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 3a6c_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SDSWPYTFGG 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 0.000 176.271 176.300 -0.048 0.000 2.045 1 D CA 0.000 53.960 54.000 -0.066 0.000 0.868 1 D CB 0.000 40.736 40.800 -0.106 0.000 0.688 2 I N 1.056 121.594 120.570 -0.054 0.000 2.471 2 I HA 0.154 4.325 4.170 0.001 0.000 0.286 2 I C 0.126 176.219 176.117 -0.041 0.000 1.079 2 I CA -0.308 60.970 61.300 -0.038 0.000 1.398 2 I CB 0.708 38.684 38.000 -0.039 0.000 1.403 2 I HN -0.039 nan 8.210 nan 0.000 0.530 3 V N 8.026 127.928 119.914 -0.020 0.000 2.394 3 V HA 0.361 4.482 4.120 0.001 0.000 0.282 3 V C 0.139 176.232 176.094 -0.003 0.000 1.031 3 V CA -0.555 61.739 62.300 -0.010 0.000 0.881 3 V CB 1.544 33.368 31.823 0.002 0.000 0.982 3 V HN 0.457 nan 8.190 nan 0.000 0.451 4 L N 4.478 125.700 121.223 -0.002 0.000 2.296 4 L HA 0.561 4.902 4.340 0.001 0.000 0.286 4 L C 0.011 176.904 176.870 0.037 0.000 1.023 4 L CA -0.210 54.630 54.840 0.001 0.000 0.812 4 L CB 1.864 43.896 42.059 -0.045 0.000 1.223 4 L HN 0.565 nan 8.230 nan 0.000 0.421 5 T N 2.646 117.231 114.554 0.051 0.000 2.770 5 T HA 0.386 4.737 4.350 0.001 0.000 0.283 5 T C -0.348 174.405 174.700 0.088 0.000 0.988 5 T CA -0.569 61.571 62.100 0.066 0.000 0.957 5 T CB 1.464 70.367 68.868 0.059 0.000 0.930 5 T HN 0.478 nan 8.240 nan 0.000 0.443 6 Q N 1.805 121.665 119.800 0.100 0.000 2.274 6 Q HA 0.708 5.049 4.340 0.001 0.000 0.260 6 Q C -0.475 175.591 176.000 0.109 0.000 0.974 6 Q CA -0.832 55.049 55.803 0.131 0.000 0.876 6 Q CB 1.827 30.656 28.738 0.150 0.000 1.297 6 Q HN 0.809 nan 8.270 nan 0.000 0.446 7 S N 0.963 116.734 115.700 0.118 0.000 2.537 7 S HA 0.685 5.155 4.470 0.001 0.000 0.270 7 S C -2.922 171.725 174.600 0.079 0.000 1.142 7 S CA -1.468 56.782 58.200 0.084 0.000 0.870 7 S CB 1.855 65.096 63.200 0.069 0.000 1.112 7 S HN 0.240 nan 8.310 nan 0.000 0.466 8 P HA 0.470 nan 4.420 nan 0.000 0.276 8 P C 0.690 178.019 177.300 0.048 0.000 1.261 8 P CA -0.490 62.636 63.100 0.044 0.000 0.800 8 P CB 0.433 32.151 31.700 0.030 0.000 1.066 9 A N 0.115 122.959 122.820 0.040 0.000 1.969 9 A HA 0.053 4.374 4.320 0.001 0.000 0.218 9 A C 0.867 178.470 177.584 0.031 0.000 1.169 9 A CA 1.912 53.971 52.037 0.037 0.000 0.635 9 A CB -1.165 17.855 19.000 0.032 0.000 0.810 9 A HN 0.658 nan 8.150 nan 0.000 0.445 10 T N -3.252 111.320 114.554 0.029 0.000 2.912 10 T HA 0.616 4.967 4.350 0.001 0.000 0.299 10 T C -1.042 173.675 174.700 0.028 0.000 1.052 10 T CA -0.563 61.554 62.100 0.028 0.000 0.996 10 T CB 1.497 70.376 68.868 0.018 0.000 1.070 10 T HN 0.403 nan 8.240 nan 0.000 0.465 11 L N 1.799 123.044 121.223 0.037 0.000 2.439 11 L HA 0.661 5.001 4.340 0.001 0.000 0.270 11 L C -0.934 175.962 176.870 0.043 0.000 0.972 11 L CA -0.475 54.385 54.840 0.033 0.000 0.836 11 L CB 2.081 44.156 42.059 0.026 0.000 1.255 11 L HN 0.865 nan 8.230 nan 0.000 0.404 12 S N 3.422 119.136 115.700 0.024 0.000 2.462 12 S HA 0.719 5.190 4.470 0.001 0.000 0.294 12 S C -0.818 173.806 174.600 0.040 0.000 1.144 12 S CA -0.449 57.759 58.200 0.013 0.000 1.088 12 S CB 1.899 65.088 63.200 -0.019 0.000 1.009 12 S HN 0.461 nan 8.310 nan 0.000 0.484 13 V N 3.061 123.029 119.914 0.090 0.000 3.087 13 V HA 0.589 4.709 4.120 0.001 0.000 0.306 13 V C -0.785 175.407 176.094 0.164 0.000 1.187 13 V CA -0.468 61.899 62.300 0.112 0.000 0.999 13 V CB 2.573 34.467 31.823 0.118 0.000 1.049 13 V HN 0.827 nan 8.190 nan 0.000 0.431 14 T N 6.858 121.477 114.554 0.109 0.000 2.771 14 T HA 0.452 4.803 4.350 0.001 0.000 0.291 14 T C -2.734 172.038 174.700 0.120 0.000 0.954 14 T CA -0.857 