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 1j1x_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNAWPYTFGG DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.273 176.300 -0.044 0.000 2.045 1 D CA 0.000 53.963 54.000 -0.061 0.000 0.868 1 D CB 0.000 40.743 40.800 -0.095 0.000 0.688 2 I N 1.311 121.849 120.570 -0.052 0.000 2.471 2 I HA 0.146 4.317 4.170 0.001 0.000 0.286 2 I C 0.285 176.375 176.117 -0.044 0.000 1.079 2 I CA -0.127 61.149 61.300 -0.039 0.000 1.398 2 I CB 0.527 38.499 38.000 -0.047 0.000 1.403 2 I HN 0.094 nan 8.210 nan 0.000 0.530 3 V N 8.100 128.000 119.914 -0.023 0.000 2.394 3 V HA 0.365 4.485 4.120 0.001 0.000 0.282 3 V C 0.275 176.365 176.094 -0.008 0.000 1.031 3 V CA -0.652 61.640 62.300 -0.013 0.000 0.881 3 V CB 1.773 33.596 31.823 -0.000 0.000 0.982 3 V HN 0.417 nan 8.190 nan 0.000 0.451 4 L N 4.536 125.754 121.223 -0.009 0.000 2.287 4 L HA 0.528 4.869 4.340 0.001 0.000 0.287 4 L C 0.072 176.961 176.870 0.031 0.000 1.022 4 L CA -0.151 54.684 54.840 -0.008 0.000 0.814 4 L CB 1.785 43.810 42.059 -0.056 0.000 1.217 4 L HN 0.572 nan 8.230 nan 0.000 0.420 5 T N 2.906 117.488 114.554 0.046 0.000 2.772 5 T HA 0.360 4.710 4.350 0.001 0.000 0.288 5 T C -0.304 174.448 174.700 0.086 0.000 0.994 5 T CA -0.519 61.619 62.100 0.064 0.000 0.951 5 T CB 1.294 70.196 68.868 0.057 0.000 0.933 5 T HN 0.480 nan 8.240 nan 0.000 0.447 6 Q N 1.892 121.751 119.800 0.099 0.000 2.245 6 Q HA 0.697 5.038 4.340 0.001 0.000 0.256 6 Q C -0.403 175.662 176.000 0.108 0.000 0.942 6 Q CA -0.789 55.092 55.803 0.129 0.000 0.896 6 Q CB 1.729 30.557 28.738 0.150 0.000 1.272 6 Q HN 0.801 nan 8.270 nan 0.000 0.442 7 S N 1.003 116.773 115.700 0.117 0.000 2.537 7 S HA 0.674 5.145 4.470 0.001 0.000 0.270 7 S C -2.856 171.790 174.600 0.076 0.000 1.142 7 S CA -1.322 56.927 58.200 0.083 0.000 0.870 7 S CB 2.054 65.294 63.200 0.068 0.000 1.112 7 S HN 0.354 nan 8.310 nan 0.000 0.466 8 P HA 0.396 nan 4.420 nan 0.000 0.277 8 P C 0.759 178.087 177.300 0.046 0.000 1.271 8 P CA -0.431 62.694 63.100 0.043 0.000 0.795 8 P CB 0.791 32.509 31.700 0.029 0.000 1.101 9 A N 0.557 123.400 122.820 0.039 0.000 1.969 9 A HA 0.055 4.376 4.320 0.001 0.000 0.218 9 A C 0.869 178.470 177.584 0.029 0.000 1.169 9 A CA 1.465 53.523 52.037 0.036 0.000 0.635 9 A CB -0.845 18.174 19.000 0.031 0.000 0.810 9 A HN 0.629 nan 8.150 nan 0.000 0.445 10 T N -0.989 113.582 114.554 0.028 0.000 2.916 10 T HA 0.585 4.936 4.350 0.001 0.000 0.305 10 T C -1.226 173.490 174.700 0.027 0.000 1.119 10 T CA -0.332 61.784 62.100 0.027 0.000 1.008 10 T CB 1.776 70.654 68.868 0.018 0.000 1.129 10 T HN 0.304 nan 8.240 nan 0.000 0.480 11 L N 1.628 122.872 121.223 0.035 0.000 2.470 11 L HA 0.659 4.999 4.340 0.001 0.000 0.268 11 L C -1.021 175.875 176.870 0.043 0.000 0.964 11 L CA -0.382 54.476 54.840 0.030 0.000 0.839 11 L CB 1.813 43.886 42.059 0.023 0.000 1.276 11 L HN 0.634 nan 8.230 nan 0.000 0.403 12 S N 3.307 119.022 115.700 0.025 0.000 2.462 12 S HA 0.745 5.215 4.470 0.001 0.000 0.294 12 S C -0.849 173.777 174.600 0.043 0.000 1.144 12 S CA -0.464 57.747 58.200 0.018 0.000 1.088 12 S CB 1.945 65.136 63.200 -0.015 0.000 1.009 12 S HN 0.466 nan 8.310 nan 0.000 0.484 13 V N 2.888 122.858 119.914 0.093 0.000 3.087 13 V HA 0.594 4.715 4.120 0.001 0.000 0.306 13 V C -0.796 175.392 176.094 0.157 0.000 1.187 13 V CA -0.474 61.893 62.300 0.111 0.000 0.999 13 V CB 2.582 34.475 31.823 0.117 0.000 1.049 13 V HN 0.848 nan 8.190 nan 0.000 0.431 14 T N 6.740 121.357 114.554 0.104 0.000 2.806 14 T HA 0.458 4.808 4.350 0.001 0.000 0.290 14 T C -2.734 172.036 174.700 0.117 0.000 0.966 14 T CA -0.880 61.285 