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 2puk_1_A DATA FIRST_RESID 8 DATA SEQUENCE NKTLAAMKNF AEQYAKRTDT YFCSDLSVTA VVIEGLARHK EELGSPLCPC DATA SEQUENCE RHYEDKEAEV KNTFWNCPCV PMRERKECHC MLFLTPDNDF AGDAQDIPME DATA SEQUENCE TLEEVKAS 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.518 175.510 0.014 0.000 1.280 8 N CA 0.000 53.057 53.050 0.011 0.000 0.885 8 N CB 0.000 38.494 38.487 0.011 0.000 1.341 9 K N -1.202 119.206 120.400 0.013 0.000 2.284 9 K HA 0.172 4.485 4.320 -0.012 0.000 0.198 9 K C 0.881 177.491 176.600 0.017 0.000 1.048 9 K CA 1.018 57.315 56.287 0.015 0.000 0.987 9 K CB 0.024 32.531 32.500 0.012 0.000 0.800 9 K HN 0.359 nan 8.250 nan 0.000 0.486 10 T N 1.762 116.324 114.554 0.014 0.000 2.770 10 T HA -0.083 4.260 4.350 -0.012 0.000 0.263 10 T C 1.682 176.395 174.700 0.021 0.000 1.039 10 T CA 1.009 63.116 62.100 0.013 0.000 1.142 10 T CB -0.240 68.632 68.868 0.007 0.000 0.868 10 T HN 0.110 nan 8.240 nan 0.000 0.435 11 L N 1.640 122.875 121.223 0.020 0.000 2.042 11 L HA -0.004 4.329 4.340 -0.012 0.000 0.210 11 L C 2.655 179.547 176.870 0.036 0.000 1.076 11 L CA 1.875 56.729 54.840 0.023 0.000 0.749 11 L CB -0.939 41.130 42.059 0.016 0.000 0.893 11 L HN 0.258 nan 8.230 nan 0.000 0.432 12 A N -0.748 122.094 122.820 0.036 0.000 1.933 12 A HA -0.100 4.212 4.320 -0.012 0.000 0.218 12 A C 2.431 180.052 177.584 0.062 0.000 1.175 12 A CA 1.741 53.805 52.037 0.046 0.000 0.628 12 A CB -1.088 17.934 19.000 0.037 0.000 0.814 12 A HN 0.570 nan 8.150 nan 0.000 0.444 13 A N -1.380 121.474 122.820 0.057 0.000 1.898 13 A HA -0.050 4.263 4.320 -0.012 0.000 0.216 13 A C 2.133 179.784 177.584 0.112 0.000 1.181 13 A CA 2.110 54.189 52.037 0.070 0.000 0.620 13 A CB -0.439 18.585 19.000 0.040 0.000 0.819 13 A HN 0.453 nan 8.150 nan 0.000 0.442 14 M N 0.166 119.824 119.600 0.096 0.000 2.099 14 M HA -0.071 4.402 4.480 -0.012 0.000 0.262 14 M C 2.004 178.423 176.300 0.199 0.000 1.067 14 M CA 2.000 57.386 55.300 0.143 0.000 1.124 14 M CB -0.604 32.041 32.600 0.075 0.000 1.353 14 M HN 0.488 nan 8.290 nan 0.000 0.410 15 K N -0.414 120.059 120.400 0.122 0.000 2.034 15 K HA -0.262 4.051 4.320 -0.012 0.000 0.214 15 K C 1.946 178.643 176.600 0.161 0.000 1.051 15 K CA 1.905 58.260 56.287 0.113 0.000 0.931 15 K CB -0.428 32.121 32.500 0.081 0.000 0.715 15 K HN 0.407 nan 8.250 nan 0.000 0.446 16 N N 0.018 118.813 118.700 0.158 0.000 2.120 16 N HA -0.178 4.555 4.740 -0.012 0.000 0.188 16 N C 1.796 177.426 175.510 0.200 0.000 1.024 16 N CA 1.459 54.603 53.050 0.157 0.000 0.852 16 N CB -0.267 38.298 38.487 0.129 0.000 1.003 16 N HN 0.266 nan 8.380 nan 0.000 0.424 17 F N 1.771 121.789 119.950 0.114 0.000 2.102 17 F HA -0.098 4.421 4.527 -0.013 0.000 0.298 17 F C 2.263 178.213 175.800 0.251 0.000 1.105 17 F CA 1.548 59.630 58.000 0.137 0.000 1.239 17 F CB -0.567 38.484 39.000 0.084 0.000 0.991 17 F HN -0.009 nan 8.300 nan 0.000 0.474 18 A N 0.296 123.122 122.820 0.010 0.000 1.883 18 A HA -0.203 4.110 4.320 -0.012 0.000 0.217 18 A C 2.158 179.958 177.584 0.359 0.000 1.186 18 A CA 1.964 54.071 52.037 0.117 0.000 0.624 18 A CB -0.982 18.078 19.000 0.100 0.000 0.822 18 A HN 0.603 nan 8.150 nan 0.000 0.444 19 E N -0.663 119.724 120.200 0.311 0.000 2.047 19 E HA -0.218 4.125 4.350 -0.012 0.000 0.191 19 E C 2.374 178.997 176.600 0.037 0.000 0.987 19 E CA 1.376 57.901 56.400 0.207 0.000 0.799 19 E CB -0.196 29.599 29.700 0.159 0.000 0.752 19 E HN 0.723 nan 8.360 nan 0.000 0.449 20 Q N -0.284 119.537 119.800 0.035 0.000 2.050 20 Q HA -0.207 4.126 4.340 -0.012 0.000 0.202 20 Q C 2.014 177.978 176.000 -0.060 0.000 0.980 20 Q CA 1.554 57.353 55.803 -0.007 0.000 0.840 20 Q CB -0.217 28.545 28.738 0.041 0.000 0.898 20 Q HN 0.326 nan 