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 1k5j_1_A DATA FIRST_RESID 15 DATA SEQUENCE VSLIWGCELN EQNKTFEFKX XXXXXXXEHQ LALRTVCLGD KAKDEFHIVE DATA SEQUENCE IVTQEXXXEK SVPIATLKPS ILPMATMVGI ELTPPVTFRL KAGSGPLYIS DATA SEQUENCE GQHVA 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.057 176.094 -0.062 0.000 1.182 15 V CA 0.000 62.271 62.300 -0.048 0.000 1.235 15 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 16 S N 3.266 118.948 115.700 -0.030 0.000 2.648 16 S HA 1.005 5.474 4.470 -0.001 0.000 0.305 16 S C -1.387 173.227 174.600 0.024 0.000 1.094 16 S CA -0.592 57.598 58.200 -0.017 0.000 0.983 16 S CB 1.791 64.990 63.200 -0.001 0.000 1.101 16 S HN 0.785 nan 8.310 nan 0.000 0.514 17 L N 3.095 124.359 121.223 0.068 0.000 2.614 17 L HA 0.527 4.867 4.340 -0.001 0.000 0.264 17 L C -0.639 176.337 176.870 0.176 0.000 0.940 17 L CA -0.413 54.505 54.840 0.130 0.000 0.903 17 L CB 1.591 43.767 42.059 0.195 0.000 1.306 17 L HN 0.775 nan 8.230 nan 0.000 0.410 18 I N 1.160 121.812 120.570 0.136 0.000 2.752 18 I HA 0.357 4.527 4.170 -0.001 0.000 0.287 18 I C -0.959 175.291 176.117 0.222 0.000 1.188 18 I CA 0.320 61.705 61.300 0.141 0.000 1.427 18 I CB 0.570 38.610 38.000 0.068 0.000 1.365 18 I HN 0.849 nan 8.210 nan 0.000 0.585 19 W N 6.194 127.483 121.300 -0.018 0.000 2.975 19 W HA 0.796 5.456 4.660 -0.000 0.000 0.342 19 W C -0.854 175.594 176.519 -0.119 0.000 1.168 19 W CA -0.333 56.981 57.345 -0.051 0.000 1.141 19 W CB 1.906 31.322 29.460 -0.073 0.000 1.445 19 W HN 0.885 nan 8.180 nan 0.000 0.560 20 G N 0.943 108.973 108.800 -1.284 0.000 2.556 20 G HA2 0.547 4.507 3.960 -0.001 0.000 0.294 20 G HA3 0.547 4.507 3.960 -0.001 0.000 0.294 20 G C -1.676 172.293 174.900 -1.551 0.000 1.516 20 G CA -0.238 44.053 45.100 -1.349 0.000 0.824 20 G HN 1.381 nan 8.290 nan 0.000 0.535 21 C N -0.376 118.165 119.300 -1.265 0.000 3.173 21 C HA 0.920 5.379 4.460 -0.001 0.000 0.310 21 C C -0.763 173.933 174.990 -0.489 0.000 1.306 21 C CA -0.959 57.438 59.018 -1.036 0.000 1.426 21 C CB 1.448 28.187 27.740 -1.668 0.000 1.800 21 C HN 1.108 nan 8.230 nan 0.000 0.470 22 E N 1.273 121.294 120.200 -0.300 0.000 2.199 22 E HA 0.754 5.103 4.350 -0.001 0.000 0.269 22 E C -1.556 174.982 176.600 -0.104 0.000 0.899 22 E CA -0.590 55.725 56.400 -0.141 0.000 0.772 22 E CB 1.376 31.065 29.700 -0.018 0.000 1.155 22 E HN 0.764 nan 8.360 nan 0.000 0.408 23 L N 4.081 125.235 121.223 -0.116 0.000 2.346 23 L HA 0.572 4.912 4.340 -0.001 0.000 0.274 23 L C -0.493 176.349 176.870 -0.046 0.000 1.007 23 L CA -0.871 53.959 54.840 -0.018 0.000 0.818 23 L CB 1.621 43.698 42.059 0.029 0.000 1.284 23 L HN 0.703 nan 8.230 nan 0.000 0.424 24 N N -0.773 117.927 118.700 -0.000 0.000 3.277 24 N HA 0.146 4.886 4.740 -0.001 0.000 0.278 24 N C 0.081 175.600 175.510 0.015 0.000 1.544 24 N CA -0.928 52.120 53.050 -0.003 0.000 0.869 24 N CB 0.735 39.209 38.487 -0.022 0.000 1.584 24 N HN 0.453 nan 8.380 nan 0.000 0.564 25 E N -0.518 119.686 120.200 0.007 0.000 2.097 25 E HA -0.266 4.084 4.350 -0.001 0.000 0.196 25 E C 1.157 177.765 176.600 0.014 0.000 1.000 25 E