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 3fka_1_D DATA FIRST_RESID 2 DATA SEQUENCE TTSEHIAALT ALVETYVXAX TRGDRPALER IFFGKASEVG HYEGELLWNS DATA SEQUENCE RDAFIAXCED AADAETDPFW AISSVSVQGD IAXLHVENDW AGXRFDDFLT DATA SEQUENCE VLLHEGSWRI VSKVYRIR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.704 174.700 0.006 0.000 1.109 2 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 2 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 3 T N -0.540 114.084 114.554 0.117 0.000 2.833 3 T HA -0.072 4.277 4.350 -0.001 0.000 0.269 3 T C 2.015 176.780 174.700 0.108 0.000 1.054 3 T CA 1.831 64.043 62.100 0.186 0.000 1.135 3 T CB -0.917 68.028 68.868 0.128 0.000 0.869 3 T HN 0.578 nan 8.240 nan 0.000 0.466 4 S N 1.819 117.546 115.700 0.045 0.000 2.368 4 S HA -0.111 4.358 4.470 -0.001 0.000 0.225 4 S C 2.098 176.704 174.600 0.011 0.000 1.030 4 S CA 1.427 59.640 58.200 0.020 0.000 0.999 4 S CB -0.356 62.848 63.200 0.008 0.000 0.844 4 S HN 0.684 nan 8.310 nan 0.000 0.459 5 E N 0.082 120.269 120.200 -0.022 0.000 2.106 5 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 5 E C 1.995 178.597 176.600 0.003 0.000 0.984 5 E CA 0.921 57.294 56.400 -0.045 0.000 0.806 5 E CB -0.146 29.486 29.700 -0.112 0.000 0.750 5 E HN 0.530 nan 8.360 nan 0.000 0.458 6 H N 0.365 119.501 119.070 0.110 0.000 2.357 6 H HA -0.052 4.504 4.556 -0.001 0.000 0.301 6 H C 2.248 177.521 175.328 -0.090 0.000 1.082 6 H CA 0.965 57.107 56.048 0.156 0.000 1.342 6 H CB -0.116 29.816 29.762 0.284 0.000 1.389 6 H HN 0.185 nan 8.280 nan 0.000 0.511 7 I N 0.539 121.134 120.570 0.041 0.000 2.286 7 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 7 I C 2.738 178.825 176.117 -0.051 0.000 1.115 7 I CA 0.904 62.167 61.300 -0.062 0.000 1.392 7 I CB -0.247 37.734 38.000 -0.032 0.000 1.065 7 I HN 0.147 nan 8.210 nan 0.000 0.418 8 A N 0.707 123.523 122.820 -0.006 0.000 1.902 8 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 8 A C 2.539 180.128 177.584 0.008 0.000 1.181 8 A CA 1.789 53.830 52.037 0.006 0.000 0.623 8 A CB -0.762 18.248 19.000 0.016 0.000 0.818 8 A HN 0.426 nan 8.150 nan 0.000 0.443 9 A N -0.384 122.452 122.820 0.026 0.000 1.933 9 A HA -0.006 4.314 4.320 -0.001 0.000 0.218 9 A C 2.147 179.698 177.584 -0.054 0.000 1.175 9 A CA 1.456 53.529 52.037 0.060 0.000 0.628 9 A CB -0.540 18.611 19.000 0.252 0.000 0.814 9 A HN 0.465 nan 8.150 nan 0.000 0.444 10 L N -0.877 120.208 121.223 -0.230 0.000 2.093 10 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 10 L C 2.747 179.532 176.870 -0.141 0.000 1.085 10 L CA 1.590 56.237 54.840 -0.320 0.000 0.755 10 L CB -0.689 41.069 42.059 -0.502 0.000 0.904 10 L HN 0.326 nan 8.230 nan 0.000 0.435 11 T N -0.132 114.383 