8.270 nan 0.000 0.424 21 Y N 0.618 120.769 120.300 -0.248 0.000 2.224 21 Y HA -0.219 4.324 4.550 -0.012 0.000 0.289 21 Y C 2.116 177.831 175.900 -0.307 0.000 1.146 21 Y CA 1.219 59.097 58.100 -0.371 0.000 1.182 21 Y CB -0.348 37.646 38.460 -0.777 0.000 0.983 21 Y HN 0.109 nan 8.280 nan 0.000 0.524 22 A N 0.548 123.312 122.820 -0.092 0.000 1.883 22 A HA -0.237 4.076 4.320 -0.012 0.000 0.217 22 A C 2.227 179.618 177.584 -0.322 0.000 1.186 22 A CA 2.167 54.142 52.037 -0.103 0.000 0.624 22 A CB -0.590 18.417 19.000 0.011 0.000 0.822 22 A HN 0.520 nan 8.150 nan 0.000 0.444 23 K N -0.986 119.237 120.400 -0.295 0.000 2.057 23 K HA -0.138 4.175 4.320 -0.012 0.000 0.207 23 K C 2.262 178.698 176.600 -0.273 0.000 1.049 23 K CA 1.463 57.578 56.287 -0.288 0.000 0.931 23 K CB -0.166 32.212 32.500 -0.204 0.000 0.714 23 K HN 0.416 nan 8.250 nan 0.000 0.440 24 R N 1.024 121.346 120.500 -0.297 0.000 2.280 24 R HA -0.066 4.267 4.340 -0.012 0.000 0.207 24 R C 1.197 177.281 176.300 -0.361 0.000 1.043 24 R CA 1.538 57.464 56.100 -0.290 0.000 1.006 24 R CB 0.179 30.316 30.300 -0.272 0.000 0.885 24 R HN 0.297 nan 8.270 nan 0.000 0.467 25 T N -4.224 110.060 114.554 -0.451 0.000 3.043 25 T HA 0.141 4.484 4.350 -0.012 0.000 0.272 25 T C 0.002 174.544 174.700 -0.264 0.000 0.990 25 T CA -0.211 61.632 62.100 -0.430 0.000 0.897 25 T CB 0.437 68.880 68.868 -0.708 0.000 1.111 25 T HN 0.124 nan 8.240 nan 0.000 0.529 26 D N 2.191 122.436 120.400 -0.258 0.000 2.907 26 D HA -0.118 4.515 4.640 -0.012 0.000 0.226 26 D C -0.127 176.077 176.300 -0.159 0.000 1.141 26 D CA 1.491 55.374 54.000 -0.194 0.000 0.779 26 D CB -1.689 39.069 40.800 -0.070 0.000 1.095 26 D HN 0.766 nan 8.370 nan 0.000 0.430 27 T N -2.196 112.211 114.554 -0.245 0.000 2.918 27 T HA 0.696 5.039 4.350 -0.012 0.000 0.286 27 T C -0.285 174.268 174.700 -0.246 0.000 1.026 27 T CA -0.706 61.364 62.100 -0.049 0.000 1.031 27 T CB 2.068 71.017 68.868 0.134 0.000 1.046 27 T HN 0.021 nan 8.240 nan 0.000 0.479 28 Y N -0.357 119.994 120.300 0.086 0.000 2.536 28 Y HA 0.569 5.111 4.550 -0.012 0.000 0.347 28 Y C 0.126 176.143 175.900 0.194 0.000 1.000 28 Y CA -1.624 56.488 58.100 0.020 0.000 1.051 28 Y CB 1.523 39.987 38.460 0.007 0.000 1.259 28 Y HN 0.655 nan 8.280 nan 0.000 0.468 29 F N 0.121 120.177 119.950 0.177 0.000 2.440 29 F HA 0.179 4.699 4.527 -0.012 0.000 0.323 29 F C 0.924 176.786 175.800 0.103 0.000 1.192 29 F CA -0.835 57.217 58.000 0.086 0.000 1.252 29 F CB 0.498 39.523 39.000 0.043 0.000 1.214 29 F HN 0.364 nan 8.300 nan 0.000 0.578 30 C N 2.137 121.595 119.300 0.263 0.000 2.634 30 C HA -0.060 4.393 4.460 -0.012 0.000 0.417 30 C C 1.976 177.072 174.990 0.176 0.000 1.334 30 C CA 0.283 59.411 59.018 0.183 0.000 1.829 30 C CB -0.160 27.634 27.740 0.090 0.000 2.665 30 C HN 0.984 nan 8.230 nan 0.000 0.614 31 S N 1.645 117.442 115.700 0.162 0.000 2.474 31 S HA -0.110 4.353 4.470 -0.012 0.000 0.235 31 S C 0.393 175.054 174.600 0.102 0.000 0.997 31 S CA 1.186 59.456 58.200 0.118 0.000 0.949 31 S CB -0.227 63.026 63.200 0.088 0.000 0.766 31 S HN 0.891 nan 8.310 nan 0.000 0.517 32 D N 0.837 121.302 120.400 0.108 0.000 2.485 32 D HA 0.321 4.954 4.640 -0.012 0.000 0.229 32 D C 0.786 177.117 176.300 0.051 0.000 1.101 32 D CA -0.465 53.580 54.000 0.074 0.000 0.906 32 D CB 0.270 41.114 40.800 0.073 0.000 1.019 32 D HN 0.217 nan 8.370 nan 0.000 0.516 33 L N 2.037 123.293 121.223 0.055 0.000 2.265 33 L HA -0.168 4.165 4.340 -0.012 0.000 0.215 33 L C 2.409 179.274 176.870 -0.009 0.000 1.117 33 L CA 1.101 55.964 54.840 0.039 0.000 0.782 33 L CB -0.357 41.744 42.059 0.070 0.000 0.914 33 L HN 0.375 nan 8.230 nan 0.000 0.441 34 S N -1.149 114.549 115.700 -0.004 0.000 2.400 34 S HA -0.152 4.311 4.470 -0.012 0.000 0.232 34 S C 1.897 176.469 174.600 -0.046 0.000 1.025 34 S CA 1.158 59.346 58.200 -0.021 0.000 0.993 34 S CB -0.646 62.549 63.200 -0.009 0.000 0.808 34 S HN 0.194 nan 8.310 nan 0.000 0.478 35 V N 2.040 121.925 119.914 -0.048 0.000 2.307 35 V HA -0.144 3.969 4.120 -0.012 0.000 0.245 35 V C 2.893 178.910 176.094 -0.130 0.000 1.045 35 V CA 2.308 64.560 62.300 -0.079 0.000 1.024 35 V CB -1.315 30.466 31.823 -0.070 0.000 0.651 35 V HN 0.607 nan 8.190 nan 0.000 0.449 36 T N 0.334 114.796 114.554 -0.152 0.000 2.720 36 T HA -0.194 4.149 4.350 -0.012 0.000 0.268 36 T C 2.017 176.561 174.700 -0.259 0.000 1.037 36 T CA 1.637 63.564 62.100 -0.289 0.000 1.144 36 T CB -0.440 68.190 68.868 -0.396 0.000 0.864 36 T HN 0.571 nan 8.240 nan 0.000 0.444 37 A N 0.936 123.659 122.820 -0.162 0.000 1.877 37 A HA -0.068 4.244 4.320 -0.012 0.000 0.216 37 A C 2.601 180.122 177.584 -0.105 0.000 1.186 37 A CA 1.473 53.441 52.037 -0.116 0.000 0.620 37 A CB -1.115 17.846 19.000 -0.065 0.000 0.822 37 A HN 0.343 nan 8.150 nan 0.000 0.443 38 V N -0.265 119.590 119.914 -0.098 0.000 2.255 38 V HA -0.276 3.837 4.120 -0.012 0.000 0.247 38 V C 2.620 178.650 176.094 -0.108 0.000 1.051 38 V CA 2.192 64.440 62.300 -0.087 0.000 1.018 38 V CB -0.856 30.920 31.823 -0.078 0.000 0.641 38 V HN 0.396 nan 8.190 nan 0.000 0.445 39 V N -0.097 119.729 119.914 -0.146 0.000 2.233 39 V HA -0.312 3.801 4.120 -0.012 0.000 0.247 39 V C 2.192 178.198 176.094 -0.147 0.000 1.050 39 V CA 2.510 64.710 62.300 -0.167 0.000 1.010 39 V CB -0.619 31.069 31.823 -0.224 0.000 0.637 39 V HN 0.439 nan 8.190 nan 0.000 0.444 40 I N 0.280 120.754 120.570 -0.161 0.000 2.145 40 I HA -0.328 3.835 4.170 -0.012 0.000 0.244 40 I C 2.673 178.754 176.117 -0.060 0.000 1.075 40 I CA 2.297 63.534 61.300 -0.105 0.000 1.332 40 I CB -0.467 37.462 38.000 -0.119 0.000 1.033 40 I HN 0.428 nan 8.210 nan 0.000 0.410 41 E N 1.492 121.655 120.200 -0.061 0.000 2.110 41 E HA -0.158 4.185 4.350 -0.012 0.000 0.193 41 E C 2.091 178.673 176.600 -0.029 0.000 0.988 41 E CA 1.691 58.071 56.400 -0.034 0.000 0.804 41 E CB -0.524 29.157 29.700 -0.031 0.000 0.745 41 E HN 0.422 nan 8.360 nan 0.000 0.458 42 G N 0.472 109.234 108.800 -0.062 0.000 2.408 42 G HA2 -0.179 3.774 3.960 -0.012 0.000 0.217 42 G HA3 -0.179 3.774 3.960 -0.012 0.000 0.217 42 G C 1.598 176.423 174.900 -0.125 0.000 1.150 42 G CA 0.775 45.821 45.100 -0.090 0.000 0.776 42 G HN 0.307 nan 8.290 nan 0.000 0.542 43 L N 0.651 121.812 121.223 -0.104 0.000 2.046 43 L HA -0.034 4.299 4.340 -0.012 0.000 0.208 43 L C 3.381 180.253 176.870 0.003 0.000 1.077 43 L CA 1.014 55.816 54.840 -0.063 0.000 0.747 43 L CB -0.323 41.716 42.059 -0.032 0.000 0.896 43 L HN 0.295 nan 8.230 nan 0.000 0.432 44 A N 0.162 122.985 122.820 0.005 0.000 1.873 44 A HA -0.199 4.113 4.320 -0.012 0.000 0.215 44 A C 2.367 179.976 177.584 0.043 0.000 1.186 44 A CA 1.458 53.505 52.037 0.018 0.000 0.616 44 A CB -0.467 18.540 19.000 0.012 0.000 0.823 44 A HN 0.305 nan 8.150 nan 0.000 0.442 45 R N -1.279 119.261 120.500 0.066 0.000 2.120 45 R HA -0.115 4.218 4.340 -0.012 0.000 0.234 45 R C 2.082 178.465 176.300 0.140 0.000 1.123 45 R CA 1.528 57.685 56.100 0.096 0.000 0.975 45 R CB -0.438 29.934 30.300 0.120 0.000 0.866 45 R HN 0.730 nan 8.270 nan 0.000 0.446 46 H N -0.393 118.666 119.070 -0.019 0.000 2.436 46 H HA -0.035 4.514 4.556 -0.013 0.000 0.294 46 H C 2.011 177.314 175.328 -0.041 0.000 1.048 46 H CA 0.914 56.945 56.048 -0.027 0.000 1.353 46 H CB 0.318 30.067 29.762 -0.022 0.000 1.414 46 H HN -0.019 nan 8.280 nan 0.000 0.536 47 K N 1.623 122.069 120.400 0.077 0.000 2.103 47 K HA -0.148 4.165 4.320 -0.012 0.000 0.207 47 K C 1.843 178.439 176.600 -0.008 0.000 1.048 47 K CA 