CA 1.981 58.384 56.400 0.005 0.000 0.804 25 E CB -0.013 29.686 29.700 -0.002 0.000 0.740 25 E HN 0.604 nan 8.360 nan 0.000 0.454 26 Q N -0.328 119.482 119.800 0.017 0.000 2.083 26 Q HA -0.023 4.317 4.340 -0.001 0.000 0.198 26 Q C 0.287 176.307 176.000 0.033 0.000 0.969 26 Q CA 0.733 56.549 55.803 0.022 0.000 0.838 26 Q CB 0.174 28.924 28.738 0.021 0.000 0.900 26 Q HN 0.115 nan 8.270 nan 0.000 0.436 27 N N 0.754 119.480 118.700 0.044 0.000 2.904 27 N HA 0.138 4.878 4.740 -0.001 0.000 0.257 27 N C -0.391 175.169 175.510 0.082 0.000 1.363 27 N CA -0.029 53.062 53.050 0.069 0.000 0.856 27 N CB 1.037 39.579 38.487 0.091 0.000 1.166 27 N HN 0.135 nan 8.380 nan 0.000 0.499 28 K N -0.185 120.256 120.400 0.070 0.000 2.442 28 K HA 0.008 4.327 4.320 -0.001 0.000 0.198 28 K C 0.262 176.934 176.600 0.119 0.000 1.042 28 K CA 0.840 57.173 56.287 0.077 0.000 0.958 28 K CB 0.234 32.768 32.500 0.055 0.000 0.766 28 K HN 0.193 nan 8.250 nan 0.000 0.474 29 T N 0.105 114.741 114.554 0.137 0.000 2.893 29 T HA 0.449 4.798 4.350 -0.001 0.000 0.291 29 T C -1.526 173.332 174.700 0.263 0.000 1.028 29 T CA -0.582 61.626 62.100 0.180 0.000 0.995 29 T CB 1.390 70.322 68.868 0.107 0.000 1.051 29 T HN -0.005 nan 8.240 nan 0.000 0.470 30 F N 2.288 122.353 119.950 0.192 0.000 2.671 30 F HA 0.431 4.957 4.527 -0.001 0.000 0.332 30 F C -0.403 175.571 175.800 0.290 0.000 1.189 30 F CA -0.683 57.461 58.000 0.241 0.000 0.988 30 F CB 1.315 40.489 39.000 0.290 0.000 1.258 30 F HN 0.514 nan 8.300 nan 0.000 0.471 31 E N 6.508 126.565 120.200 -0.237 0.000 2.115 31 E HA 0.187 4.537 4.350 -0.001 0.000 0.282 31 E C -1.437 175.092 176.600 -0.117 0.000 0.987 31 E CA -0.804 55.538 56.400 -0.097 0.000 0.797 31 E CB 0.760 30.384 29.700 -0.127 0.000 1.086 31 E HN 0.524 nan 8.360 nan 0.000 0.397 32 F N 5.827 125.814 119.950 0.061 0.000 2.434 32 F HA 0.295 4.821 4.527 -0.001 0.000 0.358 32 F C -0.546 175.232 175.800 -0.036 0.000 1.136 32 F CA -0.223 57.869 58.000 0.153 0.000 1.157 32 F CB 0.185 39.348 39.000 0.271 0.000 1.167 32 F HN 0.300 nan 8.300 nan 0.000 0.539 43 H N -0.137 118.970 119.070 0.061 0.000 2.569 43 H HA 0.918 5.474 4.556 0.000 0.000 0.357 43 H C 0.450 175.864 175.328 0.143 0.000 1.153 43 H CA 0.523 56.643 56.048 0.121 0.000 1.193 43 H CB 2.103 32.031 29.762 0.277 0.000 1.602 43 H HN 1.072 nan 8.280 nan 0.000 0.523 44 Q N 1.628 121.584 119.800 0.259 0.000 2.309 44 Q HA 0.547 4.886 4.340 -0.001 0.000 0.273 44 Q C -1.723 174.378 176.000 0.169 0.000 1.040 44 Q CA -0.885 55.026 55.803 0.180 0.000 0.834 44 Q CB 1.981 30.763 28.738 0.073 0.000 1.345 44 Q HN 0.725 nan 8.270 nan 0.000 0.414 45 L N 2.138 123.397 121.223 0.060 0.000 2.298 45 L HA 0.860 5.199 4.340 -0.001 0.000 0.284 45 L C -0.210 176.587 176.870 -0.123 0.000 1.013 45 L CA -0.924 53.807 54.840 -0.181 0.000 0.824 45 L CB 1.415 43.112 42.059 -0.604 0.000 1.221 45 L HN 0.967 nan 8.230 nan 0.000 0.418 46 A N 6.637 129.404 122.820 -0.089 0.000 2.260 46 A HA 0.581 4.901 4.320 -0.001 0.000 0.314 46 A C -0.480 177.082 177.584 -0.036 0.000 1.257 46 A CA -0.568 51.447 52.037 -0.036 0.000 0.871 