0.479 4.829 4.350 -0.000 0.000 0.284 6 T C 0.940 175.605 174.700 -0.058 0.000 1.015 6 T CA -0.591 61.455 62.100 -0.090 0.000 1.042 6 T CB 0.707 69.570 68.868 -0.009 0.000 1.055 6 T HN -0.135 nan 8.240 nan 0.000 0.500 7 F N 0.899 120.879 119.950 0.049 0.000 2.046 7 F HA -0.081 4.446 4.527 -0.000 0.000 0.297 7 F C 2.492 178.322 175.800 0.050 0.000 1.123 7 F CA 1.762 59.794 58.000 0.052 0.000 1.199 7 F CB -0.662 38.363 39.000 0.041 0.000 0.972 7 F HN 0.636 nan 8.300 nan 0.000 0.474 8 D N -0.168 120.370 120.400 0.229 0.000 2.104 8 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 8 D C 2.484 178.850 176.300 0.111 0.000 0.994 8 D CA 1.635 55.719 54.000 0.140 0.000 0.830 8 D CB -0.897 39.965 40.800 0.102 0.000 0.959 8 D HN 0.388 nan 8.370 nan 0.000 0.452 9 G N 1.011 109.869 108.800 0.097 0.000 2.446 9 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 9 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 9 G C 1.898 176.865 174.900 0.110 0.000 1.168 9 G CA 0.813 45.966 45.100 0.089 0.000 0.771 9 G HN 0.225 nan 8.290 nan 0.000 0.551 10 V N 1.388 121.356 119.914 0.090 0.000 2.453 10 V HA -0.017 4.103 4.120 -0.000 0.000 0.247 10 V C 3.288 179.435 176.094 0.090 0.000 1.048 10 V CA 1.707 64.049 62.300 0.069 0.000 1.049 10 V CB -0.686 31.148 31.823 0.018 0.000 0.672 10 V HN 0.490 nan 8.190 nan 0.000 0.457 11 A N 0.223 123.114 122.820 0.118 0.000 1.873 11 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 11 A C 2.021 179.648 177.584 0.071 0.000 1.193 11 A CA 2.313 54.422 52.037 0.120 0.000 0.629 11 A CB -0.703 18.381 19.000 0.140 0.000 0.826 11 A HN 0.521 nan 8.150 nan 0.000 0.447 12 D N -2.057 118.381 120.400 0.064 0.000 2.117 12 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 12 D C 1.708 177.978 176.300 -0.050 0.000 0.982 12 D CA 1.414 55.415 54.000 0.001 0.000 0.828 12 D CB -0.424 40.389 40.800 0.022 0.000 0.967 12 D HN 0.590 nan 8.370 nan 0.000 0.464 13 Y N 1.328 121.593 120.300 -0.058 0.000 2.145 13 Y HA -0.151 4.399 4.550 -0.000 0.000 0.286 13 Y C 2.262 178.077 175.900 -0.142 0.000 1.145 13 Y CA 1.305 59.407 58.100 0.003 0.000 1.148 13 Y CB -0.397 38.101 38.460 0.064 0.000 0.981 13 Y HN -0.098 nan 8.280 nan 0.000 0.507 14 L N -0.155 121.078 121.223 0.017 0.000 2.046 14 L HA -0.291 4.048 4.340 -0.000 0.000 0.208 14 L C 2.532 179.029 176.870 -0.622 0.000 1.077 14 L CA 1.734 56.453 54.840 -0.203 0.000 0.747 14 L CB -0.582 41.437 42.059 -0.066 0.000 0.896 14 L HN 0.319 nan 8.230 nan 0.000 0.432 15 Q N -1.089 118.456 119.800 -0.425 0.000 2.167 15 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 15 Q C 2.071 177.701 176.000 -0.617 0.000 0.970 15 Q CA 1.845 57.375 55.803 -0.455 0.000 0.855 15 Q CB -0.017 28.617 28.738 -0.174 0.000 0.911 15 Q HN 0.521 nan 8.270 nan 0.000 0.438 16 T N -0.711 113.393 114.554 -0.750 0.000 2.939 16 T HA -0.034 4.316 4.350 -0.000 0.000 0.254 16 T C 0.786 174.624 174.700 -1.437 0.000 1.041 16 T CA 0.858 62.342 62.100 -1.027 0.000 1.142 16 T CB -0.021 68.180 68.868 -1.112 0.000 0.874 16 T HN 0.254 nan 8.240 nan 0.000 0.452 17 Y N -0.095 119.578 120.300 -1.045 0.000 2.481 17 Y HA 0.293 4.843 4.550 -0.000 0.000 0.247 17 Y C 0.411 175.846 175.900 -0.776 0.000 1.151 17 Y CA -1.124 56.424 58.100 -0.921 0.000 1.238 17 Y CB -0.546 37.343 38.460 -0.951 0.000 1.179 17 Y HN 0.383 nan 8.280 nan 0.000 0.524 18 H N 0.446 119.259 119.070 -0.429 0.000 2.713 18 H HA -0.205 4.351 4.556 -0.000 0.000 0.311 18 H C -0.184 175.182 175.328 0.065 0.000 1.175 18 H CA 0.856 56.627 56.048 -0.460 0.000 1.143 18 H CB -1.662 27.966 29.762 -0.223 0.000 1.434 18 H HN 0.444 nan 8.280 nan 0.000 0.418 19 K N -1.018 119.458 120.400 0.126 0.000 