1.460 57.752 56.287 0.007 0.000 0.930 47 K CB 0.108 32.599 32.500 -0.014 0.000 0.716 47 K HN 0.338 nan 8.250 nan 0.000 0.444 48 E N -0.014 120.187 120.200 0.001 0.000 2.028 48 E HA -0.189 4.154 4.350 -0.012 0.000 0.190 48 E C 1.859 178.443 176.600 -0.026 0.000 0.984 48 E CA 1.613 58.007 56.400 -0.010 0.000 0.800 48 E CB -0.054 29.645 29.700 -0.001 0.000 0.758 48 E HN 0.643 nan 8.360 nan 0.000 0.448 49 E N -0.080 120.095 120.200 -0.042 0.000 2.385 49 E HA -0.069 4.274 4.350 -0.012 0.000 0.194 49 E C 1.397 177.949 176.600 -0.081 0.000 1.013 49 E CA 0.470 56.832 56.400 -0.063 0.000 0.866 49 E CB 0.291 29.942 29.700 -0.082 0.000 0.832 49 E HN 0.092 nan 8.360 nan 0.000 0.500 50 L N -0.729 120.442 121.223 -0.086 0.000 2.717 50 L HA 0.423 4.756 4.340 -0.012 0.000 0.239 50 L C 1.552 178.383 176.870 -0.064 0.000 1.086 50 L CA 1.139 55.922 54.840 -0.093 0.000 0.897 50 L CB 0.848 42.825 42.059 -0.137 0.000 1.214 50 L HN 0.403 nan 8.230 nan 0.000 0.508 51 G N -1.356 107.415 108.800 -0.050 0.000 2.850 51 G HA2 -0.256 3.696 3.960 -0.012 0.000 0.207 51 G HA3 -0.256 3.696 3.960 -0.012 0.000 0.207 51 G C 0.478 175.351 174.900 -0.046 0.000 1.302 51 G CA 0.172 45.246 45.100 -0.043 0.000 0.832 51 G HN 0.262 nan 8.290 nan 0.000 0.543 52 S N 3.459 119.131 115.700 -0.047 0.000 2.654 52 S HA 0.634 5.097 4.470 -0.012 0.000 0.283 52 S C -2.570 172.010 174.600 -0.033 0.000 1.180 52 S CA -0.711 57.457 58.200 -0.053 0.000 1.021 52 S CB 2.294 65.464 63.200 -0.051 0.000 1.018 52 S HN 0.428 nan 8.310 nan 0.000 0.532 53 P HA 0.177 nan 4.420 nan 0.000 0.231 53 P C -0.589 176.720 177.300 0.015 0.000 1.811 53 P CA -0.129 62.950 63.100 -0.036 0.000 1.051 53 P CB -0.209 31.406 31.700 -0.141 0.000 1.951 54 L N 2.309 123.590 121.223 0.095 0.000 2.455 54 L HA 0.084 4.417 4.340 -0.012 0.000 0.272 54 L C 0.835 177.770 176.870 0.108 0.000 1.174 54 L CA -0.220 54.700 54.840 0.134 0.000 0.869 54 L CB 0.583 42.725 42.059 0.138 0.000 1.130 54 L HN 0.315 nan 8.230 nan 0.000 0.474 55 C N 7.882 127.287 119.300 0.174 0.000 2.437 55 C HA 0.041 4.494 4.460 -0.012 0.000 0.399 55 C C -0.754 174.230 174.990 -0.010 0.000 1.478 55 C CA -1.065 58.021 59.018 0.113 0.000 1.538 55 C CB -0.132 27.759 27.740 0.251 0.000 2.506 55 C HN 0.633 nan 8.230 nan 0.000 0.603 56 P HA 0.146 nan 4.420 nan 0.000 0.255 56 P C 0.249 177.464 177.300 -0.141 0.000 1.248 56 P CA 0.517 63.441 63.100 -0.292 0.000 0.807 56 P CB -0.158 31.353 31.700 -0.315 0.000 1.150 57 C N 0.997 120.223 119.300 -0.122 0.000 2.422 57 C HA 0.415 4.868 4.460 -0.012 0.000 0.301 57 C C 0.707 175.650 174.990 -0.078 0.000 1.444 57 C CA -0.396 58.568 59.018 -0.091 0.000 1.771 57 C CB -1.227 26.450 27.740 -0.105 0.000 2.834 57 C HN 0.147 nan 8.230 nan 0.000 0.545 58 R N -0.429 119.932 120.500 -0.232 0.000 2.799 58 R HA 0.381 4.714 4.340 -0.012 0.000 0.270 58 R C -1.241 174.688 176.300 -0.619 0.000 1.010 58 R CA -0.751 55.041 56.100 -0.515 0.000 0.916 58 R CB 1.495 31.240 30.300 -0.926 0.000 1.228 58 R HN 0.425 nan 8.270 nan 0.000 0.469 59 H N 0.598 119.274 119.070 -0.657 0.000 2.463 59 H HA 0.420 4.971 4.556 -0.008 0.000 0.332 59 H C -1.399 173.535 175.328 -0.656 0.000 1.127 59 H CA -0.204 55.551 56.048 -0.489 0.000 1.238 59 H CB 0.703 30.320 29.762 -0.241 0.000 1.478 59 H HN 0.403 nan 8.280 nan 0.000 0.499 60 Y N 2.824 122.696 120.300 -0.713 0.000 2.391 60 Y HA 0.199 4.745 4.550 -0.006 0.000 0.341 60 Y C 0.919 176.478 175.900 -0.569 0.000 0.965 60 Y CA -0.876 56.939 58.100 -0.474 0.000 1.067 60 Y CB 1.822 40.159 38.460 -0.204 0.000 1.199 60 Y HN 0.661 nan 8.280 nan 0.000 0.450 61 E N 0.777 120.887 120.200 -0.150 0.000 2.208 61 E HA -0.103 4.240 4.350 -0.012 0.000 0.193 61 E C -0.244 176.348 176.600 -0.013 0.000 