46 A CB 0.554 19.549 19.000 -0.008 0.000 1.166 46 A HN 0.734 nan 8.150 nan 0.000 0.522 47 L N 2.623 123.839 121.223 -0.012 0.000 2.395 47 L HA 0.391 4.730 4.340 -0.001 0.000 0.269 47 L C 1.130 178.017 176.870 0.029 0.000 1.133 47 L CA -0.732 54.118 54.840 0.016 0.000 0.812 47 L CB 0.700 42.780 42.059 0.035 0.000 1.125 47 L HN 0.816 nan 8.230 nan 0.000 0.452 48 R N 0.388 120.911 120.500 0.039 0.000 2.306 48 R HA 0.240 4.579 4.340 -0.001 0.000 0.183 48 R C 0.244 176.555 176.300 0.019 0.000 0.937 48 R CA 0.725 56.841 56.100 0.027 0.000 1.118 48 R CB 0.271 30.588 30.300 0.028 0.000 1.224 48 R HN 0.799 nan 8.270 nan 0.000 0.597 49 T N -1.869 112.694 114.554 0.015 0.000 2.868 49 T HA 0.675 5.025 4.350 -0.001 0.000 0.306 49 T C -0.802 173.896 174.700 -0.003 0.000 1.224 49 T CA -0.728 61.376 62.100 0.005 0.000 1.012 49 T CB 2.347 71.214 68.868 -0.002 0.000 1.221 49 T HN -0.166 nan 8.240 nan 0.000 0.499 50 V N 1.136 121.049 119.914 -0.000 0.000 2.638 50 V HA 0.766 4.886 4.120 -0.001 0.000 0.306 50 V C -0.012 176.083 176.094 0.002 0.000 1.052 50 V CA -0.729 61.567 62.300 -0.007 0.000 0.885 50 V CB 1.078 32.899 31.823 -0.004 0.000 0.999 50 V HN 1.511 nan 8.190 nan 0.000 0.424 51 C N 3.883 123.192 119.300 0.015 0.000 3.170 51 C HA 0.801 5.260 4.460 -0.001 0.000 0.319 51 C C -0.826 174.164 174.990 0.001 0.000 1.260 51 C CA -1.106 57.923 59.018 0.019 0.000 1.374 51 C CB 0.618 28.386 27.740 0.046 0.000 1.739 51 C HN 0.784 nan 8.230 nan 0.000 0.479 52 L N 2.354 123.535 121.223 -0.070 0.000 2.379 52 L HA 0.669 5.008 4.340 -0.001 0.000 0.269 52 L C 1.169 178.005 176.870 -0.056 0.000 1.084 52 L CA 0.064 54.796 54.840 -0.181 0.000 0.802 52 L CB 0.792 42.676 42.059 -0.292 0.000 1.175 52 L HN 1.077 nan 8.230 nan 0.000 0.448 53 G N -0.038 108.687 108.800 -0.125 0.000 2.539 53 G HA2 0.103 4.062 3.960 -0.001 0.000 0.258 53 G HA3 0.103 4.062 3.960 -0.001 0.000 0.258 53 G C 0.558 175.456 174.900 -0.004 0.000 1.202 53 G CA -0.303 44.830 45.100 0.056 0.000 0.851 53 G HN 0.856 nan 8.290 nan 0.000 0.556 54 D N 0.242 120.657 120.400 0.026 0.000 2.310 54 D HA -0.079 4.561 4.640 -0.001 0.000 0.212 54 D C 1.286 177.579 176.300 -0.011 0.000 0.965 54 D CA 0.777 54.775 54.000 -0.003 0.000 0.879 54 D CB 0.220 41.022 40.800 0.003 0.000 0.921 54 D HN 0.230 nan 8.370 nan 0.000 0.510 55 K N 0.321 120.717 120.400 -0.006 0.000 2.387 55 K HA 0.350 4.670 4.320 -0.001 0.000 0.198 55 K C 0.428 177.021 176.600 -0.011 0.000 1.022 55 K CA -0.177 56.107 56.287 -0.007 0.000 1.128 55 K CB 0.551 33.052 32.500 0.002 0.000 0.853 55 K HN 0.213 nan 8.250 nan 0.000 0.523 56 A N 1.727 124.528 122.820 -0.032 0.000 2.462 56 A HA 0.091 4.410 4.320 -0.001 0.000 0.243 56 A C 0.211 177.813 177.584 0.030 0.000 1.076 56 A CA -0.164 51.865 52.037 -0.014 0.000 0.773 56 A CB 0.106 19.024 19.000 -0.138 0.000 1.010 56 A HN 0.180 nan 8.150 nan 0.000 0.493 57 K N 1.003 121.458 120.400 0.092 0.000 2.489 57 K HA -0.045 4.274 4.320 -0.001 0.000 0.278 57 K C -0.272 176.378 176.600 0.084 0.000 1.000 57 K CA 0.149 56.476 56.287 0.067 0.000 1.012 57 K CB 0.318 32.846 32.500 0.046 0.000 