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 2h64_1_A DATA FIRST_RESID 10 DATA SEQUENCE LKSScKRHPL YVDFSDVGWN DWIVAPPGYH AFYcHGEcPF PLADHLNSTN DATA SEQUENCE HAIVQTLVNS VNSKIPKACc VPTELSAISM LYLDENEKVV KKDYQDMVVE DATA SEQUENCE GcGcR 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.889 176.870 0.032 0.000 1.165 10 L CA 0.000 54.855 54.840 0.025 0.000 0.813 10 L CB 0.000 42.077 42.059 0.030 0.000 0.961 11 K N 0.733 121.154 120.400 0.034 0.000 2.218 11 K HA -0.123 4.197 4.320 0.000 0.000 0.205 11 K C 1.692 178.343 176.600 0.085 0.000 1.046 11 K CA 1.974 58.289 56.287 0.047 0.000 0.933 11 K CB 0.047 32.575 32.500 0.048 0.000 0.728 11 K HN 0.695 nan 8.250 nan 0.000 0.454 12 S N -0.953 114.796 115.700 0.081 0.000 2.558 12 S HA 0.035 4.505 4.470 0.000 0.000 0.217 12 S C 0.703 175.362 174.600 0.097 0.000 0.975 12 S CA -0.078 58.184 58.200 0.103 0.000 0.912 12 S CB -0.360 62.888 63.200 0.079 0.000 0.776 12 S HN 0.229 nan 8.310 nan 0.000 0.526 13 S N 0.721 116.467 115.700 0.076 0.000 2.614 13 S HA 0.327 4.797 4.470 0.000 0.000 0.265 13 S C 0.462 175.109 174.600 0.078 0.000 1.303 13 S CA -0.616 57.620 58.200 0.061 0.000 1.000 13 S CB 0.483 63.711 63.200 0.046 0.000 0.935 13 S HN 0.477 nan 8.310 nan 0.000 0.551 14 c N 3.332 121.965 118.600 0.054 0.000 2.592 14 c HA 0.429 4.999 4.570 0.000 0.000 0.408 14 c C 0.255 174.383 174.090 0.063 0.000 1.436 14 c CA 0.052 56.417 56.329 0.061 0.000 1.595 14 c CB -2.177 40.350 42.510 0.027 0.000 2.487 14 c HN 1.021 nan 8.230 nan 0.000 0.610 15 K N 4.601 125.044 120.400 0.072 0.000 2.617 15 K HA 0.420 4.740 4.320 0.000 0.000 0.293 15 K C -1.259 175.296 176.600 -0.074 0.000 1.034 15 K CA -0.974 55.293 56.287 -0.034 0.000 0.884 15 K CB 0.722 33.145 32.500 -0.129 0.000 1.541 15 K HN 0.648 nan 8.250 nan 0.000 0.409 16 R N 1.182 121.576 120.500 -0.177 0.000 2.441 16 R HA 0.221 4.562 4.340 0.000 0.000 0.284 16 R C -0.706 175.357 176.300 -0.394 0.000 1.070 16 R CA -0.181 55.803 56.100 -0.192 0.000 1.047 16 R CB 0.540 30.692 30.300 -0.246 0.000 1.016 16 R HN 0.600 nan 8.270 nan 0.000 0.477 17 H N 3.136 122.014 119.070 -0.320 0.000 2.771 17 H HA 0.378 4.934 4.556 -0.000 0.000 0.367 17 H C -2.239 173.004 175.328 -0.142 0.000 1.172 17 H CA -2.029 53.785 56.048 -0.390 0.000 1.186 17 H CB 2.119 31.342 29.762 -0.897 0.000 1.790 17 H HN 0.524 nan 8.280 nan 0.000 0.556 18 P HA 0.178 nan 4.420 nan 0.000 0.278 18 P C -0.852 176.583 177.300 0.225 0.000 1.238 18 P CA -0.433 62.823 63.100 0.260 0.000 0.794 18 P CB 1.409 33.217 31.700 0.180 0.000 0.955 19 L N 3.643 124.928 121.223 0.104 0.000 2.830 19 L HA 0.376 4.716 4.340 0.000 0.000 0.259 19 L C -2.097 174.692 176.870 -0.135 0.000 0.943 19 L CA -0.700 54.185 54.840 0.075 0.000 0.997 19 L CB 1.052 43.234 42.059 0.204 0.000 1.427 19 L HN 0.272 nan 8.230 nan 0.000 0.456 20 Y N 4.923 125.080 120.300 -0.238 0.000 2.331 20 Y HA 0.736 5.286 4.550 -0.000 0.000 0.338 20 Y C -0.862 174.771 175.900 -0.444 0.000 0.992 20 Y CA -0.624 57.202 58.100 -0.458 0.000 1.121 20 Y CB 1.623 39.819 38.460 -0.441 0.000 1.184 20 Y HN 0.380 nan 8.280 nan 0.000 0.469 21 V N 6.847 126.048 119.914 -1.189 0.000 2.333 21 V HA 0.150 4.270 4.120 0.000 0.000 0.274 21 V C -0.380 175.051 176.094 -1.105 0.000 1.028 21 V CA -0.719 61.051 62.300 -0.884 0.000 0.851 21 V CB 1.044 32.420 31.823 -0.745 0.000 1.000 21 V HN 0.731 nan 8.190 nan 0.000 0.456 22 D N 4.312 124.356 120.400 -0.594 0.000 2.359 22 D HA 0.219 4.859 4.640 0.000 0.000 0.230 22 D C 0.596 176.756 176.300 -0.233 0.000 1.118 22 D CA -0.402 53.371 54.000 -0.378 0.000 0.844 22 D CB 1.200 