61.311 62.100 0.114 0.000 1.045 14 T CB 1.345 70.245 68.868 0.054 0.000 0.917 14 T HN 0.596 nan 8.240 nan 0.000 0.484 15 P HA 0.127 nan 4.420 nan 0.000 0.261 15 P C 1.055 178.363 177.300 0.013 0.000 1.165 15 P CA 1.204 64.344 63.100 0.067 0.000 0.759 15 P CB 0.256 32.008 31.700 0.087 0.000 0.772 16 G N 2.016 110.796 108.800 -0.032 0.000 2.313 16 G HA2 -0.185 3.776 3.960 0.001 0.000 0.215 16 G HA3 -0.185 3.776 3.960 0.001 0.000 0.215 16 G C 0.348 175.221 174.900 -0.045 0.000 1.023 16 G CA -0.472 44.605 45.100 -0.038 0.000 0.626 16 G HN 0.532 nan 8.290 nan 0.000 0.503 17 N N 0.979 119.658 118.700 -0.034 0.000 2.463 17 N HA 0.612 5.353 4.740 0.001 0.000 0.270 17 N C -0.160 175.308 175.510 -0.070 0.000 1.205 17 N CA 0.311 53.337 53.050 -0.040 0.000 0.974 17 N CB 1.345 39.822 38.487 -0.017 0.000 1.197 17 N HN 0.291 nan 8.380 nan 0.000 0.504 18 S N -0.194 115.460 115.700 -0.077 0.000 2.593 18 S HA 0.684 5.155 4.470 0.001 0.000 0.297 18 S C 0.006 174.546 174.600 -0.101 0.000 1.112 18 S CA -0.790 57.345 58.200 -0.109 0.000 1.043 18 S CB 1.474 64.610 63.200 -0.107 0.000 1.054 18 S HN 0.411 nan 8.310 nan 0.000 0.516 19 V N -0.830 119.002 119.914 -0.136 0.000 3.130 19 V HA 0.933 5.053 4.120 0.001 0.000 0.310 19 V C -0.684 175.315 176.094 -0.158 0.000 1.158 19 V CA -0.660 61.565 62.300 -0.125 0.000 1.029 19 V CB 1.943 33.693 31.823 -0.122 0.000 1.057 19 V HN 0.695 nan 8.190 nan 0.000 0.436 20 S N 2.007 117.626 115.700 -0.134 0.000 2.571 20 S HA 0.774 5.244 4.470 0.001 0.000 0.284 20 S C -0.881 173.642 174.600 -0.127 0.000 1.128 20 S CA -0.589 57.522 58.200 -0.148 0.000 0.970 20 S CB 1.320 64.461 63.200 -0.098 0.000 1.039 20 S HN 0.760 nan 8.310 nan 0.000 0.485 21 L N 2.170 123.282 121.223 -0.184 0.000 2.329 21 L HA 0.666 5.007 4.340 0.001 0.000 0.279 21 L C 0.253 177.157 176.870 0.055 0.000 1.014 21 L CA -0.645 54.143 54.840 -0.087 0.000 0.814 21 L CB 1.880 43.848 42.059 -0.151 0.000 1.257 21 L HN 0.576 nan 8.230 nan 0.000 0.424 22 S N 1.497 117.303 115.700 0.177 0.000 2.565 22 S HA 0.571 5.041 4.470 0.001 0.000 0.290 22 S C -0.902 173.924 174.600 0.377 0.000 1.150 22 S CA -0.469 57.891 58.200 0.266 0.000 1.058 22 S CB 1.430 64.721 63.200 0.151 0.000 1.032 22 S HN 0.745 nan 8.310 nan 0.000 0.510 23 c N 6.201 125.041 118.600 0.399 0.000 2.505 23 c HA 0.740 5.310 4.570 0.001 0.000 0.342 23 c C -0.872 173.369 174.090 0.252 0.000 1.121 23 c CA -0.678 55.802 56.329 0.252 0.000 1.306 23 c CB 0.018 42.548 42.510 0.034 0.000 1.897 23 c HN 1.084 nan 8.230 nan 0.000 0.446 24 R N 4.794 125.394 120.500 0.167 0.000 2.562 24 R HA 0.865 5.206 4.340 0.001 0.000 0.298 24 R C -0.529 175.843 176.300 0.120 0.000 0.961 24 R CA -0.358 55.840 56.100 0.163 0.000 0.881 24 R CB 1.530 31.893 30.300 0.106 0.000 1.159 24 R HN 0.765 nan 8.270 nan 0.000 0.450 25 A N 1.665 124.574 122.820 0.149 0.000 2.303 25 A HA 0.319 4.640 4.320 0.001 0.000 0.317 25 A C 0.990 178.613 177.584 0.065 0.000 1.149 25 A CA -0.559 51.531 52.037 0.088 0.000 0.822 25 A CB 1.162 20.228 19.000 0.110 0.000 1.131 25 A HN 0.976 nan 8.150 nan 0.000 0.493 26 S N 0.726 116.449 115.700 0.037 0.000 2.474 26 S HA -0.027 4.444 4.470 0.001 0.000 0.235 26 S C 0.574 175.192 174.600 0.030 0.000 0.997 26 S CA 1.121 59.339 58.200 0.029 0.000 0.949 26 S CB -0.546 62.663 63.200 0.016 0.000 0.766 26 S HN 0.939 nan 8.310 nan 0.000 0.517 27 Q N -0.406 119.416 119.800 0.038 0.000 2.534 27 Q HA 0.582 4.922 4.340 0.001 0.000 0.290 27 Q C -1.041 174.994 176.000 0.059 0.000 0.991 27 Q CA -0.898 54.928 55.803 0.039 0.000 0.783 27 Q CB 1.100 29.855 28.738 0.029 0.000 1.470 27 Q HN -0.014 nan 8.270 nan 0.000 0.406 28 S N 0.747 