0.903 57 K HN 0.683 nan 8.250 nan 0.000 0.485 58 D N 4.722 125.127 120.400 0.009 0.000 2.597 58 D HA -0.010 4.629 4.640 -0.001 0.000 0.228 58 D C -0.718 175.535 176.300 -0.079 0.000 1.120 58 D CA 0.186 54.164 54.000 -0.036 0.000 1.083 58 D CB -0.188 40.579 40.800 -0.055 0.000 1.116 58 D HN 0.549 nan 8.370 nan 0.000 0.487 59 E N -0.243 119.932 120.200 -0.043 0.000 2.458 59 E HA 0.332 4.681 4.350 -0.001 0.000 0.278 59 E C -0.762 175.782 176.600 -0.093 0.000 1.004 59 E CA -1.028 55.291 56.400 -0.134 0.000 0.823 59 E CB 0.342 30.001 29.700 -0.069 0.000 1.396 59 E HN -0.046 nan 8.360 nan 0.000 0.463 60 F N 0.942 120.928 119.950 0.061 0.000 2.484 60 F HA 0.228 4.755 4.527 -0.001 0.000 0.360 60 F C 0.265 176.088 175.800 0.039 0.000 1.101 60 F CA 0.323 58.374 58.000 0.086 0.000 1.251 60 F CB 0.458 39.478 39.000 0.034 0.000 1.132 60 F HN 0.365 nan 8.300 nan 0.000 0.570 61 H N 3.356 122.537 119.070 0.185 0.000 2.489 61 H HA 0.605 5.160 4.556 -0.001 0.000 0.343 61 H C -0.655 174.735 175.328 0.104 0.000 1.086 61 H CA -0.624 55.482 56.048 0.097 0.000 1.198 61 H CB 1.419 31.201 29.762 0.034 0.000 1.490 61 H HN 0.403 nan 8.280 nan 0.000 0.504 62 I N 2.972 123.637 120.570 0.159 0.000 2.466 62 I HA 0.268 4.438 4.170 -0.001 0.000 0.289 62 I C -0.797 175.385 176.117 0.108 0.000 1.026 62 I CA -0.993 60.377 61.300 0.118 0.000 1.078 62 I CB 2.098 40.143 38.000 0.074 0.000 1.249 62 I HN 0.269 nan 8.210 nan 0.000 0.429 63 V N 7.332 127.314 119.914 0.114 0.000 2.513 63 V HA 0.610 4.730 4.120 -0.001 0.000 0.299 63 V C -0.585 175.594 176.094 0.143 0.000 1.035 63 V CA 0.048 62.428 62.300 0.133 0.000 0.889 63 V CB 1.831 33.732 31.823 0.130 0.000 0.988 63 V HN 0.902 nan 8.190 nan 0.000 0.440 64 E N 6.120 126.416 120.200 0.160 0.000 2.369 64 E HA 0.598 4.947 4.350 -0.001 0.000 0.270 64 E C -1.330 175.367 176.600 0.161 0.000 0.909 64 E CA -1.062 55.420 56.400 0.137 0.000 0.775 64 E CB 2.622 32.373 29.700 0.085 0.000 1.270 64 E HN 0.601 nan 8.360 nan 0.000 0.445 65 I N 1.808 122.441 120.570 0.104 0.000 2.385 65 I HA 0.269 4.439 4.170 -0.001 0.000 0.294 65 I C -0.673 175.429 176.117 -0.025 0.000 0.988 65 I CA -1.146 60.154 61.300 0.001 0.000 1.265 65 I CB 1.730 39.714 38.000 -0.027 0.000 1.388 65 I HN 0.341 nan 8.210 nan 0.000 0.480 66 V N 4.774 124.649 119.914 -0.065 0.000 2.459 66 V HA 0.614 4.734 4.120 -0.001 0.000 0.295 66 V C 0.079 176.136 176.094 -0.060 0.000 1.029 66 V CA -0.419 61.857 62.300 -0.041 0.000 0.874 66 V CB 1.568 33.380 31.823 -0.019 0.000 0.985 66 V HN 0.909 nan 8.190 nan 0.000 0.438 67 T N 1.087 115.617 114.554 -0.040 0.000 2.841 67 T HA 0.806 5.155 4.350 -0.001 0.000 0.296 67 T C -0.410 174.274 174.700 -0.027 0.000 1.166 67 T CA -0.457 61.619 62.100 -0.040 0.000 1.007 67 T CB 1.747 70.593 68.868 -0.036 0.000 1.253 67 T HN 0.947 nan 8.240 nan 0.000 0.511 68 Q N -0.650 119.135 119.800 -0.026 0.000 2.278 68 Q HA 0.752 5.091 4.340 -0.001 0.000 0.257 68 Q C -0.148 175.843 176.000 -0.015 0.000 0.928 68 Q CA -0.264 55.527 55.803 -0.019 0.000 0.932 68 Q CB 0.144 28.869 28.738 -0.021 0.000 1.221 68 Q HN 1.346 nan 8.270 nan 