41.975 40.800 -0.042 0.000 1.059 22 D HN 0.308 nan 8.370 nan 0.000 0.493 23 F N 1.854 121.727 119.950 -0.129 0.000 2.216 23 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 23 F C 2.616 178.366 175.800 -0.083 0.000 1.085 23 F CA 0.393 58.337 58.000 -0.093 0.000 1.326 23 F CB -0.903 38.087 39.000 -0.017 0.000 1.027 23 F HN 0.329 nan 8.300 nan 0.000 0.497 24 S N -0.291 115.476 115.700 0.111 0.000 2.368 24 S HA -0.165 4.305 4.470 0.000 0.000 0.225 24 S C 1.738 176.340 174.600 0.004 0.000 1.030 24 S CA 1.346 59.583 58.200 0.061 0.000 0.999 24 S CB -0.291 62.935 63.200 0.044 0.000 0.844 24 S HN 0.365 nan 8.310 nan 0.000 0.459 25 D N 1.214 121.591 120.400 -0.037 0.000 2.097 25 D HA -0.081 4.559 4.640 0.000 0.000 0.197 25 D C 2.194 178.417 176.300 -0.128 0.000 0.984 25 D CA 1.531 55.487 54.000 -0.073 0.000 0.826 25 D CB -0.413 40.337 40.800 -0.084 0.000 0.973 25 D HN 0.455 nan 8.370 nan 0.000 0.460 26 V N -2.153 117.626 119.914 -0.226 0.000 2.970 26 V HA 0.224 4.344 4.120 0.000 0.000 0.260 26 V C 1.591 177.475 176.094 -0.350 0.000 1.100 26 V CA 1.248 63.301 62.300 -0.412 0.000 1.122 26 V CB -0.435 30.873 31.823 -0.859 0.000 0.721 26 V HN 0.285 nan 8.190 nan 0.000 0.483 27 G N -1.573 107.136 108.800 -0.152 0.000 2.134 27 G HA2 -0.209 3.751 3.960 0.000 0.000 0.209 27 G HA3 -0.209 3.751 3.960 0.000 0.000 0.209 27 G C -0.071 174.987 174.900 0.264 0.000 0.993 27 G CA 0.136 45.257 45.100 0.035 0.000 0.669 27 G HN 0.510 nan 8.290 nan 0.000 0.519 28 W N 1.640 123.019 121.300 0.132 0.000 3.316 28 W HA 0.235 4.895 4.660 0.000 0.000 0.327 28 W C 1.608 178.032 176.519 -0.159 0.000 1.232 28 W CA 0.001 57.397 57.345 0.084 0.000 1.805 28 W CB -0.702 28.708 29.460 -0.083 0.000 1.090 28 W HN 0.562 nan 8.180 nan 0.000 0.654 29 N N 1.360 120.167 118.700 0.178 0.000 2.520 29 N HA -0.183 4.557 4.740 0.000 0.000 0.185 29 N C 0.739 176.302 175.510 0.089 0.000 1.068 29 N CA 1.641 54.746 53.050 0.093 0.000 0.911 29 N CB -0.726 37.831 38.487 0.116 0.000 0.961 29 N HN 0.229 nan 8.380 nan 0.000 0.446 30 D N -0.251 120.256 120.400 0.178 0.000 2.224 30 D HA -0.130 4.510 4.640 0.000 0.000 0.205 30 D C 1.742 178.189 176.300 0.245 0.000 0.965 30 D CA 0.644 54.760 54.000 0.193 0.000 0.852 30 D CB -0.676 40.252 40.800 0.214 0.000 0.947 30 D HN 0.635 nan 8.370 nan 0.000 0.494 31 W N 0.597 121.925 121.300 0.047 0.000 2.940 31 W HA 0.395 5.055 4.660 -0.000 0.000 0.297 31 W C -0.246 176.297 176.519 0.040 0.000 1.149 31 W CA -0.552 56.812 57.345 0.031 0.000 1.564 31 W CB -0.100 29.352 29.460 -0.013 0.000 1.010 31 W HN -0.202 nan 8.180 nan 0.000 0.578 32 I N 2.394 122.619 120.570 -0.575 0.000 2.315 32 I HA 0.074 4.244 4.170 0.000 0.000 0.291 32 I C 1.134 177.138 176.117 -0.189 0.000 1.006 32 I CA -0.504 60.441 61.300 -0.590 0.000 1.265 32 I CB 2.130 39.512 38.000 -1.029 0.000 1.387 32 I HN -0.347 nan 8.210 nan 0.000 0.475 33 V N 5.633 125.502 119.914 -0.075 0.000 2.446 33 V HA 0.154 4.274 4.120 0.000 0.000 0.244 33 V C 0.839 176.945 176.094 0.020 0.000 1.039 33 V CA 1.057 63.354 62.300 -0.005 0.000 1.045 33 V CB -0.117 31.712 31.823 0.010 0.000 0.681 33 V HN 0.838 nan 8.190 nan 0.000 0.459 34 A N 0.191 123.024 122.820 0.021 0.000 2.547 34 A HA 0.765 5.085 4.320 0.000 0.000 0.297 34 A C -3.026 174.601 177.584 0.071 0.000 1.056 34 A CA -1.288 50.784 52.037 0.059 0.000 0.688 34 A CB 1.610 20.637 19.000 0.045 0.000 1.282 34 A HN 0.079 nan 8.150 nan 0.000 0.400 35 P HA 0.367 nan 4.420 nan 0.000 0.282 35 P C -2.164 175.255 177.300 0.197 0.000 1.287 35 P CA -1.185 61.993 63.100 0.131 0.000 0.792 35 P CB 0.822 32.575 