116.481 115.700 0.057 0.000 2.537 28 S HA 0.196 4.666 4.470 0.001 0.000 0.286 28 S C 0.587 175.240 174.600 0.090 0.000 1.299 28 S CA -0.215 58.032 58.200 0.078 0.000 1.067 28 S CB -0.200 63.033 63.200 0.055 0.000 0.864 28 S HN 0.600 nan 8.310 nan 0.000 0.494 29 I N 2.340 122.993 120.570 0.139 0.000 3.817 29 I HA 0.495 4.666 4.170 0.001 0.000 0.325 29 I C 1.003 177.201 176.117 0.135 0.000 1.550 29 I CA -0.312 61.048 61.300 0.101 0.000 1.100 29 I CB -0.468 37.546 38.000 0.023 0.000 1.216 29 I HN 0.842 nan 8.210 nan 0.000 0.481 30 G N 4.072 112.970 108.800 0.165 0.000 2.602 30 G HA2 -0.433 3.528 3.960 0.001 0.000 0.310 30 G HA3 -0.433 3.528 3.960 0.001 0.000 0.310 30 G C 0.525 175.581 174.900 0.261 0.000 1.183 30 G CA 0.928 46.124 45.100 0.160 0.000 0.979 30 G HN 0.756 nan 8.290 nan 0.000 0.545 31 N N 1.344 120.169 118.700 0.209 0.000 2.200 31 N HA 0.087 4.827 4.740 0.001 0.000 0.224 31 N C 0.237 175.827 175.510 0.133 0.000 1.179 31 N CA 0.249 53.451 53.050 0.254 0.000 0.877 31 N CB -0.192 38.422 38.487 0.211 0.000 1.072 31 N HN 0.489 nan 8.380 nan 0.000 0.519 32 N N 1.394 120.105 118.700 0.018 0.000 3.243 32 N HA 0.058 4.799 4.740 0.001 0.000 0.310 32 N C -0.926 174.173 175.510 -0.686 0.000 1.313 32 N CA 0.029 52.975 53.050 -0.172 0.000 1.204 32 N CB 0.547 39.034 38.487 0.000 0.000 1.483 32 N HN 0.297 nan 8.380 nan 0.000 0.553 33 L N 1.802 122.454 121.223 -0.950 0.000 2.381 33 L HA 0.392 4.733 4.340 0.001 0.000 0.274 33 L C -0.979 175.223 176.870 -1.114 0.000 0.988 33 L CA -0.400 53.746 54.840 -1.157 0.000 0.824 33 L CB 1.530 42.646 42.059 -1.572 0.000 1.263 33 L HN 0.276 nan 8.230 nan 0.000 0.410 34 H N 2.850 121.593 119.070 -0.546 0.000 2.621 34 H HA 0.372 4.928 4.556 0.001 0.000 0.360 34 H C -1.498 173.578 175.328 -0.419 0.000 1.163 34 H CA -0.432 55.372 56.048 -0.407 0.000 1.194 34 H CB 1.527 31.050 29.762 -0.397 0.000 1.649 34 H HN 0.569 nan 8.280 nan 0.000 0.532 35 W N 1.252 122.513 121.300 -0.064 0.000 2.587 35 W HA 0.422 5.082 4.660 0.001 0.000 0.324 35 W C -0.880 175.572 176.519 -0.113 0.000 1.040 35 W CA -0.514 56.842 57.345 0.018 0.000 1.222 35 W CB 1.076 30.568 29.460 0.054 0.000 1.381 35 W HN 0.412 nan 8.180 nan 0.000 0.483 36 Y N 1.383 121.924 120.300 0.401 0.000 2.485 36 Y HA 0.360 4.910 4.550 0.001 0.000 0.345 36 Y C 0.034 176.047 175.900 0.188 0.000 0.998 36 Y CA -1.181 57.072 58.100 0.255 0.000 1.059 36 Y CB 2.293 40.906 38.460 0.256 0.000 1.234 36 Y HN 0.293 nan 8.280 nan 0.000 0.461 37 Q N 2.780 122.674 119.800 0.157 0.000 2.309 37 Q HA 0.461 4.801 4.340 0.001 0.000 0.264 37 Q C -1.618 174.352 176.000 -0.049 0.000 1.008 37 Q CA -0.874 54.796 55.803 -0.222 0.000 0.853 37 Q CB 2.069 30.601 28.738 -0.342 0.000 1.314 37 Q HN 0.798 nan 8.270 nan 0.000 0.448 38 Q N 3.004 122.747 119.800 -0.096 0.000 2.271 38 Q HA 0.397 4.738 4.340 0.001 0.000 0.268 38 Q C -1.758 174.228 176.000 -0.023 0.000 1.021 38 Q CA -0.547 55.264 55.803 0.014 0.000 0.802 38 Q CB 1.765 30.591 28.738 0.146 0.000 1.282 38 Q HN 0.537 nan 8.270 nan 0.000 0.431 39 K N 1.304 121.696 120.400 -0.013 0.000 2.221 39 K HA 0.509 4.830 4.320 0.001 0.000 0.243 39 K C -0.533 176.060 176.600 -0.013 0.000 0.968 39 K CA -0.885 55.401 56.287 -0.001 0.000 0.846 39 K CB 1.754 34.268 32.500 0.023 0.000 1.141 39 K HN 0.558 nan 8.250 nan 0.000 0.434 40 S N 2.298 117.975 115.700 -0.039 0.000 2.573 40 S HA -0.066 4.405 4.470 0.001 0.000 0.297 40 S C 0.102 174.638 174.600 -0.106 0.000 1.280 40 S CA 0.214 58.311 58.200 -0.172 0.000 1.061 40 S CB -0.195 62.880 63.200 -0.209 0.000 0.812 40 S HN 0.762 nan 8.310 nan 0.000 0.500 41 H N -0.460 118.613 119.070 0.005 0.000 2.899 41 H HA -0.133 4.424 4.556 0.001 0.000 0.282 41 H C -0.094 175.232 175.328 -0.003 0.000 1.198 41 H CA 1.304 57.352 56.048 -0.001 0.000 1.140 41 H CB -1.698 28.066 29.762 0.004 0.000 1.317 41 H HN 0.723 nan 8.280 nan 0.000 0.375 42 E N -0.369 119.863 120.200 0.053 0.000 2.383 42 E HA 0.492 4.843 4.350 0.001 0.000 0.275 42 E C -0.411 176.188 176.600 -0.002 0.000 0.918 42 E CA -0.705 55.715 56.400 0.034 0.000 0.764 42 E CB 1.903 31.626 29.700 0.038 0.000 1.252 42 E HN 0.044 nan 8.360 nan 0.000 0.449 43 S N 1.842 117.540 115.700 -0.004 0.000 2.603 43 S HA 0.308 4.778 4.470 0.001 0.000 0.268 43 S C -2.247 172.344 174.600 -0.016 0.000 1.317 43 S CA -1.002 57.181 58.200 -0.028 0.000 1.012 43 S CB 0.283 63.472 63.200 -0.018 0.000 0.926 43 S HN 0.287 nan 8.310 nan 0.000 0.539 44 P HA 0.211 nan 4.420 nan 0.000 0.269 44 P C -0.575 176.821 177.300 0.159 0.000 1.215 44 P CA -0.188 62.922 63.100 0.016 0.000 0.780 44 P CB 0.436 32.011 31.700 -0.209 0.000 0.898 45 R N 2.435 123.091 120.500 0.260 0.000 2.476 45 R HA 0.396 4.737 4.340 0.001 0.000 0.305 45 R C -1.140 175.252 176.300 0.153 0.000 0.965 45 R CA -1.038 55.172 56.100 0.184 0.000 0.867 45 R CB 0.655 30.980 30.300 0.042 0.000 1.176 45 R HN 0.332 nan 8.270 nan 0.000 0.447 46 L N 5.867 127.087 121.223 -0.005 0.000 2.477 46 L HA 0.127 4.468 4.340 0.001 0.000 0.272 46 L C -0.030 176.695 176.870 -0.242 0.000 1.157 46 L CA 0.654 55.234 54.840 -0.433 0.000 0.889 46 L CB 0.709 42.539 42.059 -0.382 0.000 1.158 46 L HN 0.847 nan 8.230 nan 0.000 0.473 47 L N 5.345 126.428 121.223 -0.234 0.000 2.362 47 L HA 0.308 4.649 4.340 0.001 0.000 0.204 47 L C -0.023 176.805 176.870 -0.070 0.000 1.060 47 L CA 0.057 54.788 54.840 -0.181 0.000 0.827 47 L CB 0.128 42.041 42.059 -0.243 0.000 1.027 47 L HN 0.438 nan 8.230 nan 0.000 0.474 48 I N 0.784 121.359 120.570 0.009 0.000 2.619 48 I HA 0.266 4.437 4.170 0.001 0.000 0.292 48 I C -0.742 175.431 176.117 0.093 0.000 1.100 48 I CA -0.487 60.873 61.300 0.100 0.000 1.043 48 I CB 2.081 40.213 38.000 0.220 0.000 1.239 48 I HN 0.148 nan 8.210 nan 0.000 0.420 49 K N 3.947 124.408 120.400 0.102 0.000 2.328 49 K HA 0.565 4.886 4.320 0.001 0.000 0.246 49 K C -1.188 175.541 176.600 0.215 0.000 0.955 49 K CA -0.635 55.729 56.287 0.127 0.000 0.817 49 K CB 1.540 34.031 32.500 -0.015 0.000 1.208 49 K HN 0.329 nan 8.250 nan 0.000 0.432 50 Y N 1.029 121.478 120.300 0.249 0.000 3.078 50 Y HA -0.331 4.220 4.550 0.001 0.000 0.202 50 Y C 1.074 177.005 175.900 0.052 0.000 1.322 50 Y CA 1.082 59.209 58.100 0.046 0.000 1.118 50 Y CB -2.410 36.110 38.460 0.100 0.000 1.343 50 Y HN 1.081 nan 8.280 nan 0.000 0.499 51 A N -1.450 121.430 122.820 0.100 0.000 2.066 51 A HA -0.397 3.923 4.320 0.001 0.000 0.231 51 A C 1.717 179.477 177.584 0.293 0.000 0.465 51 A CA 2.983 55.173 52.037 0.255 0.000 1.110 51 A CB -2.031 17.198 19.000 0.382 0.000 1.434 51 A HN 1.723 nan 8.150 nan 0.000 0.706 52 S N -1.538 114.298 115.700 0.227 0.000 2.820 52 S HA 0.373 4.844 4.470 0.001 0.000 0.265 52 S C 0.094 174.780 174.600 0.143 0.000 1.043 52 S CA 0.471 58.775 58.200 0.173 0.000 1.245 52 S CB 0.062 63.346 63.200 0.141 0.000 1.187 52 S HN 0.735 nan 8.310 nan 0.000 0.673 53 Q N 2.366 122.265 119.800 0.166 0.000 2.296 53 Q HA 0.458 4.799 4.340 0.001 0.000 0.262 53 Q C -0.466 175.600 176.000 0.110 0.000 0.981 53 Q CA -0.105 55.781 55.803 0.138 0.000 0.905 53 Q CB 0.972 29.817 28.738 0.179 0.000 1.186 53 Q HN 0.309 nan 8.270 nan 0.000 0.399 54 S N 2.378 118.128 115.700 0.083 0.000 2.585 54 S HA 0.273 4.744 4.470 0.001 0.000 0.273 54 S C 0.077 174.709 174.600 0.052 0.000 1.339 54 S CA -0.316 57.924 58.200 0.066 0.000 1.028 54 S