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 1x8d_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIRKAFVMQV NPDAHEEYQR RHNPIWPELE AVLKSHGAHN YAIYLDKARN DATA SEQUENCE LLFAMVEIES EERWNAVAST DVCQRWWKYM TDVMPANPDN SPVSSELQEV DATA SEQUENCE FYLP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.230 176.300 -0.117 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.111 0.000 1.302 2 I N 1.991 122.500 120.570 -0.101 0.000 2.598 2 I HA 0.133 4.302 4.170 -0.002 0.000 0.284 2 I C 0.135 176.165 176.117 -0.145 0.000 1.140 2 I CA 0.244 61.475 61.300 -0.116 0.000 1.420 2 I CB 0.208 38.153 38.000 -0.091 0.000 1.387 2 I HN 0.423 nan 8.210 nan 0.000 0.553 3 R N 6.700 127.104 120.500 -0.160 0.000 2.207 3 R HA 0.400 4.739 4.340 -0.002 0.000 0.334 3 R C -0.661 175.562 176.300 -0.128 0.000 1.013 3 R CA -0.647 55.360 56.100 -0.155 0.000 0.858 3 R CB 1.084 31.272 30.300 -0.187 0.000 1.094 3 R HN 0.511 nan 8.270 nan 0.000 0.457 4 K N 1.626 121.936 120.400 -0.150 0.000 2.207 4 K HA 0.629 4.948 4.320 -0.002 0.000 0.255 4 K C -0.941 175.668 176.600 0.015 0.000 0.941 4 K CA -0.610 55.620 56.287 -0.094 0.000 0.825 4 K CB 2.250 34.608 32.500 -0.237 0.000 1.119 4 K HN 0.559 nan 8.250 nan 0.000 0.430 5 A N 2.918 125.813 122.820 0.125 0.000 2.449 5 A HA 0.816 5.135 4.320 -0.002 0.000 0.302 5 A C -1.324 176.449 177.584 0.314 0.000 1.048 5 A CA -0.737 51.377 52.037 0.128 0.000 0.708 5 A CB 0.616 19.654 19.000 0.064 0.000 1.274 5 A HN 0.654 nan 8.150 nan 0.000 0.410 6 F N -0.157 119.869 119.950 0.126 0.000 2.686 6 F HA 0.809 5.335 4.527 -0.002 0.000 0.311 6 F C -1.043 174.851 175.800 0.156 0.000 1.128 6 F CA -1.430 56.651 58.000 0.135 0.000 0.946 6 F CB 1.326 40.407 39.000 0.134 0.000 1.336 6 F HN 0.608 nan 8.300 nan 0.000 0.457 7 V N 2.984 123.040 119.914 0.236 0.000 2.680 7 V HA 0.770 4.889 4.120 -0.002 0.000 0.309 7 V C -1.024 175.084 176.094 0.023 0.000 1.052 7 V CA -0.668 61.632 62.300 -0.000 0.000 0.908 7 V CB 1.952 33.711 31.823 -0.107 0.000 1.001 7 V HN 0.919 nan 8.190 nan 0.000 0.431 8 M N 4.279 123.826 119.600 -0.089 0.000 2.788 8 M HA 0.612 5.091 4.480 -0.002 0.000 0.291 8 M C -1.007 175.184 176.300 -0.183 0.000 1.213 8 M CA -0.797 54.467 55.300 -0.060 0.000 0.768 8 M CB 2.458 35.080 32.600 0.038 0.000 1.766 8 M HN 0.568 nan 8.290 nan 0.000 0.460 9 Q N 0.199 119.904 119.800 -0.159 0.000 2.399 9 Q HA 0.781 5.120 4.340 -0.002 0.000 0.276 9 Q C -1.708 174.161 176.000 -0.219 0.000 1.098 9 Q CA -0.863 54.827 55.803 -0.187 0.000 0.827 9 Q CB 3.519 32.182 28.738 -0.126 0.000 1.386 9 Q HN 0.500 nan 8.270 nan 0.000 0.443 10 V N 0.997 120.775 119.914 -0.227 0.000 2.962 10 V HA 0.385 4.504 4.120 -0.002 0.000 0.313 10 V C -1.254 174.799 176.094 -0.069 0.000 1.099 10 V CA -0.725 61.439 62.300 -0.226 0.000 0.971 10 V CB 2.310 33.890 31.823 -0.405 0.000 1.028 10 V HN 0.829 nan 8.190 nan 0.000 0.430 11 N N 6.699 125.385 118.700 -0.023 0.000 2.492 11 N HA 0.223 4.963 4.740 -0.002 0.000 0.260 11 N C -1.785 173.754 175.510 0.049 0.000 1.215 11 N CA -0.748 52.304 53.050 0.003 0.000 0.923 11 N CB 1.091 39.572 38.487 -0.010 0.000 1.092 11 N HN 0.583 nan 8.380 nan 0.000 0.448 12 P HA -0.183 nan 4.420 nan 0.000 0.219 12 P C 0.147 177.295 177.300 -0.252 0.000 1.146 12 P CA 1.463 64.507 63.100 -0.093 0.000 0.808 12 P CB 0.145 31.802 31.700 -0.071 0.000 0.779 13 D N -0.994 119.331 120.400 -0.124 0.000 2.368 13 D HA 0.184 4.823 4.640 -0.002 0.000 0.218 13 D C 1.019 177.287 176.300 -0.054 0.000 1.112 13 D CA -0.275 53.657 54.000 -0.113 0.000 0.834 13 D CB -0.219 40.541 40.800 -0.067 0.000 