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 1i85_1_A DATA FIRST_RESID 0 DATA SEQUENCE MLKIQAYFNE TADLPcQFAN SQNQSLSELV VFWQDQENLV LNEVYLGKEK DATA SEQUENCE FDSVHSKYMG RTSFDSDSWT LRLHNLQIKD KGLYQcIIHH KKPTGMIRIH DATA SEQUENCE QMNSELSVLA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.321 176.300 0.035 0.000 1.140 0 M CA 0.000 55.316 55.300 0.027 0.000 0.988 0 M CB 0.000 32.616 32.600 0.027 0.000 1.302 1 L N 2.704 123.953 121.223 0.043 0.000 4.306 1 L HA 0.371 4.711 4.340 0.000 0.000 0.236 1 L C -1.975 174.931 176.870 0.060 0.000 1.058 1 L CA -0.170 54.701 54.840 0.051 0.000 1.406 1 L CB 0.845 42.940 42.059 0.060 0.000 1.921 1 L HN 0.350 nan 8.230 nan 0.000 0.720 2 K N 4.003 124.434 120.400 0.052 0.000 2.164 2 K HA 0.790 5.111 4.320 0.000 0.000 0.258 2 K C -0.846 175.783 176.600 0.047 0.000 0.951 2 K CA -0.740 55.580 56.287 0.055 0.000 0.844 2 K CB 2.269 34.796 32.500 0.044 0.000 1.099 2 K HN 0.376 nan 8.250 nan 0.000 0.435 3 I N -0.935 119.664 120.570 0.047 0.000 2.478 3 I HA 0.255 4.425 4.170 0.000 0.000 0.287 3 I C -0.781 175.348 176.117 0.019 0.000 1.042 3 I CA -0.800 60.519 61.300 0.032 0.000 1.067 3 I CB 1.724 39.741 38.000 0.028 0.000 1.233 3 I HN 0.402 nan 8.210 nan 0.000 0.431 4 Q N 4.525 124.331 119.800 0.010 0.000 2.243 4 Q HA 0.864 5.204 4.340 0.000 0.000 0.252 4 Q C -0.550 175.443 176.000 -0.010 0.000 0.909 4 Q CA -0.855 54.939 55.803 -0.015 0.000 0.922 4 Q CB 2.176 30.894 28.738 -0.033 0.000 1.215 4 Q HN 0.924 nan 8.270 nan 0.000 0.427 5 A N 2.411 125.211 122.820 -0.033 0.000 2.475 5 A HA 0.606 4.926 4.320 0.000 0.000 0.301 5 A C -1.692 175.878 177.584 -0.024 0.000 1.059 5 A CA -0.602 51.442 52.037 0.012 0.000 0.710 5 A CB 0.870 19.872 19.000 0.003 0.000 1.288 5 A HN 0.639 nan 8.150 nan 0.000 0.408 6 Y N -0.001 120.319 120.300 0.033 0.000 2.298 6 Y HA 0.392 4.943 4.550 0.000 0.000 0.329 6 Y C 0.486 176.448 175.900 0.104 0.000 1.293 6 Y CA 0.276 58.419 58.100 0.071 0.000 1.388 6 Y CB 0.576 39.068 38.460 0.053 0.000 1.309 6 Y HN 0.629 nan 8.280 nan 0.000 0.544 7 F N 3.231 123.274 119.950 0.155 0.000 2.543 7 F HA 0.065 4.593 4.527 0.000 0.000 0.375 7 F C 0.982 176.841 175.800 0.099 0.000 1.075 7 F CA 0.326 58.383 58.000 0.094 0.000 1.225 7 F CB -0.298 38.751 39.000 0.082 0.000 1.099 7 F HN 0.774 nan 8.300 nan 0.000 0.561 8 N N 2.113 120.470 118.700 -0.573 0.000 2.948 8 N HA -0.214 4.526 4.740 0.000 0.000 0.239 8 N C -0.212 175.166 175.510 -0.220 0.000 0.954 8 N CA 0.741 53.445 53.050 -0.577 0.000 0.941 8 N CB -0.573 37.374 38.487 -0.900 0.000 1.101 8 N HN 0.674 nan 8.380 nan 0.000 0.579 9 E N -0.097 120.047 120.200 -0.095 0.000 3.029 9 E HA 0.433 4.783 4.350 0.000 0.000 0.249 9 E C 0.085 176.653 176.600 -0.053 0.000 1.089 9 E CA 0.044 56.422 56.400 -0.037 0.000 1.089 9 E CB 0.536 30.258 29.700 0.037 0.000 1.428 9 E HN 0.135 nan 8.360 nan 0.000 0.555 10 T N 0.060 114.568 114.554 -0.077 0.000 2.924 10 T HA 0.705 5.055 4.350 0.000 0.000 0.291 10 T C -0.881 173.732 174.700 -0.144 0.000 1.045 10 T CA -0.665 61.328 62.100 -0.178 0.000 1.015 10 T CB 1.639 70.308 68.868 -0.332 0.000 1.103 10 T HN 0.486 nan 8.240 nan 0.000 0.496 11 A N 1.386 124.092 122.820 -0.189 0.000 2.393 11 A HA 0.674 4.995 4.320 0.000 0.000 0.306 11 A C -1.448 176.020 177.584 -0.194 0.000 1.050 11 A CA -0.847 51.099 52.037 -0.153 0.000 0.724 11 A CB 0.914 19.829 19.000 -0.141 0.000 1.248 11 A HN 0.711 nan 8.150 nan 0.000 0.424 12 D N 2.319 122.635 120.400 -0.139 0.000 2.467 12 D HA 0.422 5.063 4.640 0.000 0.000 0.220 12 D C -0.590 175.648 176.300 -0.103 0.000 1.103 12 D CA -0.031 53.890 54.000 -0.132 0.000 0.886 12 D CB 0.884 41.641 40.800 -0.071 0.000 1.025 12 D HN 0.171 nan 8.370 nan 0.000 0.514 13 L N 5.167 126.272 121.223 -0.197 0.000 2.342 13 L HA 0.309 4.649 4.340 0.000 0.000 0.285 13 L