0.000 0.434 74 K N 2.544 122.939 120.400 -0.008 0.000 2.376 74 K HA 0.484 4.804 4.320 -0.001 0.000 0.257 74 K C -1.247 175.350 176.600 -0.004 0.000 0.939 74 K CA -0.500 55.784 56.287 -0.005 0.000 0.809 74 K CB 1.419 33.916 32.500 -0.006 0.000 1.121 74 K HN 0.448 nan 8.250 nan 0.000 0.425 75 S N 1.557 117.258 115.700 0.003 0.000 2.472 75 S HA 0.540 5.010 4.470 -0.001 0.000 0.303 75 S C -0.635 173.975 174.600 0.016 0.000 1.099 75 S CA -0.795 57.411 58.200 0.010 0.000 1.077 75 S CB 1.794 65.004 63.200 0.017 0.000 1.031 75 S HN 0.240 nan 8.310 nan 0.000 0.487 76 V N 3.766 123.694 119.914 0.023 0.000 2.380 76 V HA 0.405 4.525 4.120 -0.001 0.000 0.286 76 V C -2.602 173.521 176.094 0.049 0.000 1.015 76 V CA -1.967 60.351 62.300 0.030 0.000 0.834 76 V CB 1.246 33.084 31.823 0.026 0.000 1.009 76 V HN 0.741 nan 8.190 nan 0.000 0.428 77 P HA 0.219 nan 4.420 nan 0.000 0.267 77 P C 0.746 178.083 177.300 0.062 0.000 1.205 77 P CA 0.236 63.370 63.100 0.056 0.000 0.765 77 P CB 0.512 32.233 31.700 0.036 0.000 0.828 78 I N 0.511 121.131 120.570 0.083 0.000 4.403 78 I HA 0.645 4.815 4.170 -0.001 0.000 0.331 78 I C 0.215 176.376 176.117 0.072 0.000 1.327 78 I CA -0.228 61.121 61.300 0.081 0.000 1.175 78 I CB 0.649 38.716 38.000 0.112 0.000 1.165 78 I HN 0.149 nan 8.210 nan 0.000 0.413 79 A N 0.613 123.478 122.820 0.075 0.000 2.577 79 A HA 0.747 5.067 4.320 -0.001 0.000 0.297 79 A C -0.770 176.863 177.584 0.081 0.000 1.060 79 A CA -0.302 51.777 52.037 0.069 0.000 0.697 79 A CB 1.366 20.406 19.000 0.066 0.000 1.281 79 A HN 0.080 nan 8.150 nan 0.000 0.402 80 T N 2.748 117.353 114.554 0.085 0.000 2.847 80 T HA 0.625 4.974 4.350 -0.001 0.000 0.291 80 T C -0.570 174.228 174.700 0.164 0.000 0.998 80 T CA -0.125 62.049 62.100 0.123 0.000 0.967 80 T CB 0.298 69.211 68.868 0.074 0.000 0.954 80 T HN 0.507 nan 8.240 nan 0.000 0.441 81 L N 2.426 123.768 121.223 0.199 0.000 2.309 81 L HA 0.776 5.116 4.340 -0.001 0.000 0.261 81 L C -0.336 176.637 176.870 0.171 0.000 1.021 81 L CA -1.132 53.793 54.840 0.142 0.000 0.823 81 L CB 2.356 44.436 42.059 0.035 0.000 1.366 81 L HN 0.409 nan 8.230 nan 0.000 0.423 82 K N 1.111 121.534 120.400 0.038 0.000 2.575 82 K HA 0.300 4.619 4.320 -0.001 0.000 0.255 82 K C -2.472 174.067 176.600 -0.102 0.000 0.953 82 K CA -1.209 55.028 56.287 -0.082 0.000 0.840 82 K CB 2.628 34.925 32.500 -0.339 0.000 1.303 82 K HN 0.039 nan 8.250 nan 0.000 0.438 83 P HA -0.278 nan 4.420 nan 0.000 0.217 83 P C 0.847 178.102 177.300 -0.074 0.000 1.162 83 P CA 1.903 64.945 63.100 -0.096 0.000 0.901 83 P CB 0.192 31.839 31.700 -0.089 0.000 0.793 84 S N -2.851 112.798 115.700 -0.085 0.000 2.603 84 S HA 0.050 4.519 4.470 -0.001 0.000 0.220 84 S C 1.524 176.092 174.600 -0.054 0.000 0.967 84 S CA 0.361 58.522 58.200 -0.066 0.000 0.920 84 S CB -0.686 62.472 63.200 -0.071 0.000 0.773 84 S HN -0.056 nan 8.310 nan 0.000 0.529 85 I N -0.121 120.414 120.570 -0.057 0.000 3.570 85 I HA 0.451 4.620 4.170 -0.001 0.000 0.270 85 I C 0.444 176.567 176.117 0.009 0.000 1.162 85 I CA 0.375 61.666 61.300 -0.015 0.000 1.413 85 I CB -0.234 37.770 38.000 