31.700 0.089 0.000 1.163 36 P HA 0.083 nan 4.420 nan 0.000 0.229 36 P C 0.712 177.905 177.300 -0.178 0.000 1.160 36 P CA 1.033 64.181 63.100 0.080 0.000 0.777 36 P CB 0.108 31.841 31.700 0.055 0.000 0.814 37 G N -0.805 107.747 108.800 -0.413 0.000 2.321 37 G HA2 0.460 4.420 3.960 0.000 0.000 0.296 37 G HA3 0.460 4.420 3.960 0.000 0.000 0.296 37 G C -2.263 172.258 174.900 -0.631 0.000 1.287 37 G CA -0.611 43.840 45.100 -1.081 0.000 0.846 37 G HN 0.168 nan 8.290 nan 0.000 0.508 38 Y N -1.970 117.568 120.300 -1.270 0.000 2.662 38 Y HA 0.710 5.260 4.550 0.000 0.000 0.334 38 Y C -1.236 174.193 175.900 -0.785 0.000 1.185 38 Y CA -1.571 56.108 58.100 -0.701 0.000 1.074 38 Y CB 0.404 38.666 38.460 -0.329 0.000 1.330 38 Y HN 0.690 nan 8.280 nan 0.000 0.458 39 H N 1.786 120.679 119.070 -0.295 0.000 2.934 39 H HA 0.612 5.168 4.556 0.000 0.000 0.273 39 H C 0.450 175.396 175.328 -0.636 0.000 1.121 39 H CA 0.487 56.201 56.048 -0.558 0.000 1.451 39 H CB 1.625 31.071 29.762 -0.527 0.000 1.469 39 H HN 0.871 nan 8.280 nan 0.000 0.476 40 A N 4.128 126.542 122.820 -0.675 0.000 1.956 40 A HA 0.189 4.509 4.320 0.000 0.000 0.212 40 A C 0.045 177.656 177.584 0.046 0.000 1.188 40 A CA 0.016 51.904 52.037 -0.248 0.000 0.675 40 A CB -0.048 18.749 19.000 -0.339 0.000 0.845 40 A HN 0.650 nan 8.150 nan 0.000 0.455 41 F N -3.397 116.612 119.950 0.099 0.000 2.183 41 F HA -0.060 4.467 4.527 -0.000 0.000 0.318 41 F C -0.147 175.794 175.800 0.234 0.000 0.210 41 F CA 0.900 58.975 58.000 0.124 0.000 0.912 41 F CB -1.296 37.745 39.000 0.068 0.000 4.135 41 F HN 0.793 nan 8.300 nan 0.000 0.137 42 Y N -2.590 117.911 120.300 0.336 0.000 2.677 42 Y HA 0.698 5.248 4.550 -0.000 0.000 0.334 42 Y C -1.235 174.825 175.900 0.266 0.000 1.196 42 Y CA -2.035 56.205 58.100 0.234 0.000 1.059 42 Y CB 0.988 39.541 38.460 0.155 0.000 1.315 42 Y HN 0.795 nan 8.280 nan 0.000 0.455 43 c N 2.245 121.089 118.600 0.407 0.000 2.355 43 c HA 0.802 5.372 4.570 0.000 0.000 0.332 43 c C -0.660 173.701 174.090 0.452 0.000 1.255 43 c CA -0.068 56.448 56.329 0.311 0.000 1.792 43 c CB -0.052 42.580 42.510 0.203 0.000 2.300 43 c HN 0.979 nan 8.230 nan 0.000 0.515 44 H N -0.409 118.836 119.070 0.292 0.000 3.094 44 H HA 0.649 5.205 4.556 -0.000 0.000 0.346 44 H C -0.331 175.129 175.328 0.221 0.000 1.238 44 H CA 1.108 57.281 56.048 0.209 0.000 1.209 44 H CB 1.713 31.535 29.762 0.101 0.000 1.911 44 H HN 1.210 nan 8.280 nan 0.000 0.540 45 G N 2.207 110.879 108.800 -0.215 0.000 2.317 45 G HA2 0.081 4.041 3.960 0.000 0.000 0.445 45 G HA3 0.081 4.041 3.960 0.000 0.000 0.445 45 G C -1.332 173.522 174.900 -0.077 0.000 1.486 45 G CA -0.686 44.404 45.100 -0.016 0.000 0.991 45 G HN 0.713 nan 8.290 nan 0.000 0.660 46 E N -1.008 119.181 120.200 -0.018 0.000 2.383 46 E HA 0.409 4.759 4.350 0.000 0.000 0.264 46 E C -0.211 176.388 176.600 -0.002 0.000 1.050 46 E CA -0.390 56.002 56.400 -0.013 0.000 0.896 46 E CB 0.619 30.327 29.700 0.013 0.000 0.982 46 E HN 0.506 nan 8.360 nan 0.000 0.424 47 c N 6.945 125.544 118.600 -0.000 0.000 2.717 47 c HA 0.402 4.972 4.570 0.000 0.000 0.306 47 c C -2.128 171.976 174.090 0.023 0.000 1.225 47 c CA -1.308 55.023 56.329 0.004 0.000 1.658 47 c CB -0.744 41.768 42.510 0.003 0.000 1.714 47 c HN 0.562 nan 8.230 nan 0.000 0.463 48 P HA 0.272 nan 4.420 nan 0.000 0.280 48 P C -0.569 176.782 177.300 0.085 0.000 1.272 48 P CA -0.465 62.674 63.100 0.065 0.000 0.819 48 P CB 0.965 32.699 31.700 0.057 0.000 1.122 49 F N 2.582 122.524 119.950 -0.013 0.000 2.443 49 F HA 0.351 4.878 4.527 0.000 0.000 0.353 49 F C -1.662 174.131 175.800 -0.012 0.000 