2.625 19 K HA 0.483 4.803 4.320 -0.000 0.000 0.284 19 K C -1.202 175.554 176.600 0.261 0.000 0.984 19 K CA -1.098 55.335 56.287 0.244 0.000 0.865 19 K CB 1.562 34.198 32.500 0.226 0.000 1.468 19 K HN 0.033 nan 8.250 nan 0.000 0.407 20 L N 1.707 123.014 121.223 0.140 0.000 2.453 20 L HA 0.351 4.691 4.340 -0.000 0.000 0.261 20 L C -1.932 174.949 176.870 0.018 0.000 1.179 20 L CA -1.831 53.004 54.840 -0.008 0.000 0.813 20 L CB 0.529 42.490 42.059 -0.164 0.000 1.110 20 L HN 0.578 nan 8.230 nan 0.000 0.466 21 P HA 0.005 nan 4.420 nan 0.000 0.271 21 P C -0.174 177.083 177.300 -0.073 0.000 1.233 21 P CA -0.279 62.493 63.100 -0.546 0.000 0.789 21 P CB 0.467 31.713 31.700 -0.757 0.000 0.951 22 D N 0.478 120.813 120.400 -0.108 0.000 2.265 22 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 22 D C 1.196 177.459 176.300 -0.062 0.000 0.977 22 D CA 1.042 55.017 54.000 -0.042 0.000 0.871 22 D CB -0.329 40.446 40.800 -0.041 0.000 0.925 22 D HN 0.528 nan 8.370 nan 0.000 0.485 23 N N 0.042 118.661 118.700 -0.136 0.000 2.521 23 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 23 N C 0.023 175.303 175.510 -0.383 0.000 1.146 23 N CA 0.148 53.046 53.050 -0.252 0.000 0.893 23 N CB -0.252 38.047 38.487 -0.313 0.000 0.975 23 N HN 0.190 nan 8.380 nan 0.000 0.451 24 Y N 1.035 121.293 120.300 -0.069 0.000 2.376 24 Y HA 0.554 5.104 4.550 -0.000 0.000 0.325 24 Y C 0.696 176.575 175.900 -0.036 0.000 1.199 24 Y CA -1.003 57.066 58.100 -0.051 0.000 1.206 24 Y CB 1.276 39.720 38.460 -0.026 0.000 1.229 24 Y HN -0.056 nan 8.280 nan 0.000 0.480 25 I N -1.595 119.038 120.570 0.106 0.000 2.913 25 I HA 0.613 4.783 4.170 -0.000 0.000 0.302 25 I C -0.259 175.895 176.117 0.062 0.000 1.246 25 I CA -1.181 60.153 61.300 0.056 0.000 1.010 25 I CB 2.108 40.102 38.000 -0.010 0.000 1.259 25 I HN 0.543 nan 8.210 nan 0.000 0.434 26 T N -0.171 114.426 114.554 0.072 0.000 2.788 26 T HA 0.377 4.726 4.350 -0.000 0.000 0.287 26 T C 0.714 175.452 174.700 0.062 0.000 1.007 26 T CA -0.430 61.719 62.100 0.080 0.000 1.005 26 T CB 1.227 70.152 68.868 0.095 0.000 1.012 26 T HN 0.785 nan 8.240 nan 0.000 0.530 27 K N 0.263 120.723 120.400 0.101 0.000 2.148 27 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 27 K C 2.740 179.489 176.600 0.248 0.000 1.050 27 K CA 1.362 57.764 56.287 0.192 0.000 0.942 27 K CB -0.254 32.428 32.500 0.303 0.000 0.724 27 K HN 0.738 nan 8.250 nan 0.000 0.446 28 S N 1.323 117.122 115.700 0.166 0.000 2.368 28 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 28 S C 2.086 176.759 174.600 0.122 0.000 1.029 28 S CA 1.340 59.621 58.200 0.135 0.000 0.988 28 S CB -0.203 63.056 63.200 0.099 0.000 0.838 28 S HN 0.470 nan 8.310 nan 0.000 0.462 29 E N 1.700 121.962 120.200 0.103 0.000 2.107 29 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 29 E C 2.129 178.786 176.600 0.095 0.000 0.982 29 E CA 0.968 57.417 56.400 0.082 0.000 0.809 29 E CB -0.632 29.105 29.700 0.062 0.000 0.756 29 E HN 0.630 nan 8.360 nan 0.000 0.459 30 A N 1.003 123.888 122.820 0.109 0.000 1.897 30 A HA -0.174 4.145 4.320 -0.000 0.000 0.215 30 A C 2.171 179.935 177.584 0.300 0.000 1.181 30 A CA 1.469 53.588 52.037 0.137 0.000 0.620 30 A CB -0.484 18.492 19.000 -0.041 0.000 0.821 30 A HN 0.311 nan 8.150 nan 0.000 0.443 31 Q N -0.438 119.568 119.800 0.343 0.000 2.061 31 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 31 Q C 2.426 178.512 176.000 0.143 0.000 0.984 31 Q CA 1.817 57.767 55.803 0.245 0.000 0.846 31 Q CB -0.449 28.389 28.738 0.166 0.000 0.902 31 Q HN 0.677 nan 8.270 nan 0.000 0.421 32 A N 0.636 123.527 122.820 0.118 0.000 1.892 32 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 32 