62.100 0.108 0.000 1.060 14 T CB 1.353 70.251 68.868 0.051 0.000 0.927 14 T HN 0.590 nan 8.240 nan 0.000 0.485 15 P HA 0.152 nan 4.420 nan 0.000 0.263 15 P C 1.069 178.378 177.300 0.015 0.000 1.175 15 P CA 1.132 64.277 63.100 0.075 0.000 0.761 15 P CB 0.275 32.034 31.700 0.098 0.000 0.794 16 G N 1.877 110.658 108.800 -0.031 0.000 2.284 16 G HA2 -0.188 3.773 3.960 0.001 0.000 0.216 16 G HA3 -0.188 3.773 3.960 0.001 0.000 0.216 16 G C 0.343 175.216 174.900 -0.046 0.000 1.009 16 G CA -0.456 44.621 45.100 -0.038 0.000 0.625 16 G HN 0.532 nan 8.290 nan 0.000 0.501 17 N N 1.018 119.697 118.700 -0.035 0.000 2.493 17 N HA 0.631 5.372 4.740 0.001 0.000 0.275 17 N C -0.070 175.398 175.510 -0.070 0.000 1.186 17 N CA 0.269 53.295 53.050 -0.040 0.000 0.978 17 N CB 1.390 39.867 38.487 -0.017 0.000 1.184 17 N HN 0.302 nan 8.380 nan 0.000 0.487 18 S N -0.246 115.409 115.700 -0.076 0.000 2.651 18 S HA 0.709 5.180 4.470 0.001 0.000 0.291 18 S C 0.008 174.549 174.600 -0.098 0.000 1.141 18 S CA -0.780 57.356 58.200 -0.106 0.000 1.027 18 S CB 1.445 64.583 63.200 -0.104 0.000 1.043 18 S HN 0.422 nan 8.310 nan 0.000 0.530 19 V N -1.070 118.766 119.914 -0.130 0.000 3.159 19 V HA 0.918 5.039 4.120 0.001 0.000 0.308 19 V C -0.806 175.198 176.094 -0.150 0.000 1.190 19 V CA -0.652 61.576 62.300 -0.120 0.000 1.037 19 V CB 1.932 33.684 31.823 -0.118 0.000 1.060 19 V HN 0.698 nan 8.190 nan 0.000 0.437 20 S N 2.296 117.919 115.700 -0.127 0.000 2.571 20 S HA 0.789 5.259 4.470 0.001 0.000 0.284 20 S C -0.845 173.682 174.600 -0.122 0.000 1.128 20 S CA -0.615 57.502 58.200 -0.139 0.000 0.970 20 S CB 1.322 64.467 63.200 -0.091 0.000 1.039 20 S HN 0.770 nan 8.310 nan 0.000 0.485 21 L N 2.171 123.288 121.223 -0.177 0.000 2.329 21 L HA 0.663 5.004 4.340 0.001 0.000 0.279 21 L C 0.234 177.132 176.870 0.047 0.000 1.014 21 L CA -0.654 54.132 54.840 -0.090 0.000 0.814 21 L CB 1.845 43.803 42.059 -0.168 0.000 1.257 21 L HN 0.575 nan 8.230 nan 0.000 0.424 22 S N 1.590 117.391 115.700 0.169 0.000 2.525 22 S HA 0.557 5.027 4.470 0.001 0.000 0.290 22 S C -0.880 173.942 174.600 0.369 0.000 1.152 22 S CA -0.464 57.891 58.200 0.258 0.000 1.072 22 S CB 1.411 64.701 63.200 0.149 0.000 1.027 22 S HN 0.748 nan 8.310 nan 0.000 0.500 23 c N 6.208 125.047 118.600 0.399 0.000 2.505 23 c HA 0.678 5.248 4.570 0.001 0.000 0.342 23 c C -0.678 173.562 174.090 0.251 0.000 1.121 23 c CA -0.637 55.843 56.329 0.253 0.000 1.306 23 c CB 0.295 42.829 42.510 0.039 0.000 1.897 23 c HN 1.065 nan 8.230 nan 0.000 0.446 24 R N 4.581 125.181 120.500 0.166 0.000 2.494 24 R HA 0.767 5.108 4.340 0.001 0.000 0.305 24 R C -0.462 175.907 176.300 0.115 0.000 0.959 24 R CA -0.139 56.058 56.100 0.162 0.000 0.864 24 R CB 1.649 32.014 30.300 0.109 0.000 1.159 24 R HN 0.891 nan 8.270 nan 0.000 0.446 25 A N 2.163 125.069 122.820 0.143 0.000 2.306 25 A HA 0.260 4.581 4.320 0.001 0.000 0.314 25 A C 0.985 178.607 177.584 0.063 0.000 1.164 25 A CA -0.373 51.713 52.037 0.081 0.000 0.822 25 A CB 1.214 20.274 19.000 0.100 0.000 1.130 25 A HN 0.967 nan 8.150 nan 0.000 0.496 26 S N 1.110 116.831 115.700 0.035 0.000 2.447 26 S HA -0.057 4.413 4.470 0.001 0.000 0.233 26 S C 0.664 175.281 174.600 0.029 0.000 1.006 26 S CA 1.326 59.542 58.200 0.028 0.000 0.957 26 S CB -0.166 63.042 63.200 0.015 0.000 0.773 26 S HN 0.834 nan 8.310 nan 0.000 0.507 27 Q N 0.208 120.029 119.800 0.034 0.000 2.456 27 Q HA 0.478 4.819 4.340 0.001 0.000 0.284 27 Q C -1.159 174.874 176.000 0.055 0.000 1.061 27 Q CA -0.589 55.236 55.803 0.036 0.000 0.799 27 Q CB 2.112 30.865 28.738 0.025 0.000 1.445 27 Q HN 0.229 nan 8.270 nan 0.000 0.411 28 S N 1.486 117.220 