C -1.948 174.999 176.870 0.128 0.000 1.095 13 L CA -2.175 52.615 54.840 -0.083 0.000 0.843 13 L CB -0.180 41.722 42.059 -0.262 0.000 1.201 13 L HN 0.154 nan 8.230 nan 0.000 0.445 14 P HA 0.110 nan 4.420 nan 0.000 0.278 14 P C 0.382 178.049 177.300 0.611 0.000 1.258 14 P CA -0.439 62.920 63.100 0.432 0.000 0.811 14 P CB 1.893 33.737 31.700 0.240 0.000 1.063 15 c N 0.163 119.068 118.600 0.507 0.000 2.735 15 c HA 0.097 4.668 4.570 0.000 0.000 0.271 15 c C 1.834 176.008 174.090 0.140 0.000 1.281 15 c CA 0.463 56.861 56.329 0.114 0.000 1.719 15 c CB -1.720 40.780 42.510 -0.017 0.000 2.024 15 c HN 0.714 nan 8.230 nan 0.000 0.566 16 Q N -1.641 118.257 119.800 0.164 0.000 2.284 16 Q HA -0.289 4.051 4.340 0.000 0.000 0.205 16 Q C 0.341 176.357 176.000 0.027 0.000 0.682 16 Q CA 1.125 56.998 55.803 0.118 0.000 1.401 16 Q CB -1.892 26.941 28.738 0.157 0.000 1.643 16 Q HN 0.683 nan 8.270 nan 0.000 0.717 17 F N 0.805 120.482 119.950 -0.454 0.000 2.633 17 F HA 0.206 4.733 4.527 0.000 0.000 0.338 17 F C 0.530 175.974 175.800 -0.593 0.000 1.206 17 F CA 0.696 58.104 58.000 -0.987 0.000 1.378 17 F CB 0.493 38.660 39.000 -1.389 0.000 1.116 17 F HN 0.047 nan 8.300 nan 0.000 0.615 18 A N 4.303 126.382 122.820 -1.235 0.000 3.409 18 A HA 0.213 4.534 4.320 0.000 0.000 0.282 18 A C -0.321 176.554 177.584 -1.182 0.000 1.064 18 A CA -0.719 50.762 52.037 -0.926 0.000 0.889 18 A CB -0.685 18.075 19.000 -0.400 0.000 1.251 18 A HN 0.731 nan 8.150 nan 0.000 0.538 19 N N 0.747 118.366 118.700 -1.802 0.000 1.807 19 N HA -0.098 4.642 4.740 0.000 0.000 0.325 19 N C 0.885 176.123 175.510 -0.453 0.000 1.287 19 N CA 1.353 53.772 53.050 -1.052 0.000 0.790 19 N CB 0.579 38.818 38.487 -0.413 0.000 1.020 19 N HN 0.533 nan 8.380 nan 0.000 0.505 20 S N 2.349 117.890 115.700 -0.265 0.000 2.811 20 S HA 0.104 4.575 4.470 0.000 0.000 0.237 20 S C 0.717 175.292 174.600 -0.041 0.000 1.038 20 S CA -0.044 58.082 58.200 -0.124 0.000 0.881 20 S CB 0.287 63.438 63.200 -0.082 0.000 0.815 20 S HN 0.555 nan 8.310 nan 0.000 0.582 21 Q N 2.881 122.687 119.800 0.009 0.000 2.404 21 Q HA 0.229 4.569 4.340 0.000 0.000 0.272 21 Q C -0.747 175.291 176.000 0.063 0.000 0.939 21 Q CA -0.204 55.627 55.803 0.046 0.000 0.945 21 Q CB -0.973 27.812 28.738 0.080 0.000 1.195 21 Q HN 0.379 nan 8.270 nan 0.000 0.415 22 N N 2.704 121.428 118.700 0.039 0.000 2.836 22 N HA -0.218 4.522 4.740 0.000 0.000 0.316 22 N C -0.488 175.083 175.510 0.103 0.000 1.134 22 N CA 1.213 54.303 53.050 0.068 0.000 0.768 22 N CB -0.000 38.517 38.487 0.050 0.000 1.012 22 N HN 0.444 nan 8.380 nan 0.000 0.590 23 Q N 0.262 120.155 119.800 0.156 0.000 2.394 23 Q HA 0.441 4.782 4.340 0.000 0.000 0.273 23 Q C -0.243 175.866 176.000 0.181 0.000 1.089 23 Q CA -0.919 54.966 55.803 0.137 0.000 0.812 23 Q CB 1.856 30.655 28.738 0.102 0.000 1.353 23 Q HN 0.578 nan 8.270 nan 0.000 0.438 24 S N 0.662 116.420 115.700 0.096 0.000 2.585 24 S HA 0.302 4.773 4.470 0.000 0.000 0.277 24 S C 0.924 175.560 174.600 0.061 0.000 1.241 24 S CA -0.707 57.541 58.200 0.081 0.000 1.041 24 S CB 0.554 63.772 63.200 0.030 0.000 0.987 24 S HN 0.691 nan 8.310 nan 0.000 0.512 25 L N 1.975 123.233 121.223 0.059 0.000 2.661 25 L HA -0.112 4.229 4.340 0.000 0.000 0.236 25 L C 2.580 179.419 176.870 -0.052 0.000 1.176 25 L CA 0.958 55.813 54.840 0.025 0.000 0.836 25 L CB -0.686 41.372 42.059 -0.000 0.000 0.960 25 L HN 0.937 nan 8.230 nan 0.000 0.455 26 S N 0.537 116.202 115.700 -0.059 0.000 2.388 26 S HA -0.126 4.344 4.470 0.000 0.000 0.223 26 S C 1.480 175.993 174.600 -0.146 0.000 1.034 26 S CA 0.665 58.803 58.200 -0.103 0.000 0.963 26 S CB 0.092 63.253 63.200 -0.066 0.000 0.827 26 S HN 0.687 nan 8.310 nan 0.000 0.481 27 E N 1.013 121.133 120.200 -0.134 0.000 2.349 27 E HA 0.345 4.696 4.350 0.000 0.000 0.201 27 E C -0.288 