A C 1.966 179.597 177.584 0.077 0.000 1.188 32 A CA 1.280 53.364 52.037 0.079 0.000 0.631 32 A CB -0.865 18.175 19.000 0.066 0.000 0.822 32 A HN 0.397 nan 8.150 nan 0.000 0.447 33 L N -1.434 119.842 121.223 0.088 0.000 2.549 33 L HA -0.014 4.326 4.340 -0.000 0.000 0.230 33 L C 1.642 178.562 176.870 0.084 0.000 1.162 33 L CA 0.788 55.673 54.840 0.075 0.000 0.834 33 L CB -0.268 41.834 42.059 0.073 0.000 0.947 33 L HN 0.719 nan 8.230 nan 0.000 0.452 34 G N -1.937 106.925 108.800 0.104 0.000 2.154 34 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.186 34 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.186 34 G C -0.224 174.763 174.900 0.146 0.000 1.000 34 G CA -0.308 44.848 45.100 0.094 0.000 0.664 34 G HN 0.264 nan 8.290 nan 0.000 0.513 35 W N 1.753 123.053 121.300 -0.001 0.000 2.308 35 W HA 0.509 5.169 4.660 -0.000 0.000 0.324 35 W C -0.192 176.328 176.519 0.002 0.000 1.387 35 W CA -0.476 56.865 57.345 -0.006 0.000 1.250 35 W CB 0.816 30.271 29.460 -0.008 0.000 1.257 35 W HN 0.356 nan 8.180 nan 0.000 0.554 36 V N 9.225 128.937 119.914 -0.337 0.000 2.357 36 V HA 0.326 4.446 4.120 -0.000 0.000 0.281 36 V C 1.034 176.778 176.094 -0.582 0.000 1.015 36 V CA -0.277 61.760 62.300 -0.438 0.000 0.827 36 V CB 0.215 31.936 31.823 -0.170 0.000 1.018 36 V HN 0.844 nan 8.190 nan 0.000 0.432 37 A N 3.635 125.897 122.820 -0.930 0.000 1.884 37 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 37 A C 2.168 179.739 177.584 -0.021 0.000 1.197 37 A CA 2.676 54.377 52.037 -0.560 0.000 0.637 37 A CB -0.421 18.234 19.000 -0.575 0.000 0.827 37 A HN 0.725 nan 8.150 nan 0.000 0.450 38 S N -0.620 115.071 115.700 -0.014 0.000 2.515 38 S HA 0.096 4.566 4.470 -0.000 0.000 0.231 38 S C 1.976 176.741 174.600 0.274 0.000 0.987 38 S CA 1.381 59.689 58.200 0.181 0.000 0.936 38 S CB -0.160 63.083 63.200 0.072 0.000 0.766 38 S HN 0.844 nan 8.310 nan 0.000 0.528 39 K N 0.933 121.372 120.400 0.065 0.000 2.379 39 K HA 0.461 4.781 4.320 -0.000 0.000 0.194 39 K C 1.278 177.700 176.600 -0.297 0.000 1.031 39 K CA 0.629 56.902 56.287 -0.024 0.000 1.037 39 K CB -1.128 31.348 32.500 -0.040 0.000 0.824 39 K HN 0.578 nan 8.250 nan 0.000 0.516 40 G N 2.371 110.865 108.800 -0.509 0.000 2.305 40 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.287 40 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.287 40 G C 0.353 175.042 174.900 -0.351 0.000 1.036 40 G CA 0.555 45.047 45.100 -1.013 0.000 0.887 40 G HN 0.893 nan 8.290 nan 0.000 0.505 41 N N -0.433 118.234 118.700 -0.055 0.000 2.251 41 N HA 0.208 4.948 4.740 -0.000 0.000 0.217 41 N C 1.705 177.316 175.510 0.168 0.000 1.124 41 N CA 0.279 53.359 53.050 0.050 0.000 0.843 41 N CB 0.101 38.612 38.487 0.039 0.000 1.024 41 N HN 0.447 nan 8.380 nan 0.000 0.501 42 L N 1.038 122.412 121.223 0.251 0.000 2.021 42 L HA -0.079 4.261 4.340 -0.000 0.000 0.215 42 L C 2.037 178.961 176.870 0.089 0.000 1.074 42 L CA 2.113 57.012 54.840 0.099 0.000 0.760 42 L CB -0.852 41.033 42.059 -0.291 0.000 0.889 42 L HN 0.298 nan 8.230 nan 0.000 0.433 43 A N -1.775 121.134 122.820 0.148 0.000 2.239 43 A HA -0.070 4.250 4.320 -0.000 0.000 0.209 43 A C 1.682 179.288 177.584 0.036 0.000 1.171 43 A CA 1.219 53.309 52.037 0.089 0.000 0.768 43 A CB -0.558 18.478 19.000 0.061 0.000 0.790 43 A HN 0.572 nan 8.150 nan 0.000 0.478 44 D N -0.732 119.695 120.400 0.044 0.000 2.338 44 D HA -0.019 4.621 4.640 -0.000 0.000 0.224 44 D C 2.126 178.444 176.300 0.031 0.000 0.967 44 D CA 1.675 55.691 54.000 0.027 0.000 0.896 44 D CB 0.023 40.837 40.800 0.023 0.000 1.028 44 D HN 0.419 nan 8.370 nan 0.000 0.493 45 V N -1.608 118.337 119.914 0.051 0.000 3.174 45 V HA 0.502 4.622 