CB 0.493 63.727 63.200 0.057 0.000 0.906 54 S HN 0.377 nan 8.310 nan 0.000 0.528 55 I N 1.916 122.507 120.570 0.036 0.000 2.436 55 I HA 0.250 4.421 4.170 0.001 0.000 0.289 55 I C 0.576 176.704 176.117 0.019 0.000 1.010 55 I CA -0.462 60.847 61.300 0.016 0.000 1.098 55 I CB 1.449 39.440 38.000 -0.016 0.000 1.266 55 I HN 0.565 nan 8.210 nan 0.000 0.434 56 S N 4.063 119.774 115.700 0.019 0.000 2.546 56 S HA 0.337 4.808 4.470 0.001 0.000 0.290 56 S C 1.194 175.804 174.600 0.016 0.000 1.290 56 S CA 1.070 59.282 58.200 0.020 0.000 1.069 56 S CB 0.142 63.353 63.200 0.018 0.000 0.846 56 S HN 1.155 nan 8.310 nan 0.000 0.495 57 G N 3.833 112.646 108.800 0.022 0.000 2.195 57 G HA2 -0.181 3.779 3.960 0.001 0.000 0.246 57 G HA3 -0.181 3.779 3.960 0.001 0.000 0.246 57 G C 0.054 174.971 174.900 0.027 0.000 0.984 57 G CA 0.086 45.200 45.100 0.022 0.000 0.633 57 G HN 0.646 nan 8.290 nan 0.000 0.525 58 I N 1.672 122.261 120.570 0.031 0.000 2.428 58 I HA 0.377 4.548 4.170 0.001 0.000 0.296 58 I C -1.731 174.455 176.117 0.116 0.000 0.985 58 I CA -2.773 58.553 61.300 0.044 0.000 1.260 58 I CB 0.723 38.721 38.000 -0.002 0.000 1.389 58 I HN -0.153 nan 8.210 nan 0.000 0.484 59 P HA 0.038 nan 4.420 nan 0.000 0.265 59 P C 0.855 178.275 177.300 0.199 0.000 1.193 59 P CA 0.058 63.279 63.100 0.202 0.000 0.765 59 P CB 0.499 32.357 31.700 0.263 0.000 0.823 60 S N 3.310 119.064 115.700 0.090 0.000 2.474 60 S HA -0.189 4.281 4.470 0.001 0.000 0.235 60 S C 1.472 176.079 174.600 0.012 0.000 0.997 60 S CA 0.529 58.764 58.200 0.057 0.000 0.949 60 S CB -0.633 62.581 63.200 0.024 0.000 0.766 60 S HN 0.579 nan 8.310 nan 0.000 0.517 61 R N -0.121 120.343 120.500 -0.060 0.000 2.285 61 R HA 0.118 4.459 4.340 0.001 0.000 0.213 61 R C -0.504 175.602 176.300 -0.323 0.000 1.068 61 R CA 0.363 56.333 56.100 -0.216 0.000 1.004 61 R CB -0.600 29.506 30.300 -0.324 0.000 0.873 61 R HN 0.394 nan 8.270 nan 0.000 0.467 62 F N 2.024 121.938 119.950 -0.061 0.000 2.411 62 F HA 0.289 4.817 4.527 0.001 0.000 0.350 62 F C 0.413 176.167 175.800 -0.078 0.000 1.114 62 F CA -0.318 57.632 58.000 -0.084 0.000 1.135 62 F CB 1.644 40.615 39.000 -0.048 0.000 1.120 62 F HN 0.072 nan 8.300 nan 0.000 0.495 63 S N 1.567 117.293 115.700 0.045 0.000 2.564 63 S HA 0.923 5.394 4.470 0.001 0.000 0.274 63 S C -0.646 173.929 174.600 -0.040 0.000 1.124 63 S CA -0.842 57.366 58.200 0.013 0.000 0.869 63 S CB 1.770 64.962 63.200 -0.014 0.000 1.105 63 S HN 0.881 nan 8.310 nan 0.000 0.472 64 G N -0.089 108.720 108.800 0.015 0.000 2.481 64 G HA2 0.729 4.689 3.960 0.001 0.000 0.315 64 G HA3 0.729 4.689 3.960 0.001 0.000 0.315 64 G C -1.077 173.889 174.900 0.111 0.000 1.231 64 G CA -0.753 44.373 45.100 0.043 0.000 0.968 64 G HN 1.039 nan 8.290 nan 0.000 0.482 65 S N -1.015 114.785 115.700 0.166 0.000 2.570 65 S HA 0.896 5.367 4.470 0.001 0.000 0.270 65 S C -0.160 174.552 174.600 0.187 0.000 1.149 65 S CA 0.721 59.006 58.200 0.141 0.000 0.837 65 S CB 1.412 64.647 63.200 0.057 0.000 1.124 65 S HN 2.595 nan 8.310 nan 0.000 0.465 66 G N 1.108 109.947 108.800 0.065 0.000 2.440 66 G HA2 0.421 4.382 3.960 0.001 0.000 0.684 66 G HA3 0.421 4.382 3.960 0.001 0.000 0.684 66 G C -0.668 174.088 174.900 -0.241 0.000 1.309 66 G CA 0.153 45.152 45.100 -0.167 0.000 0.931 66 G HN 2.133 nan 8.290 nan 0.000 0.612 67 S N -1.116 114.213 115.700 -0.619 0.000 2.595 67 S HA 0.949 5.419 4.470 0.001 0.000 0.270 67 S C 1.039 175.392 174.600 -0.411 0.000 1.145 67 S CA 0.735 58.746 58.200 -0.315 0.000 0.825 67 S CB 1.244 64.408 63.200 -0.060 0.000 1.107 67 S HN 3.168 nan 8.310 nan 0.000 0.461 68 G N 1.645 110.409 108.800 -0.059 0.000 2.950 68 G HA2 -0.328 3.633 3.960 0.001 0.000 0.299 68 G HA3 -0.328 3.633 3.960 0.001 0.000 0.299 68 G C 0.939 175.872 174.900 0.055 0.000 1.310 68 G CA 1.514 46.607 45.100 -0.012 0.000 0.994 68 G HN 2.298 nan 8.290 nan 0.000 0.575 69 T N -2.555 111.958 114.554 -0.070 0.000 2.959 69 T HA 0.387 4.738 4.350 0.001 0.000 0.254 69 T C 0.146 174.846 174.700 0.001 0.000 1.003 69 T CA 1.122 63.260 62.100 0.064 0.000 0.950 69 T CB 0.657 69.549 68.868 0.040 0.000 1.090 69 T HN 0.453 nan 8.240 nan 0.000 0.503 70 D N 1.149 121.355 120.400 -0.323 0.000 2.344 70 D HA 0.558 5.198 4.640 0.001 0.000 0.239 70 D C -1.304 174.675 176.300 -0.534 0.000 1.064 70 D CA -0.260 53.599 54.000 -0.236 0.000 0.829 70 D CB 1.410 42.132 40.800 -0.130 0.000 1.129 70 D HN 0.234 nan 8.370 nan 0.000 0.506 71 F N 0.231 120.253 119.950 0.121 0.000 2.593 71 F HA 0.521 5.048 4.527 0.001 0.000 0.320 71 F C 0.696 176.687 175.800 0.318 0.000 1.060 71 F CA -0.759 57.368 58.000 0.212 0.000 0.940 71 F CB 2.206 41.342 39.000 0.227 0.000 1.268 71 F HN 0.045 nan 8.300 nan 0.000 0.475 72 T N 0.024 114.868 114.554 0.483 0.000 2.933 72 T HA 0.681 5.032 4.350 0.001 0.000 0.305 72 T C -1.846 172.791 174.700 -0.105 0.000 1.092 72 T CA -0.723 61.511 62.100 0.224 0.000 1.008 72 T CB 1.715 70.622 68.868 0.064 0.000 1.102 72 T HN 0.633 nan 8.240 nan 0.000 0.469 73 L N 2.067 122.905 121.223 -0.643 0.000 2.325 73 L HA 0.796 5.137 4.340 0.001 0.000 0.281 73 L C -0.645 175.927 176.870 -0.498 0.000 1.004 73 L CA -0.022 54.238 54.840 -0.966 0.000 0.823 73 L CB 1.857 42.788 42.059 -1.882 0.000 1.236 73 L HN 0.883 nan 8.230 nan 0.000 0.415 74 S N 5.746 121.255 115.700 -0.317 0.000 2.501 74 S HA 0.707 5.178 4.470 0.001 0.000 0.301 74 S C -0.498 173.943 174.600 -0.265 0.000 1.096 74 S CA -0.435 57.619 58.200 -0.243 0.000 1.063 74 S CB 1.329 64.431 63.200 -0.164 0.000 1.042 74 S HN 0.522 nan 8.310 nan 0.000 0.494 75 I N 2.744 123.124 120.570 -0.317 0.000 2.411 75 I HA 0.310 4.481 4.170 0.001 0.000 0.284 75 I C -0.087 175.833 176.117 -0.329 0.000 1.012 75 I CA -0.375 60.651 61.300 -0.458 0.000 1.119 75 I CB 1.335 39.008 38.000 -0.544 0.000 1.261 75 I HN 0.593 nan 8.210 nan 0.000 0.448 76 N N 4.579 123.099 118.700 -0.299 0.000 2.415 76 N HA 0.109 4.850 4.740 0.001 0.000 0.246 76 N C -0.126 175.262 175.510 -0.203 0.000 1.078 76 N CA 0.165 53.092 53.050 -0.204 0.000 0.942 76 N CB 0.457 38.851 38.487 -0.155 0.000 1.140 76 N HN 0.668 nan 8.380 nan 0.000 0.501 77 S N 2.306 117.904 115.700 -0.171 0.000 3.823 77 S HA -0.147 4.324 4.470 0.001 0.000 0.560 77 S C -0.266 174.220 174.600 -0.191 0.000 0.724 77 S CA -0.368 57.745 58.200 -0.147 0.000 1.394 77 S CB -1.244 61.887 63.200 -0.116 0.000 0.856 77 S HN 0.404 nan 8.310 nan 0.000 0.768 78 V N 4.894 124.687 119.914 -0.201 0.000 2.694 78 V HA 0.165 4.286 4.120 0.001 0.000 0.306 78 V C 0.952 176.898 176.094 -0.246 0.000 1.054 78 V CA 0.480 62.624 62.300 -0.260 0.000 1.161 78 V CB 0.666 32.347 31.823 -0.235 0.000 0.916 78 V HN 0.664 nan 8.190 nan 0.000 0.490 79 E N 2.226 122.249 120.200 -0.295 0.000 2.235 79 E HA 0.288 4.639 4.350 0.001 0.000 0.265 79 E C 1.192 177.561 176.600 -0.384 0.000 0.940 79 E CA 0.155 56.417 56.400 -0.231 0.000 0.819 79 E CB 1.699 31.316 29.700 -0.139 0.000 1.206 79 E HN 0.840 nan 8.360 nan 0.000 0.409 80 T N -1.448 112.978 114.554 -0.214 0.000 2.759 80 T HA -0.234 4.117 4.350 0.001 0.000 0.269 80 T C 1.223 175.850 174.700 -0.121 0.000 1.042 80 T CA 1.768 63.788 62.100 -0.132 0.000 1.140 80 T CB -0.234 68.710 68.868 0.127 0.000 0.864 80 T HN 0.629 nan 8.240 nan 0.000 0.455 81 E N 1.177 121.336 120.200 -0.069 0.000 2.472 81 E HA -0.112 4.239 4.350 0.001 0.000 