176.114 176.600 -0.329 0.000 1.087 27 E CA -0.209 56.067 56.400 -0.206 0.000 1.128 27 E CB -0.067 29.523 29.700 -0.184 0.000 1.188 27 E HN 0.403 nan 8.360 nan 0.000 0.445 28 L N 0.295 121.392 121.223 -0.210 0.000 2.465 28 L HA 0.532 4.873 4.340 0.000 0.000 0.257 28 L C -1.034 175.766 176.870 -0.116 0.000 0.988 28 L CA -1.433 53.308 54.840 -0.166 0.000 0.827 28 L CB 2.582 44.581 42.059 -0.101 0.000 1.397 28 L HN -0.062 nan 8.230 nan 0.000 0.410 29 V N 2.188 122.073 119.914 -0.048 0.000 2.531 29 V HA 0.607 4.727 4.120 0.000 0.000 0.301 29 V C -0.512 175.531 176.094 -0.086 0.000 1.034 29 V CA -0.559 61.766 62.300 0.042 0.000 0.865 29 V CB 2.323 34.304 31.823 0.263 0.000 0.995 29 V HN 0.433 nan 8.190 nan 0.000 0.424 30 V N 5.646 125.494 119.914 -0.109 0.000 2.735 30 V HA 0.791 4.911 4.120 0.000 0.000 0.310 30 V C -0.695 175.295 176.094 -0.173 0.000 1.061 30 V CA -0.716 61.376 62.300 -0.347 0.000 0.913 30 V CB 1.624 33.248 31.823 -0.332 0.000 1.005 30 V HN 0.856 nan 8.190 nan 0.000 0.428 31 F N 0.552 120.341 119.950 -0.268 0.000 2.773 31 F HA 0.892 5.419 4.527 0.000 0.000 0.314 31 F C -2.086 173.607 175.800 -0.178 0.000 1.160 31 F CA -1.362 56.590 58.000 -0.080 0.000 0.920 31 F CB 1.190 40.143 39.000 -0.078 0.000 1.323 31 F HN 0.429 nan 8.300 nan 0.000 0.457 32 W N 1.053 122.440 121.300 0.145 0.000 2.950 32 W HA 0.771 5.431 4.660 0.000 0.000 0.340 32 W C -1.264 175.322 176.519 0.111 0.000 1.139 32 W CA -0.680 56.711 57.345 0.076 0.000 1.188 32 W CB 1.819 31.292 29.460 0.021 0.000 1.426 32 W HN 0.800 nan 8.180 nan 0.000 0.531 33 Q N 0.432 120.426 119.800 0.324 0.000 2.482 33 Q HA 0.529 4.869 4.340 0.000 0.000 0.286 33 Q C -1.124 174.942 176.000 0.109 0.000 1.007 33 Q CA -0.964 54.945 55.803 0.177 0.000 0.801 33 Q CB 2.651 31.483 28.738 0.158 0.000 1.455 33 Q HN 0.418 nan 8.270 nan 0.000 0.398 34 D N 0.095 120.469 120.400 -0.044 0.000 2.539 34 D HA 0.057 4.697 4.640 0.000 0.000 0.280 34 D C 0.765 176.959 176.300 -0.177 0.000 1.208 34 D CA -0.406 53.407 54.000 -0.312 0.000 1.088 34 D CB 0.402 40.947 40.800 -0.424 0.000 1.149 34 D HN 0.629 nan 8.370 nan 0.000 0.596 35 Q N -0.760 118.903 119.800 -0.228 0.000 2.234 35 Q HA -0.153 4.188 4.340 0.000 0.000 0.206 35 Q C 0.627 176.595 176.000 -0.053 0.000 0.980 35 Q CA 1.273 57.008 55.803 -0.114 0.000 0.869 35 Q CB -0.119 28.554 28.738 -0.109 0.000 0.912 35 Q HN 0.580 nan 8.270 nan 0.000 0.436 36 E N 0.295 120.472 120.200 -0.038 0.000 2.496 36 E HA 0.059 4.409 4.350 0.000 0.000 0.200 36 E C -0.563 176.058 176.600 0.034 0.000 1.016 36 E CA -0.310 56.094 56.400 0.006 0.000 0.962 36 E CB 0.376 30.087 29.700 0.018 0.000 1.071 36 E HN 0.224 nan 8.360 nan 0.000 0.457 37 N N 0.852 119.569 118.700 0.028 0.000 2.735 37 N HA -0.202 4.538 4.740 0.000 0.000 0.248 37 N C -0.617 174.940 175.510 0.078 0.000 1.083 37 N CA 0.899 53.977 53.050 0.047 0.000 0.703 37 N CB -1.447 37.062 38.487 0.038 0.000 1.005 37 N HN 0.296 nan 8.380 nan 0.000 0.550 38 L N -0.121 121.166 121.223 0.108 0.000 2.375 38 L HA 0.569 4.909 4.340 0.000 0.000 0.268 38 L C 0.757 177.714 176.870 0.146 0.000 1.058 38 L CA -1.000 53.959 54.840 0.198 0.000 0.803 38 L CB 1.339 43.581 42.059 0.304 0.000 1.212 38 L HN -0.207 nan 8.230 nan 0.000 0.451 39 V N 2.320 122.347 119.914 0.190 0.000 2.417 39 V HA 0.295 4.415 4.120 0.000 0.000 0.291 39 V C 0.802 176.936 176.094 0.067 0.000 1.024 39 V CA -0.561 61.804 62.300 0.110 0.000 0.861 39 V CB 1.536 33.414 31.823 0.092 0.000 0.985 39 V HN 0.637 nan 8.190 nan 0.000 0.436 40 L N 1.958 123.114 121.223 -0.111 0.000 2.129 40 L HA 0.317 4.657 4.340 0.000 0.000 0.200 40 L C 0.868 177.791 176.870 0.088 0.000 1.159 40 L CA 0.640 55.380 54.840 -0.168 0.000 0.795 40 L CB -0.132 41.731 42.059 -0.327 0.000 0.951 40 L HN 0.675 nan 8.230 nan 0.000 0.463 41 N N -0.043 