0.988 61 E CA 1.078 57.445 56.400 -0.054 0.000 0.828 61 E CB 0.302 30.015 29.700 0.021 0.000 0.763 61 E HN 0.541 nan 8.360 nan 0.000 0.478 62 D N -0.391 120.017 120.400 0.012 0.000 2.337 62 D HA 0.118 4.751 4.640 -0.012 0.000 0.238 62 D C 0.347 176.630 176.300 -0.028 0.000 1.331 62 D CA -0.125 53.873 54.000 -0.002 0.000 0.967 62 D CB 0.544 41.346 40.800 0.004 0.000 1.382 62 D HN -0.225 nan 8.370 nan 0.000 0.549 63 K N 0.855 121.217 120.400 -0.064 0.000 2.074 63 K HA -0.164 4.149 4.320 -0.012 0.000 0.209 63 K C 1.400 177.903 176.600 -0.162 0.000 1.048 63 K CA 1.397 57.579 56.287 -0.176 0.000 0.926 63 K CB 0.391 32.789 32.500 -0.170 0.000 0.713 63 K HN 0.417 nan 8.250 nan 0.000 0.444 64 E N 0.128 120.269 120.200 -0.099 0.000 2.152 64 E HA -0.100 4.243 4.350 -0.012 0.000 0.192 64 E C 2.001 178.569 176.600 -0.054 0.000 0.983 64 E CA 0.763 57.117 56.400 -0.077 0.000 0.818 64 E CB -0.001 29.665 29.700 -0.058 0.000 0.758 64 E HN 0.338 nan 8.360 nan 0.000 0.467 65 A N 1.484 124.281 122.820 -0.039 0.000 1.929 65 A HA -0.165 4.148 4.320 -0.012 0.000 0.216 65 A C 1.965 179.544 177.584 -0.008 0.000 1.176 65 A CA 0.962 52.990 52.037 -0.015 0.000 0.628 65 A CB -0.154 18.846 19.000 -0.000 0.000 0.816 65 A HN 0.038 nan 8.150 nan 0.000 0.444 66 E N -0.077 120.104 120.200 -0.032 0.000 2.153 66 E HA -0.106 4.236 4.350 -0.012 0.000 0.194 66 E C 2.041 178.630 176.600 -0.018 0.000 0.988 66 E CA 1.128 57.517 56.400 -0.019 0.000 0.811 66 E CB -0.327 29.261 29.700 -0.186 0.000 0.746 66 E HN 0.385 nan 8.360 nan 0.000 0.466 67 V N 1.052 120.928 119.914 -0.063 0.000 2.667 67 V HA -0.181 3.932 4.120 -0.012 0.000 0.252 67 V C 2.018 178.102 176.094 -0.016 0.000 1.065 67 V CA 1.461 63.734 62.300 -0.045 0.000 1.083 67 V CB -0.199 31.583 31.823 -0.068 0.000 0.692 67 V HN 0.168 nan 8.190 nan 0.000 0.468 68 K N -0.229 120.166 120.400 -0.008 0.000 2.334 68 K HA 0.047 4.360 4.320 -0.012 0.000 0.195 68 K C 1.910 178.520 176.600 0.016 0.000 1.045 68 K CA 0.381 56.667 56.287 -0.001 0.000 1.004 68 K CB -0.086 32.410 32.500 -0.006 0.000 0.837 68 K HN 0.436 nan 8.250 nan 0.000 0.510 69 N N 1.315 120.037 118.700 0.037 0.000 2.409 69 N HA -0.144 4.589 4.740 -0.012 0.000 0.179 69 N C 0.364 175.921 175.510 0.078 0.000 1.032 69 N CA 1.726 54.812 53.050 0.061 0.000 0.898 69 N CB 0.178 38.713 38.487 0.081 0.000 0.971 69 N HN 0.185 nan 8.380 nan 0.000 0.441 70 T N -3.105 111.489 114.554 0.067 0.000 7.578 70 T HA -0.301 4.042 4.350 -0.012 0.000 0.299 70 T C 0.740 175.467 174.700 0.044 0.000 2.097 70 T CA 1.289 63.413 62.100 0.040 0.000 3.248 70 T CB -2.764 66.103 68.868 -0.003 0.000 2.014 70 T HN 0.337 nan 8.240 nan 0.000 1.198 71 F N 0.913 120.822 119.950 -0.068 0.000 2.043 71 F HA 0.120 4.641 4.527 -0.011 0.000 0.297 71 F C 1.719 177.368 175.800 -0.252 0.000 1.121 71 F CA 2.125 59.997 58.000 -0.213 0.000 1.199 71 F CB -0.339 38.479 39.000 -0.303 0.000 0.968 71 F HN 0.440 nan 8.300 nan 0.000 0.478 72 W N 1.120 122.610 121.300 0.316 0.000 3.438 72 W HA 0.139 4.792 4.660 -0.011 0.000 0.322 72 W C -0.037 176.530 176.519 0.080 0.000 1.261 72 W CA -0.631 56.856 57.345 0.236 0.000 1.788 72 W CB -0.685 29.026 29.460 0.417 0.000 1.065 72 W HN -0.195 nan 8.180 nan 0.000 0.715 73 N N 0.993 119.776 118.700 0.139 0.000 2.420 73 N HA 0.028 4.761 4.740 -0.012 0.000 0.262 73 N C -0.338 175.169 175.510 -0.006 0.000 1.144 73 N CA -0.125 52.951 53.050 0.043 0.000 0.952 73 N CB 0.637 39.115 38.487 -0.016 0.000 1.081 73 N HN -0.077 nan 8.380 nan 0.000 0.480 74 C N 5.291 124.596 119.300 0.007 0.000 2.648 74 C HA 0.230 4.683 4.460 -0.012 0.000 0.415 74 C C -1.995 172.924 174.990 -0.118 0.000 1.366 74 C CA -1.199 57.831 59.018 0.020 0.000 1.756 74 C CB -0.730 27.070 27.740 0.100 