1.101 49 F CA -1.348 56.642 58.000 -0.016 0.000 1.226 49 F CB 0.051 39.043 39.000 -0.015 0.000 1.140 49 F HN 0.219 nan 8.300 nan 0.000 0.557 50 P HA 0.352 nan 4.420 nan 0.000 0.283 50 P C -1.511 175.542 177.300 -0.413 0.000 1.278 50 P CA -0.633 61.797 63.100 -1.118 0.000 0.834 50 P CB 1.650 32.617 31.700 -1.221 0.000 1.150 51 L N 0.914 121.967 121.223 -0.283 0.000 2.260 51 L HA 0.459 4.799 4.340 0.000 0.000 0.289 51 L C 0.919 177.666 176.870 -0.205 0.000 1.057 51 L CA -0.748 53.982 54.840 -0.184 0.000 0.811 51 L CB 0.910 42.906 42.059 -0.104 0.000 1.184 51 L HN 0.501 nan 8.230 nan 0.000 0.429 52 A N 2.321 124.992 122.820 -0.248 0.000 2.346 52 A HA 0.025 4.345 4.320 0.000 0.000 0.252 52 A C 1.208 178.645 177.584 -0.245 0.000 1.089 52 A CA -0.217 51.679 52.037 -0.235 0.000 0.797 52 A CB 0.310 19.175 19.000 -0.225 0.000 1.047 52 A HN 0.868 nan 8.150 nan 0.000 0.494 53 D N -0.017 120.310 120.400 -0.121 0.000 2.116 53 D HA -0.268 4.372 4.640 0.000 0.000 0.193 53 D C 1.458 177.719 176.300 -0.065 0.000 0.998 53 D CA 2.234 56.196 54.000 -0.063 0.000 0.836 53 D CB -0.230 40.572 40.800 0.004 0.000 0.951 53 D HN 0.880 nan 8.370 nan 0.000 0.449 54 H N -0.568 118.485 119.070 -0.029 0.000 2.560 54 H HA 0.052 4.608 4.556 -0.000 0.000 0.283 54 H C 1.902 177.217 175.328 -0.023 0.000 1.028 54 H CA 0.475 56.507 56.048 -0.027 0.000 1.221 54 H CB -0.581 29.161 29.762 -0.033 0.000 1.363 54 H HN 0.187 nan 8.280 nan 0.000 0.594 55 L N -0.020 120.985 121.223 -0.363 0.000 2.591 55 L HA 0.060 4.400 4.340 0.000 0.000 0.228 55 L C 0.117 176.934 176.870 -0.088 0.000 1.133 55 L CA -0.146 54.565 54.840 -0.215 0.000 0.880 55 L CB -0.424 41.475 42.059 -0.266 0.000 1.033 55 L HN 0.287 nan 8.230 nan 0.000 0.450 56 N N 0.690 119.353 118.700 -0.061 0.000 2.700 56 N HA -0.211 4.529 4.740 0.000 0.000 0.265 56 N C 0.222 175.724 175.510 -0.014 0.000 0.975 56 N CA 0.641 53.678 53.050 -0.022 0.000 0.800 56 N CB -0.571 37.916 38.487 0.002 0.000 0.908 56 N HN 0.269 nan 8.380 nan 0.000 0.551 57 S N -0.989 114.696 115.700 -0.024 0.000 2.681 57 S HA 0.667 5.137 4.470 0.000 0.000 0.270 57 S C 0.666 175.274 174.600 0.014 0.000 1.209 57 S CA -0.058 58.140 58.200 -0.004 0.000 0.988 57 S CB 0.650 63.842 63.200 -0.013 0.000 1.006 57 S HN 0.418 nan 8.310 nan 0.000 0.558 58 T N 0.832 115.407 114.554 0.035 0.000 2.948 58 T HA 0.430 4.780 4.350 0.000 0.000 0.285 58 T C 1.022 175.754 174.700 0.054 0.000 1.019 58 T CA -0.880 61.250 62.100 0.049 0.000 1.013 58 T CB 0.550 69.462 68.868 0.072 0.000 1.117 58 T HN 0.534 nan 8.240 nan 0.000 0.533 59 N N 0.167 118.900 118.700 0.056 0.000 2.104 59 N HA -0.178 4.562 4.740 0.000 0.000 0.190 59 N C 1.678 177.214 175.510 0.043 0.000 1.024 59 N CA 1.223 54.299 53.050 0.043 0.000 0.853 59 N CB -0.685 37.827 38.487 0.042 0.000 1.008 59 N HN 0.719 nan 8.380 nan 0.000 0.424 60 H N 0.828 119.906 119.070 0.013 0.000 2.353 60 H HA 0.001 4.557 4.556 0.000 0.000 0.300 60 H C 1.667 177.005 175.328 0.017 0.000 1.090 60 H CA 1.684 57.741 56.048 0.014 0.000 1.327 60 H CB 0.085 29.854 29.762 0.012 0.000 1.383 60 H HN 0.185 nan 8.280 nan 0.000 0.508 61 A N 0.918 123.821 122.820 0.139 0.000 1.969 61 A HA -0.067 4.253 4.320 0.000 0.000 0.218 61 A C 2.784 180.380 177.584 0.019 0.000 1.169 61 A CA 1.120 53.213 52.037 0.094 0.000 0.635 61 A CB -0.671 18.383 19.000 0.091 0.000 0.810 61 A HN 0.436 nan 8.150 nan 0.000 0.445 62 I N -0.632 119.945 120.570 0.013 0.000 2.252 62 I HA -0.198 3.972 4.170 0.000 0.000 0.245 62 I C 2.318 178.438 176.117 0.005 0.000 1.102 62 I CA 1.041 62.357 61.300 0.026 0.000 1.385 62 I CB -0.152 37.866 38.000 0.029 0.000 1.064 62 I HN 0.156 nan 8.210 nan 0.000 0.414 63 V N 0.273 120.148 119.914 -0.065 0.000 2.427 63 V HA -0.309 3.811 4.120 0.000 0.000 0.248 63 V C 2.394 178.413 176.094 -0.126 0.000 1.051 63 V CA 1.894 64.132 62.300 -0.104 0.000 1.048 63 V CB -0.630 31.095 31.823 -0.163 0.000 0.666 63 V HN 0.507 nan 8.190 nan 0.000 0.456 64 Q N -0.376 119.319 119.800 -0.176 0.000 2.119 64 Q HA -0.191 4.149 4.340 0.000 0.000 0.201 64 Q C 2.215 178.193 176.000 -0.036 0.000 0.972 64 Q CA 2.018 57.752 55.803 -0.116 0.000 0.847 64 Q CB -0.096 28.594 28.738 -0.080 0.000 0.903 64 Q HN 0.655 nan 8.270 nan 0.000 0.433 65 T N 1.131 115.684 114.554 -0.001 0.000 2.788 65 T HA -0.106 4.244 4.350 0.000 0.000 0.268 65 T C 1.749 176.463 174.700 0.022 0.000 1.044 65 T CA 0.961 63.089 62.100 0.046 0.000 1.139 65 T CB -0.101 68.833 68.868 0.111 0.000 0.867 65 T HN 0.230 nan 8.240 nan 0.000 0.454 66 L N 0.532 121.748 121.223 -0.011 0.000 2.056 66 L HA -0.062 4.278 4.340 0.000 0.000 0.207 66 L C 2.649 179.454 176.870 -0.109 0.000 1.078 66 L CA 0.809 55.583 54.840 -0.112 0.000 0.749 66 L CB -0.520 41.478 42.059 -0.102 0.000 0.901 66 L HN 0.127 nan 8.230 nan 0.000 0.433 67 V N 0.366 120.234 119.914 -0.076 0.000 2.295 67 V HA -0.328 3.792 4.120 0.000 0.000 0.246 67 V C 2.356 178.419 176.094 -0.051 0.000 1.049 67 V CA 2.154 64.416 62.300 -0.064 0.000 1.024 67 V CB -0.823 30.966 31.823 -0.056 0.000 0.648 67 V HN 0.623 nan 8.190 nan 0.000 0.447 68 N N -0.042 118.636 118.700 -0.036 0.000 2.205 68 N HA -0.202 4.538 4.740 0.000 0.000 0.186 68 N C 2.046 177.536 175.510 -0.032 0.000 1.015 68 N CA 1.762 54.799 53.050 -0.022 0.000 0.862 68 N CB -0.045 38.441 38.487 -0.003 0.000 0.986 68 N HN 0.444 nan 8.380 nan 0.000 0.429 69 S N -0.429 115.236 115.700 -0.058 0.000 2.399 69 S HA -0.025 4.445 4.470 0.000 0.000 0.231 69 S C 1.881 176.431 174.600 -0.083 0.000 1.022 69 S CA 0.966 59.115 58.200 -0.084 0.000 0.983 69 S CB 0.005 63.095 63.200 -0.184 0.000 0.803 69 S HN 0.243 nan 8.310 nan 0.000 0.480 70 V N 1.107 120.973 119.914 -0.081 0.000 2.575 70 V HA 0.206 4.326 4.120 0.000 0.000 0.242 70 V C 0.719 176.787 176.094 -0.043 0.000 1.045 70 V CA 0.844 63.104 62.300 -0.067 0.000 1.065 70 V CB -0.389 31.391 31.823 -0.071 0.000 0.717 70 V HN 0.501 nan 8.190 nan 0.000 0.467 71 N N -0.436 118.242 118.700 -0.036 0.000 2.623 71 N HA 0.178 4.918 4.740 0.000 0.000 0.256 71 N C 0.532 176.033 175.510 -0.016 0.000 1.045 71 N CA 0.046 53.082 53.050 -0.023 0.000 0.863 71 N CB 1.582 40.056 38.487 -0.021 0.000 1.182 71 N HN -0.032 nan 8.380 nan 0.000 0.523 72 S N 2.294 117.987 115.700 -0.012 0.000 2.493 72 S HA -0.178 4.292 4.470 0.000 0.000 0.243 72 S C 1.592 176.192 174.600 -0.000 0.000 0.991 72 S CA 0.970 59.167 58.200 -0.005 0.000 0.957 72 S CB -0.129 63.070 63.200 -0.002 0.000 0.756 72 S HN 0.788 nan 8.310 nan 0.000 0.521 73 K N 0.809 121.208 120.400 -0.002 0.000 2.288 73 K HA -0.022 4.298 4.320 0.000 0.000 0.201 73 K C 0.273 176.876 176.600 0.005 0.000 1.048 73 K CA 0.756 57.044 56.287 0.002 0.000 0.956 73 K CB -0.032 32.469 32.500 0.001 0.000 0.746 73 K HN 0.201 nan 8.250 nan 0.000 0.461 74 I N 4.507 125.078 120.570 0.002 0.000 2.325 74 I HA 0.217 4.387 4.170 0.000 0.000 0.291 74 I C -2.141 173.982 176.117 0.010 0.000 1.019 74 I CA -3.173 58.131 61.300 0.007 0.000 1.302 74 I CB 0.715 38.715 38.000 0.000 0.000 1.401 74 I HN 0.097 nan 8.210 nan 0.000 0.485 75 P HA 0.103 nan 4.420 nan 0.000 0.270 75 P C -0.293 177.021 177.300 0.023 0.000 1.223 75 P CA -0.372 62.740 63.100 0.020 0.000 0.785 75 P CB 1.091 32.805 