0.953 13 D HN 0.113 nan 8.370 nan 0.000 0.505 14 A N -0.235 122.588 122.820 0.005 0.000 2.589 14 A HA 0.192 4.511 4.320 -0.002 0.000 0.283 14 A C 0.868 178.577 177.584 0.208 0.000 1.187 14 A CA -0.373 51.716 52.037 0.086 0.000 0.957 14 A CB -0.289 18.754 19.000 0.071 0.000 1.175 14 A HN 0.030 nan 8.150 nan 0.000 0.532 15 H N 0.591 119.674 119.070 0.022 0.000 2.289 15 H HA -0.183 4.373 4.556 -0.001 0.000 0.296 15 H C 1.884 177.267 175.328 0.091 0.000 1.091 15 H CA 2.049 58.120 56.048 0.037 0.000 1.274 15 H CB -0.100 29.671 29.762 0.013 0.000 1.364 15 H HN 0.728 nan 8.280 nan 0.000 0.490 16 E N 0.185 120.507 120.200 0.204 0.000 2.077 16 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 16 E C 2.110 178.790 176.600 0.132 0.000 0.989 16 E CA 1.205 57.690 56.400 0.141 0.000 0.800 16 E CB 0.160 29.916 29.700 0.092 0.000 0.746 16 E HN 0.344 nan 8.360 nan 0.000 0.452 17 E N -0.281 119.992 120.200 0.122 0.000 2.150 17 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 17 E C 1.772 178.440 176.600 0.115 0.000 0.985 17 E CA 1.140 57.596 56.400 0.093 0.000 0.814 17 E CB -0.498 29.235 29.700 0.055 0.000 0.752 17 E HN 0.458 nan 8.360 nan 0.000 0.466 18 Y N 0.905 121.238 120.300 0.054 0.000 2.114 18 Y HA -0.211 4.338 4.550 -0.002 0.000 0.284 18 Y C 2.447 178.462 175.900 0.191 0.000 1.143 18 Y CA 2.455 60.609 58.100 0.091 0.000 1.135 18 Y CB -0.352 38.136 38.460 0.046 0.000 0.980 18 Y HN 0.143 nan 8.280 nan 0.000 0.499 19 Q N 0.313 120.270 119.800 0.261 0.000 2.061 19 Q HA -0.287 4.052 4.340 -0.002 0.000 0.204 19 Q C 2.552 178.619 176.000 0.111 0.000 0.984 19 Q CA 1.977 57.875 55.803 0.159 0.000 0.846 19 Q CB -0.315 28.504 28.738 0.135 0.000 0.902 19 Q HN 0.474 nan 8.270 nan 0.000 0.421 20 R N 0.126 120.684 120.500 0.097 0.000 2.091 20 R HA -0.153 4.186 4.340 -0.002 0.000 0.238 20 R C 2.097 178.440 176.300 0.071 0.000 1.136 20 R CA 1.704 57.852 56.100 0.079 0.000 0.959 20 R CB -0.062 30.283 30.300 0.075 0.000 0.856 20 R HN 0.240 nan 8.270 nan 0.000 0.437 21 R N -1.067 119.453 120.500 0.034 0.000 2.285 21 R HA -0.102 4.237 4.340 -0.002 0.000 0.213 21 R C 0.786 177.028 176.300 -0.096 0.000 1.068 21 R CA 1.086 57.175 56.100 -0.017 0.000 1.004 21 R CB -0.088 30.102 30.300 -0.184 0.000 0.873 21 R HN 0.457 nan 8.270 nan 0.000 0.467 22 H N -0.985 118.060 119.070 -0.042 0.000 2.542 22 H HA 0.247 4.801 4.556 -0.002 0.000 0.283 22 H C -0.356 174.945 175.328 -0.046 0.000 1.059 22 H CA -0.092 55.920 56.048 -0.061 0.000 1.162 22 H CB 0.439 30.106 29.762 -0.159 0.000 1.539 22 H HN 0.002 nan 8.280 nan 0.000 0.543 23 N N 2.269 121.013 118.700 0.074 0.000 2.752 23 N HA 0.139 4.878 4.740 -0.002 0.000 0.260 23 N C -2.649 172.892 175.510 0.050 0.000 1.562 23 N CA -0.660 52.420 53.050 0.051 0.000 0.788 23 N CB 2.176 40.693 38.487 0.050 0.000 1.192 23 N HN 0.318 nan 8.380 nan 0.000 0.503 24 P HA 0.522 nan 4.420 nan 0.000 0.286 24 P C 0.326 177.636 177.300 0.018 0.000 1.292 24 P CA -0.615 62.499 63.100 0.025 0.000 0.842 24 P CB 1.638 33.350 31.700 0.019 0.000 1.207 25 I N -3.490 117.033 120.570 -0.078 0.000 3.021 25 I HA 0.317 4.486 4.170 -0.002 0.000 0.303 25 I C 0.063 176.140 176.117 -0.068 0.000 1.044 25 I CA -1.080 60.075 61.300 -0.241 0.000 1.266 25 I CB 0.117 37.759 38.000 -0.596 0.000 1.447 25 I HN 0.178 nan 8.210 nan 0.000 0.593 26 W N 2.074 123.251 121.300 -0.205 0.000 2.257 26 W HA 0.184 4.843 4.660 -0.002 0.000 0.337 26 W C -1.808 174.610 176.519 -0.168 0.000 1.321 26 W CA -1.643 55.621 57.345 -0.135 0.000 1.267 26 W CB -0.996 28.402 29.460 -0.103 0.000 1.187 26 W HN 