0.007 0.000 1.437 85 I HN 0.306 nan 8.210 nan 0.000 0.457 86 L N 4.179 125.407 121.223 0.009 0.000 2.595 86 L HA 0.283 4.623 4.340 -0.001 0.000 0.259 86 L C -2.090 174.779 176.870 -0.002 0.000 1.033 86 L CA -0.874 53.977 54.840 0.018 0.000 0.901 86 L CB 2.158 44.248 42.059 0.052 0.000 1.151 86 L HN -0.115 nan 8.230 nan 0.000 0.453 87 P HA -0.070 nan 4.420 nan 0.000 0.230 87 P C 0.083 177.363 177.300 -0.032 0.000 1.158 87 P CA 0.742 63.817 63.100 -0.041 0.000 0.769 87 P CB 0.328 32.005 31.700 -0.037 0.000 0.807 88 M N -2.917 116.676 119.600 -0.011 0.000 2.880 88 M HA 0.777 5.257 4.480 -0.001 0.000 0.269 88 M C -2.294 174.011 176.300 0.008 0.000 1.248 88 M CA -1.166 54.131 55.300 -0.004 0.000 0.821 88 M CB 2.242 34.840 32.600 -0.003 0.000 1.650 88 M HN -0.251 nan 8.290 nan 0.000 0.479 89 A N 0.567 123.394 122.820 0.010 0.000 2.547 89 A HA 0.767 5.086 4.320 -0.001 0.000 0.297 89 A C -1.086 176.507 177.584 0.014 0.000 1.056 89 A CA -0.634 51.413 52.037 0.016 0.000 0.688 89 A CB 1.931 20.946 19.000 0.025 0.000 1.282 89 A HN 0.770 nan 8.150 nan 0.000 0.400 90 T N 4.119 118.682 114.554 0.015 0.000 2.743 90 T HA 0.444 4.793 4.350 -0.001 0.000 0.293 90 T C 0.157 174.868 174.700 0.019 0.000 0.945 90 T CA -0.202 61.906 62.100 0.014 0.000 1.030 90 T CB 0.193 69.068 68.868 0.011 0.000 0.912 90 T HN 0.521 nan 8.240 nan 0.000 0.483 91 M N 3.826 123.439 119.600 0.021 0.000 2.180 91 M HA 0.433 4.912 4.480 -0.001 0.000 0.358 91 M C -0.481 175.833 176.300 0.024 0.000 1.233 91 M CA -0.636 54.680 55.300 0.027 0.000 1.114 91 M CB 0.911 33.531 32.600 0.033 0.000 1.594 91 M HN 0.243 nan 8.290 nan 0.000 0.467 92 V N 1.175 121.103 119.914 0.024 0.000 2.638 92 V HA 0.639 4.759 4.120 -0.001 0.000 0.306 92 V C 0.836 176.943 176.094 0.021 0.000 1.052 92 V CA -0.328 61.984 62.300 0.020 0.000 0.885 92 V CB 1.635 33.468 31.823 0.017 0.000 0.999 92 V HN 1.082 nan 8.190 nan 0.000 0.424 93 G N 4.389 113.200 108.800 0.018 0.000 2.168 93 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.257 93 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.257 93 G C 0.021 174.934 174.900 0.022 0.000 0.997 93 G CA 0.431 45.542 45.100 0.018 0.000 0.708 93 G HN 0.652 nan 8.290 nan 0.000 0.520 94 I N 0.862 121.448 120.570 0.027 0.000 2.287 94 I HA 0.347 4.517 4.170 -0.001 0.000 0.290 94 I C 0.092 176.227 176.117 0.030 0.000 1.069 94 I CA -0.215 61.107 61.300 0.036 0.000 1.237 94 I CB 1.017 39.050 38.000 0.054 0.000 1.418 94 I HN 0.094 nan 8.210 nan 0.000 0.481 95 E N 6.714 126.929 120.200 0.026 0.000 2.176 95 E HA 0.611 4.960 4.350 -0.001 0.000 0.267 95 E C -1.204 175.414 176.600 0.029 0.000 0.893 95 E CA -0.514 55.898 56.400 0.021 0.000 0.761 95 E CB 2.113 31.824 29.700 0.018 0.000 1.133 95 E HN 0.431 nan 8.360 nan 0.000 0.409 96 L N 1.824 123.066 121.223 0.032 0.000 2.342 96 L HA 0.547 4.887 4.340 -0.001 0.000 0.271 96 L C -0.185 176.737 176.870 0.086 0.000 1.008 96 L CA -0.902 53.965 54.840 0.046 0.000 0.818 96 L CB 2.135 44.218 42.059 0.039 0.000 1.296 96 L HN 0.395 nan 8.230 nan 0.000 0.427 97 T N 2.899 117.500 114.554 0.078 0.000 2.749 97 