31.700 0.023 0.000 0.923 76 K N 0.625 121.037 120.400 0.021 0.000 2.149 76 K HA 0.407 4.727 4.320 0.000 0.000 0.245 76 K C 0.707 177.325 176.600 0.029 0.000 1.024 76 K CA -0.507 55.795 56.287 0.024 0.000 0.899 76 K CB 0.236 32.748 32.500 0.019 0.000 1.038 76 K HN 0.528 nan 8.250 nan 0.000 0.496 77 A N 0.647 123.488 122.820 0.034 0.000 2.386 77 A HA 0.090 4.410 4.320 0.000 0.000 0.246 77 A C -0.251 177.348 177.584 0.024 0.000 1.089 77 A CA -0.365 51.697 52.037 0.042 0.000 0.790 77 A CB 0.360 19.387 19.000 0.045 0.000 1.042 77 A HN 0.767 nan 8.150 nan 0.000 0.497 78 C N 0.238 119.554 119.300 0.027 0.000 2.391 78 C HA 0.545 5.005 4.460 0.000 0.000 0.339 78 C C 0.509 175.508 174.990 0.015 0.000 1.205 78 C CA -0.716 58.309 59.018 0.012 0.000 1.937 78 C CB 0.233 27.985 27.740 0.020 0.000 2.341 78 C HN 0.910 nan 8.230 nan 0.000 0.516 79 c N 6.800 125.400 118.600 0.000 0.000 2.442 79 c HA 0.659 5.229 4.570 0.000 0.000 0.362 79 c C 0.141 174.269 174.090 0.064 0.000 1.242 79 c CA 0.067 56.410 56.329 0.024 0.000 1.741 79 c CB -2.048 40.466 42.510 0.007 0.000 2.378 79 c HN 0.815 nan 8.230 nan 0.000 0.549 80 V N 4.127 124.084 119.914 0.071 0.000 3.181 80 V HA 0.749 4.869 4.120 0.000 0.000 0.308 80 V C -2.963 173.185 176.094 0.089 0.000 1.214 80 V CA -2.528 59.826 62.300 0.091 0.000 1.053 80 V CB 1.546 33.413 31.823 0.074 0.000 1.069 80 V HN 0.551 nan 8.190 nan 0.000 0.441 81 P HA 0.308 nan 4.420 nan 0.000 0.271 81 P C 0.461 177.805 177.300 0.072 0.000 1.216 81 P CA 0.384 63.541 63.100 0.096 0.000 0.771 81 P CB 0.784 32.556 31.700 0.120 0.000 0.864 82 T N -1.172 113.418 114.554 0.059 0.000 3.003 82 T HA 0.213 4.563 4.350 0.000 0.000 0.261 82 T C 0.113 174.840 174.700 0.046 0.000 1.003 82 T CA -0.160 61.968 62.100 0.047 0.000 0.917 82 T CB 0.116 69.005 68.868 0.036 0.000 1.084 82 T HN 0.454 nan 8.240 nan 0.000 0.522 83 E N 0.671 120.902 120.200 0.052 0.000 2.307 83 E HA 0.574 4.925 4.350 0.000 0.000 0.280 83 E C -1.857 174.785 176.600 0.069 0.000 0.900 83 E CA -0.765 55.666 56.400 0.051 0.000 0.790 83 E CB 1.483 31.206 29.700 0.038 0.000 1.261 83 E HN 0.261 nan 8.360 nan 0.000 0.405 84 L N 2.435 123.705 121.223 0.078 0.000 2.354 84 L HA 0.642 4.982 4.340 0.000 0.000 0.264 84 L C -0.228 176.701 176.870 0.097 0.000 1.008 84 L CA -0.740 54.162 54.840 0.104 0.000 0.819 84 L CB 2.192 44.319 42.059 0.114 0.000 1.339 84 L HN 0.657 nan 8.230 nan 0.000 0.420 85 S N 0.329 116.101 115.700 0.119 0.000 2.677 85 S HA 0.941 5.411 4.470 0.000 0.000 0.304 85 S C -0.599 174.067 174.600 0.109 0.000 1.108 85 S CA -0.663 57.600 58.200 0.105 0.000 0.944 85 S CB 1.996 65.261 63.200 0.108 0.000 1.127 85 S HN 0.753 nan 8.310 nan 0.000 0.511 86 A N 0.624 123.497 122.820 0.088 0.000 2.281 86 A HA 0.890 5.210 4.320 0.000 0.000 0.329 86 A C -0.168 177.451 177.584 0.058 0.000 1.122 86 A CA -1.094 50.990 52.037 0.078 0.000 0.850 86 A CB 0.275 19.319 19.000 0.073 0.000 1.207 86 A HN 1.388 nan 8.150 nan 0.000 0.495 87 I N -2.126 118.459 120.570 0.026 0.000 2.865 87 I HA 0.650 4.820 4.170 0.000 0.000 0.302 87 I C -0.452 175.681 176.117 0.027 0.000 1.140 87 I CA -0.606 60.687 61.300 -0.012 0.000 1.021 87 I CB 2.332 40.238 38.000 -0.157 0.000 1.233 87 I HN 0.339 nan 8.210 nan 0.000 0.427 88 S N 5.620 121.342 115.700 0.036 0.000 2.537 88 S HA 0.672 5.142 4.470 0.000 0.000 0.275 88 S C -0.273 174.361 174.600 0.056 0.000 1.272 88 S CA -0.620 57.625 58.200 0.076 0.000 1.050 88 S CB 0.887 64.125 63.200 0.062 0.000 0.961 88 S HN 0.511 nan 8.310 nan 0.000 0.496 89 M N 2.649 122.323 119.600 0.124 0.000 2.518 89 M HA 0.495 4.975 