118.708 118.700 0.084 0.000 2.272 41 N HA 0.214 4.955 4.740 0.000 0.000 0.305 41 N C -1.565 174.033 175.510 0.148 0.000 1.103 41 N CA -0.220 52.876 53.050 0.076 0.000 0.791 41 N CB 2.959 41.454 38.487 0.013 0.000 1.356 41 N HN 0.211 nan 8.380 nan 0.000 0.486 42 E N 1.742 121.936 120.200 -0.009 0.000 2.266 42 E HA 0.448 4.798 4.350 0.000 0.000 0.268 42 E C -1.542 175.001 176.600 -0.094 0.000 0.879 42 E CA -0.700 55.715 56.400 0.025 0.000 0.762 42 E CB 1.812 31.515 29.700 0.005 0.000 1.199 42 E HN 0.222 nan 8.360 nan 0.000 0.422 43 V N 4.965 124.840 119.914 -0.065 0.000 2.327 43 V HA 0.176 4.297 4.120 0.000 0.000 0.272 43 V C -1.151 174.947 176.094 0.007 0.000 1.019 43 V CA -0.685 61.537 62.300 -0.129 0.000 0.814 43 V CB 0.470 32.064 31.823 -0.381 0.000 1.040 43 V HN 0.590 nan 8.190 nan 0.000 0.440 44 Y N 4.529 124.783 120.300 -0.076 0.000 2.313 44 Y HA 0.474 5.024 4.550 0.000 0.000 0.332 44 Y C 1.090 176.976 175.900 -0.023 0.000 1.071 44 Y CA -1.220 56.861 58.100 -0.031 0.000 1.169 44 Y CB 1.039 39.486 38.460 -0.022 0.000 1.192 44 Y HN 0.579 nan 8.280 nan 0.000 0.487 45 L N 6.258 127.058 121.223 -0.706 0.000 4.229 45 L HA -0.435 3.905 4.340 0.000 0.000 0.495 45 L C 1.165 177.893 176.870 -0.237 0.000 1.031 45 L CA 1.271 55.794 54.840 -0.530 0.000 0.894 45 L CB -1.912 39.709 42.059 -0.731 0.000 1.841 45 L HN 1.138 nan 8.230 nan 0.000 0.980 46 G N -1.947 106.768 108.800 -0.142 0.000 2.561 46 G HA2 -0.201 3.759 3.960 0.000 0.000 0.203 46 G HA3 -0.201 3.759 3.960 0.000 0.000 0.203 46 G C 0.423 175.310 174.900 -0.022 0.000 1.101 46 G CA 0.135 45.197 45.100 -0.064 0.000 0.711 46 G HN 0.312 nan 8.290 nan 0.000 0.511 47 K N 0.637 121.035 120.400 -0.004 0.000 2.362 47 K HA 0.611 4.932 4.320 0.000 0.000 0.245 47 K C -0.407 176.201 176.600 0.013 0.000 1.040 47 K CA -0.407 55.900 56.287 0.033 0.000 0.961 47 K CB 0.796 33.336 32.500 0.067 0.000 1.252 47 K HN 0.224 nan 8.250 nan 0.000 0.503 48 E N 1.043 121.238 120.200 -0.008 0.000 2.145 48 E HA 0.162 4.512 4.350 0.000 0.000 0.270 48 E C -1.367 175.092 176.600 -0.236 0.000 0.906 48 E CA -0.388 55.907 56.400 -0.176 0.000 0.761 48 E CB 1.387 30.940 29.700 -0.245 0.000 1.116 48 E HN 0.167 nan 8.360 nan 0.000 0.408 49 K N 3.199 123.442 120.400 -0.262 0.000 2.235 49 K HA 0.297 4.617 4.320 0.000 0.000 0.266 49 K C -0.409 176.024 176.600 -0.278 0.000 0.980 49 K CA -0.383 55.814 56.287 -0.149 0.000 0.849 49 K CB 0.896 33.358 32.500 -0.063 0.000 1.098 49 K HN 0.461 nan 8.250 nan 0.000 0.445 50 F N 0.768 120.738 119.950 0.033 0.000 2.695 50 F HA 0.073 4.600 4.527 0.000 0.000 0.303 50 F C 0.942 176.751 175.800 0.015 0.000 1.091 50 F CA -0.263 57.758 58.000 0.036 0.000 1.300 50 F CB 0.220 39.245 39.000 0.042 0.000 1.071 50 F HN 0.554 nan 8.300 nan 0.000 0.578 51 D N 0.157 120.639 120.400 0.136 0.000 2.170 51 D HA -0.181 4.460 4.640 0.000 0.000 0.193 51 D C 1.117 177.437 176.300 0.033 0.000 1.004 51 D CA 1.657 55.692 54.000 0.059 0.000 0.860 51 D CB -0.225 40.572 40.800 -0.005 0.000 0.931 51 D HN 0.038 nan 8.370 nan 0.000 0.448 52 S N -0.083 115.625 115.700 0.015 0.000 2.457 52 S HA 0.329 4.800 4.470 0.000 0.000 0.237 52 S C -0.387 174.245 174.600 0.054 0.000 1.213 52 S CA -0.459 57.742 58.200 0.001 0.000 1.218 52 S CB 0.986 64.147 63.200 -0.065 0.000 0.922 52 S HN -0.089 nan 8.310 nan 0.000 0.488 53 V N 2.856 122.841 119.914 0.118 0.000 2.459 53 V HA 0.320 4.441 4.120 0.000 0.000 0.295 53 V C 0.188 176.416 176.094 0.223 0.000 1.029 53 V CA -0.866 61.554 62.300 0.199 0.000 0.874 53 V CB 1.308 33.299 31.823 0.279 0.000 0.985 53 V HN 0.560 nan 8.190 nan 0.000 0.438 54 H N 3.241 122.447 119.070 0.226 0.000 2.707 54 H HA 0.078 4.634 4.556 0.000 0.000 0.359 54 H C 1.528 176.960 175.328 0.173 0.000 1.113 54 H CA 0.728 56.900 56.048 0.208 0.000 1.422 54 H CB 1.723 