T HA 0.346 4.695 4.350 -0.001 0.000 0.287 97 T C -2.344 172.412 174.700 0.093 0.000 0.970 97 T CA -1.066 61.094 62.100 0.099 0.000 0.980 97 T CB 1.024 69.927 68.868 0.059 0.000 0.924 97 T HN 0.365 nan 8.240 nan 0.000 0.456 98 P HA 0.238 nan 4.420 nan 0.000 0.269 98 P C -2.682 174.581 177.300 -0.062 0.000 1.215 98 P CA -1.161 61.934 63.100 -0.009 0.000 0.780 98 P CB -0.294 31.247 31.700 -0.264 0.000 0.898 99 P HA 0.298 nan 4.420 nan 0.000 0.286 99 P C -1.054 176.204 177.300 -0.070 0.000 1.261 99 P CA -0.442 62.580 63.100 -0.129 0.000 0.821 99 P CB 0.883 32.497 31.700 -0.143 0.000 1.013 100 V N -0.457 119.428 119.914 -0.048 0.000 2.808 100 V HA 0.576 4.695 4.120 -0.001 0.000 0.308 100 V C -0.322 175.636 176.094 -0.226 0.000 1.099 100 V CA -0.554 61.653 62.300 -0.155 0.000 0.920 100 V CB 1.770 33.453 31.823 -0.233 0.000 1.014 100 V HN 0.508 nan 8.190 nan 0.000 0.425 101 T N 4.014 118.402 114.554 -0.277 0.000 2.797 101 T HA 0.737 5.087 4.350 -0.001 0.000 0.279 101 T C -0.818 173.722 174.700 -0.268 0.000 0.991 101 T CA -0.043 61.955 62.100 -0.171 0.000 0.979 101 T CB 0.952 69.785 68.868 -0.058 0.000 0.943 101 T HN 0.426 nan 8.240 nan 0.000 0.444 102 F N 2.240 122.322 119.950 0.220 0.000 2.427 102 F HA 0.603 5.129 4.527 -0.002 0.000 0.346 102 F C 0.677 176.575 175.800 0.163 0.000 1.120 102 F CA -1.027 57.092 58.000 0.198 0.000 1.033 102 F CB 1.442 40.599 39.000 0.262 0.000 1.126 102 F HN 0.244 nan 8.300 nan 0.000 0.462 103 R N 3.215 123.878 120.500 0.272 0.000 2.621 103 R HA 0.568 4.907 4.340 -0.001 0.000 0.292 103 R C -1.627 174.765 176.300 0.153 0.000 0.969 103 R CA -1.055 55.153 56.100 0.180 0.000 0.887 103 R CB 1.413 31.779 30.300 0.111 0.000 1.180 103 R HN 0.665 nan 8.270 nan 0.000 0.450 104 L N 5.228 126.525 121.223 0.123 0.000 2.401 104 L HA 0.185 4.524 4.340 -0.001 0.000 0.283 104 L C 1.161 178.068 176.870 0.061 0.000 1.151 104 L CA 0.576 55.471 54.840 0.092 0.000 0.942 104 L CB 0.356 42.459 42.059 0.074 0.000 1.283 104 L HN 0.782 nan 8.230 nan 0.000 0.442 105 K N 3.072 123.509 120.400 0.062 0.000 2.097 105 K HA 0.048 4.367 4.320 -0.001 0.000 0.206 105 K C 0.290 176.901 176.600 0.018 0.000 1.049 105 K CA 1.148 57.459 56.287 0.040 0.000 0.933 105 K CB 0.217 32.743 32.500 0.043 0.000 0.717 105 K HN 0.698 nan 8.250 nan 0.000 0.442 106 A N -0.756 122.069 122.820 0.008 0.000 2.594 106 A HA 0.592 4.912 4.320 -0.001 0.000 0.295 106 A C -0.752 176.743 177.584 -0.148 0.000 1.071 106 A CA -0.159 51.855 52.037 -0.038 0.000 0.685 106 A CB 1.638 20.635 19.000 -0.005 0.000 1.285 106 A HN 0.337 nan 8.150 nan 0.000 0.405 107 G N -0.305 108.327 108.800 -0.280 0.000 2.697 107 G HA2 0.331 4.290 3.960 -0.001 0.000 0.686 107 G HA3 0.331 4.290 3.960 -0.001 0.000 0.686 107 G C 0.598 175.245 174.900 -0.421 0.000 1.179 107 G CA 0.383 45.037 45.100 -0.743 0.000 0.765 107 G HN 2.199 nan 8.290 nan 0.000 0.649 108 S N 0.685 116.192 115.700 -0.321 0.000 2.414 108 S HA 0.457 4.927 4.470 -0.001 0.000 0.227 108 S C 2.103 176.745 174.600 0.071 0.000 1.022 108 S CA 1.464 59.635 58.200 -0.047 0.000 0.958 108 S CB -0.241 62.960 63.200 