4.480 0.000 0.000 0.300 89 M C -1.613 174.789 176.300 0.171 0.000 1.175 89 M CA -0.794 54.550 55.300 0.072 0.000 0.890 89 M CB 2.017 34.541 32.600 -0.126 0.000 1.710 89 M HN 0.426 nan 8.290 nan 0.000 0.453 90 L N 3.787 125.071 121.223 0.103 0.000 2.343 90 L HA 0.635 4.975 4.340 0.000 0.000 0.278 90 L C -1.394 175.530 176.870 0.091 0.000 0.996 90 L CA -0.199 54.682 54.840 0.068 0.000 0.831 90 L CB 1.076 43.147 42.059 0.019 0.000 1.232 90 L HN 0.625 nan 8.230 nan 0.000 0.413 91 Y N 2.864 123.159 120.300 -0.008 0.000 2.715 91 Y HA 0.789 5.339 4.550 0.001 0.000 0.331 91 Y C -1.719 174.235 175.900 0.090 0.000 1.197 91 Y CA -1.737 56.363 58.100 -0.000 0.000 1.079 91 Y CB 1.105 39.566 38.460 0.001 0.000 1.298 91 Y HN 0.309 nan 8.280 nan 0.000 0.477 92 L N 3.024 124.425 121.223 0.297 0.000 2.296 92 L HA 0.375 4.715 4.340 0.000 0.000 0.286 92 L C -0.618 176.439 176.870 0.310 0.000 1.023 92 L CA -0.821 54.125 54.840 0.177 0.000 0.812 92 L CB 1.164 43.322 42.059 0.166 0.000 1.223 92 L HN 0.807 nan 8.230 nan 0.000 0.421 93 D N 0.764 121.252 120.400 0.148 0.000 2.414 93 D HA -0.053 4.587 4.640 0.000 0.000 0.259 93 D C 0.885 177.237 176.300 0.086 0.000 1.269 93 D CA -0.466 53.638 54.000 0.174 0.000 1.028 93 D CB 0.555 41.411 40.800 0.094 0.000 1.093 93 D HN 0.585 nan 8.370 nan 0.000 0.545 94 E N -0.910 119.310 120.200 0.032 0.000 2.209 94 E HA -0.220 4.130 4.350 0.000 0.000 0.196 94 E C 0.614 177.219 176.600 0.007 0.000 0.993 94 E CA 0.879 57.277 56.400 -0.002 0.000 0.819 94 E CB -0.247 29.436 29.700 -0.028 0.000 0.745 94 E HN 0.466 nan 8.360 nan 0.000 0.477 95 N N 0.576 119.283 118.700 0.011 0.000 2.362 95 N HA -0.032 4.708 4.740 0.000 0.000 0.204 95 N C -0.386 175.131 175.510 0.011 0.000 1.166 95 N CA 0.112 53.166 53.050 0.006 0.000 0.831 95 N CB 0.308 38.795 38.487 -0.001 0.000 1.008 95 N HN 0.087 nan 8.380 nan 0.000 0.472 96 E N 1.001 121.216 120.200 0.025 0.000 2.722 96 E HA -0.253 4.097 4.350 0.000 0.000 0.265 96 E C -0.428 176.180 176.600 0.013 0.000 1.081 96 E CA 0.776 57.194 56.400 0.030 0.000 0.781 96 E CB -1.029 28.686 29.700 0.025 0.000 1.372 96 E HN 0.396 nan 8.360 nan 0.000 0.423 97 K N -0.055 120.344 120.400 -0.000 0.000 2.156 97 K HA 0.434 4.754 4.320 0.000 0.000 0.271 97 K C -0.433 176.127 176.600 -0.067 0.000 0.995 97 K CA -0.649 55.621 56.287 -0.028 0.000 0.890 97 K CB 1.121 33.601 32.500 -0.033 0.000 1.073 97 K HN -0.023 nan 8.250 nan 0.000 0.454 98 V N 4.451 124.317 119.914 -0.080 0.000 2.488 98 V HA 0.179 4.299 4.120 0.000 0.000 0.277 98 V C -0.276 175.694 176.094 -0.207 0.000 1.046 98 V CA -0.458 61.765 62.300 -0.128 0.000 0.986 98 V CB 1.196 32.973 31.823 -0.077 0.000 0.989 98 V HN 0.500 nan 8.190 nan 0.000 0.475 99 V N 5.112 124.791 119.914 -0.393 0.000 2.709 99 V HA 0.519 4.639 4.120 0.000 0.000 0.308 99 V C -0.135 175.741 176.094 -0.365 0.000 1.062 99 V CA -0.994 61.036 62.300 -0.449 0.000 0.901 99 V CB 2.121 33.510 31.823 -0.724 0.000 1.003 99 V HN 0.768 nan 8.190 nan 0.000 0.425 100 K N 4.431 124.744 120.400 -0.145 0.000 2.274 100 K HA 0.587 4.907 4.320 0.000 0.000 0.262 100 K C -1.110 175.519 176.600 0.048 0.000 0.961 100 K CA -0.548 55.729 56.287 -0.016 0.000 0.833 100 K CB 1.671 34.167 32.500 -0.008 0.000 1.102 100 K HN 0.802 nan 8.250 nan 0.000 0.436 101 K N 3.426 123.927 120.400 0.168 0.000 2.501 101 K HA 0.237 4.557 4.320 0.000 0.000 0.252 101 K C -1.462 175.249 176.600 0.183 0.000 0.934 101 K CA -0.589 55.780 56.287 0.137 0.000 0.797 101 K CB 1.270 33.842 32.500 0.120 0.000 1.270 101 K HN 0.385 nan 8.250 nan 0.000 0.431 102 D N 3.688 124.140 120.400 0.086 