115.700 0.056 0.000 2.552 28 S HA 0.142 4.613 4.470 0.001 0.000 0.289 28 S C 0.667 175.317 174.600 0.083 0.000 1.304 28 S CA 0.048 58.295 58.200 0.079 0.000 1.063 28 S CB -0.066 63.169 63.200 0.058 0.000 0.848 28 S HN 0.501 nan 8.310 nan 0.000 0.499 29 I N 2.019 122.665 120.570 0.126 0.000 3.966 29 I HA 0.498 4.668 4.170 0.001 0.000 0.324 29 I C 1.006 177.192 176.117 0.116 0.000 1.517 29 I CA -0.250 61.098 61.300 0.081 0.000 1.117 29 I CB -0.466 37.527 38.000 -0.011 0.000 1.190 29 I HN 0.854 nan 8.210 nan 0.000 0.466 30 G N 4.069 112.963 108.800 0.156 0.000 2.574 30 G HA2 -0.419 3.542 3.960 0.001 0.000 0.301 30 G HA3 -0.419 3.542 3.960 0.001 0.000 0.301 30 G C 0.497 175.546 174.900 0.249 0.000 1.166 30 G CA 0.831 46.022 45.100 0.152 0.000 0.971 30 G HN 0.731 nan 8.290 nan 0.000 0.542 31 N N 1.293 120.115 118.700 0.204 0.000 2.200 31 N HA 0.085 4.826 4.740 0.001 0.000 0.224 31 N C 0.187 175.789 175.510 0.153 0.000 1.179 31 N CA 0.239 53.446 53.050 0.261 0.000 0.877 31 N CB -0.171 38.440 38.487 0.208 0.000 1.072 31 N HN 0.487 nan 8.380 nan 0.000 0.519 32 N N 1.493 120.215 118.700 0.037 0.000 3.243 32 N HA 0.059 4.800 4.740 0.001 0.000 0.310 32 N C -0.940 174.171 175.510 -0.665 0.000 1.313 32 N CA 0.024 52.987 53.050 -0.146 0.000 1.204 32 N CB 0.557 39.053 38.487 0.016 0.000 1.483 32 N HN 0.296 nan 8.380 nan 0.000 0.553 33 L N 1.937 122.613 121.223 -0.913 0.000 2.381 33 L HA 0.397 4.738 4.340 0.001 0.000 0.274 33 L C -0.982 175.223 176.870 -1.108 0.000 0.988 33 L CA -0.411 53.749 54.840 -1.134 0.000 0.824 33 L CB 1.510 42.667 42.059 -1.504 0.000 1.263 33 L HN 0.294 nan 8.230 nan 0.000 0.410 34 H N 2.903 121.644 119.070 -0.547 0.000 2.621 34 H HA 0.364 4.921 4.556 0.002 0.000 0.360 34 H C -1.498 173.564 175.328 -0.444 0.000 1.163 34 H CA -0.432 55.365 56.048 -0.419 0.000 1.194 34 H CB 1.483 31.006 29.762 -0.397 0.000 1.649 34 H HN 0.575 nan 8.280 nan 0.000 0.532 35 W N 1.379 122.633 121.300 -0.077 0.000 2.587 35 W HA 0.418 5.079 4.660 0.001 0.000 0.324 35 W C -0.876 175.557 176.519 -0.143 0.000 1.040 35 W CA -0.509 56.836 57.345 0.001 0.000 1.222 35 W CB 1.053 30.534 29.460 0.034 0.000 1.381 35 W HN 0.413 nan 8.180 nan 0.000 0.483 36 Y N 1.375 121.905 120.300 0.383 0.000 2.485 36 Y HA 0.362 4.913 4.550 0.001 0.000 0.345 36 Y C 0.012 176.014 175.900 0.171 0.000 0.998 36 Y CA -1.215 57.029 58.100 0.241 0.000 1.059 36 Y CB 2.282 40.891 38.460 0.249 0.000 1.234 36 Y HN 0.297 nan 8.280 nan 0.000 0.461 37 Q N 2.716 122.594 119.800 0.130 0.000 2.342 37 Q HA 0.458 4.798 4.340 0.001 0.000 0.267 37 Q C -1.625 174.339 176.000 -0.060 0.000 1.038 37 Q CA -0.885 54.772 55.803 -0.244 0.000 0.832 37 Q CB 2.078 30.585 28.738 -0.384 0.000 1.323 37 Q HN 0.801 nan 8.270 nan 0.000 0.448 38 Q N 3.062 122.802 119.800 -0.100 0.000 2.271 38 Q HA 0.360 4.701 4.340 0.001 0.000 0.268 38 Q C -1.516 174.466 176.000 -0.030 0.000 1.021 38 Q CA -0.793 55.016 55.803 0.011 0.000 0.802 38 Q CB 1.464 30.291 28.738 0.149 0.000 1.282 38 Q HN 0.437 nan 8.270 nan 0.000 0.431 39 K N 1.575 121.964 120.400 -0.018 0.000 2.123 39 K HA 0.439 4.760 4.320 0.001 0.000 0.248 39 K C -0.394 176.189 176.600 -0.029 0.000 0.969 39 K CA -0.737 55.544 56.287 -0.009 0.000 0.882 39 K CB 1.711 34.222 32.500 0.018 0.000 1.080 39 K HN 0.619 nan 8.250 nan 0.000 0.441 40 S N 2.012 117.668 115.700 -0.072 0.000 2.552 40 S HA -0.027 4.444 4.470 0.001 0.000 0.289 40 S C 0.264 174.741 174.600 -0.206 0.000 1.304 40 S CA 0.106 58.155 58.200 -0.253 0.000 1.063 40 S CB -0.249 62.732 63.200 -0.366 0.000 0.848 40 S HN 0.677 nan 8.310 nan 0.000 0.499 41 H N -0.824 118.251 119.070 0.008 0.000 3.080 41 H HA -0.132 4.425 4.556 0.002 0.000 0.254 41 H C -0.062 175.266 175.328 0.001 0.000 1.179 41 H CA 1.348 57.398 56.048 0.003 0.000 1.144 41 H CB -1.648 28.118 29.762 0.006 0.000 1.261 41 H HN 0.701 nan 8.280 nan 0.000 0.333 42 E N 0.055 120.289 120.200 0.057 0.000 2.336 42 E HA 0.545 4.896 4.350 0.001 0.000 0.267 42 E C -0.227 176.377 176.600 0.005 0.000 0.906 42 E CA -0.716 55.707 56.400 0.038 0.000 0.781 42 E CB 1.930 31.652 29.700 0.037 0.000 1.261 42 E HN 0.039 nan 8.360 nan 0.000 0.436 43 S N 1.889 117.592 115.700 0.004 0.000 2.617 43 S HA 0.305 4.776 4.470 0.001 0.000 0.269 43 S C -2.249 172.348 174.600 -0.004 0.000 1.292 43 S CA -1.071 57.119 58.200 -0.017 0.000 1.010 43 S CB 0.374 63.570 63.200 -0.008 0.000 0.944 43 S HN 0.302 nan 8.310 nan 0.000 0.536 44 P HA 0.220 nan 4.420 nan 0.000 0.269 44 P C -0.580 176.815 177.300 0.158 0.000 1.215 44 P CA -0.186 62.937 63.100 0.038 0.000 0.780 44 P CB 0.437 32.051 31.700 -0.143 0.000 0.898 45 R N 2.371 123.015 120.500 0.240 0.000 2.513 45 R HA 0.416 4.756 4.340 0.001 0.000 0.301 45 R C -1.190 175.190 176.300 0.134 0.000 0.968 45 R CA -1.039 55.160 56.100 0.164 0.000 0.872 45 R CB 0.708 31.029 30.300 0.035 0.000 1.177 45 R HN 0.332 nan 8.270 nan 0.000 0.444 46 L N 5.823 127.040 121.223 -0.011 0.000 2.410 46 L HA 0.161 4.502 4.340 0.001 0.000 0.273 46 L C -0.068 176.656 176.870 -0.243 0.000 1.144 46 L CA 0.587 55.180 54.840 -0.412 0.000 0.863 46 L CB 0.792 42.623 42.059 -0.379 0.000 1.140 46 L HN 0.847 nan 8.230 nan 0.000 0.463 47 L N 5.344 126.422 121.223 -0.241 0.000 2.445 47 L HA 0.319 4.660 4.340 0.001 0.000 0.207 47 L C -0.035 176.787 176.870 -0.079 0.000 1.053 47 L CA 0.062 54.786 54.840 -0.194 0.000 0.841 47 L CB 0.149 42.044 42.059 -0.275 0.000 1.074 47 L HN 0.439 nan 8.230 nan 0.000 0.479 48 I N 0.814 121.381 120.570 -0.005 0.000 2.656 48 I HA 0.254 4.425 4.170 0.001 0.000 0.292 48 I C -0.797 175.368 176.117 0.081 0.000 1.144 48 I CA -0.468 60.886 61.300 0.089 0.000 1.038 48 I CB 2.147 40.272 38.000 0.208 0.000 1.244 48 I HN 0.141 nan 8.210 nan 0.000 0.420 49 K N 4.034 124.487 120.400 0.089 0.000 2.267 49 K HA 0.567 4.887 4.320 0.001 0.000 0.246 49 K C -1.142 175.576 176.600 0.197 0.000 0.954 49 K CA -0.615 55.732 56.287 0.101 0.000 0.824 49 K CB 1.500 33.973 32.500 -0.044 0.000 1.167 49 K HN 0.335 nan 8.250 nan 0.000 0.431 50 Y N 1.018 121.470 120.300 0.254 0.000 3.037 50 Y HA -0.332 4.219 4.550 0.001 0.000 0.204 50 Y C 1.077 177.019 175.900 0.069 0.000 1.275 50 Y CA 1.070 59.209 58.100 0.066 0.000 1.066 50 Y CB -2.434 36.090 38.460 0.107 0.000 1.305 50 Y HN 1.074 nan 8.280 nan 0.000 0.499 51 A N -1.498 121.399 122.820 0.129 0.000 2.617 51 A HA -0.395 3.925 4.320 0.001 0.000 0.236 51 A C 1.722 179.485 177.584 0.298 0.000 0.514 51 A CA 2.954 55.156 52.037 0.275 0.000 1.126 51 A CB -2.036 17.204 19.000 0.400 0.000 1.393 51 A HN 1.712 nan 8.150 nan 0.000 0.693 52 S N -1.552 114.286 115.700 0.230 0.000 2.820 52 S HA 0.370 4.841 4.470 0.001 0.000 0.265 52 S C 0.106 174.792 174.600 0.143 0.000 1.043 52 S CA 0.468 58.771 58.200 0.173 0.000 1.245 52 S CB 0.064 63.347 63.200 0.139 0.000 1.187 52 S HN 0.730 nan 8.310 nan 0.000 0.673 53 Q N 2.369 122.269 119.800 0.167 0.000 2.296 53 Q HA 0.458 4.799 4.340 0.001 0.000 0.262 53 Q C -0.471 175.595 176.000 0.110 0.000 0.981 53 Q CA -0.114 55.773 55.803 0.140 0.000 0.905 53 Q CB 0.995 29.842 28.738 0.183 0.000 1.186 53 Q HN 0.306 nan 8.270 nan 0.000 0.399 54 S N 2.378 118.128 115.700 0.084 0.000 2.579 54 S HA 0.266 4.737 4.470 0.001 0.000 0.275 54 S C 0.094 174.726 174.600 0.053 0.000 1.345 54 S CA -0.299 57.941 58.200 0.067 0.000 1.031 54 S CB 