31.656 29.762 0.285 0.000 1.443 54 H HN 0.799 nan 8.280 nan 0.000 0.591 55 S N 3.884 119.791 115.700 0.346 0.000 2.383 55 S HA -0.224 4.247 4.470 0.000 0.000 0.229 55 S C 1.722 176.463 174.600 0.234 0.000 1.030 55 S CA 1.445 59.796 58.200 0.251 0.000 1.002 55 S CB -0.221 63.047 63.200 0.114 0.000 0.829 55 S HN 0.795 nan 8.310 nan 0.000 0.467 56 K N 0.033 120.569 120.400 0.226 0.000 2.211 56 K HA -0.057 4.263 4.320 0.000 0.000 0.203 56 K C 1.524 177.956 176.600 -0.280 0.000 1.050 56 K CA 1.300 57.470 56.287 -0.195 0.000 0.945 56 K CB -0.528 31.645 32.500 -0.546 0.000 0.732 56 K HN 0.553 nan 8.250 nan 0.000 0.451 57 Y N 0.635 121.021 120.300 0.144 0.000 2.436 57 Y HA 0.158 4.708 4.550 0.000 0.000 0.288 57 Y C 1.117 177.101 175.900 0.140 0.000 1.112 57 Y CA -0.861 57.319 58.100 0.133 0.000 1.220 57 Y CB 0.130 38.683 38.460 0.154 0.000 1.073 57 Y HN -0.012 nan 8.280 nan 0.000 0.552 58 M N 0.745 120.516 119.600 0.284 0.000 2.261 58 M HA 0.168 4.648 4.480 0.000 0.000 0.350 58 M C 1.136 177.513 176.300 0.129 0.000 1.343 58 M CA 0.956 56.383 55.300 0.213 0.000 1.003 58 M CB -0.143 32.550 32.600 0.155 0.000 1.848 58 M HN 0.462 nan 8.290 nan 0.000 0.456 59 G N 4.670 113.536 108.800 0.110 0.000 2.176 59 G HA2 -0.280 3.680 3.960 0.000 0.000 0.252 59 G HA3 -0.280 3.680 3.960 0.000 0.000 0.252 59 G C 0.115 175.040 174.900 0.042 0.000 1.024 59 G CA 0.565 45.692 45.100 0.044 0.000 0.755 59 G HN 1.155 nan 8.290 nan 0.000 0.507 60 R N -1.536 119.025 120.500 0.100 0.000 2.416 60 R HA 0.415 4.755 4.340 0.000 0.000 0.247 60 R C -0.283 176.169 176.300 0.255 0.000 1.178 60 R CA 0.206 56.380 56.100 0.123 0.000 1.278 60 R CB -0.506 29.870 30.300 0.127 0.000 1.386 60 R HN 0.915 nan 8.270 nan 0.000 0.765 61 T N -1.391 113.301 114.554 0.231 0.000 2.821 61 T HA 0.677 5.027 4.350 0.000 0.000 0.306 61 T C -0.961 173.849 174.700 0.183 0.000 1.313 61 T CA -0.484 61.740 62.100 0.207 0.000 1.012 61 T CB 1.994 70.929 68.868 0.111 0.000 1.298 61 T HN 0.418 nan 8.240 nan 0.000 0.502 62 S N 1.029 116.811 115.700 0.137 0.000 2.599 62 S HA 0.493 4.963 4.470 0.000 0.000 0.269 62 S C -1.119 173.548 174.600 0.113 0.000 1.135 62 S CA -0.977 57.306 58.200 0.139 0.000 1.027 62 S CB 0.422 63.717 63.200 0.159 0.000 1.129 62 S HN 0.931 nan 8.310 nan 0.000 0.458 63 F N 3.155 123.096 119.950 -0.016 0.000 2.484 63 F HA 0.480 5.008 4.527 0.000 0.000 0.360 63 F C 0.296 176.085 175.800 -0.019 0.000 1.101 63 F CA -0.054 57.937 58.000 -0.015 0.000 1.251 63 F CB 0.713 39.728 39.000 0.025 0.000 1.132 63 F HN 0.738 nan 8.300 nan 0.000 0.570 64 D N 3.741 123.578 120.400 -0.939 0.000 2.432 64 D HA 0.078 4.718 4.640 0.000 0.000 0.265 64 D C 0.926 176.471 176.300 -1.259 0.000 1.160 64 D CA 0.151 53.679 54.000 -0.787 0.000 0.911 64 D CB 0.949 41.518 40.800 -0.385 0.000 1.052 64 D HN 0.647 nan 8.370 nan 0.000 0.508 65 S N 1.906 116.773 115.700 -1.388 0.000 2.484 65 S HA -0.211 4.259 4.470 0.000 0.000 0.250 65 S C 1.073 175.201 174.600 -0.787 0.000 0.995 65 S CA 0.895 58.479 58.200 -1.026 0.000 0.967 65 S CB 0.135 63.099 63.200 -0.393 0.000 0.752 65 S HN 0.309 nan 8.310 nan 0.000 0.517 66 D N 1.828 121.901 120.400 -0.546 0.000 2.085 66 D HA 0.057 4.697 4.640 0.000 0.000 0.199 66 D C 1.600 177.764 176.300 -0.226 0.000 0.981 66 D CA 1.498 55.304 54.000 -0.323 0.000 0.834 66 D CB -0.476 40.202 40.800 -0.204 0.000 0.992 66 D HN 0.486 nan 8.370 nan 0.000 0.457 67 S N -1.070 114.534 115.700 -0.160 0.000 2.568 67 S HA 0.101 4.571 4.470 0.000 0.000 0.232 67 S C -0.055 174.734 174.600 0.315 0.000 0.975 67 S CA -0.514 57.741 58.200 0.092 0.000 0.949 67 S CB 0.076 63.309 63.200 0.055 0.000 0.829 67 S HN 0.348 nan 8.310 nan 0.000 0.479 68 W N 1.719 123.026 121.300 0.011 0.000 2.339 68 W HA -0.335 4.326 4.660 0.000 0.000 0.256 68 W C 1.190 178.027 176.519 0.530 