0.443 nan 8.180 nan 0.000 0.565 27 P HA -0.214 nan 4.420 nan 0.000 0.218 27 P C 1.498 178.806 177.300 0.013 0.000 1.149 27 P CA 2.363 65.479 63.100 0.027 0.000 0.817 27 P CB 0.184 31.890 31.700 0.012 0.000 0.785 28 E N -0.615 119.607 120.200 0.037 0.000 2.204 28 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 28 E C 1.805 178.406 176.600 0.001 0.000 0.989 28 E CA 0.755 57.165 56.400 0.017 0.000 0.824 28 E CB -1.015 28.690 29.700 0.008 0.000 0.756 28 E HN 0.151 nan 8.360 nan 0.000 0.477 29 L N 1.416 122.632 121.223 -0.013 0.000 2.162 29 L HA -0.005 4.334 4.340 -0.002 0.000 0.205 29 L C 2.351 179.110 176.870 -0.184 0.000 1.086 29 L CA 1.831 56.566 54.840 -0.176 0.000 0.778 29 L CB -0.316 41.457 42.059 -0.477 0.000 0.928 29 L HN 0.175 nan 8.230 nan 0.000 0.446 30 E N -0.269 119.843 120.200 -0.146 0.000 2.051 30 E HA -0.252 4.097 4.350 -0.002 0.000 0.192 30 E C 2.100 178.674 176.600 -0.045 0.000 0.991 30 E CA 1.260 57.601 56.400 -0.098 0.000 0.799 30 E CB -0.172 29.485 29.700 -0.072 0.000 0.748 30 E HN 0.593 nan 8.360 nan 0.000 0.449 31 A N 0.418 123.220 122.820 -0.031 0.000 1.940 31 A HA -0.158 4.161 4.320 -0.002 0.000 0.219 31 A C 2.380 179.976 177.584 0.019 0.000 1.176 31 A CA 1.543 53.577 52.037 -0.006 0.000 0.631 31 A CB -0.601 18.396 19.000 -0.005 0.000 0.814 31 A HN 0.246 nan 8.150 nan 0.000 0.446 32 V N -0.050 119.864 119.914 0.000 0.000 2.379 32 V HA -0.215 3.905 4.120 -0.002 0.000 0.245 32 V C 2.552 178.695 176.094 0.081 0.000 1.044 32 V CA 1.770 64.093 62.300 0.038 0.000 1.036 32 V CB -0.692 31.066 31.823 -0.107 0.000 0.664 32 V HN 0.570 nan 8.190 nan 0.000 0.453 33 L N -0.443 120.781 121.223 0.002 0.000 1.989 33 L HA -0.175 4.164 4.340 -0.002 0.000 0.211 33 L C 2.763 179.704 176.870 0.120 0.000 1.071 33 L CA 1.498 56.387 54.840 0.082 0.000 0.749 33 L CB -0.697 41.437 42.059 0.124 0.000 0.890 33 L HN 0.238 nan 8.230 nan 0.000 0.431 34 K N -0.314 120.115 120.400 0.049 0.000 2.026 34 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 34 K C 2.327 178.938 176.600 0.017 0.000 1.048 34 K CA 1.619 57.897 56.287 -0.016 0.000 0.929 34 K CB -0.772 31.710 32.500 -0.030 0.000 0.713 34 K HN 0.204 nan 8.250 nan 0.000 0.439 35 S N 0.805 116.544 115.700 0.065 0.000 2.387 35 S HA -0.190 4.279 4.470 -0.002 0.000 0.230 35 S C 1.247 175.838 174.600 -0.014 0.000 1.035 35 S CA 1.258 59.478 58.200 0.034 0.000 1.014 35 S CB -0.221 63.015 63.200 0.060 0.000 0.836 35 S HN 0.401 nan 8.310 nan 0.000 0.466 36 H N 0.217 119.295 119.070 0.014 0.000 2.567 36 H HA 0.414 4.969 4.556 -0.001 0.000 0.294 36 H C 1.371 176.764 175.328 0.109 0.000 1.050 36 H CA 0.200 56.276 56.048 0.048 0.000 1.168 36 H CB -0.298 29.478 29.762 0.023 0.000 1.422 36 H HN 0.480 nan 8.280 nan 0.000 0.562 37 G N -0.067 108.819 108.800 0.144 0.000 2.160 37 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.244 37 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.244 37 G C 0.259 175.251 174.900 0.153 0.000 1.022 37 G CA 0.116 45.307 45.100 0.151 0.000 0.741 37 G HN 0.705 nan 8.290 nan 0.000 0.508 38 A N -0.144 122.713 122.820 0.061 0.000 2.310 38 A HA 0.862 5.181 4.320 -0.002 0.000 0.299 38 A C -0.080 177.371 177.584 -0.221 0.000 1.147 38 A CA -0.178 51.897 52.037 0.063 0.000 0.818 38 A CB 0.795 19.964 19.000 0.281 0.000 1.096 38 A HN 0.723 nan 8.150 nan 0.000 0.495 39 H N -0.200 118.901 119.070 0.053 0.000 2.961 39 H HA 0.396 4.951 4.556 -0.002 0.000 0.371 39 H C -0.188 175.178 175.328 0.063 0.000 1.190 39 H CA -0.436 55.649 56.048 0.062 0.000 1.138 39 H CB 0.956 30.737 29.762 0.032 0.000 