0.000 2.549 74 C HN 0.571 nan 8.230 nan 0.000 0.597 75 P HA 0.241 nan 4.420 nan 0.000 0.282 75 P C -0.034 177.213 177.300 -0.089 0.000 1.262 75 P CA -0.349 62.698 63.100 -0.088 0.000 0.773 75 P CB -0.019 31.424 31.700 -0.429 0.000 0.879 76 C N 1.406 120.680 119.300 -0.043 0.000 2.705 76 C HA 0.138 4.591 4.460 -0.012 0.000 0.348 76 C C 2.120 176.896 174.990 -0.357 0.000 1.386 76 C CA -0.485 58.415 59.018 -0.198 0.000 2.361 76 C CB -0.821 26.869 27.740 -0.083 0.000 2.486 76 C HN 0.441 nan 8.230 nan 0.000 0.728 77 V N 2.611 122.073 119.914 -0.753 0.000 2.255 77 V HA -0.112 4.001 4.120 -0.012 0.000 0.247 77 V C -0.135 175.716 176.094 -0.404 0.000 1.051 77 V CA 2.616 64.504 62.300 -0.686 0.000 1.018 77 V CB -1.758 29.398 31.823 -1.112 0.000 0.641 77 V HN 0.778 nan 8.190 nan 0.000 0.445 78 P HA -0.206 nan 4.420 nan 0.000 0.216 78 P C 1.853 179.153 177.300 0.000 0.000 1.153 78 P CA 1.640 64.685 63.100 -0.092 0.000 0.858 78 P CB -0.162 31.564 31.700 0.044 0.000 0.789 79 M N -1.079 118.536 119.600 0.025 0.000 2.229 79 M HA -0.075 4.397 4.480 -0.012 0.000 0.264 79 M C 1.909 178.245 176.300 0.061 0.000 1.063 79 M CA 1.703 57.061 55.300 0.097 0.000 1.114 79 M CB -0.516 32.188 32.600 0.173 0.000 1.387 79 M HN -0.259 nan 8.290 nan 0.000 0.420 80 R N -0.565 119.935 120.500 0.001 0.000 2.119 80 R HA -0.007 4.326 4.340 -0.012 0.000 0.222 80 R C 1.824 178.120 176.300 -0.007 0.000 1.088 80 R CA 1.545 57.653 56.100 0.012 0.000 0.984 80 R CB -0.047 30.236 30.300 -0.029 0.000 0.884 80 R HN 0.546 nan 8.270 nan 0.000 0.447 81 E N -0.473 119.711 120.200 -0.027 0.000 2.206 81 E HA 0.042 4.385 4.350 -0.012 0.000 0.195 81 E C 1.498 178.100 176.600 0.004 0.000 0.935 81 E CA 0.372 56.762 56.400 -0.018 0.000 0.875 81 E CB 0.422 30.103 29.700 -0.031 0.000 0.841 81 E HN 0.136 nan 8.360 nan 0.000 0.477 82 R N 0.313 120.823 120.500 0.017 0.000 2.446 82 R HA 0.210 4.543 4.340 -0.012 0.000 0.254 82 R C 0.271 176.606 176.300 0.059 0.000 0.918 82 R CA -0.046 56.078 56.100 0.039 0.000 1.069 82 R CB 0.513 30.844 30.300 0.051 0.000 1.194 82 R HN -0.091 nan 8.270 nan 0.000 0.534 83 K N 1.735 122.173 120.400 0.064 0.000 3.160 83 K HA -0.173 4.140 4.320 -0.012 0.000 0.280 83 K C -1.311 175.371 176.600 0.137 0.000 1.154 83 K CA 0.848 57.189 56.287 0.089 0.000 0.822 83 K CB -0.821 31.715 32.500 0.060 0.000 1.239 83 K HN 0.323 nan 8.250 nan 0.000 0.489 84 E N 0.842 121.132 120.200 0.150 0.000 2.081 84 E HA 0.224 4.567 4.350 -0.012 0.000 0.276 84 E C -0.620 176.131 176.600 0.250 0.000 0.950 84 E CA -0.515 55.998 56.400 0.188 0.000 0.776 84 E CB 1.558 31.364 29.700 0.177 0.000 1.094 84 E HN 0.293 nan 8.360 nan 0.000 0.402 85 C N 4.490 123.941 119.300 0.252 0.000 2.321 85 C HA 0.308 4.760 4.460 -0.012 0.000 0.323 85 C C 1.057 176.144 174.990 0.162 0.000 1.191 85 C CA -0.543 58.617 59.018 0.237 0.000 1.455 85 C CB -1.082 26.839 27.740 0.303 0.000 2.083 85 C HN 0.982 nan 8.230 nan 0.000 0.442 86 H N 1.231 120.388 119.070 0.144 0.000 2.551 86 H HA 0.125 4.677 4.556 -0.008 0.000 0.266 86 H C 1.495 176.825 175.328 0.003 0.000 0.964 86 H CA 0.896 56.986 56.048 0.070 0.000 1.180 86 H CB -0.380 29.427 29.762 0.075 0.000 1.408 86 H HN 0.585 nan 8.280 nan 0.000 0.563 87 C N 0.556 119.684 119.300 -0.286 0.000 2.472 87 C HA 0.122 4.575 4.460 -0.012 0.000 0.278 87 C C 1.117 176.012 174.990 -0.158 0.000 1.447 87 C CA 0.442 59.331 59.018 -0.216 0.000 1.773 87 C CB -1.347 26.242 27.740 -0.251 0.000 1.793 87 C HN 0.823 nan 8.230 nan 0.000 0.544 88 M N -1.052 118.485 119.600 -0.105 0.000 2.427 88 M HA -0.220 4.252 4.480 -0.012 0.000 0.204 88 M C 0.632 176.850 176.300 -0.138 0.000 0.413 88 M CA -0.054 55.202 55.300 -0.073 0.000 0.507 88 M CB -1.186 31.354 32.600 -0.100 0.000 