114.554 -0.065 0.000 2.708 11 T HA -0.168 4.181 4.350 -0.001 0.000 0.266 11 T C 2.028 176.757 174.700 0.048 0.000 1.037 11 T CA 1.335 63.451 62.100 0.027 0.000 1.146 11 T CB -0.232 68.665 68.868 0.049 0.000 0.865 11 T HN 0.436 nan 8.240 nan 0.000 0.435 12 A N 1.229 124.065 122.820 0.026 0.000 1.902 12 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 12 A C 2.238 179.819 177.584 -0.004 0.000 1.181 12 A CA 1.261 53.315 52.037 0.029 0.000 0.623 12 A CB -0.836 18.185 19.000 0.035 0.000 0.818 12 A HN 0.399 nan 8.150 nan 0.000 0.443 13 L N -0.037 121.170 121.223 -0.026 0.000 2.012 13 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 13 L C 2.426 179.257 176.870 -0.065 0.000 1.073 13 L CA 1.975 56.786 54.840 -0.049 0.000 0.748 13 L CB -0.494 41.513 42.059 -0.087 0.000 0.891 13 L HN 0.172 nan 8.230 nan 0.000 0.431 14 V N -0.359 119.505 119.914 -0.084 0.000 2.343 14 V HA -0.308 3.811 4.120 -0.001 0.000 0.247 14 V C 2.553 178.455 176.094 -0.321 0.000 1.051 14 V CA 1.994 64.233 62.300 -0.102 0.000 1.036 14 V CB -0.685 31.124 31.823 -0.024 0.000 0.654 14 V HN 0.606 nan 8.190 nan 0.000 0.451 15 E N -0.005 119.992 120.200 -0.339 0.000 2.077 15 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 15 E C 2.217 178.657 176.600 -0.266 0.000 0.989 15 E CA 1.904 58.032 56.400 -0.453 0.000 0.800 15 E CB -0.153 29.514 29.700 -0.055 0.000 0.746 15 E HN 0.621 nan 8.360 nan 0.000 0.452 16 T N 0.158 114.646 114.554 -0.109 0.000 2.652 16 T HA -0.225 4.124 4.350 -0.001 0.000 0.267 16 T C 1.453 176.141 174.700 -0.019 0.000 1.039 16 T CA 1.543 63.618 62.100 -0.042 0.000 1.153 16 T CB -0.650 68.220 68.868 0.004 0.000 0.863 16 T HN 0.368 nan 8.240 nan 0.000 0.428 17 Y N 2.791 123.011 120.300 -0.133 0.000 2.053 17 Y HA -0.118 4.432 4.550 -0.000 0.000 0.277 17 Y C 1.204 177.034 175.900 -0.116 0.000 1.159 17 Y CA 0.601 58.658 58.100 -0.071 0.000 1.125 17 Y CB -0.946 37.458 38.460 -0.094 0.000 0.969 17 Y HN -0.039 nan 8.280 nan 0.000 0.492 23 R N 1.713 122.200 120.500 -0.022 0.000 2.275 23 R HA 0.336 4.675 4.340 -0.001 0.000 0.199 23 R C 1.538 177.818 176.300 -0.034 0.000 0.989 23 R CA 0.937 57.023 56.100 -0.024 0.000 1.016 23 R CB -0.518 29.767 30.300 -0.026 0.000 0.918 23 R HN 0.651 nan 8.270 nan 0.000 0.473 24 G N 2.516 111.285 108.800 -0.051 0.000 2.272 24 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.280 24 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.280 24 G C -0.477 174.378 174.900 -0.075 0.000 1.067 24 G CA 0.386 45.441 45.100 -0.076 0.000 0.902 24 G HN 0.301 nan 8.290 nan 0.000 0.500 25 D N -0.197 120.161 120.400 -0.071 0.000 2.453 25 D HA 0.242 4.881 4.640 -0.001 0.000 0.223 25 D C 1.565 177.834 176.300 -0.052 0.000 1.183 25 D CA -0.587 53.385 54.000 -0.047 0.000 0.933 25 D CB 0.297 41.078 40.800 -0.031 0.000 1.038 25 D HN 0.484 nan 8.370 nan 0.000 0.513 26 R N 4.014 124.481 120.500 -0.055 0.000 2.070 26 R HA -0.080 4.260 4.340 -0.001 0.000 0.233 26 R C -0.954 175.338 176.300 -0.014 0.000 1.137 26 R CA 1.203 57.271 56.100 -0.053 0.000 0.945 26 R CB -0.667 29.602 30.300 -0.052 0.000 0.845 26 R HN 0.285 nan 8.270 nan 0.000 0.430 27 P HA -0.118 nan 4.420 nan 0.000 0.215 27 P C 0.908 178.225 177.300 0.028 0.000 1.153 27 P CA 2.113 65.221 63.100 0.012 0.000 0.853 27 P CB -0.139 31.565 31.700 0.006 0.000 0.788 28 A N -0.661 122.175 122.820 0.026 0.000 1.908 28 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 28 A C 2.234 179.876 177.584 0.096 0.000 1.181 28 A CA 1.606 53.670 52.037 0.044 0.000 0.627 28 A CB -1.697 17.319 19.000 0.028 0.000 0.818 28 A HN 0.122 nan 8.150 nan 0.000 0.445 29 L N -0.902 120.388 121.223 0.112 0.000 2.093 29 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 29 L C 2.503 179.540 176.870 0.277 0.000 1.085 29 L CA 1.452 56.442 54.840 0.249 0.000 0.755 29 L CB -0.515 41.623 42.059 0.133 0.000 0.904 29 L HN 0.462 nan 8.230 nan 0.000 0.435 30 E N -0.184 120.099 120.200 0.140 0.000 2.204 30 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 30 E C 2.233 178.891 176.600 0.097 0.000 0.989 30 E CA 0.563 57.035 56.400 0.120 0.000 0.824 30 E CB 0.062 29.801 29.700 0.064 0.000 0.756 30 E HN 0.415 nan 8.360 nan 0.000 0.477 31 R N 0.511 121.056 120.500 0.075 0.000 2.153 31 R HA -0.003 4.337 4.340 -0.001 0.000 0.218 31 R C 2.341 178.641 176.300 0.000 0.000 1.072 31 R CA 0.944 57.060 56.100 0.028 0.000 0.990 31 R CB -0.099 30.215 30.300 0.022 0.000 0.889 31 R HN 0.325 nan 8.270 nan 0.000 0.452 32 I N -3.930 116.671 120.570 0.052 0.000 4.057 32 I HA 0.274 4.443 4.170 -0.001 0.000 0.334 32 I C -0.305 175.712 176.117 -0.168 0.000 1.308 32 I CA -0.034 61.237 61.300 -0.049 0.000 1.125 32 I CB 0.481 38.458 38.000 -0.038 0.000 1.034 32 I HN -0.238 nan 8.210 nan 0.000 0.401 33 F N 0.976 120.903 119.950 -0.038 0.000 2.495 33 F HA 0.530 5.056 4.527 -0.001 0.000 0.327 33 F C -0.010 175.774 175.800 -0.027 0.000 1.103 33 F CA -0.836 57.157 58.000 -0.013 0.000 0.949 33 F CB 1.366 40.405 39.000 0.066 0.000 1.142 33 F HN -0.240 nan 8.300 nan 0.000 0.457 34 F N 1.271 121.327 119.950 0.176 0.000 2.553 34 F HA 0.212 4.738 4.527 -0.001 0.000 0.356 34 F C 1.683 177.561 175.800 0.130 0.000 1.142 34 F CA 0.527 58.593 58.000 0.110 0.000 1.322 34 F CB 0.659 39.687 39.000 0.046 0.000 1.126 34 F HN 0.675 nan 8.300 nan 0.000 0.599 35 G N 2.036 111.025 108.800 0.315 0.000 2.462 35 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.220 35 