1.816 39 H HN 0.895 nan 8.280 nan 0.000 0.551 40 N N 0.308 119.137 118.700 0.213 0.000 2.714 40 N HA -0.283 4.456 4.740 -0.002 0.000 0.252 40 N C -1.081 174.548 175.510 0.197 0.000 1.014 40 N CA 0.046 53.197 53.050 0.168 0.000 0.735 40 N CB -0.662 37.904 38.487 0.132 0.000 0.924 40 N HN 0.331 nan 8.380 nan 0.000 0.540 41 Y N 1.409 121.746 120.300 0.061 0.000 2.587 41 Y HA 0.425 4.974 4.550 -0.002 0.000 0.344 41 Y C 0.319 176.235 175.900 0.027 0.000 1.061 41 Y CA -0.936 57.201 58.100 0.061 0.000 1.370 41 Y CB -0.113 38.410 38.460 0.105 0.000 1.163 41 Y HN 0.258 nan 8.280 nan 0.000 0.527 42 A N 7.135 130.167 122.820 0.353 0.000 2.401 42 A HA 0.843 5.162 4.320 -0.002 0.000 0.310 42 A C -1.319 176.263 177.584 -0.005 0.000 1.075 42 A CA -0.785 51.281 52.037 0.047 0.000 0.746 42 A CB 1.090 20.114 19.000 0.041 0.000 1.277 42 A HN 0.667 nan 8.150 nan 0.000 0.425 43 I N 1.299 121.694 120.570 -0.291 0.000 2.534 43 I HA 0.379 4.548 4.170 -0.002 0.000 0.288 43 I C -1.597 174.291 176.117 -0.381 0.000 1.077 43 I CA -0.345 60.842 61.300 -0.188 0.000 1.051 43 I CB 1.935 39.860 38.000 -0.125 0.000 1.234 43 I HN 0.664 nan 8.210 nan 0.000 0.425 44 Y N 5.582 125.900 120.300 0.031 0.000 2.429 44 Y HA 0.550 5.099 4.550 -0.002 0.000 0.342 44 Y C -0.335 175.572 175.900 0.012 0.000 1.004 44 Y CA -0.959 57.165 58.100 0.040 0.000 1.075 44 Y CB 1.822 40.327 38.460 0.074 0.000 1.214 44 Y HN 0.355 nan 8.280 nan 0.000 0.455 45 L N 3.698 124.983 121.223 0.104 0.000 2.275 45 L HA 0.424 4.763 4.340 -0.002 0.000 0.288 45 L C -0.621 176.253 176.870 0.008 0.000 1.046 45 L CA -0.281 54.533 54.840 -0.044 0.000 0.805 45 L CB 0.795 42.771 42.059 -0.138 0.000 1.193 45 L HN 0.602 nan 8.230 nan 0.000 0.426 46 D N 4.144 124.527 120.400 -0.029 0.000 2.467 46 D HA 0.164 4.803 4.640 -0.002 0.000 0.220 46 D C 0.603 176.869 176.300 -0.056 0.000 1.103 46 D CA -0.115 53.907 54.000 0.038 0.000 0.886 46 D CB 0.922 41.796 40.800 0.123 0.000 1.025 46 D HN 0.631 nan 8.370 nan 0.000 0.514 47 K N 2.040 122.426 120.400 -0.025 0.000 2.057 47 K HA -0.097 4.222 4.320 -0.002 0.000 0.207 47 K C 1.775 178.467 176.600 0.152 0.000 1.049 47 K CA 1.205 57.521 56.287 0.048 0.000 0.931 47 K CB 0.102 32.681 32.500 0.132 0.000 0.714 47 K HN 0.387 nan 8.250 nan 0.000 0.440 48 A N 1.472 124.344 122.820 0.087 0.000 2.015 48 A HA -0.108 4.211 4.320 -0.002 0.000 0.219 48 A C 1.811 179.430 177.584 0.058 0.000 1.163 48 A CA 1.094 53.174 52.037 0.072 0.000 0.646 48 A CB -0.138 18.893 19.000 0.052 0.000 0.806 48 A HN 0.199 nan 8.150 nan 0.000 0.448 49 R N -1.503 119.022 120.500 0.043 0.000 2.365 49 R HA 0.101 4.440 4.340 -0.002 0.000 0.223 49 R C -0.359 175.931 176.300 -0.017 0.000 0.899 49 R CA 0.147 56.257 56.100 0.016 0.000 1.059 49 R CB 0.238 30.550 30.300 0.020 0.000 1.086 49 R HN 0.415 nan 8.270 nan 0.000 0.522 50 N N 1.042 119.735 118.700 -0.013 0.000 2.758 50 N HA -0.164 4.575 4.740 -0.002 0.000 0.248 50 N C -1.064 174.343 175.510 -0.172 0.000 1.076 50 N CA 0.973 53.994 53.050 -0.049 0.000 0.696 50 N CB -1.307 37.193 38.487 0.021 0.000 0.979 50 N HN 0.247 nan 8.380 nan 0.000 0.550 51 L N -0.046 121.034 121.223 -0.238 0.000 2.342 51 L HA 0.611 4.950 4.340 -0.002 0.000 0.271 51 L C 0.256 176.853 176.870 -0.456 0.000 1.008 51 L CA -0.802 53.806 54.840 -0.387 0.000 0.818 51 L CB 1.750 43.504 42.059 -0.510 0.000 1.296 51 L HN -0.057 nan 8.230 nan 0.000 0.427 52 L N 2.464 123.382 121.223 -0.508 0.000 2.343 52 L HA 0.487 4.826 4.340 -0.002 0.000 0.278 52 L C -1.141 175.498 176.870 -0.385 0.000 0.996 52 L CA -0.197 54.423 54.840 -0.368 