0.000 2.441 102 D HA 0.128 4.768 4.640 0.000 0.000 0.221 102 D C -0.818 175.543 176.300 0.102 0.000 1.156 102 D CA 0.083 54.149 54.000 0.110 0.000 0.896 102 D CB -0.025 40.811 40.800 0.059 0.000 1.028 102 D HN 0.322 nan 8.370 nan 0.000 0.509 103 Y N 1.983 122.279 120.300 -0.008 0.000 2.569 103 Y HA -0.014 4.536 4.550 -0.000 0.000 0.332 103 Y C 1.455 177.349 175.900 -0.010 0.000 1.120 103 Y CA -0.207 57.882 58.100 -0.019 0.000 1.416 103 Y CB 0.576 39.001 38.460 -0.059 0.000 1.210 103 Y HN 0.096 nan 8.280 nan 0.000 0.528 104 Q N 2.315 122.181 119.800 0.110 0.000 2.317 104 Q HA 0.063 4.403 4.340 0.000 0.000 0.229 104 Q C 0.105 176.170 176.000 0.110 0.000 0.984 104 Q CA -0.330 55.526 55.803 0.087 0.000 0.911 104 Q CB 0.603 29.370 28.738 0.048 0.000 1.217 104 Q HN 0.712 nan 8.270 nan 0.000 0.501 105 D N 0.511 120.972 120.400 0.101 0.000 2.708 105 D HA -0.189 4.451 4.640 0.000 0.000 0.236 105 D C 0.533 176.922 176.300 0.149 0.000 1.146 105 D CA 0.595 54.665 54.000 0.115 0.000 0.662 105 D CB -0.323 40.537 40.800 0.100 0.000 1.059 105 D HN 0.443 nan 8.370 nan 0.000 0.428 106 M N -1.004 118.689 119.600 0.154 0.000 2.545 106 M HA 0.071 4.551 4.480 0.000 0.000 0.264 106 M C 0.822 177.310 176.300 0.314 0.000 1.155 106 M CA 0.656 56.072 55.300 0.193 0.000 1.162 106 M CB 0.627 33.245 32.600 0.030 0.000 1.330 106 M HN -0.149 nan 8.290 nan 0.000 0.479 107 V N 1.279 121.358 119.914 0.273 0.000 2.495 107 V HA 0.301 4.421 4.120 0.000 0.000 0.298 107 V C -0.050 176.218 176.094 0.291 0.000 1.031 107 V CA -0.965 61.543 62.300 0.346 0.000 0.871 107 V CB 2.426 34.464 31.823 0.357 0.000 0.988 107 V HN -0.115 nan 8.190 nan 0.000 0.432 108 V N 5.011 125.132 119.914 0.345 0.000 2.439 108 V HA 0.178 4.298 4.120 0.000 0.000 0.271 108 V C 1.025 177.190 176.094 0.119 0.000 1.040 108 V CA 0.170 62.606 62.300 0.227 0.000 1.002 108 V CB 0.884 32.851 31.823 0.241 0.000 1.000 108 V HN 0.944 nan 8.190 nan 0.000 0.477 109 E N 3.335 123.572 120.200 0.061 0.000 2.290 109 E HA 0.225 4.575 4.350 0.000 0.000 0.197 109 E C 0.878 177.451 176.600 -0.046 0.000 0.948 109 E CA 0.669 57.064 56.400 -0.008 0.000 0.895 109 E CB 1.090 30.805 29.700 0.025 0.000 0.865 109 E HN 0.765 nan 8.360 nan 0.000 0.486 110 G N 0.027 108.824 108.800 -0.005 0.000 2.706 110 G HA2 0.457 4.417 3.960 0.000 0.000 0.297 110 G HA3 0.457 4.417 3.960 0.000 0.000 0.297 110 G C -0.957 173.956 174.900 0.021 0.000 1.403 110 G CA -0.441 44.656 45.100 -0.005 0.000 0.954 110 G HN 0.044 nan 8.290 nan 0.000 0.500 111 c N 0.186 118.799 118.600 0.021 0.000 2.435 111 c HA 1.046 5.616 4.570 0.000 0.000 0.333 111 c C 0.860 174.974 174.090 0.039 0.000 1.202 111 c CA 0.135 56.489 56.329 0.042 0.000 1.830 111 c CB 1.113 43.651 42.510 0.046 0.000 2.326 111 c HN 1.151 nan 8.230 nan 0.000 0.507 112 G N 0.182 109.003 108.800 0.034 0.000 2.687 112 G HA2 0.611 4.571 3.960 0.000 0.000 0.291 112 G HA3 0.611 4.571 3.960 0.000 0.000 0.291 112 G C -1.695 173.213 174.900 0.012 0.000 1.420 112 G CA -0.294 44.813 45.100 0.011 0.000 0.796 112 G HN 0.774 nan 8.290 nan 0.000 0.485 113 c N 0.206 118.804 118.600 -0.003 0.000 2.273 113 c HA 0.884 5.454 4.570 0.000 0.000 0.328 113 c C 0.497 174.601 174.090 0.023 0.000 1.275 113 c CA -0.540 55.793 56.329 0.007 0.000 1.704 113 c CB 0.398 42.904 42.510 -0.007 0.000 2.326 113 c HN 0.716 nan 8.230 nan 0.000 0.517 114 R N 0.000 120.522 120.500 0.036 0.000 2.786 114 R HA 0.000 4.340 4.340 0.000 0.000 0.208 114 R CA 0.000 56.130 56.100 0.050 0.000 0.921 114 R CB 0.000 30.323 30.300 0.039 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535