4.120 -0.000 0.000 0.254 45 V C 0.886 177.000 176.094 0.033 0.000 1.120 45 V CA 0.738 63.068 62.300 0.050 0.000 1.114 45 V CB 0.061 31.934 31.823 0.083 0.000 0.756 45 V HN 0.075 nan 8.190 nan 0.000 0.467 46 A N 0.842 123.676 122.820 0.023 0.000 3.409 46 A HA 0.705 5.025 4.320 -0.000 0.000 0.282 46 A C -2.912 174.666 177.584 -0.010 0.000 1.064 46 A CA -1.107 50.928 52.037 -0.003 0.000 0.889 46 A CB 0.016 19.002 19.000 -0.025 0.000 1.251 46 A HN 0.373 nan 8.150 nan 0.000 0.538 47 P HA 0.273 nan 4.420 nan 0.000 0.262 47 P C 1.297 178.574 177.300 -0.038 0.000 1.182 47 P CA 2.257 65.346 63.100 -0.019 0.000 0.761 47 P CB 0.771 32.458 31.700 -0.022 0.000 0.795 48 G N 1.249 110.020 108.800 -0.047 0.000 2.267 48 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.257 48 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.257 48 G C 0.220 175.061 174.900 -0.098 0.000 0.998 48 G CA 0.150 45.206 45.100 -0.074 0.000 0.620 48 G HN 0.515 nan 8.290 nan 0.000 0.529 49 K N 1.176 121.521 120.400 -0.091 0.000 2.185 49 K HA 0.774 5.094 4.320 -0.000 0.000 0.271 49 K C 0.181 176.685 176.600 -0.159 0.000 1.013 49 K CA -0.100 56.096 56.287 -0.152 0.000 0.943 49 K CB 1.443 33.868 32.500 -0.126 0.000 0.998 49 K HN 0.204 nan 8.250 nan 0.000 0.468 50 S N -0.100 115.406 115.700 -0.324 0.000 2.570 50 S HA 0.478 4.948 4.470 -0.000 0.000 0.286 50 S C -1.054 173.383 174.600 -0.271 0.000 1.099 50 S CA -1.028 56.964 58.200 -0.347 0.000 0.913 50 S CB 1.766 64.729 63.200 -0.394 0.000 1.085 50 S HN 0.408 nan 8.310 nan 0.000 0.480 51 V N 0.533 120.276 119.914 -0.286 0.000 2.607 51 V HA 0.995 5.115 4.120 -0.000 0.000 0.289 51 V C 0.203 176.377 176.094 0.133 0.000 1.053 51 V CA 0.294 62.493 62.300 -0.169 0.000 0.996 51 V CB 0.558 32.157 31.823 -0.373 0.000 0.995 51 V HN 1.103 nan 8.190 nan 0.000 0.476 52 G N 1.939 110.866 108.800 0.212 0.000 2.489 52 G HA2 0.655 4.615 3.960 -0.000 0.000 0.291 52 G HA3 0.655 4.615 3.960 -0.000 0.000 0.291 52 G C 0.171 175.173 174.900 0.170 0.000 1.487 52 G CA -0.162 45.066 45.100 0.214 0.000 0.795 52 G HN 2.011 nan 8.290 nan 0.000 0.513 53 G N -0.525 108.381 108.800 0.177 0.000 2.179 53 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 53 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 53 G C -0.040 174.955 174.900 0.158 0.000 0.990 53 G CA 0.401 45.627 45.100 0.209 0.000 0.646 53 G HN 0.810 nan 8.290 nan 0.000 0.517 54 D N 1.022 121.508 120.400 0.143 0.000 2.341 54 D HA 0.345 4.985 4.640 -0.000 0.000 0.245 54 D C 1.132 177.496 176.300 0.107 0.000 1.106 54 D CA -0.200 53.871 54.000 0.120 0.000 0.905 54 D CB 1.060 41.940 40.800 0.133 0.000 1.202 54 D HN 0.080 nan 8.370 nan 0.000 0.426 55 I N 1.547 122.164 120.570 0.078 0.000 2.648 55 I HA -0.040 4.130 4.170 -0.000 0.000 0.284 55 I C 0.185 176.375 176.117 0.122 0.000 1.153 55 I CA 0.194 61.533 61.300 0.066 0.000 1.426 55 I CB -0.084 37.930 38.000 0.023 0.000 1.381 55 I HN 0.232 nan 8.210 nan 0.000 0.571 56 F N 5.828 125.763 119.950 -0.025 0.000 2.375 56 F HA 0.184 4.711 4.527 -0.000 0.000 0.361 56 F C 1.383 177.151 175.800 -0.053 0.000 1.117 56 F CA -0.578 57.387 58.000 -0.057 0.000 1.037 56 F CB 1.389 40.352 39.000 -0.061 0.000 1.192 56 F HN 0.583 nan 8.300 nan 0.000 0.452 57 S N 3.920 119.268 115.700 -0.587 0.000 2.383 57 S HA -0.223 4.247 4.470 -0.000 0.000 0.229 57 S C 1.089 175.429 174.600 -0.433 0.000 1.030 57 S CA 1.454 59.399 58.200 -0.426 0.000 1.002 57 S CB -0.564 62.419 63.200 -0.363 0.000 0.829 57 S HN 0.894 nan 8.310 nan 0.000 0.467 58 N N 0.973 119.232 118.700 -0.737 0.000 2.783 58 N HA -0.154 4.586 4.740 -0.000 0.000 0.247 58 N C 0.379 175.748 175.510 -0.236 0.000 1.089 58 N