0.200 81 E C 0.953 177.562 176.600 0.015 0.000 1.046 81 E CA 0.940 57.345 56.400 0.008 0.000 0.871 81 E CB -0.251 29.469 29.700 0.034 0.000 0.806 81 E HN 0.481 nan 8.360 nan 0.000 0.533 82 D N 0.361 120.690 120.400 -0.117 0.000 2.354 82 D HA 0.036 4.677 4.640 0.001 0.000 0.209 82 D C -0.236 176.121 176.300 0.095 0.000 1.015 82 D CA 0.149 54.174 54.000 0.041 0.000 0.867 82 D CB -0.062 40.709 40.800 -0.048 0.000 0.933 82 D HN 0.094 nan 8.370 nan 0.000 0.520 83 F N 1.181 121.235 119.950 0.173 0.000 2.538 83 F HA 0.437 4.964 4.527 0.001 0.000 0.371 83 F C 1.583 177.452 175.800 0.115 0.000 1.087 83 F CA 0.227 58.316 58.000 0.149 0.000 1.250 83 F CB 0.636 39.689 39.000 0.087 0.000 1.110 83 F HN -0.040 nan 8.300 nan 0.000 0.570 84 G N 2.685 111.675 108.800 0.316 0.000 2.368 84 G HA2 0.260 4.221 3.960 0.001 0.000 0.269 84 G HA3 0.260 4.221 3.960 0.001 0.000 0.269 84 G C -1.527 173.394 174.900 0.036 0.000 1.291 84 G CA -1.149 44.015 45.100 0.106 0.000 0.903 84 G HN 0.219 nan 8.290 nan 0.000 0.483 85 M N 0.043 119.561 119.600 -0.136 0.000 2.367 85 M HA 0.618 5.099 4.480 0.001 0.000 0.339 85 M C -1.338 174.658 176.300 -0.507 0.000 1.177 85 M CA -0.505 54.654 55.300 -0.236 0.000 1.068 85 M CB 1.102 33.565 32.600 -0.230 0.000 1.602 85 M HN 0.507 nan 8.290 nan 0.000 0.457 86 Y N 1.546 121.677 120.300 -0.282 0.000 2.361 86 Y HA 0.571 5.122 4.550 0.001 0.000 0.337 86 Y C -0.983 174.798 175.900 -0.199 0.000 0.965 86 Y CA -0.487 57.583 58.100 -0.051 0.000 1.091 86 Y CB 1.581 40.111 38.460 0.118 0.000 1.182 86 Y HN 0.447 nan 8.280 nan 0.000 0.450 87 F N 2.130 122.324 119.950 0.405 0.000 2.551 87 F HA 0.645 5.172 4.527 0.001 0.000 0.316 87 F C -0.085 175.861 175.800 0.243 0.000 1.089 87 F CA -1.236 56.945 58.000 0.302 0.000 0.915 87 F CB 1.329 40.456 39.000 0.212 0.000 1.186 87 F HN 0.529 nan 8.300 nan 0.000 0.456 88 c N 1.387 120.052 118.600 0.108 0.000 2.397 88 c HA 0.846 5.417 4.570 0.001 0.000 0.343 88 c C -0.668 173.338 174.090 -0.139 0.000 1.188 88 c CA -0.623 55.438 56.329 -0.446 0.000 1.992 88 c CB 1.453 43.326 42.510 -1.063 0.000 2.358 88 c HN 0.872 nan 8.230 nan 0.000 0.518 89 Q N 1.460 121.081 119.800 -0.297 0.000 2.309 89 Q HA 0.466 4.807 4.340 0.001 0.000 0.273 89 Q C -1.570 174.168 176.000 -0.437 0.000 1.040 89 Q CA -0.038 55.533 55.803 -0.386 0.000 0.834 89 Q CB 2.379 30.838 28.738 -0.466 0.000 1.345 89 Q HN 0.984 nan 8.270 nan 0.000 0.414 90 Q N 0.653 120.203 119.800 -0.415 0.000 2.266 90 Q HA 0.556 4.896 4.340 0.001 0.000 0.261 90 Q C -0.336 175.481 176.000 -0.306 0.000 0.985 90 Q CA -0.357 55.215 55.803 -0.386 0.000 0.873 90 Q CB 1.857 30.422 28.738 -0.288 0.000 1.306 90 Q HN 0.541 nan 8.270 nan 0.000 0.447 91 S N -0.347 115.191 115.700 -0.271 0.000 2.819 91 S HA 0.088 4.559 4.470 0.001 0.000 0.249 91 S C 0.493 175.129 174.600 0.060 0.000 1.030 91 S CA 0.166 58.186 58.200 -0.299 0.000 1.052 91 S CB 0.024 62.981 63.200 -0.405 0.000 1.017 91 S HN 0.749 nan 8.310 nan 0.000 0.576 92 D N 2.329 122.757 120.400 0.046 0.000 2.117 92 D HA -0.017 4.624 4.640 0.001 0.000 0.197 92 D C 0.310 176.707 176.300 0.162 0.000 0.987 92 D CA 1.201 55.260 54.000 0.098 0.000 0.829 92 D CB 0.219 41.047 40.800 0.047 0.000 0.961 92 D HN 0.385 nan 8.370 nan 0.000 0.460 93 S N -1.176 114.630 115.700 0.177 0.000 2.548 93 S HA 0.282 4.753 4.470 0.001 0.000 0.286 93 S C -1.501 173.245 174.600 0.243 0.000 1.098 93 S CA -0.901 57.411 58.200 0.187 0.000 0.930 93 S CB 1.561 64.814 63.200 0.087 0.000 1.070 93 S HN 0.266 nan 8.310 nan 0.000 0.480 94 W N 5.236 126.546 121.300 0.017 0.000 2.417 94 W HA 0.404 5.065 4.660 0.002 0.000 0.317 94 W C -2.481 173.993 176.519 -0.074 