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.220 35 G C 1.303 176.303 174.900 0.167 0.000 1.121 35 G CA 0.524 45.742 45.100 0.197 0.000 0.758 35 G HN 0.597 nan 8.290 nan 0.000 0.559 36 K N 0.300 120.804 120.400 0.173 0.000 2.404 36 K HA 0.412 4.732 4.320 -0.001 0.000 0.194 36 K C 1.180 177.853 176.600 0.122 0.000 1.023 36 K CA -0.043 56.307 56.287 0.104 0.000 1.094 36 K CB 0.589 33.104 32.500 0.025 0.000 0.841 36 K HN 0.279 nan 8.250 nan 0.000 0.523 37 A N 1.732 124.664 122.820 0.187 0.000 2.425 37 A HA 0.264 4.583 4.320 -0.001 0.000 0.242 37 A C 0.306 177.961 177.584 0.119 0.000 1.077 37 A CA -0.229 51.917 52.037 0.182 0.000 0.781 37 A CB 0.340 19.536 19.000 0.326 0.000 1.020 37 A HN 0.233 nan 8.150 nan 0.000 0.494 38 S N 0.276 116.009 115.700 0.055 0.000 2.568 38 S HA 0.638 5.107 4.470 -0.001 0.000 0.293 38 S C -0.791 173.692 174.600 -0.195 0.000 1.089 38 S CA -0.714 57.457 58.200 -0.048 0.000 0.945 38 S CB 1.717 64.896 63.200 -0.036 0.000 1.077 38 S HN 0.804 nan 8.310 nan 0.000 0.485 39 E N 1.498 121.539 120.200 -0.264 0.000 2.129 39 E HA 0.572 4.921 4.350 -0.001 0.000 0.268 39 E C -1.616 174.819 176.600 -0.275 0.000 0.900 39 E CA -0.777 55.464 56.400 -0.265 0.000 0.755 39 E CB 1.325 30.821 29.700 -0.339 0.000 1.117 39 E HN 0.564 nan 8.360 nan 0.000 0.410 40 V N 3.339 123.034 119.914 -0.365 0.000 2.588 40 V HA 0.869 4.989 4.120 -0.001 0.000 0.304 40 V C 0.290 175.992 176.094 -0.653 0.000 1.042 40 V CA -0.266 61.690 62.300 -0.574 0.000 0.877 40 V CB 1.622 32.840 31.823 -1.010 0.000 0.996 40 V HN 0.829 nan 8.190 nan 0.000 0.425 41 G N 2.209 110.562 108.800 -0.744 0.000 2.356 41 G HA2 0.481 4.440 3.960 -0.001 0.000 0.294 41 G HA3 0.481 4.440 3.960 -0.001 0.000 0.294 41 G C -1.856 172.677 174.900 -0.612 0.000 1.423 41 G CA -0.883 43.521 45.100 -1.160 0.000 0.806 41 G HN 0.710 nan 8.290 nan 0.000 0.527 42 H N -0.813 118.111 119.070 -0.243 0.000 2.580 42 H HA 0.563 5.118 4.556 -0.001 0.000 0.322 42 H C -1.314 174.170 175.328 0.260 0.000 1.082 42 H CA 0.157 56.224 56.048 0.032 0.000 1.383 42 H CB 1.611 31.377 29.762 0.006 0.000 1.450 42 H HN 0.507 nan 8.280 nan 0.000 0.505 43 Y N 0.876 121.343 120.300 0.279 0.000 2.330 43 Y HA 0.152 4.701 4.550 -0.002 0.000 0.324 43 Y C -0.478 175.537 175.900 0.192 0.000 1.093 43 Y CA -0.550 57.718 58.100 0.280 0.000 1.103 43 Y CB 1.151 39.826 38.460 0.359 0.000 1.183 43 Y HN 0.783 nan 8.280 nan 0.000 0.433 44 E N 2.666 122.827 120.200 -0.065 0.000 2.389 44 E HA -0.211 4.138 4.350 -0.001 0.000 0.243 44 E C 1.167 177.799 176.600 0.053 0.000 1.154 44 E CA 1.475 57.854 56.400 -0.036 0.000 0.723 44 E CB -1.866 27.843 29.700 0.015 0.000 1.261 44 E HN 1.992 nan 8.360 nan 0.000 0.390 45 G N -1.076 107.755 108.800 0.053 0.000 