0.000 1.007 68 W CA 0.880 58.409 57.345 0.307 0.000 0.496 68 W CB -2.759 26.902 29.460 0.336 0.000 2.019 68 W HN 0.432 nan 8.180 nan 0.000 1.430 69 T N -1.036 113.774 114.554 0.426 0.000 2.619 69 T HA 0.388 4.738 4.350 0.000 0.000 0.330 69 T C -0.132 174.659 174.700 0.153 0.000 1.037 69 T CA 0.341 62.654 62.100 0.356 0.000 1.005 69 T CB 1.404 70.348 68.868 0.127 0.000 1.084 69 T HN 0.442 nan 8.240 nan 0.000 0.521 70 L N -0.052 121.011 121.223 -0.266 0.000 2.620 70 L HA 0.421 4.761 4.340 0.000 0.000 0.261 70 L C -0.258 176.376 176.870 -0.392 0.000 0.978 70 L CA -0.376 54.191 54.840 -0.454 0.000 0.897 70 L CB 1.492 42.804 42.059 -1.246 0.000 1.207 70 L HN 0.655 nan 8.230 nan 0.000 0.425 71 R N 2.964 123.327 120.500 -0.228 0.000 2.442 71 R HA 0.435 4.776 4.340 0.000 0.000 0.291 71 R C -0.955 175.184 176.300 -0.268 0.000 1.069 71 R CA -0.499 55.440 56.100 -0.268 0.000 1.022 71 R CB 0.871 31.007 30.300 -0.272 0.000 0.976 71 R HN 0.495 nan 8.270 nan 0.000 0.443 72 L N 4.221 125.261 121.223 -0.306 0.000 2.298 72 L HA 0.306 4.646 4.340 0.000 0.000 0.284 72 L C -0.916 175.827 176.870 -0.211 0.000 1.013 72 L CA -0.457 54.282 54.840 -0.167 0.000 0.824 72 L CB 0.934 42.894 42.059 -0.164 0.000 1.221 72 L HN 0.554 nan 8.230 nan 0.000 0.418 73 H N 3.039 122.096 119.070 -0.022 0.000 2.488 73 H HA 0.428 4.984 4.556 0.000 0.000 0.347 73 H C 0.006 175.322 175.328 -0.020 0.000 1.174 73 H CA -0.041 55.993 56.048 -0.023 0.000 1.307 73 H CB 0.407 30.158 29.762 -0.018 0.000 1.517 73 H HN 0.700 nan 8.280 nan 0.000 0.554 74 N N 0.517 119.266 118.700 0.080 0.000 2.650 74 N HA -0.216 4.524 4.740 0.000 0.000 0.272 74 N C -0.963 174.542 175.510 -0.007 0.000 1.058 74 N CA -0.346 52.700 53.050 -0.007 0.000 0.765 74 N CB -0.889 37.600 38.487 0.003 0.000 0.902 74 N HN 0.338 nan 8.380 nan 0.000 0.551 75 L N 0.515 121.730 121.223 -0.013 0.000 2.514 75 L HA -0.034 4.306 4.340 0.000 0.000 0.280 75 L C 1.071 178.021 176.870 0.132 0.000 1.223 75 L CA 0.664 55.533 54.840 0.048 0.000 0.864 75 L CB 0.316 42.405 42.059 0.050 0.000 1.118 75 L HN 0.362 nan 8.230 nan 0.000 0.494 76 Q N 1.602 121.508 119.800 0.177 0.000 2.333 76 Q HA 0.289 4.629 4.340 0.000 0.000 0.266 76 Q C 0.452 176.578 176.000 0.210 0.000 1.053 76 Q CA -0.712 55.242 55.803 0.252 0.000 0.890 76 Q CB 1.661 30.484 28.738 0.140 0.000 1.337 76 Q HN 0.531 nan 8.270 nan 0.000 0.474 77 I N -1.511 119.138 120.570 0.131 0.000 3.550 77 I HA 0.016 4.186 4.170 0.000 0.000 0.295 77 I C 0.964 177.097 176.117 0.026 0.000 1.291 77 I CA 0.740 62.054 61.300 0.023 0.000 1.298 77 I CB -0.373 37.566 38.000 -0.101 0.000 1.026 77 I HN 0.169 nan 8.210 nan 0.000 0.491 78 K N 0.326 120.757 120.400 0.052 0.000 2.425 78 K HA 0.176 4.496 4.320 0.000 0.000 0.201 78 K C 0.868 177.516 176.600 0.080 0.000 1.128 78 K CA 0.262 56.572 56.287 0.039 0.000 1.000 78 K CB 0.272 32.779 32.500 0.011 0.000 0.961 78 K HN 0.275 nan 8.250 nan 0.000 0.555 79 D N 1.708 122.187 120.400 0.131 0.000 2.269 79 D HA -0.072 4.568 4.640 0.000 0.000 0.208 79 D C -0.074 176.390 176.300 0.273 0.000 0.963 79 D CA 0.553 54.704 54.000 0.252 0.000 0.864 79 D CB 0.173 41.116 40.800 0.238 0.000 0.936 79 D HN 0.130 nan 8.370 nan 0.000 0.505 80 K N 1.299 121.793 120.400 0.157 0.000 2.166 80 K HA 0.203 4.523 4.320 0.000 0.000 0.258 80 K C 0.582 177.257 176.600 0.124 0.000 1.207 80 K CA -0.073 56.289 56.287 0.125 0.000 1.227 80 K CB 0.115 32.651 32.500 0.060 0.000 0.872 80 K HN 0.062 nan 8.250 nan 0.000 0.426 81 G N 1.665 110.583 108.800 0.197 0.000 2.554 81 G HA2 0.379 4.339 3.960 0.000 0.000 0.306 81 G HA3 0.379 4.339 3.960 0.000 0.000 0.306 81 G C -1.901 173.056 174.900 0.095 0.000 1.320 81 G CA -0.960 44.181 45.100 0.067 0.000 0.800 81 G HN 0.370 nan 8.290 nan 0.000 0.481 82 L N 0.221 121.399 121.223 -0.074 0.000 2.307 82 