0.000 1.121 94 W CA -1.921 55.351 57.345 -0.122 0.000 1.208 94 W CB 0.767 30.108 29.460 -0.198 0.000 1.253 94 W HN 0.463 nan 8.180 nan 0.000 0.533 95 P HA 0.097 nan 4.420 nan 0.000 0.275 95 P C -1.102 175.728 177.300 -0.783 0.000 1.227 95 P CA 0.076 62.124 63.100 -1.753 0.000 0.781 95 P CB 0.887 31.799 31.700 -1.313 0.000 0.906 96 Y N 0.920 120.768 120.300 -0.754 0.000 2.497 96 Y HA 0.267 4.817 4.550 0.001 0.000 0.334 96 Y C 1.580 177.221 175.900 -0.431 0.000 1.199 96 Y CA -0.206 57.676 58.100 -0.364 0.000 1.425 96 Y CB -0.051 38.289 38.460 -0.200 0.000 1.291 96 Y HN 0.374 nan 8.280 nan 0.000 0.562 97 T N -0.032 114.386 114.554 -0.227 0.000 2.906 97 T HA 0.767 5.118 4.350 0.001 0.000 0.295 97 T C -1.018 173.480 174.700 -0.336 0.000 1.061 97 T CA -0.911 61.054 62.100 -0.225 0.000 1.000 97 T CB 1.379 70.170 68.868 -0.129 0.000 1.103 97 T HN 0.193 nan 8.240 nan 0.000 0.486 98 F N 0.374 120.277 119.950 -0.078 0.000 2.492 98 F HA 0.690 5.217 4.527 0.001 0.000 0.327 98 F C 1.247 177.042 175.800 -0.009 0.000 1.079 98 F CA -0.481 57.482 58.000 -0.061 0.000 0.967 98 F CB 1.670 40.599 39.000 -0.119 0.000 1.169 98 F HN 1.012 nan 8.300 nan 0.000 0.472 99 G N 0.208 109.156 108.800 0.247 0.000 2.616 99 G HA2 0.373 4.333 3.960 0.001 0.000 0.268 99 G HA3 0.373 4.333 3.960 0.001 0.000 0.268 99 G C 0.961 176.040 174.900 0.298 0.000 1.213 99 G CA -0.256 44.957 45.100 0.188 0.000 0.926 99 G HN 0.926 nan 8.290 nan 0.000 0.523 100 G N -1.411 107.518 108.800 0.216 0.000 2.744 100 G HA2 0.470 4.431 3.960 0.001 0.000 0.211 100 G HA3 0.470 4.431 3.960 0.001 0.000 0.211 100 G C 0.985 176.044 174.900 0.265 0.000 1.143 100 G CA 0.945 46.181 45.100 0.226 0.000 0.788 100 G HN 1.967 nan 8.290 nan 0.000 0.534 101 G N -1.731 107.174 108.800 0.174 0.000 2.719 101 G HA2 0.118 4.079 3.960 0.001 0.000 0.686 101 G HA3 0.118 4.079 3.960 0.001 0.000 0.686 101 G C -0.572 174.255 174.900 -0.120 0.000 1.201 101 G CA -0.351 44.597 45.100 -0.253 0.000 0.768 101 G HN 0.577 nan 8.290 nan 0.000 0.629 102 T N 1.941 116.421 114.554 -0.123 0.000 2.841 102 T HA 0.536 4.886 4.350 0.001 0.000 0.285 102 T C 0.192 174.912 174.700 0.033 0.000 0.991 102 T CA -0.585 61.525 62.100 0.015 0.000 0.966 102 T CB 1.606 70.535 68.868 0.101 0.000 0.962 102 T HN 0.714 nan 8.240 nan 0.000 0.438 103 K N 3.536 123.958 120.400 0.037 0.000 2.248 103 K HA 0.499 4.819 4.320 0.001 0.000 0.281 103 K C -0.991 175.686 176.600 0.129 0.000 1.054 103 K CA -0.737 55.592 56.287 0.070 0.000 0.903 103 K CB 0.552 33.071 32.500 0.032 0.000 1.077 103 K HN 0.335 nan 8.250 nan 0.000 0.474 104 L N 5.324 126.689 121.223 0.237 0.000 2.287 104 L HA 0.345 4.686 4.340 0.001 0.000 0.287 104 L C -0.985 176.091 176.870 0.343 0.000 1.022 104 L CA 0.259 55.269 54.840 0.283 0.000 0.814 104 L CB 1.018 43.290 42.059 0.354 0.000 1.217 104 L HN 0.806 nan 8.230 nan 0.000 0.420 105 E N 4.196 124.493 120.200 0.161 0.000 2.429 105 E HA 0.404 4.754 4.350 0.001 0.000 0.276 105 E C -0.915 175.321 176.600 -0.608 0.000 0.953 105 E CA -1.014 55.236 56.400 -0.250 0.000 0.787 105 E CB 2.074 31.665 29.700 -0.182 0.000 1.307 105 E HN 0.554 nan 8.360 nan 0.000 0.458 106 I N 1.409 121.212 120.570 -1.279 0.000 2.638 106 I HA 0.154 4.325 4.170 0.001 0.000 0.286 106 I C -0.194 175.740 176.117 -0.305 0.000 1.088 106 I CA -0.143 60.678 61.300 -0.797 0.000 1.397 106 I CB 0.422 37.977 38.000 -0.742 0.000 1.414 106 I HN 0.675 nan 8.210 nan 0.000 0.566 107 K N 0.000 120.319 120.400 -0.134 0.000 2.780 107 K HA 0.000 4.321 4.320 0.001 0.000 0.191 107 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 107 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543