CA 0.965 53.806 53.050 -0.348 0.000 0.690 58 N CB -1.577 36.816 38.487 -0.156 0.000 0.991 58 N HN 0.760 nan 8.380 nan 0.000 0.552 59 R N -0.028 120.306 120.500 -0.277 0.000 2.200 59 R HA 0.058 4.398 4.340 -0.000 0.000 0.208 59 R C 1.048 177.300 176.300 -0.079 0.000 1.033 59 R CA 0.986 56.996 56.100 -0.150 0.000 1.000 59 R CB 0.016 30.224 30.300 -0.154 0.000 0.906 59 R HN 0.525 nan 8.270 nan 0.000 0.462 60 E N 0.830 121.004 120.200 -0.044 0.000 2.347 60 E HA 0.001 4.350 4.350 -0.000 0.000 0.196 60 E C 0.850 177.458 176.600 0.014 0.000 1.008 60 E CA 0.431 56.839 56.400 0.013 0.000 0.852 60 E CB 0.047 29.782 29.700 0.060 0.000 0.783 60 E HN 0.473 nan 8.360 nan 0.000 0.505 61 G N 2.457 111.248 108.800 -0.014 0.000 2.305 61 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.287 61 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.287 61 G C 0.629 175.501 174.900 -0.046 0.000 1.036 61 G CA 0.879 45.955 45.100 -0.040 0.000 0.887 61 G HN 0.275 nan 8.290 nan 0.000 0.505 62 K N -1.284 119.102 120.400 -0.023 0.000 2.365 62 K HA 0.171 4.491 4.320 -0.000 0.000 0.199 62 K C 1.169 177.639 176.600 -0.217 0.000 1.045 62 K CA 0.517 56.804 56.287 0.000 0.000 0.962 62 K CB 0.147 32.798 32.500 0.252 0.000 0.759 62 K HN 0.494 nan 8.250 nan 0.000 0.469 63 L N 1.764 122.698 121.223 -0.482 0.000 2.334 63 L HA 0.339 4.678 4.340 -0.000 0.000 0.273 63 L C -2.369 174.280 176.870 -0.368 0.000 1.013 63 L CA -2.713 51.642 54.840 -0.808 0.000 0.816 63 L CB 1.250 42.327 42.059 -1.636 0.000 1.278 63 L HN -0.171 nan 8.230 nan 0.000 0.431 64 P HA 0.079 nan 4.420 nan 0.000 0.267 64 P C -0.181 177.268 177.300 0.250 0.000 1.209 64 P CA -0.028 63.114 63.100 0.070 0.000 0.763 64 P CB 0.638 32.405 31.700 0.111 0.000 0.816 65 G N 2.419 111.303 108.800 0.140 0.000 2.502 65 G HA2 0.616 4.575 3.960 -0.000 0.000 0.305 65 G HA3 0.616 4.575 3.960 -0.000 0.000 0.305 65 G C -0.908 174.020 174.900 0.048 0.000 1.190 65 G CA -0.450 44.725 45.100 0.124 0.000 0.933 65 G HN 0.630 nan 8.290 nan 0.000 0.503 66 K N -0.352 120.050 120.400 0.003 0.000 2.636 66 K HA 0.196 4.516 4.320 -0.000 0.000 0.268 66 K C -0.785 175.785 176.600 -0.049 0.000 0.958 66 K CA -0.605 55.664 56.287 -0.029 0.000 0.875 66 K CB 1.183 33.651 32.500 -0.054 0.000 1.382 66 K HN 0.475 nan 8.250 nan 0.000 0.405 67 S N 1.350 117.025 115.700 -0.041 0.000 2.737 67 S HA 0.209 4.679 4.470 -0.000 0.000 0.315 67 S C 1.155 175.716 174.600 -0.065 0.000 1.236 67 S CA 1.703 59.876 58.200 -0.045 0.000 1.093 67 S CB 0.111 63.291 63.200 -0.034 0.000 0.832 67 S HN 0.965 nan 8.310 nan 0.000 0.507 68 G N 3.173 111.931 108.800 -0.070 0.000 2.184 68 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 68 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 68 G C 0.127 174.946 174.900 -0.135 0.000 0.975 68 G CA 0.412 45.459 45.100 -0.088 0.000 0.642 68 G HN 0.772 nan 8.290 nan 0.000 0.536 69 R N 0.883 121.286 120.500 -0.162 0.000 2.340 69 R HA 0.519 4.859 4.340 -0.000 0.000 0.300 69 R C -0.615 175.520 176.300 -0.276 0.000 1.069 69 R CA 0.336 56.271 56.100 -0.275 0.000 0.984 69 R CB 0.457 30.561 30.300 -0.327 0.000 1.003 69 R HN 0.094 nan 8.270 nan 0.000 0.459 70 T N 4.251 118.595 114.554 -0.349 0.000 2.855 70 T HA 0.354 4.704 4.350 -0.000 0.000 0.281 70 T C -1.174 173.290 174.700 -0.393 0.000 1.007 70 T CA -0.312 61.630 62.100 -0.263 0.000 1.009 70 T CB 0.735 69.477 68.868 -0.211 0.000 0.983 70 T HN 0.541 nan 8.240 nan 0.000 0.455 71 W N 1.660 122.858 121.300 -0.171 0.000 2.632 71 W HA 0.667 5.327 4.660 -0.000 0.000 0.328 71 W C 0.420 176.807 176.519 -0.220 0.000 1.044 71 W CA -0.920 56.304 57.345 -0.201 0.000 1.225 71 W CB 1.414 30.824 29.460 -0.083 0.000 1.396 71 W HN 0.339 nan 8.180 nan 0.000 0.499 72 R N 1.433 121.823 120.500 -0.184 0.000 2.837 72 R HA 0.541 4.881 4.340 -0.000 0.000 0.271 72 R C -0.788 175.353 176.300 -0.265 0.000 0.993 72 R CA -1.151 54.754 56.100 -0.326 0.000 0.931 72 R CB 2.589 32.543 30.300 -0.577 0.000 1.206 72 R HN 0.601 nan 8.270 nan 0.000 0.474 73 E N 0.317 120.535 120.200 0.031 0.000 2.392 73 E HA 0.821 5.171 4.350 -0.000 0.000 0.269 73 E C -1.610 175.154 176.600 0.273 0.000 0.924 73 E CA -1.313 55.197 56.400 0.183 0.000 0.784 73 E CB 2.227 32.039 29.700 0.188 0.000 1.292 73 E HN 0.547 nan 8.360 nan 0.000 0.447 74 A N 1.554 124.522 122.820 0.246 0.000 2.520 74 A HA 0.487 4.806 4.320 -0.000 0.000 0.298 74 A C -1.631 176.044 177.584 0.151 0.000 1.051 74 A CA -0.952 51.156 52.037 0.119 0.000 0.690 74 A CB 1.403 20.273 19.000 -0.218 0.000 1.281 74 A HN 0.601 nan 8.150 nan 0.000 0.402 75 D N 1.298 121.818 120.400 0.200 0.000 2.345 75 D HA 0.510 5.150 4.640 -0.000 0.000 0.247 75 D C 0.030 176.409 176.300 0.132 0.000 1.108 75 D CA 0.389 54.465 54.000 0.126 0.000 0.894 75 D CB 0.803 41.637 40.800 0.056 0.000 1.203 75 D HN 0.321 nan 8.370 nan 0.000 0.430 76 I N 2.080 122.628 120.570 -0.037 0.000 2.646 76 I HA 0.201 4.370 4.170 -0.000 0.000 0.299 76 I C 0.474 176.473 176.117 -0.196 0.000 1.036 76 I CA -0.565 60.599 61.300 -0.226 0.000 1.074 76 I CB 1.635 39.169 38.000 -0.777 0.000 1.258 76 I HN 0.353 nan 8.210 nan 0.000 0.430 77 N N 2.203 120.795 118.700 -0.180 0.000 2.828 77 N HA -0.288 4.451 4.740 -0.000 0.000 0.248 77 N C -0.393 175.095 175.510 -0.038 0.000 1.044 77 N CA 0.823 53.804 53.050 -0.116 0.000 0.851 77 N CB -1.664 36.743 38.487 -0.133 0.000 1.136 77 N HN 0.660 nan 8.380 nan 0.000 0.572 78 Y N 1.504 121.739 120.300 -0.110 0.000 2.377 78 Y HA 0.343 4.893 4.550 -0.000 0.000 0.330 78 Y C 1.871 177.713 175.900 -0.097 0.000 1.108 78 Y CA 1.112 59.158 58.100 -0.089 0.000 1.308 78 Y CB 0.742 39.144 38.460 -0.096 0.000 1.216 78 Y HN 0.197 nan 8.280 nan 0.000 0.518 79 T N -0.266 113.746 114.554 -0.904 0.000 3.174 79 T HA 0.364 4.714 4.350 -0.000 0.000 0.252 79 T C 0.037 174.191 174.700 -0.910 0.000 0.984 79 T CA 0.491 62.199 62.100 -0.654 0.000 1.113 79 T CB -0.370 68.299 68.868 -0.330 0.000 1.088 79 T HN 0.670 nan 8.240 nan 0.000 0.442 80 S N -0.778 114.340 115.700 -0.971 0.000 2.587 80 S HA 0.691 5.161 4.470 -0.000 0.000 0.269 80 S C 0.250 174.717 174.600 -0.222 0.000 1.154 80 S CA -0.175 57.696 58.200 -0.548 0.000 0.824 80 S CB 1.188 64.251 63.200 -0.229 0.000 1.118 80 S HN 1.789 nan 8.310 nan 0.000 0.462 81 G N 0.599 109.417 108.800 0.029 0.000 2.508 81 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.220 81 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.220 81 G C -0.745 174.260 174.900 0.174 0.000 1.287 81 G CA -0.400 44.728 45.100 0.046 0.000 0.916 81 G HN 1.099 nan 8.290 nan 0.000 0.574 82 F N 2.013 122.116 119.950 0.254 0.000 2.459 82 F HA 0.513 5.040 4.527 -0.000 0.000 0.346 82 F C 1.822 177.817 175.800 0.325 0.000 1.128 82 F CA 0.046 58.205 58.000 0.264 0.000 1.268 82 F CB 0.562 39.674 39.000 0.187 0.000 1.161 82 F HN 0.465 nan 8.300 nan 0.000 0.583 83 R N 1.983 122.749 120.500 0.443 0.000 2.697 83 R HA -0.027 4.312 4.340 -0.000 0.000 0.265 83 R C 0.258 176.747 176.300 0.315 0.000 1.009 83 R CA -0.193 56.066 56.100 0.265 0.000 1.099 83 R CB 0.089 30.489 30.300 0.167 0.000 0.965 83 R HN 0.717 nan 8.270 nan 0.000 0.428 84 N N -0.299 118.548 118.700 0.246 0.000 2.443 84 N HA -0.019 4.721 4.740 -0.000 0.000 0.294 84 N C 0.430 175.913 175.510 -0.044 0.000 1.289 84 N CA -0.223 52.908 53.050 0.135 0.000 0.966 84 N CB 0.225 38.774 38.487 0.102 0.000 