L HA 0.763 5.103 4.340 0.000 0.000 0.284 82 L C -1.317 175.475 176.870 -0.130 0.000 1.023 82 L CA -0.912 53.937 54.840 0.015 0.000 0.810 82 L CB 1.095 43.156 42.059 0.004 0.000 1.231 82 L HN 0.552 nan 8.230 nan 0.000 0.423 83 Y N 2.299 122.651 120.300 0.087 0.000 2.499 83 Y HA 0.464 5.014 4.550 0.000 0.000 0.347 83 Y C -0.478 175.495 175.900 0.121 0.000 0.987 83 Y CA -0.824 57.344 58.100 0.114 0.000 1.044 83 Y CB 1.955 40.503 38.460 0.146 0.000 1.245 83 Y HN 0.478 nan 8.280 nan 0.000 0.461 84 Q N 1.113 121.057 119.800 0.240 0.000 2.337 84 Q HA 0.651 4.991 4.340 0.000 0.000 0.270 84 Q C -1.404 174.599 176.000 0.005 0.000 1.043 84 Q CA -0.801 55.065 55.803 0.105 0.000 0.794 84 Q CB 2.230 30.986 28.738 0.030 0.000 1.281 84 Q HN 0.726 nan 8.270 nan 0.000 0.446 85 c N 4.677 123.154 118.600 -0.205 0.000 2.330 85 c HA 0.706 5.276 4.570 0.000 0.000 0.344 85 c C -0.317 173.420 174.090 -0.589 0.000 1.273 85 c CA -0.348 55.556 56.329 -0.708 0.000 1.879 85 c CB -0.713 41.096 42.510 -1.169 0.000 2.376 85 c HN 0.879 nan 8.230 nan 0.000 0.534 86 I N 6.032 126.102 120.570 -0.834 0.000 2.740 86 I HA 0.598 4.768 4.170 0.000 0.000 0.303 86 I C -0.510 175.015 176.117 -0.986 0.000 1.044 86 I CA -0.754 60.046 61.300 -0.832 0.000 1.064 86 I CB 1.868 39.297 38.000 -0.953 0.000 1.249 86 I HN 0.475 nan 8.210 nan 0.000 0.433 87 I N 3.529 123.697 120.570 -0.670 0.000 2.571 87 I HA 0.298 4.468 4.170 0.000 0.000 0.286 87 I C -0.680 175.290 176.117 -0.245 0.000 1.134 87 I CA -0.382 60.581 61.300 -0.562 0.000 1.052 87 I CB 1.761 39.358 38.000 -0.673 0.000 1.237 87 I HN 0.621 nan 8.210 nan 0.000 0.435 88 H N 3.494 122.465 119.070 -0.165 0.000 2.530 88 H HA 0.427 4.983 4.556 0.000 0.000 0.342 88 H C -0.664 174.669 175.328 0.008 0.000 1.312 88 H CA -0.805 55.232 56.048 -0.019 0.000 1.376 88 H CB 1.768 31.583 29.762 0.089 0.000 1.692 88 H HN 0.435 nan 8.280 nan 0.000 0.622 89 H N 1.297 120.429 119.070 0.103 0.000 2.854 89 H HA 0.122 4.678 4.556 0.000 0.000 0.275 89 H C -0.857 174.496 175.328 0.042 0.000 1.198 89 H CA -0.803 55.271 56.048 0.043 0.000 1.489 89 H CB 0.211 29.984 29.762 0.019 0.000 1.519 89 H HN 0.514 nan 8.280 nan 0.000 0.503 90 K N 5.096 125.643 120.400 0.245 0.000 2.160 90 K HA 0.037 4.357 4.320 0.000 0.000 0.263 90 K C -0.283 176.484 176.600 0.279 0.000 1.120 90 K CA 0.145 56.559 56.287 0.213 0.000 1.115 90 K CB 0.075 32.639 32.500 0.107 0.000 0.971 90 K HN 0.495 nan 8.250 nan 0.000 0.400 91 K N 3.652 124.186 120.400 0.224 0.000 2.109 91 K HA 0.165 4.485 4.320 0.000 0.000 0.243 91 K C -1.855 174.786 176.600 0.069 0.000 1.006 91 K CA -2.075 54.279 56.287 0.113 0.000 0.917 91 K CB 0.820 33.284 32.500 -0.060 0.000 1.081 91 K HN 0.229 nan 8.250 nan 0.000 0.468 92 P HA -0.137 nan 4.420 nan 0.000 0.220 92 P C 1.255 178.567 177.300 0.020 0.000 1.152 92 P CA 1.184 64.305 63.100 0.035 0.000 0.812 92 P CB 0.078 31.794 31.700 0.027 0.000 0.792 93 T N -3.469 111.087 114.554 0.003 0.000 2.833 93 T HA 0.146 4.496 4.350 0.000 0.000 0.269 93 T C 0.944 175.641 174.700 -0.004 0.000 1.054 93 T CA 1.138 63.233 62.100 -0.008 0.000 1.135 93 T CB -0.801 68.051 68.868 -0.026 0.000 0.869 93 T HN 0.257 nan 8.240 nan 0.000 0.466 94 G N 0.025 108.827 108.800 0.004 0.000 2.321 94 G HA2 0.293 4.253 3.960 0.000 0.000 0.339 94 G HA3 0.293 4.253 3.960 0.000 0.000 0.339 94 G C -0.849 174.056 174.900 0.009 0.000 1.518 94 G CA -0.809 44.296 45.100 0.009 0.000 0.994 94 G HN 0.416 nan 8.290 nan 0.000 0.668 95 M N 0.361 119.971 119.600 0.017 0.000 2.249 95 M HA 0.397 4.877 4.480 0.000 0.000 0.340 95 M C 0.092 176.334 176.300 -0.098 0.000 1.166 95 M CA 0.800 56.103 55.300 0.005 0.000 1.115 95 M CB 0.300 32.910 32.600 0.018 0.000 1.606 95 M HN 0.382 nan 8.290 nan 0.000 0.448 96 I N 1.978 122.504 120.570 -0.074 0.000 2.619 96 I HA 0.386 