1.823 88 M HN 0.355 nan 8.290 nan 0.000 0.859 89 L N -0.192 120.874 121.223 -0.262 0.000 2.121 89 L HA 0.269 4.602 4.340 -0.012 0.000 0.200 89 L C 0.542 177.183 176.870 -0.381 0.000 1.077 89 L CA 1.948 56.470 54.840 -0.531 0.000 0.766 89 L CB 0.144 41.629 42.059 -0.957 0.000 0.931 89 L HN 0.322 nan 8.230 nan 0.000 0.452 90 F N 1.258 121.293 119.950 0.143 0.000 2.309 90 F HA 0.381 4.901 4.527 -0.012 0.000 0.366 90 F C -0.376 175.522 175.800 0.163 0.000 1.104 90 F CA -0.598 57.514 58.000 0.187 0.000 1.179 90 F CB -0.061 39.057 39.000 0.197 0.000 1.437 90 F HN -0.182 nan 8.300 nan 0.000 0.528 91 L N 3.104 124.514 121.223 0.311 0.000 2.292 91 L HA 0.397 4.730 4.340 -0.012 0.000 0.284 91 L C 0.683 177.709 176.870 0.260 0.000 1.065 91 L CA -0.794 54.200 54.840 0.258 0.000 0.806 91 L CB 1.439 43.643 42.059 0.242 0.000 1.175 91 L HN 0.568 nan 8.230 nan 0.000 0.431 92 T N -0.340 114.339 114.554 0.207 0.000 2.900 92 T HA 0.142 4.485 4.350 -0.012 0.000 0.307 92 T C -1.513 173.285 174.700 0.163 0.000 1.065 92 T CA -1.437 60.769 62.100 0.176 0.000 1.105 92 T CB 0.787 69.732 68.868 0.129 0.000 0.979 92 T HN 0.451 nan 8.240 nan 0.000 0.544 93 P HA -0.183 nan 4.420 nan 0.000 0.217 93 P C 0.849 178.159 177.300 0.017 0.000 1.148 93 P CA 1.678 64.809 63.100 0.052 0.000 0.828 93 P CB -0.163 31.561 31.700 0.040 0.000 0.783 94 D N -1.862 118.563 120.400 0.041 0.000 2.269 94 D HA -0.105 4.528 4.640 -0.012 0.000 0.208 94 D C 1.087 177.407 176.300 0.034 0.000 0.963 94 D CA 0.023 54.039 54.000 0.027 0.000 0.864 94 D CB -0.878 39.942 40.800 0.034 0.000 0.936 94 D HN 0.020 nan 8.370 nan 0.000 0.505 95 N N 0.913 119.655 118.700 0.070 0.000 2.458 95 N HA -0.053 4.680 4.740 -0.012 0.000 0.258 95 N C -0.163 175.375 175.510 0.047 0.000 1.219 95 N CA 0.168 53.277 53.050 0.099 0.000 0.902 95 N CB 1.168 39.760 38.487 0.174 0.000 1.076 95 N HN 0.003 nan 8.380 nan 0.000 0.455 96 D N 2.207 122.587 120.400 -0.033 0.000 2.269 96 D HA -0.034 4.599 4.640 -0.012 0.000 0.208 96 D C 0.958 177.120 176.300 -0.230 0.000 0.963 96 D CA 1.041 54.931 54.000 -0.185 0.000 0.864 96 D CB -0.073 40.532 40.800 -0.325 0.000 0.936 96 D HN 0.572 nan 8.370 nan 0.000 0.505 97 F N 1.010 120.978 119.950 0.029 0.000 2.615 97 F HA 0.213 4.733 4.527 -0.012 0.000 0.297 97 F C 1.358 177.188 175.800 0.049 0.000 1.124 97 F CA -0.205 57.817 58.000 0.035 0.000 1.451 97 F CB -0.116 38.908 39.000 0.039 0.000 1.103 97 F HN -0.186 nan 8.300 nan 0.000 0.569 98 A N 1.274 124.214 122.820 0.199 0.000 2.476 98 A HA 0.431 4.744 4.320 -0.012 0.000 0.275 98 A C 1.103 178.734 177.584 0.078 0.000 1.133 98 A CA 0.354 52.486 52.037 0.157 0.000 0.797 98 A CB -0.770 18.306 19.000 0.126 0.000 1.081 98 A HN 0.354 nan 8.150 nan 0.000 0.510 99 G N 1.616 110.485 108.800 0.115 0.000 2.608 99 G HA2 0.324 4.277 3.960 -0.012 0.000 0.212 99 G HA3 0.324 4.277 3.960 -0.012 0.000 0.212 99 G C 0.157 175.050 174.900 -0.012 0.000 1.572 99 G CA 0.613 45.751 45.100 0.063 0.000 1.064 99 G HN 0.774 nan 8.290 nan 0.000 0.556 100 D N -1.804 118.609 120.400 0.022 0.000 2.530 100 D HA 0.408 5.041 4.640 -0.012 0.000 0.253 100 D C 0.675 177.084 176.300 0.181 0.000 1.338 100 D CA 0.138 54.130 54.000 -0.014 0.000 0.806 100 D CB -0.051 40.674 40.800 -0.126 0.000 1.160 100 D HN 0.505 nan 8.370 nan 0.000 0.514 101 A N 0.479 123.379 122.820 0.133 0.000 2.371 101 A HA 0.499 4.812 4.320 -0.012 0.000 0.257 101 A C 0.495 177.980 177.584 -0.166 0.000 1.089 101 A CA -0.265 51.795 52.037 0.039 0.000 0.794 101 A CB 0.643 19.684 19.000 0.068 0.000 1.029 101 A HN 0.146 nan 8.150 nan 0.000 0.488 102 Q N 0.203 119.791 119.800 -0.355 0.000 2.110 102 Q HA 0.190 4.523 4.340 -0.012 0.000 0.232 102 Q C -1.236 174.375 176.000 -0.649 0.000 0.810 