1.122 84 N HN 0.441 nan 8.380 nan 0.000 0.569 85 S N -2.745 112.823 115.700 -0.220 0.000 2.556 85 S HA 0.151 4.621 4.470 -0.000 0.000 0.216 85 S C -0.705 173.631 174.600 -0.439 0.000 0.970 85 S CA -0.550 57.230 58.200 -0.701 0.000 0.912 85 S CB -0.495 62.322 63.200 -0.639 0.000 0.790 85 S HN 0.486 nan 8.310 nan 0.000 0.504 86 D N 2.591 122.879 120.400 -0.187 0.000 2.225 86 D HA 0.502 5.142 4.640 -0.000 0.000 0.248 86 D C 0.034 176.309 176.300 -0.041 0.000 1.096 86 D CA -0.132 53.841 54.000 -0.044 0.000 0.863 86 D CB 0.945 41.750 40.800 0.008 0.000 1.156 86 D HN 0.224 nan 8.370 nan 0.000 0.450 87 R N 1.483 122.022 120.500 0.064 0.000 2.698 87 R HA 0.536 4.876 4.340 -0.000 0.000 0.275 87 R C -0.699 175.804 176.300 0.338 0.000 1.001 87 R CA -0.811 55.359 56.100 0.117 0.000 0.896 87 R CB 2.223 32.537 30.300 0.023 0.000 1.218 87 R HN 0.451 nan 8.270 nan 0.000 0.462 88 I N 2.493 123.257 120.570 0.324 0.000 2.412 88 I HA 0.356 4.525 4.170 -0.000 0.000 0.296 88 I C -0.949 175.390 176.117 0.370 0.000 0.987 88 I CA -0.972 60.575 61.300 0.410 0.000 1.180 88 I CB 1.091 39.313 38.000 0.369 0.000 1.340 88 I HN 0.264 nan 8.210 nan 0.000 0.455 89 L N 8.401 129.849 121.223 0.375 0.000 2.333 89 L HA 0.451 4.791 4.340 -0.000 0.000 0.280 89 L C -1.242 175.976 176.870 0.582 0.000 1.004 89 L CA -0.681 54.333 54.840 0.290 0.000 0.820 89 L CB 1.347 43.351 42.059 -0.092 0.000 1.247 89 L HN 0.585 nan 8.230 nan 0.000 0.416 90 Y N 0.686 121.261 120.300 0.458 0.000 2.421 90 Y HA 0.639 5.189 4.550 -0.000 0.000 0.339 90 Y C -0.005 175.919 175.900 0.039 0.000 0.996 90 Y CA -1.274 57.032 58.100 0.344 0.000 1.046 90 Y CB 1.068 39.706 38.460 0.296 0.000 1.226 90 Y HN 0.564 nan 8.280 nan 0.000 0.445 91 S N 0.937 116.335 115.700 -0.504 0.000 2.669 91 S HA 0.248 4.718 4.470 -0.000 0.000 0.270 91 S C 1.019 175.115 174.600 -0.840 0.000 1.225 91 S CA -0.140 57.420 58.200 -1.067 0.000 0.991 91 S CB 1.154 63.446 63.200 -1.514 0.000 0.987 91 S HN 1.029 nan 8.310 nan 0.000 0.552 92 S N 0.142 115.352 115.700 -0.818 0.000 2.442 92 S HA -0.144 4.326 4.470 -0.000 0.000 0.236 92 S C 0.868 174.924 174.600 -0.907 0.000 1.007 92 S CA 1.026 58.760 58.200 -0.777 0.000 0.965 92 S CB -0.758 62.157 63.200 -0.476 0.000 0.773 92 S HN 0.900 nan 8.310 nan 0.000 0.504 93 D N -0.873 119.092 120.400 -0.726 0.000 2.402 93 D HA 0.040 4.680 4.640 -0.000 0.000 0.216 93 D C -0.308 175.845 176.300 -0.246 0.000 1.128 93 D CA -0.644 53.095 54.000 -0.434 0.000 0.833 93 D CB -1.273 39.382 40.800 -0.242 0.000 0.971 93 D HN 0.629 nan 8.370 nan 0.000 0.503 94 W N 0.561 121.840 121.300 -0.036 0.000 4.706 94 W HA -0.225 4.435 4.660 -0.000 0.000 0.366 94 W C -0.537 176.028 176.519 0.075 0.000 1.382 94 W CA -0.440 56.936 57.345 0.052 0.000 0.832 94 W CB -2.511 26.994 29.460 0.075 0.000 2.504 94 W HN 0.024 nan 8.180 nan 0.000 1.403 95 L N 1.937 123.242 121.223 0.136 0.000 2.350 95 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 95 L C 0.961 178.103 176.870 0.452 0.000 1.099 95 L CA -0.853 54.155 54.840 0.281 0.000 0.808 95 L CB 0.368 42.649 42.059 0.370 0.000 1.149 95 L HN -0.086 nan 8.230 nan 0.000 0.442 96 I N 2.408 123.244 120.570 0.443 0.000 2.436 96 I HA 0.418 4.588 4.170 -0.000 0.000 0.289 96 I C -0.803 175.500 176.117 0.311 0.000 1.010 96 I CA -0.460 61.110 61.300 0.450 0.000 1.098 96 I CB 1.583 39.763 38.000 0.300 0.000 1.266 96 I HN 0.465 nan 8.210 nan 0.000 0.434 97 Y N 4.391 124.842 120.300 0.251 0.000 2.605 97 Y HA 0.557 5.107 4.550 -0.000 0.000 0.343 97 Y C -0.096 175.903 175.900 0.164 0.000 1.036 97 Y CA -0.962 57.228 58.100 0.151 0.000 1.065 97 Y CB 2.273 40.752 38.460 0.033 0.000 1.288 97 Y HN 0.492 nan 