4.556 4.170 0.000 0.000 0.292 96 I C -0.243 175.840 176.117 -0.057 0.000 1.100 96 I CA -0.876 60.364 61.300 -0.101 0.000 1.043 96 I CB 2.262 40.226 38.000 -0.060 0.000 1.239 96 I HN 0.619 nan 8.210 nan 0.000 0.420 97 R N 5.370 125.827 120.500 -0.072 0.000 2.491 97 R HA 0.331 4.671 4.340 0.000 0.000 0.283 97 R C 0.629 176.960 176.300 0.052 0.000 1.072 97 R CA 0.275 56.434 56.100 0.098 0.000 1.048 97 R CB 0.590 30.947 30.300 0.096 0.000 0.983 97 R HN 0.813 nan 8.270 nan 0.000 0.450 98 I N -0.739 119.858 120.570 0.044 0.000 4.557 98 I HA 0.346 4.516 4.170 0.000 0.000 0.333 98 I C -0.461 175.667 176.117 0.018 0.000 1.332 98 I CA -0.313 61.003 61.300 0.027 0.000 1.240 98 I CB 0.640 38.667 38.000 0.045 0.000 1.312 98 I HN 0.491 nan 8.210 nan 0.000 0.457 99 H N 2.037 120.993 119.070 -0.190 0.000 3.112 99 H HA 0.416 4.972 4.556 0.000 0.000 0.347 99 H C -2.088 173.086 175.328 -0.257 0.000 1.188 99 H CA -0.258 55.647 56.048 -0.238 0.000 1.240 99 H CB 2.281 31.764 29.762 -0.465 0.000 1.920 99 H HN 0.246 nan 8.280 nan 0.000 0.535 100 Q N 5.555 124.928 119.800 -0.712 0.000 2.444 100 Q HA 0.225 4.565 4.340 0.000 0.000 0.239 100 Q C -1.772 173.965 176.000 -0.437 0.000 0.853 100 Q CA -0.628 54.916 55.803 -0.432 0.000 0.856 100 Q CB 1.240 29.836 28.738 -0.237 0.000 1.413 100 Q HN 0.572 nan 8.270 nan 0.000 0.437 101 M N 2.395 121.820 119.600 -0.292 0.000 2.465 101 M HA 0.490 4.970 4.480 0.000 0.000 0.316 101 M C -0.892 175.390 176.300 -0.031 0.000 1.121 101 M CA -0.698 54.527 55.300 -0.125 0.000 0.934 101 M CB 1.734 34.352 32.600 0.030 0.000 1.692 101 M HN 0.440 nan 8.290 nan 0.000 0.444 102 N N 0.449 119.154 118.700 0.008 0.000 2.405 102 N HA 0.680 5.420 4.740 0.000 0.000 0.299 102 N C -1.335 174.235 175.510 0.100 0.000 1.075 102 N CA -0.371 52.714 53.050 0.058 0.000 0.884 102 N CB 1.619 40.126 38.487 0.033 0.000 1.194 102 N HN 0.445 nan 8.380 nan 0.000 0.491 103 S N -0.195 115.597 115.700 0.153 0.000 2.548 103 S HA 0.306 4.776 4.470 0.000 0.000 0.276 103 S C -0.991 173.722 174.600 0.189 0.000 1.129 103 S CA -0.863 57.434 58.200 0.162 0.000 0.931 103 S CB 2.084 65.398 63.200 0.190 0.000 1.068 103 S HN 0.565 nan 8.310 nan 0.000 0.480 104 E N 1.232 121.517 120.200 0.142 0.000 2.248 104 E HA 0.591 4.941 4.350 0.000 0.000 0.272 104 E C -1.575 175.115 176.600 0.151 0.000 1.008 104 E CA -0.753 55.734 56.400 0.145 0.000 0.856 104 E CB 0.897 30.649 29.700 0.088 0.000 1.120 104 E HN 0.406 nan 8.360 nan 0.000 0.397 105 L N 2.724 124.058 121.223 0.183 0.000 2.404 105 L HA 0.388 4.728 4.340 0.000 0.000 0.272 105 L C -1.476 175.455 176.870 0.103 0.000 0.980 105 L CA -0.177 54.749 54.840 0.144 0.000 0.836 105 L CB 1.821 44.004 42.059 0.207 0.000 1.238 105 L HN 0.339 nan 8.230 nan 0.000 0.408 106 S N 3.948 119.675 115.700 0.046 0.000 2.433 106 S HA 0.589 5.059 4.470 0.000 0.000 0.310 106 S C -0.522 174.061 174.600 -0.028 0.000 1.097 106 S CA -0.523 57.683 58.200 0.009 0.000 1.103 106 S CB 1.477 64.670 63.200 -0.012 0.000 0.992 106 S HN 0.375 nan 8.310 nan 0.000 0.469 107 V N 5.587 125.486 119.914 -0.026 0.000 2.288 107 V HA 0.242 4.362 4.120 0.000 0.000 0.266 107 V C 0.026 176.036 176.094 -0.141 0.000 1.048 107 V CA -0.520 61.751 62.300 -0.047 0.000 0.842 107 V CB 0.011 31.859 31.823 0.041 0.000 1.064 107 V HN 0.749 nan 8.190 nan 0.000 0.472 108 L N 4.649 125.652 121.223 -0.367 0.000 2.477 108 L HA 0.409 4.750 4.340 0.000 0.000 0.272 108 L C 0.921 177.554 176.870 -0.395 0.000 1.157 108 L CA 0.430 54.911 54.840 -0.599 0.000 0.889 108 L CB 0.430 41.677 42.059 -1.353 0.000 1.158 108 L HN 0.714 nan 8.230 nan 0.000 0.473 109 A N 0.000 122.757 122.820 -0.104 0.000 2.254 109 A HA 0.000 4.320 4.320 0.000 0.000 0.244 109 A CA 0.000 52.086 52.037 0.081 0.000 0.836 109 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486