0.488 63.722 63.200 0.058 0.000 0.892 54 S HN 0.380 nan 8.310 nan 0.000 0.529 55 I N 1.913 122.506 120.570 0.037 0.000 2.406 55 I HA 0.247 4.418 4.170 0.001 0.000 0.290 55 I C 0.574 176.704 176.117 0.021 0.000 0.999 55 I CA -0.445 60.866 61.300 0.018 0.000 1.124 55 I CB 1.481 39.472 38.000 -0.015 0.000 1.289 55 I HN 0.561 nan 8.210 nan 0.000 0.441 56 S N 4.053 119.765 115.700 0.021 0.000 2.546 56 S HA 0.338 4.809 4.470 0.001 0.000 0.290 56 S C 1.182 175.793 174.600 0.019 0.000 1.290 56 S CA 1.058 59.271 58.200 0.022 0.000 1.069 56 S CB 0.143 63.355 63.200 0.020 0.000 0.846 56 S HN 1.149 nan 8.310 nan 0.000 0.495 57 G N 3.832 112.647 108.800 0.025 0.000 2.175 57 G HA2 -0.180 3.781 3.960 0.001 0.000 0.244 57 G HA3 -0.180 3.781 3.960 0.001 0.000 0.244 57 G C 0.040 174.960 174.900 0.033 0.000 0.982 57 G CA 0.082 45.197 45.100 0.026 0.000 0.641 57 G HN 0.641 nan 8.290 nan 0.000 0.527 58 I N 1.622 122.216 120.570 0.039 0.000 2.437 58 I HA 0.389 4.560 4.170 0.001 0.000 0.298 58 I C -1.736 174.459 176.117 0.130 0.000 0.984 58 I CA -2.815 58.521 61.300 0.060 0.000 1.214 58 I CB 0.783 38.792 38.000 0.014 0.000 1.365 58 I HN -0.154 nan 8.210 nan 0.000 0.469 59 P HA 0.120 nan 4.420 nan 0.000 0.266 59 P C 0.684 178.097 177.300 0.189 0.000 1.195 59 P CA 0.116 63.334 63.100 0.198 0.000 0.768 59 P CB 0.561 32.401 31.700 0.234 0.000 0.838 60 S N 2.097 117.844 115.700 0.078 0.000 2.469 60 S HA -0.159 4.312 4.470 0.001 0.000 0.238 60 S C 1.560 176.158 174.600 -0.002 0.000 0.998 60 S CA 0.905 59.132 58.200 0.046 0.000 0.957 60 S CB -0.463 62.746 63.200 0.015 0.000 0.764 60 S HN 0.578 nan 8.310 nan 0.000 0.514 61 R N 0.288 120.736 120.500 -0.087 0.000 2.285 61 R HA 0.032 4.373 4.340 0.001 0.000 0.213 61 R C -0.405 175.704 176.300 -0.319 0.000 1.068 61 R CA 0.607 56.567 56.100 -0.234 0.000 1.004 61 R CB -0.517 29.573 30.300 -0.350 0.000 0.873 61 R HN 0.234 nan 8.270 nan 0.000 0.467 62 F N 2.049 121.962 119.950 -0.061 0.000 2.404 62 F HA 0.289 4.817 4.527 0.001 0.000 0.345 62 F C 0.462 176.216 175.800 -0.077 0.000 1.110 62 F CA -0.299 57.651 58.000 -0.083 0.000 1.130 62 F CB 1.606 40.578 39.000 -0.047 0.000 1.129 62 F HN 0.076 nan 8.300 nan 0.000 0.500 63 S N 1.498 117.232 115.700 0.056 0.000 2.564 63 S HA 0.915 5.386 4.470 0.001 0.000 0.274 63 S C -0.687 173.890 174.600 -0.038 0.000 1.124 63 S CA -0.832 57.379 58.200 0.018 0.000 0.869 63 S CB 1.740 64.934 63.200 -0.010 0.000 1.105 63 S HN 0.898 nan 8.310 nan 0.000 0.472 64 G N -0.063 108.745 108.800 0.014 0.000 2.481 64 G HA2 0.720 4.681 3.960 0.001 0.000 0.315 64 G HA3 0.720 4.681 3.960 0.001 0.000 0.315 64 G C -1.103 173.861 174.900 0.107 0.000 1.231 64 G CA -0.741 44.382 45.100 0.039 0.000 0.968 64 G HN 1.014 nan 8.290 nan 0.000 0.482 65 S N -0.891 114.902 115.700 0.154 0.000 2.579 65 S HA 0.910 5.381 4.470 0.001 0.000 0.272 65 S C -0.135 174.565 174.600 0.167 0.000 1.141 65 S CA 0.659 58.936 58.200 0.128 0.000 0.843 65 S CB 1.470 64.699 63.200 0.048 0.000 1.122 65 S HN 2.551 nan 8.310 nan 0.000 0.468 66 G N 1.164 109.989 108.800 0.042 0.000 2.440 66 G HA2 0.417 4.378 3.960 0.001 0.000 0.684 66 G HA3 0.417 4.378 3.960 0.001 0.000 0.684 66 G C -0.713 173.997 174.900 -0.316 0.000 1.309 66 G CA 0.086 45.060 45.100 -0.210 0.000 0.931 66 G HN 2.081 nan 8.290 nan 0.000 0.612 67 S N -1.113 114.153 115.700 -0.722 0.000 2.595 67 S HA 0.938 5.409 4.470 0.001 0.000 0.270 67 S C 1.061 175.392 174.600 -0.449 0.000 1.145 67 S CA 0.726 58.692 58.200 -0.390 0.000 0.825 67 S CB 1.255 64.399 63.200 -0.094 0.000 1.107 67 S HN 3.127 nan 8.310 nan 0.000 0.461 68 G N 1.677 110.445 108.800 -0.052 0.000 2.950 68 G HA2 -0.343 