2.304 45 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.252 45 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.252 45 G C 0.096 175.057 174.900 0.103 0.000 1.014 45 G CA 0.621 45.744 45.100 0.039 0.000 0.619 45 G HN 0.675 nan 8.290 nan 0.000 0.525 46 E N 0.057 120.366 120.200 0.182 0.000 2.277 46 E HA 0.557 4.907 4.350 -0.001 0.000 0.274 46 E C -0.306 176.477 176.600 0.305 0.000 1.022 46 E CA -0.960 55.571 56.400 0.217 0.000 0.853 46 E CB 1.870 31.691 29.700 0.201 0.000 1.086 46 E HN 0.199 nan 8.360 nan 0.000 0.397 47 L N 3.704 125.097 121.223 0.284 0.000 2.278 47 L HA 0.215 4.554 4.340 -0.001 0.000 0.287 47 L C -1.427 175.545 176.870 0.171 0.000 1.072 47 L CA -0.136 54.821 54.840 0.194 0.000 0.819 47 L CB 0.113 42.276 42.059 0.173 0.000 1.176 47 L HN 0.366 nan 8.230 nan 0.000 0.435 48 L N 6.236 127.539 121.223 0.133 0.000 2.309 48 L HA 0.409 4.749 4.340 -0.001 0.000 0.282 48 L C -0.779 176.182 176.870 0.151 0.000 1.036 48 L CA 0.064 55.002 54.840 0.163 0.000 0.806 48 L CB 1.444 43.609 42.059 0.177 0.000 1.220 48 L HN 0.648 nan 8.230 nan 0.000 0.429 49 W N 4.993 126.304 121.300 0.018 0.000 2.516 49 W HA 0.357 5.016 4.660 -0.001 0.000 0.293 49 W C -1.035 175.490 176.519 0.011 0.000 1.006 49 W CA -0.675 56.670 57.345 0.001 0.000 1.483 49 W CB 1.283 30.737 29.460 -0.009 0.000 1.316 49 W HN 0.502 nan 8.180 nan 0.000 0.411 50 N N 2.520 121.298 118.700 0.129 0.000 2.456 50 N HA 0.192 4.931 4.740 -0.001 0.000 0.288 50 N C 0.366 175.942 175.510 0.110 0.000 1.059 50 N CA 0.078 53.198 53.050 0.117 0.000 0.946 50 N CB 1.858 40.380 38.487 0.058 0.000 1.150 50 N HN 0.255 nan 8.380 nan 0.000 0.479 51 S N 0.949 116.723 115.700 0.123 0.000 2.617 51 S HA 0.176 4.645 4.470 -0.001 0.000 0.259 51 S C 1.332 175.968 174.600 0.060 0.000 1.301 51 S CA -0.567 57.694 58.200 0.101 0.000 0.984 51 S CB 1.516 64.769 63.200 0.089 0.000 0.954 51 S HN 0.664 nan 8.310 nan 0.000 0.572 52 R N 0.336 120.865 120.500 0.048 0.000 2.081 52 R HA -0.166 4.174 4.340 -0.001 0.000 0.235 52 R C 1.746 178.069 176.300 0.038 0.000 1.131 52 R CA 2.074 58.188 56.100 0.025 0.000 0.960 52 R CB -0.831 29.498 30.300 0.049 0.000 0.856 52 R HN 0.880 nan 8.270 nan 0.000 0.436 53 D N -0.204 120.213 120.400 0.029 0.000 2.123 53 D HA -0.145 4.495 4.640 -0.001 0.000 0.196 53 D C 1.717 178.006 176.300 -0.019 0.000 0.992 53 D CA 1.786 55.786 54.000 0.001 0.000 0.833 53 D CB -0.062 40.745 40.800 0.013 0.000 0.954 53 D HN 0.389 nan 8.370 nan 0.000 0.455 54 A N -0.352 122.475 122.820 0.011 0.000 1.873 54 A HA -0.094 4.225 4.320 -0.001 0.000 0.215 54 A C 2.190 179.758 177.584 -0.025 0.000 1.186 54 A CA 1.431 53.470 52.037 0.004 0.000 0.616 54 A CB -1.240 17.782 19.000 0.038 0.000 