0.002 0.000 0.797 108 S HN 2.925 nan 8.310 nan 0.000 0.493 109 G N 1.740 110.732 108.800 0.320 0.000 2.725 109 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.220 109 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.220 109 G C -3.094 171.812 174.900 0.010 0.000 1.357 109 G CA -0.507 44.681 45.100 0.146 0.000 0.866 109 G HN 0.499 nan 8.290 nan 0.000 0.548 110 P HA 0.445 nan 4.420 nan 0.000 0.271 110 P C -0.393 176.595 177.300 -0.520 0.000 1.218 110 P CA -0.082 62.817 63.100 -0.335 0.000 0.780 110 P CB 1.345 32.783 31.700 -0.436 0.000 0.901 111 L N 3.868 124.789 121.223 -0.503 0.000 2.381 111 L HA 0.480 4.819 4.340 -0.001 0.000 0.274 111 L C -1.157 175.411 176.870 -0.502 0.000 0.988 111 L CA -0.886 53.696 54.840 -0.430 0.000 0.824 111 L CB 1.009 42.980 42.059 -0.147 0.000 1.263 111 L HN 0.259 nan 8.230 nan 0.000 0.410 112 Y N 4.976 125.196 120.300 -0.134 0.000 2.387 112 Y HA 0.614 5.164 4.550 -0.001 0.000 0.336 112 Y C -0.045 175.731 175.900 -0.207 0.000 1.067 112 Y CA -0.772 57.213 58.100 -0.192 0.000 1.114 112 Y CB 1.690 40.041 38.460 -0.182 0.000 1.208 112 Y HN 0.344 nan 8.280 nan 0.000 0.458 113 I N 2.646 123.128 120.570 -0.147 0.000 2.466 113 I HA 0.376 4.545 4.170 -0.001 0.000 0.289 113 I C -0.641 175.340 176.117 -0.227 0.000 1.026 113 I CA -0.625 60.561 61.300 -0.191 0.000 1.078 113 I CB 1.931 39.739 38.000 -0.319 0.000 1.249 113 I HN 0.646 nan 8.210 nan 0.000 0.429 114 S N 3.990 119.652 115.700 -0.064 0.000 2.621 114 S HA 1.000 5.470 4.470 -0.001 0.000 0.302 114 S C -0.325 174.390 174.600 0.192 0.000 1.093 114 S CA -0.601 57.593 58.200 -0.011 0.000 1.017 114 S CB 2.499 65.678 63.200 -0.035 0.000 1.077 114 S HN 0.972 nan 8.310 nan 0.000 0.517 115 G N 0.281 109.267 108.800 0.311 0.000 2.495 115 G HA2 0.510 4.469 3.960 -0.001 0.000 0.294 115 G HA3 0.510 4.469 3.960 -0.001 0.000 0.294 115 G C -2.308 172.715 174.900 0.205 0.000 1.397 115 G CA -0.850 44.395 45.100 0.242 0.000 0.790 115 G HN 0.723 nan 8.290 nan 0.000 0.486 116 Q N -0.124 119.726 119.800 0.084 0.000 2.325 116 Q HA 0.357 4.697 4.340 -0.001 0.000 0.270 116 Q C -1.335 174.698 176.000 0.056 0.000 1.020 116 Q CA -0.869 54.987 55.803 0.088 0.000 0.785 116 Q CB 2.352 31.119 28.738 0.050 0.000 1.259 116 Q HN 0.634 nan 8.270 nan 0.000 0.452 117 H N 2.543 121.610 119.070 -0.004 0.000 2.741 117 H HA 0.371 4.927 4.556 0.000 0.000 0.282 117 H C -0.898 174.473 175.328 0.071 0.000 1.122 117 H CA -0.636 55.401 56.048 -0.019 0.000 1.293 117 H CB 0.172 29.963 29.762 0.048 0.000 1.415 117 H HN 0.397 nan 8.280 nan 0.000 0.472 118 V N 2.821 122.647 119.914 -0.147 0.000 2.612 118 V HA 0.977 5.097 4.120 -0.001 0.000 0.301 118 V C -0.214 175.717 176.094 -0.271 0.000 1.046 118 V CA -0.061 62.127 62.300 -0.187 0.000 0.946 118 V CB 1.022 32.798 31.823 -0.077 0.000 1.003 118 V HN 0.959 nan 8.190 nan 0.000 0.459 119 A N 0.000 122.662 122.820 -0.263 0.000 2.254 119 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 119 A CA 0.000 51.840 52.037 -0.329 0.000 0.836 119 A CB 0.000 18.718 19.000 -0.471 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486