3.618 3.960 0.001 0.000 0.299 68 G HA3 -0.343 3.618 3.960 0.001 0.000 0.299 68 G C 0.913 175.877 174.900 0.107 0.000 1.310 68 G CA 1.578 46.685 45.100 0.011 0.000 0.994 68 G HN 2.308 nan 8.290 nan 0.000 0.575 69 T N -2.640 111.901 114.554 -0.022 0.000 2.975 69 T HA 0.438 4.788 4.350 0.001 0.000 0.261 69 T C 0.134 174.876 174.700 0.069 0.000 0.984 69 T CA 1.210 63.382 62.100 0.119 0.000 0.911 69 T CB 0.851 69.757 68.868 0.064 0.000 1.127 69 T HN 0.587 nan 8.240 nan 0.000 0.514 70 D N 0.576 120.814 120.400 -0.271 0.000 2.381 70 D HA 0.569 5.210 4.640 0.001 0.000 0.235 70 D C -1.440 174.568 176.300 -0.488 0.000 1.068 70 D CA -0.765 53.116 54.000 -0.199 0.000 0.832 70 D CB 0.670 41.388 40.800 -0.136 0.000 1.101 70 D HN 0.170 nan 8.370 nan 0.000 0.515 71 F N 0.894 120.914 119.950 0.117 0.000 2.588 71 F HA 0.585 5.113 4.527 0.001 0.000 0.314 71 F C 0.442 176.424 175.800 0.303 0.000 1.069 71 F CA -0.665 57.458 58.000 0.205 0.000 0.931 71 F CB 2.493 41.628 39.000 0.224 0.000 1.260 71 F HN -0.028 nan 8.300 nan 0.000 0.465 72 T N 2.565 117.390 114.554 0.451 0.000 2.933 72 T HA 0.572 4.923 4.350 0.001 0.000 0.305 72 T C -1.822 172.820 174.700 -0.096 0.000 1.092 72 T CA -0.504 61.717 62.100 0.201 0.000 1.008 72 T CB 2.017 70.918 68.868 0.056 0.000 1.102 72 T HN 0.482 nan 8.240 nan 0.000 0.469 73 L N 2.347 123.213 121.223 -0.595 0.000 2.333 73 L HA 0.792 5.133 4.340 0.001 0.000 0.280 73 L C -0.647 175.936 176.870 -0.479 0.000 1.004 73 L CA 0.079 54.362 54.840 -0.928 0.000 0.820 73 L CB 1.612 42.559 42.059 -1.853 0.000 1.247 73 L HN 0.612 nan 8.230 nan 0.000 0.416 74 S N 5.583 121.101 115.700 -0.302 0.000 2.503 74 S HA 0.715 5.186 4.470 0.001 0.000 0.301 74 S C -0.562 173.899 174.600 -0.231 0.000 1.087 74 S CA -0.439 57.626 58.200 -0.225 0.000 1.042 74 S CB 1.373 64.481 63.200 -0.153 0.000 1.043 74 S HN 0.523 nan 8.310 nan 0.000 0.489 75 I N 2.704 123.106 120.570 -0.281 0.000 2.411 75 I HA 0.314 4.485 4.170 0.001 0.000 0.284 75 I C -0.128 175.803 176.117 -0.309 0.000 1.012 75 I CA -0.365 60.689 61.300 -0.410 0.000 1.119 75 I CB 1.417 39.125 38.000 -0.488 0.000 1.261 75 I HN 0.585 nan 8.210 nan 0.000 0.448 76 N N 4.556 123.083 118.700 -0.288 0.000 2.415 76 N HA 0.112 4.853 4.740 0.001 0.000 0.246 76 N C -0.174 175.214 175.510 -0.204 0.000 1.078 76 N CA 0.172 53.102 53.050 -0.200 0.000 0.942 76 N CB 0.485 38.881 38.487 -0.152 0.000 1.140 76 N HN 0.665 nan 8.380 nan 0.000 0.501 77 S N 2.263 117.861 115.700 -0.170 0.000 3.772 77 S HA -0.146 4.325 4.470 0.001 0.000 0.595 77 S C -0.239 174.244 174.600 -0.194 0.000 0.670 77 S CA -0.367 57.744 58.200 -0.147 0.000 1.415 77 S CB -1.151 61.978 63.200 -0.119 0.000 0.866 77 S HN 0.409 nan 8.310 nan 0.000 0.842 78 V N 4.951 124.745 119.914 -0.201 0.000 2.694 78 V HA 0.179 4.300 4.120 0.001 0.000 0.306 78 V C 0.938 176.886 176.094 -0.244 0.000 1.054 78 V CA 0.469 62.613 62.300 -0.261 0.000 1.161 78 V CB 0.741 32.423 31.823 -0.234 0.000 0.916 78 V HN 0.673 nan 8.190 nan 0.000 0.490 79 E N 2.259 122.279 120.200 -0.301 0.000 2.281 79 E HA 0.346 4.696 4.350 0.001 0.000 0.262 79 E C 0.964 177.341 176.600 -0.371 0.000 0.933 79 E CA -0.556 55.706 56.400 -0.230 0.000 0.809 79 E CB 1.629 31.242 29.700 -0.145 0.000 1.242 79 E HN 0.629 nan 8.360 nan 0.000 0.418 80 T N 0.975 115.420 114.554 -0.182 0.000 2.803 80 T HA -0.200 4.151 4.350 0.001 0.000 0.269 80 T C 1.379 176.026 174.700 -0.089 0.000 1.052 80 T CA 1.904 63.959 62.100 -0.074 0.000 1.136 80 T CB -0.049 68.896 68.868 0.128 0.000 0.864 80 T HN 0.573 nan 8.240 nan 0.000 0.467 81 E N 1.071 121.234 120.200 -0.062 0.000 2.472 81 E HA -0.121 4.230 4.350 0.001 0.000 