0.000 0.831 52 L CB 1.441 43.309 42.059 -0.318 0.000 1.232 52 L HN 0.363 nan 8.230 nan 0.000 0.413 53 F N 2.337 122.271 119.950 -0.026 0.000 2.404 53 F HA 0.689 5.215 4.527 -0.002 0.000 0.354 53 F C 0.557 176.343 175.800 -0.022 0.000 1.122 53 F CA -0.486 57.497 58.000 -0.027 0.000 1.080 53 F CB 1.745 40.748 39.000 0.005 0.000 1.131 53 F HN 0.470 nan 8.300 nan 0.000 0.471 54 A N 4.436 127.214 122.820 -0.070 0.000 2.380 54 A HA 0.933 5.252 4.320 -0.002 0.000 0.315 54 A C -1.169 176.272 177.584 -0.238 0.000 1.101 54 A CA -0.733 51.173 52.037 -0.218 0.000 0.771 54 A CB 1.762 20.384 19.000 -0.630 0.000 1.287 54 A HN 0.697 nan 8.150 nan 0.000 0.436 55 M N 2.124 121.700 119.600 -0.041 0.000 2.322 55 M HA 0.680 5.159 4.480 -0.002 0.000 0.286 55 M C -2.126 174.159 176.300 -0.026 0.000 1.111 55 M CA -0.940 54.346 55.300 -0.023 0.000 0.941 55 M CB 1.393 34.032 32.600 0.065 0.000 1.671 55 M HN 1.278 nan 8.290 nan 0.000 0.470 56 V N 3.863 123.680 119.914 -0.162 0.000 2.932 56 V HA 0.651 4.770 4.120 -0.002 0.000 0.307 56 V C -1.501 174.439 176.094 -0.256 0.000 1.147 56 V CA -0.300 61.841 62.300 -0.265 0.000 0.951 56 V CB 2.582 33.965 31.823 -0.734 0.000 1.031 56 V HN 0.952 nan 8.190 nan 0.000 0.426 57 E N 6.164 126.280 120.200 -0.140 0.000 2.156 57 E HA 0.507 4.856 4.350 -0.002 0.000 0.279 57 E C -0.603 175.957 176.600 -0.066 0.000 0.965 57 E CA -0.564 55.774 56.400 -0.103 0.000 0.789 57 E CB 1.797 31.476 29.700 -0.035 0.000 1.098 57 E HN 0.658 nan 8.360 nan 0.000 0.397 58 I N -0.198 120.303 120.570 -0.115 0.000 2.797 58 I HA 0.339 4.508 4.170 -0.002 0.000 0.307 58 I C 0.463 176.601 176.117 0.035 0.000 1.033 58 I CA -0.803 60.485 61.300 -0.020 0.000 1.071 58 I CB 1.517 39.449 38.000 -0.114 0.000 1.255 58 I HN 0.544 nan 8.210 nan 0.000 0.445 59 E N 1.595 121.861 120.200 0.109 0.000 2.122 59 E HA 0.015 4.364 4.350 -0.002 0.000 0.190 59 E C 0.414 177.050 176.600 0.060 0.000 0.977 59 E CA 0.716 57.163 56.400 0.079 0.000 0.820 59 E CB 0.266 30.037 29.700 0.118 0.000 0.770 59 E HN 0.695 nan 8.360 nan 0.000 0.462 60 S N -0.575 115.181 115.700 0.093 0.000 2.540 60 S HA 0.134 4.603 4.470 -0.002 0.000 0.275 60 S C 0.272 174.954 174.600 0.137 0.000 1.123 60 S CA -0.747 57.507 58.200 0.091 0.000 0.907 60 S CB 1.536 64.788 63.200 0.087 0.000 1.081 60 S HN -0.064 nan 8.310 nan 0.000 0.476 61 E N 2.361 122.626 120.200 0.108 0.000 2.107 61 E HA -0.102 4.247 4.350 -0.002 0.000 0.191 61 E C 1.493 178.195 176.600 0.171 0.000 0.982 61 E CA 0.964 57.449 56.400 0.142 0.000 0.809 61 E CB -0.048 29.704 29.700 0.087 0.000 0.756 61 E HN 0.884 nan 8.360 nan 0.000 0.459 62 E N 1.005 121.277 120.200 0.119 0.000 2.072 62 E HA -0.132 4.217 4.350 -0.002 0.000 0.190 62 E C 2.052 178.722 176.600 0.117 0.000 0.982 62 E CA 0.654 57.112 56.400 0.097 0.000 0.803 62 E CB 0.146 29.884 29.700 0.065 0.000 0.755 62 E HN 0.066 nan 8.360 nan 0.000 0.453 63 R N -0.045 120.541 120.500 0.143 0.000 2.092 63 R HA -0.101 4.238 4.340 -0.002 0.000 0.231 63 R C 2.252 178.707 176.300 0.257 0.000 1.119 63 R CA 1.376 57.584 56.100 0.180 0.000 0.970 63 R CB -0.445 29.938 30.300 0.138 0.000 0.864 63 R HN 0.471 nan 8.270 nan 0.000 0.440 64 W N 2.141 123.486 121.300 0.074 0.000 2.379 64 W HA -0.127 4.532 4.660 -0.002 0.000 0.307 64 W C 0.941 177.463 176.519 0.006 0.000 1.200 64 W CA 1.082 58.449 57.345 0.036 0.000 1.297 64 W CB -0.216 29.248 29.460 0.006 0.000 1.140 64 W HN 0.082 nan 8.180 nan 0.000 0.507 65 N N 1.202 119.902 118.700 0.000 0.000 2.289 65 N HA -0.147 4.592 4.740 -0.002 0.000 0.184 65 N C 1.831 177.246 175.510 -0.157 0.000 1.016 65 N CA 1.778 54.762 53.050 -0.110 0.000 0.872 65 N CB -0.769 37.739 38.487 0.035 0.000 0.973 65 N HN 0.200 nan 8.380 nan 0.000 0.433 66 A N 0.656 123.431 122.820 -0.075 0.000 2.019 66 A HA -0.061 4.258 4.320 -0.002 0.000 0.219 66 A C 2.427 179.876 177.584 -0.224 0.000 1.164 66 A CA 0.868 52.876 52.037 -0.048 0.000 0.644 66 A CB -0.534 18.541 19.000 0.125 0.000 0.805 66 A HN 0.098 nan 8.150 nan 0.000 0.449 67 V N -0.060 119.580 119.914 -0.457 0.000 2.332 67 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 67 V C 3.016 178.763 176.094 -0.578 0.000 1.055 67 V CA 1.921 63.796 62.300 -0.708 0.000 1.038 67 V CB -1.274 30.033 31.823 -0.860 0.000 0.651 67 V HN 0.617 nan 8.190 nan 0.000 0.450 68 A N -0.536 121.995 122.820 -0.482 0.000 2.024 68 A HA -0.204 4.115 4.320 -0.002 0.000 0.220 68 A C 2.389 179.783 177.584 -0.317 0.000 1.164 68 A CA 2.237 54.018 52.037 -0.428 0.000 0.643 68 A CB -0.487 18.482 19.000 -0.051 0.000 0.806 68 A HN 0.533 nan 8.150 nan 0.000 0.451 69 S N -0.509 115.063 115.700 -0.213 0.000 2.501 69 S HA 0.026 4.495 4.470 -0.002 0.000 0.220 69 S C 1.122 175.641 174.600 -0.134 0.000 0.997 69 S CA 0.565 58.691 58.200 -0.124 0.000 0.919 69 S CB -0.402 62.759 63.200 -0.064 0.000 0.778 69 S HN 0.830 nan 8.310 nan 0.000 0.523 70 T N 1.136 115.570 114.554 -0.200 0.000 2.932 70 T HA 0.093 4.442 4.350 -0.002 0.000 0.312 70 T C 0.536 175.156 174.700 -0.133 0.000 1.071 70 T CA -0.398 61.610 62.100 -0.153 0.000 1.128 70 T CB 0.500 69.249 68.868 -0.199 0.000 0.984 70 T HN -0.085 nan 8.240 nan 0.000 0.549 71 D N 1.079 121.438 120.400 -0.069 0.000 2.104 71 D HA -0.129 4.510 4.640 -0.002 0.000 0.194 71 D C 2.197 178.486 176.300 -0.019 0.000 0.994 71 D CA 1.084 55.063 54.000 -0.034 0.000 0.830 71 D CB -0.514 40.277 40.800 -0.015 0.000 0.959 71 D HN 0.442 nan 8.370 nan 0.000 0.452 72 V N 0.418 120.317 119.914 -0.025 0.000 2.287 72 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 72 V C 2.535 178.640 176.094 0.019 0.000 1.053 72 V CA 2.201 64.526 62.300 0.041 0.000 1.027 72 V CB -0.418 31.412 31.823 0.012 0.000 0.646 72 V HN 0.394 nan 8.190 nan 0.000 0.447 73 C N 0.068 119.247 119.300 -0.201 0.000 2.440 73 C HA -0.111 4.348 4.460 -0.002 0.000 0.278 73 C C 2.764 177.487 174.990 -0.445 0.000 1.295 73 C CA 1.359 60.107 59.018 -0.449 0.000 1.738 73 C CB -1.153 26.134 27.740 -0.755 0.000 1.987 73 C HN 0.689 nan 8.230 nan 0.000 0.492 74 Q N 0.360 120.012 119.800 -0.248 0.000 2.124 74 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 74 Q C 2.363 178.445 176.000 0.136 0.000 0.977 74 Q CA 1.374 57.158 55.803 -0.032 0.000 0.850 74 Q CB -0.612 28.131 28.738 0.008 0.000 0.901 74 Q HN 0.742 nan 8.270 nan 0.000 0.429 75 R N -0.209 120.390 120.500 0.166 0.000 2.092 75 R HA -0.122 4.217 4.340 -0.002 0.000 0.231 75 R C 2.082 178.671 176.300 0.482 0.000 1.119 75 R CA 0.977 57.258 56.100 0.301 0.000 0.970 75 R CB -0.310 30.166 30.300 0.293 0.000 0.864 75 R HN 0.410 nan 8.270 nan 0.000 0.440 76 W N 0.559 121.958 121.300 0.166 0.000 2.354 76 W HA -0.228 4.432 4.660 -0.001 0.000 0.315 76 W C 1.086 177.692 176.519 0.146 0.000 1.206 76 W CA 0.815 58.076 57.345 -0.140 0.000 1.290 76 W CB -0.474 28.749 29.460 -0.396 0.000 1.152 76 W HN 0.198 nan 8.180 nan 0.000 0.489 77 W N 1.215 122.572 121.300 0.095 0.000 2.338 77 W HA -0.175 4.484 4.660 -0.001 0.000 0.304 77 W C 2.487 178.977 176.519 -0.049 0.000 1.212 77 W CA 1.585 58.916 57.345 -0.023 0.000 1.264 77 W CB -1.365 28.135 29.460 0.067 0.000 1.142 77 W HN -0.000 nan 8.180 nan 0.000 0.512 78 K N -0.561 