102 Q CA -0.010 55.322 55.803 -0.784 0.000 1.083 102 Q CB 0.852 29.266 28.738 -0.539 0.000 1.193 102 Q HN 0.780 nan 8.270 nan 0.000 0.471 103 D N 1.039 121.249 120.400 -0.316 0.000 2.947 103 D HA 0.386 5.019 4.640 -0.012 0.000 0.224 103 D C -1.312 175.115 176.300 0.213 0.000 1.230 103 D CA -0.444 53.566 54.000 0.017 0.000 0.871 103 D CB 2.848 43.648 40.800 0.000 0.000 1.671 103 D HN 0.066 nan 8.370 nan 0.000 0.507 104 I N 1.586 122.334 120.570 0.297 0.000 2.498 104 I HA 0.337 4.500 4.170 -0.012 0.000 0.290 104 I C -2.709 173.481 176.117 0.122 0.000 1.032 104 I CA -2.357 59.076 61.300 0.221 0.000 1.073 104 I CB 2.423 40.543 38.000 0.200 0.000 1.251 104 I HN -0.054 nan 8.210 nan 0.000 0.426 105 P HA 0.101 nan 4.420 nan 0.000 0.267 105 P C 0.376 177.704 177.300 0.047 0.000 1.205 105 P CA -0.252 62.883 63.100 0.058 0.000 0.765 105 P CB 0.631 32.359 31.700 0.046 0.000 0.828 106 M N 3.391 123.017 119.600 0.042 0.000 2.195 106 M HA -0.221 4.252 4.480 -0.012 0.000 0.260 106 M C 1.722 178.037 176.300 0.025 0.000 1.066 106 M CA 1.834 57.154 55.300 0.034 0.000 1.089 106 M CB -0.913 31.706 32.600 0.032 0.000 1.377 106 M HN 0.463 nan 8.290 nan 0.000 0.411 107 E N -1.216 118.999 120.200 0.025 0.000 2.058 107 E HA -0.204 4.139 4.350 -0.012 0.000 0.194 107 E C 1.499 178.109 176.600 0.016 0.000 0.997 107 E CA 2.031 58.442 56.400 0.019 0.000 0.801 107 E CB -0.108 29.604 29.700 0.020 0.000 0.746 107 E HN 0.621 nan 8.360 nan 0.000 0.450 108 T N 1.039 115.604 114.554 0.019 0.000 2.915 108 T HA -0.093 4.250 4.350 -0.012 0.000 0.269 108 T C 1.860 176.563 174.700 0.004 0.000 1.071 108 T CA 0.627 62.736 62.100 0.014 0.000 1.132 108 T CB -0.091 68.790 68.868 0.021 0.000 0.878 108 T HN 0.124 nan 8.240 nan 0.000 0.479 109 L N 0.350 121.576 121.223 0.004 0.000 2.141 109 L HA -0.040 4.293 4.340 -0.012 0.000 0.209 109 L C 2.600 179.468 176.870 -0.004 0.000 1.094 109 L CA 1.298 56.134 54.840 -0.006 0.000 0.763 109 L CB -0.288 41.770 42.059 -0.003 0.000 0.908 109 L HN 0.199 nan 8.230 nan 0.000 0.437 110 E N -0.493 119.708 120.200 0.002 0.000 2.230 110 E HA -0.138 4.204 4.350 -0.012 0.000 0.192 110 E C 2.008 178.609 176.600 0.001 0.000 0.987 110 E CA 0.417 56.818 56.400 0.003 0.000 0.841 110 E CB 0.131 29.834 29.700 0.006 0.000 0.783 110 E HN 0.387 nan 8.360 nan 0.000 0.481 111 E N 0.035 120.237 120.200 0.002 0.000 2.110 111 E HA -0.156 4.187 4.350 -0.012 0.000 0.193 111 E C 1.765 178.364 176.600 -0.001 0.000 0.988 111 E CA 1.233 57.634 56.400 0.002 0.000 0.804 111 E CB 0.159 29.863 29.700 0.005 0.000 0.745 111 E HN 0.129 nan 8.360 nan 0.000 0.458 112 V N 0.990 120.901 119.914 -0.005 0.000 2.951 112 V HA -0.114 3.999 4.120 -0.012 0.000 0.255 112 V C 1.892 177.980 176.094 -0.010 0.000 1.088 112 V CA 1.085 63.380 62.300 -0.010 0.000 1.109 112 V CB -0.226 31.586 31.823 -0.018 0.000 0.724 112 V HN 0.127 nan 8.190 nan 0.000 0.471 113 K N 0.664 121.059 120.400 -0.007 0.000 2.217 113 K HA 0.021 4.334 4.320 -0.012 0.000 0.202 113 K C 2.214 178.813 176.600 -0.002 0.000 1.051 113 K CA 1.272 57.556 56.287 -0.005 0.000 0.952 113 K CB -0.150 32.348 32.500 -0.003 0.000 0.736 113 K HN 0.485 nan 8.250 nan 0.000 0.453 114 A N 0.787 123.606 122.820 -0.001 0.000 1.903 114 A HA 0.003 4.316 4.320 -0.012 0.000 0.213 114 A C 1.492 179.076 177.584 -0.001 0.000 1.185 114 A CA 0.422 52.459 52.037 -0.000 0.000 0.628 114 A CB -0.156 18.845 19.000 0.001 0.000 0.830 114 A HN 0.199 nan 8.150 nan 0.000 0.446 115 S N 0.000 115.699 115.700 -0.002 0.000 2.498 115 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 115 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 115 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 115 S HN 0.000 nan 8.310 nan 0.000 0.517