0.200 81 E C 0.856 177.465 176.600 0.015 0.000 1.046 81 E CA 0.874 57.280 56.400 0.011 0.000 0.871 81 E CB -0.078 29.644 29.700 0.036 0.000 0.806 81 E HN 0.370 nan 8.360 nan 0.000 0.533 82 D N 0.324 120.649 120.400 -0.125 0.000 2.350 82 D HA 0.037 4.678 4.640 0.001 0.000 0.213 82 D C -0.336 176.002 176.300 0.064 0.000 1.031 82 D CA 0.148 54.161 54.000 0.021 0.000 0.861 82 D CB -0.065 40.691 40.800 -0.073 0.000 0.926 82 D HN 0.116 nan 8.370 nan 0.000 0.520 83 F N 1.202 121.255 119.950 0.173 0.000 2.504 83 F HA 0.457 4.985 4.527 0.001 0.000 0.369 83 F C 1.541 177.410 175.800 0.115 0.000 1.082 83 F CA 0.116 58.205 58.000 0.149 0.000 1.216 83 F CB 0.819 39.870 39.000 0.085 0.000 1.108 83 F HN -0.064 nan 8.300 nan 0.000 0.554 84 G N 2.715 111.701 108.800 0.311 0.000 2.344 84 G HA2 0.278 4.239 3.960 0.001 0.000 0.282 84 G HA3 0.278 4.239 3.960 0.001 0.000 0.282 84 G C -1.543 173.379 174.900 0.036 0.000 1.281 84 G CA -1.139 44.021 45.100 0.100 0.000 0.877 84 G HN 0.205 nan 8.290 nan 0.000 0.494 85 M N 0.045 119.564 119.600 -0.135 0.000 2.367 85 M HA 0.605 5.086 4.480 0.001 0.000 0.339 85 M C -1.348 174.657 176.300 -0.491 0.000 1.177 85 M CA -0.485 54.676 55.300 -0.232 0.000 1.068 85 M CB 1.106 33.558 32.600 -0.246 0.000 1.602 85 M HN 0.503 nan 8.290 nan 0.000 0.457 86 Y N 1.564 121.691 120.300 -0.288 0.000 2.361 86 Y HA 0.572 5.122 4.550 0.001 0.000 0.337 86 Y C -0.973 174.810 175.900 -0.195 0.000 0.965 86 Y CA -0.485 57.579 58.100 -0.059 0.000 1.091 86 Y CB 1.576 40.097 38.460 0.102 0.000 1.182 86 Y HN 0.444 nan 8.280 nan 0.000 0.450 87 F N 2.124 122.317 119.950 0.406 0.000 2.551 87 F HA 0.639 5.166 4.527 0.001 0.000 0.316 87 F C -0.111 175.829 175.800 0.232 0.000 1.089 87 F CA -1.253 56.929 58.000 0.303 0.000 0.915 87 F CB 1.330 40.463 39.000 0.221 0.000 1.186 87 F HN 0.531 nan 8.300 nan 0.000 0.456 88 c N 1.443 120.096 118.600 0.088 0.000 2.397 88 c HA 0.852 5.422 4.570 0.001 0.000 0.343 88 c C -0.664 173.322 174.090 -0.173 0.000 1.188 88 c CA -0.616 55.422 56.329 -0.484 0.000 1.992 88 c CB 1.456 43.304 42.510 -1.103 0.000 2.358 88 c HN 0.873 nan 8.230 nan 0.000 0.518 89 Q N 1.455 121.053 119.800 -0.336 0.000 2.309 89 Q HA 0.475 4.816 4.340 0.001 0.000 0.273 89 Q C -1.584 174.129 176.000 -0.479 0.000 1.040 89 Q CA -0.041 55.496 55.803 -0.443 0.000 0.834 89 Q CB 2.404 30.800 28.738 -0.569 0.000 1.345 89 Q HN 0.986 nan 8.270 nan 0.000 0.414 90 Q N 0.604 120.129 119.800 -0.457 0.000 2.266 90 Q HA 0.571 4.912 4.340 0.001 0.000 0.261 90 Q C -0.394 175.383 176.000 -0.372 0.000 0.985 90 Q CA -0.387 55.161 55.803 -0.426 0.000 0.873 90 Q CB 1.878 30.423 28.738 -0.321 0.000 1.306 90 Q HN 0.536 nan 8.270 nan 0.000 0.447 91 S N 0.396 115.898 115.700 -0.329 0.000 2.819 91 S HA 0.161 4.632 4.470 0.001 0.000 0.249 91 S C 0.473 175.082 174.600 0.015 0.000 1.030 91 S CA -0.116 57.857 58.200 -0.379 0.000 1.052 91 S CB -0.186 62.743 63.200 -0.452 0.000 1.017 91 S HN 0.658 nan 8.310 nan 0.000 0.576 92 N N 2.272 120.984 118.700 0.021 0.000 2.270 92 N HA 0.241 4.981 4.740 0.001 0.000 0.181 92 N C 0.250 175.849 175.510 0.148 0.000 1.016 92 N CA 1.123 54.226 53.050 0.088 0.000 0.870 92 N CB 0.131 38.643 38.487 0.042 0.000 0.979 92 N HN 0.668 nan 8.380 nan 0.000 0.431 93 A N -1.281 121.640 122.820 0.168 0.000 2.498 93 A HA 0.379 4.700 4.320 0.001 0.000 0.298 93 A C -1.670 176.070 177.584 0.261 0.000 1.075 93 A CA -0.693 51.455 52.037 0.186 0.000 0.714 93 A CB 0.634 19.687 19.000 0.089 0.000 1.299 93 A HN 0.322 nan 8.150 nan 0.000 0.407 94 W N 4.343 125.675 121.300 0.053 0.000 2.417 94 W HA 0.513 5.175 4.660 0.002 0.000 0.317 94 W C -2.214 174.287 176.519 -0.031 