120.001 120.400 0.272 0.000 2.057 78 K HA -0.258 4.061 4.320 -0.002 0.000 0.207 78 K C 2.154 178.835 176.600 0.134 0.000 1.049 78 K CA 1.608 58.002 56.287 0.178 0.000 0.931 78 K CB -0.801 31.811 32.500 0.188 0.000 0.714 78 K HN 0.110 nan 8.250 nan 0.000 0.440 79 Y N 0.791 121.098 120.300 0.012 0.000 2.224 79 Y HA -0.159 4.390 4.550 -0.001 0.000 0.289 79 Y C 1.749 177.519 175.900 -0.217 0.000 1.146 79 Y CA 1.433 59.499 58.100 -0.057 0.000 1.182 79 Y CB 0.013 38.479 38.460 0.011 0.000 0.983 79 Y HN 0.053 nan 8.280 nan 0.000 0.524 80 M N 0.143 119.468 119.600 -0.458 0.000 2.558 80 M HA -0.040 4.439 4.480 -0.002 0.000 0.255 80 M C 2.036 178.179 176.300 -0.263 0.000 1.113 80 M CA 1.357 56.338 55.300 -0.533 0.000 1.097 80 M CB -1.693 30.599 32.600 -0.514 0.000 1.426 80 M HN 0.478 nan 8.290 nan 0.000 0.488 81 T N -0.779 113.679 114.554 -0.160 0.000 2.897 81 T HA -0.150 4.199 4.350 -0.002 0.000 0.271 81 T C 1.087 175.728 174.700 -0.099 0.000 1.084 81 T CA 1.574 63.614 62.100 -0.100 0.000 1.123 81 T CB -0.545 68.292 68.868 -0.050 0.000 0.865 81 T HN 0.437 nan 8.240 nan 0.000 0.496 82 D N 1.795 122.116 120.400 -0.131 0.000 2.349 82 D HA -0.021 4.618 4.640 -0.002 0.000 0.224 82 D C 1.670 177.914 176.300 -0.093 0.000 1.029 82 D CA 0.695 54.634 54.000 -0.101 0.000 0.879 82 D CB -0.178 40.563 40.800 -0.099 0.000 0.906 82 D HN 0.590 nan 8.370 nan 0.000 0.528 83 V N -2.781 117.072 119.914 -0.102 0.000 3.432 83 V HA 0.417 4.536 4.120 -0.002 0.000 0.298 83 V C 0.415 176.503 176.094 -0.010 0.000 1.464 83 V CA -0.174 62.103 62.300 -0.037 0.000 1.046 83 V CB -0.570 31.249 31.823 -0.007 0.000 0.887 83 V HN 0.289 nan 8.190 nan 0.000 0.441 84 M N -1.358 118.217 119.600 -0.042 0.000 2.534 84 M HA 0.733 5.212 4.480 -0.002 0.000 0.280 84 M C -3.423 172.835 176.300 -0.069 0.000 1.217 84 M CA -1.459 53.807 55.300 -0.055 0.000 0.893 84 M CB 1.863 34.436 32.600 -0.045 0.000 1.730 84 M HN -0.205 nan 8.290 nan 0.000 0.483 85 P HA 0.399 nan 4.420 nan 0.000 0.267 85 P C -1.206 176.038 177.300 -0.093 0.000 1.205 85 P CA 0.201 63.257 63.100 -0.074 0.000 0.765 85 P CB 0.778 32.436 31.700 -0.069 0.000 0.828 86 A N 3.576 126.341 122.820 -0.093 0.000 2.479 86 A HA 0.565 4.884 4.320 -0.002 0.000 0.296 86 A C -0.383 177.141 177.584 -0.101 0.000 1.121 86 A CA -0.800 51.162 52.037 -0.125 0.000 0.743 86 A CB 0.973 19.897 19.000 -0.127 0.000 1.323 86 A HN 0.506 nan 8.150 nan 0.000 0.415 87 N N 0.534 119.162 118.700 -0.121 0.000 2.347 87 N HA 0.352 5.091 4.740 -0.002 0.000 0.253 87 N C -1.970 173.508 175.510 -0.053 0.000 1.274 87 N CA -1.166 51.835 53.050 -0.082 0.000 0.941 87 N CB 0.465 38.896 38.487 -0.093 0.000 1.200 87 N HN 0.346 nan 8.380 nan 0.000 0.514 88 P HA -0.149 nan 4.420 nan 0.000 0.218 88 P C 0.017 177.320 177.300 0.004 0.000 1.148 88 P CA 1.190 64.283 63.100 -0.011 0.000 0.822 88 P CB 0.000 31.697 31.700 -0.006 0.000 0.784 89 D N -2.400 118.004 120.400 0.008 0.000 2.336 89 D HA -0.055 4.584 4.640 -0.002 0.000 0.229 89 D C 0.365 176.708 176.300 0.071 0.000 1.061 89 D CA 0.002 54.028 54.000 0.044 0.000 0.875 89 D CB -0.977 39.856 40.800 0.054 0.000 0.904 89 D HN 0.002 nan 8.370 nan 0.000 0.525 90 N N -1.052 117.660 118.700 0.020 0.000 2.980 90 N HA -0.181 4.558 4.740 -0.002 0.000 0.219 90 N C -0.466 174.969 175.510 -0.126 0.000 0.883 90 N CA 1.174 54.235 53.050 0.019 0.000 1.018 90 N CB -1.964 36.607 38.487 0.140 0.000 1.041 90 N HN 0.512 nan 8.380 nan 0.000 0.592 91 S N 1.473 117.015 115.700 -0.263 0.000 2.562 91 S HA 0.387 4.856 4.470 -0.002 0.000 0.281 91 S C -2.146 172.051 174.600 -0.672 0.000 1.333 91 S CA -0.873 56.776 58.200 -0.917 0.000 1.052 91 S CB 1.394 64.159 63.200 -0.725 0.000 0.884 91 S HN 0.127 nan 8.310 nan 0.000 0.506 92 P HA 0.108 nan 4.420 nan 0.000 0.271 92 P C -0.372 176.779 177.300 -0.248 0.000 1.218 92 P CA -0.456 62.411 63.100 -0.388 0.000 0.780 92 P CB 0.484 32.012 31.700 -0.287 0.000 0.901 93 V N 2.640 122.464 119.914 -0.151 0.000 2.493 93 V HA 0.168 4.287 4.120 -0.002 0.000 0.292 93 V C 1.034 177.094 176.094 -0.057 0.000 1.016 93 V CA 1.150 63.392 62.300 -0.098 0.000 1.097 93 V CB -0.109 31.668 31.823 -0.076 0.000 0.947 93 V HN 0.755 nan 8.190 nan 0.000 0.479 94 S N 4.169 119.850 115.700 -0.032 0.000 2.541 94 S HA 0.731 5.200 4.470 -0.002 0.000 0.271 94 S C -0.866 173.768 174.600 0.057 0.000 1.133 94 S CA -0.495 57.732 58.200 0.046 0.000 0.876 94 S CB 2.158 65.396 63.200 0.063 0.000 1.105 94 S HN 0.657 nan 8.310 nan 0.000 0.470 95 S N 1.932 117.701 115.700 0.115 0.000 2.536 95 S HA 0.424 4.893 4.470 -0.002 0.000 0.287 95 S C -1.091 173.618 174.600 0.182 0.000 1.101 95 S CA -0.735 57.530 58.200 0.109 0.000 0.950 95 S CB 1.738 64.987 63.200 0.081 0.000 1.056 95 S HN 0.800 nan 8.310 nan 0.000 0.481 96 E N 2.291 122.583 120.200 0.152 0.000 2.354 96 E HA 0.391 4.740 4.350 -0.002 0.000 0.269 96 E C -1.036 175.660 176.600 0.161 0.000 1.036 96 E CA -0.332 56.179 56.400 0.184 0.000 0.876 96 E CB 0.539 30.312 29.700 0.123 0.000 1.009 96 E HN 0.461 nan 8.360 nan 0.000 0.416 97 L N 3.048 124.376 121.223 0.176 0.000 2.344 97 L HA 0.350 4.689 4.340 -0.002 0.000 0.272 97 L C 0.047 176.974 176.870 0.095 0.000 1.035 97 L CA -0.724 54.197 54.840 0.137 0.000 0.807 97 L CB 1.559 43.710 42.059 0.153 0.000 1.237 97 L HN 0.560 nan 8.230 nan 0.000 0.442 98 Q N 1.972 121.816 119.800 0.073 0.000 2.314 98 Q HA 0.170 4.509 4.340 -0.002 0.000 0.259 98 Q C -0.660 175.369 176.000 0.048 0.000 0.951 98 Q CA -0.510 55.325 55.803 0.054 0.000 0.909 98 Q CB 1.462 30.228 28.738 0.047 0.000 1.236 98 Q HN 0.494 nan 8.270 nan 0.000 0.444 99 E N 2.828 123.052 120.200 0.040 0.000 2.351 99 E HA 0.031 4.380 4.350 -0.002 0.000 0.266 99 E C 0.339 176.978 176.600 0.066 0.000 1.031 99 E CA -0.076 56.352 56.400 0.047 0.000 0.911 99 E CB 0.670 30.382 29.700 0.020 0.000 0.986 99 E HN 0.594 nan 8.360 nan 0.000 0.446 100 V N 2.833 122.805 119.914 0.097 0.000 3.556 100 V HA 0.386 4.505 4.120 -0.002 0.000 0.287 100 V C -0.208 176.022 176.094 0.226 0.000 1.422 100 V CA -0.343 62.028 62.300 0.119 0.000 1.038 100 V CB -0.152 31.721 31.823 0.082 0.000 0.850 100 V HN 0.483 nan 8.190 nan 0.000 0.437 101 F N 0.613 120.586 119.950 0.038 0.000 2.650 101 F HA 0.741 5.267 4.527 -0.002 0.000 0.310 101 F C -1.943 173.926 175.800 0.114 0.000 1.112 101 F CA -1.992 56.034 58.000 0.043 0.000 0.986 101 F CB 2.000 40.996 39.000 -0.006 0.000 1.285 101 F HN 0.032 nan 8.300 nan 0.000 0.440 102 Y N 6.966 126.813 120.300 -0.755 0.000 2.287 102 Y HA 0.571 5.119 4.550 -0.002 0.000 0.321 102 Y C -2.315 173.153 175.900 -0.719 0.000 1.173 102 Y CA -0.955 56.731 58.100 -0.690 0.000 1.124 102 Y CB 1.361 39.645 38.460 -0.295 0.000 1.201 102 Y HN 0.719 nan 8.280 nan 0.000 0.421 103 L N 8.998 129.512 121.223 -1.183 0.000 2.345 103 L HA 0.726 5.065 4.340 -0.002 0.000 0.274 103 L C -2.348 174.168 176.870 -0.589 0.000 0.999 103 L CA -1.540 52.907 54.840 -0.655 0.000 0.849 103 L CB 0.463 42.242 42.059 -0.466 0.000 1.220 103 L HN 0.543 nan 8.230 nan 0.000 0.422 104 P HA 0.000 nan 4.420 nan 0.000 0.216 104 P CA 0.000 62.990 63.100 -0.183 0.000 0.800 104 P CB 0.000 31.700 31.700 -0.000 0.000 0.726