8.280 nan 0.000 0.481 98 K N -0.767 119.770 120.400 0.227 0.000 2.482 98 K HA 0.837 5.156 4.320 -0.000 0.000 0.257 98 K C -1.390 175.262 176.600 0.087 0.000 0.969 98 K CA -0.952 55.395 56.287 0.100 0.000 0.842 98 K CB 2.476 34.695 32.500 -0.468 0.000 1.359 98 K HN 0.514 nan 8.250 nan 0.000 0.441 99 T N -0.104 114.457 114.554 0.012 0.000 2.912 99 T HA 0.384 4.734 4.350 -0.000 0.000 0.299 99 T C -0.248 174.375 174.700 -0.128 0.000 1.052 99 T CA -0.296 61.669 62.100 -0.226 0.000 0.996 99 T CB 1.496 70.006 68.868 -0.597 0.000 1.070 99 T HN 0.818 nan 8.240 nan 0.000 0.465 100 T N -0.278 114.171 114.554 -0.175 0.000 3.111 100 T HA 0.265 4.615 4.350 -0.000 0.000 0.284 100 T C -0.040 174.559 174.700 -0.168 0.000 0.983 100 T CA -0.044 61.997 62.100 -0.099 0.000 0.900 100 T CB -0.044 68.809 68.868 -0.024 0.000 1.132 100 T HN 0.618 nan 8.240 nan 0.000 0.531 101 D N 0.232 120.492 120.400 -0.233 0.000 2.952 101 D HA 0.120 4.760 4.640 -0.000 0.000 0.373 101 D C -0.064 176.152 176.300 -0.139 0.000 1.360 101 D CA -0.701 53.199 54.000 -0.167 0.000 0.788 101 D CB -1.108 39.629 40.800 -0.105 0.000 1.192 101 D HN 0.334 nan 8.370 nan 0.000 0.462 102 H N 0.841 119.734 119.070 -0.294 0.000 2.677 102 H HA -0.246 4.310 4.556 -0.000 0.000 0.321 102 H C -0.317 174.835 175.328 -0.293 0.000 1.171 102 H CA 1.168 56.987 56.048 -0.382 0.000 1.139 102 H CB -1.911 27.804 29.762 -0.079 0.000 1.515 102 H HN 0.487 nan 8.280 nan 0.000 0.423 103 Y N -3.004 117.209 120.300 -0.145 0.000 4.490 103 Y HA -0.349 4.201 4.550 -0.000 0.000 0.233 103 Y C 1.678 177.384 175.900 -0.324 0.000 1.101 103 Y CA 1.233 59.137 58.100 -0.327 0.000 2.010 103 Y CB -2.245 36.335 38.460 0.200 0.000 1.622 103 Y HN 0.492 nan 8.280 nan 0.000 0.675 104 Q N 0.180 119.854 119.800 -0.211 0.000 2.096 104 Q HA 0.011 4.351 4.340 -0.000 0.000 0.197 104 Q C 1.119 177.011 176.000 -0.179 0.000 0.964 104 Q CA 1.571 57.311 55.803 -0.104 0.000 0.838 104 Q CB 0.333 29.045 28.738 -0.042 0.000 0.906 104 Q HN 0.620 nan 8.270 nan 0.000 0.444 105 T N -2.274 112.069 114.554 -0.353 0.000 2.909 105 T HA 0.638 4.988 4.350 -0.000 0.000 0.299 105 T C -0.944 173.427 174.700 -0.547 0.000 1.073 105 T CA -0.821 61.117 62.100 -0.270 0.000 0.999 105 T CB 1.318 70.115 68.868 -0.118 0.000 1.098 105 T HN -0.043 nan 8.240 nan 0.000 0.477 106 F N 0.157 120.118 119.950 0.019 0.000 2.576 106 F HA 0.700 5.227 4.527 -0.000 0.000 0.313 106 F C 0.329 176.190 175.800 0.100 0.000 1.078 106 F CA -0.735 57.298 58.000 0.056 0.000 0.921 106 F CB 2.914 41.954 39.000 0.067 0.000 1.232 106 F HN 0.651 nan 8.300 nan 0.000 0.459 107 T N 1.603 116.300 114.554 0.237 0.000 2.861 107 T HA 0.275 4.625 4.350 -0.000 0.000 0.287 107 T C -0.785 173.826 174.700 -0.149 0.000 1.003 107 T CA -0.986 61.144 62.100 0.051 0.000 0.977 107 T CB 1.712 70.539 68.868 -0.068 0.000 0.996 107 T HN 0.515 nan 8.240 nan 0.000 0.448 108 K N 3.141 123.278 120.400 -0.438 0.000 2.298 108 K HA 0.320 4.640 4.320 -0.000 0.000 0.280 108 K C 0.677 177.036 176.600 -0.402 0.000 1.032 108 K CA -0.294 55.431 56.287 -0.937 0.000 0.958 108 K CB 0.315 32.246 32.500 -0.948 0.000 0.978 108 K HN 0.752 nan 8.250 nan 0.000 0.472 109 I N -0.209 120.192 120.570 -0.281 0.000 4.288 109 I HA 0.288 4.458 4.170 -0.000 0.000 0.331 109 I C 0.122 176.204 176.117 -0.057 0.000 1.322 109 I CA -0.651 60.572 61.300 -0.127 0.000 1.149 109 I CB 0.403 38.346 38.000 -0.095 0.000 1.112 109 I HN 0.308 nan 8.210 nan 0.000 0.403 110 R N 0.000 120.475 120.500 -0.041 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.112 56.100 0.021 0.000 0.921 110 R CB 0.000 30.347 30.300 0.079 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535