0.000 1.121 94 W CA -1.584 55.736 57.345 -0.042 0.000 1.208 94 W CB 1.436 30.826 29.460 -0.117 0.000 1.253 94 W HN 0.649 nan 8.180 nan 0.000 0.533 95 P HA 0.126 nan 4.420 nan 0.000 0.278 95 P C -1.079 175.758 177.300 -0.772 0.000 1.238 95 P CA -0.008 62.041 63.100 -1.753 0.000 0.794 95 P CB 0.990 31.903 31.700 -1.312 0.000 0.955 96 Y N 0.814 120.604 120.300 -0.849 0.000 2.497 96 Y HA 0.270 4.821 4.550 0.001 0.000 0.334 96 Y C 1.548 177.184 175.900 -0.440 0.000 1.199 96 Y CA -0.235 57.621 58.100 -0.406 0.000 1.425 96 Y CB -0.063 38.251 38.460 -0.244 0.000 1.291 96 Y HN 0.384 nan 8.280 nan 0.000 0.562 97 T N -0.082 114.332 114.554 -0.234 0.000 2.906 97 T HA 0.776 5.127 4.350 0.001 0.000 0.295 97 T C -1.025 173.482 174.700 -0.322 0.000 1.061 97 T CA -0.918 61.055 62.100 -0.211 0.000 1.000 97 T CB 1.481 70.271 68.868 -0.129 0.000 1.103 97 T HN 0.198 nan 8.240 nan 0.000 0.486 98 F N 0.123 120.014 119.950 -0.097 0.000 2.507 98 F HA 0.706 5.234 4.527 0.001 0.000 0.327 98 F C 1.207 176.992 175.800 -0.026 0.000 1.068 98 F CA -0.570 57.382 58.000 -0.080 0.000 0.965 98 F CB 1.766 40.684 39.000 -0.136 0.000 1.192 98 F HN 1.008 nan 8.300 nan 0.000 0.476 99 G N -0.001 108.942 108.800 0.240 0.000 2.616 99 G HA2 0.384 4.345 3.960 0.001 0.000 0.268 99 G HA3 0.384 4.345 3.960 0.001 0.000 0.268 99 G C 0.938 176.013 174.900 0.291 0.000 1.213 99 G CA -0.283 44.927 45.100 0.182 0.000 0.926 99 G HN 0.927 nan 8.290 nan 0.000 0.523 100 G N -1.309 107.617 108.800 0.210 0.000 2.679 100 G HA2 0.454 4.414 3.960 0.001 0.000 0.212 100 G HA3 0.454 4.414 3.960 0.001 0.000 0.212 100 G C 1.015 176.070 174.900 0.260 0.000 1.137 100 G CA 0.981 46.212 45.100 0.218 0.000 0.787 100 G HN 1.979 nan 8.290 nan 0.000 0.534 101 G N -1.895 107.013 108.800 0.179 0.000 2.692 101 G HA2 0.126 4.087 3.960 0.001 0.000 0.686 101 G HA3 0.126 4.087 3.960 0.001 0.000 0.686 101 G C -0.571 174.258 174.900 -0.119 0.000 1.243 101 G CA -0.339 44.613 45.100 -0.245 0.000 0.782 101 G HN 0.600 nan 8.290 nan 0.000 0.625 102 T N 1.861 116.338 114.554 -0.128 0.000 2.841 102 T HA 0.529 4.880 4.350 0.001 0.000 0.285 102 T C 0.155 174.871 174.700 0.027 0.000 0.991 102 T CA -0.594 61.512 62.100 0.010 0.000 0.966 102 T CB 1.605 70.528 68.868 0.093 0.000 0.962 102 T HN 0.701 nan 8.240 nan 0.000 0.438 103 K N 3.509 123.928 120.400 0.032 0.000 2.248 103 K HA 0.487 4.808 4.320 0.001 0.000 0.281 103 K C -0.979 175.696 176.600 0.124 0.000 1.054 103 K CA -0.738 55.589 56.287 0.066 0.000 0.903 103 K CB 0.527 33.045 32.500 0.030 0.000 1.077 103 K HN 0.333 nan 8.250 nan 0.000 0.474 104 L N 5.507 126.868 121.223 0.229 0.000 2.287 104 L HA 0.329 4.670 4.340 0.001 0.000 0.287 104 L C -0.952 176.127 176.870 0.349 0.000 1.022 104 L CA 0.255 55.259 54.840 0.274 0.000 0.814 104 L CB 0.952 43.207 42.059 0.327 0.000 1.217 104 L HN 0.774 nan 8.230 nan 0.000 0.420 105 E N 4.123 124.431 120.200 0.179 0.000 2.416 105 E HA 0.397 4.748 4.350 0.001 0.000 0.273 105 E C -0.820 175.473 176.600 -0.511 0.000 0.935 105 E CA -1.050 55.241 56.400 -0.182 0.000 0.784 105 E CB 2.092 31.700 29.700 -0.153 0.000 1.301 105 E HN 0.548 nan 8.360 nan 0.000 0.454 106 I N 1.296 121.169 120.570 -1.162 0.000 2.588 106 I HA 0.103 4.274 4.170 0.001 0.000 0.283 106 I C 0.167 176.112 176.117 -0.286 0.000 1.119 106 I CA 0.002 60.839 61.300 -0.771 0.000 1.419 106 I CB 0.535 38.081 38.000 -0.757 0.000 1.394 106 I HN 0.582 nan 8.210 nan 0.000 0.562 107 K N 0.000 120.326 120.400 -0.124 0.000 2.780 107 K HA 0.000 4.321 4.320 0.001 0.000 0.191 107 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 107 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543