0.823 54 A HN 0.441 nan 8.150 nan 0.000 0.442 55 F N 0.983 120.831 119.950 -0.170 0.000 2.069 55 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 55 F C 1.910 177.548 175.800 -0.269 0.000 1.113 55 F CA 1.883 59.721 58.000 -0.270 0.000 1.214 55 F CB -0.411 38.372 39.000 -0.362 0.000 0.978 55 F HN 0.193 nan 8.300 nan 0.000 0.474 56 I N 0.592 120.817 120.570 -0.575 0.000 2.179 56 I HA -0.202 3.967 4.170 -0.001 0.000 0.242 56 I C 2.057 177.959 176.117 -0.359 0.000 1.088 56 I CA 0.577 61.518 61.300 -0.598 0.000 1.357 56 I CB -1.273 36.542 38.000 -0.308 0.000 1.051 56 I HN 0.287 nan 8.210 nan 0.000 0.409 60 E N 1.937 122.080 120.200 -0.094 0.000 2.077 60 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 60 E C 0.976 177.562 176.600 -0.025 0.000 0.989 60 E CA 1.689 58.053 56.400 -0.060 0.000 0.800 60 E CB -0.067 29.590 29.700 -0.072 0.000 0.746 60 E HN 0.605 nan 8.360 nan 0.000 0.452 61 D N 0.305 120.700 120.400 -0.010 0.000 2.144 61 D HA -0.103 4.536 4.640 -0.001 0.000 0.199 61 D C 1.440 177.739 176.300 -0.002 0.000 0.984 61 D CA 1.229 55.230 54.000 0.001 0.000 0.834 61 D CB -0.076 40.733 40.800 0.015 0.000 0.955 61 D HN 0.155 nan 8.370 nan 0.000 0.465 62 A N 0.130 122.964 122.820 0.023 0.000 2.345 62 A HA 0.496 4.815 4.320 -0.001 0.000 0.225 62 A C 1.008 178.561 177.584 -0.053 0.000 1.243 62 A CA 0.162 52.169 52.037 -0.051 0.000 0.875 62 A CB -0.220 18.700 19.000 -0.134 0.000 0.929 62 A HN 0.146 nan 8.150 nan 0.000 0.502 63 A N 0.290 123.102 122.820 -0.013 0.000 2.561 63 A HA 0.377 4.696 4.320 -0.001 0.000 0.234 63 A C -0.173 177.391 177.584 -0.035 0.000 1.055 63 A CA 0.478 52.506 52.037 -0.016 0.000 0.756 63 A CB 0.040 19.028 19.000 -0.020 0.000 0.986 63 A HN 0.317 nan 8.150 nan 0.000 0.505 64 D N 0.832 121.215 120.400 -0.029 0.000 2.855 64 D HA 0.523 5.163 4.640 -0.001 0.000 0.241 64 D C 0.371 176.661 176.300 -0.018 0.000 1.277 64 D CA 0.240 54.221 54.000 -0.031 0.000 0.918 64 D CB 1.620 42.395 40.800 -0.042 0.000 1.462 64 D HN 0.429 nan 8.370 nan 0.000 0.559 65 A N 3.460 126.271 122.820 -0.015 0.000 2.208 65 A HA 0.036 4.355 4.320 -0.001 0.000 0.209 65 A C 1.327 178.908 177.584 -0.004 0.000 1.161 65 A CA 0.719 52.750 52.037 -0.009 0.000 0.782 65 A CB 0.147 19.141 19.000 -0.009 0.000 0.816 65 A HN 0.502 nan 8.150 nan 0.000 0.477 66 E N -0.906 119.292 120.200 -0.004 0.000 2.364 66 E HA 0.043 4.393 4.350 -0.001 0.000 0.203 66 E C 0.567 177.171 176.600 0.007 0.000 0.888 66 E CA 0.285 56.685 56.400 0.001 0.000 0.989 66 E CB -0.534 29.165 29.700 -0.002 0.000 0.985 66 E HN 0.316 nan 8.360 nan 0.000 0.499 67 T N 2.109 116.666 114.554 0.005 0.000 2.916 67 T HA 0.029 4.379 4.350 -0.001 0.000 0.303 67 T C -0.402 174.318 174.700 0.033 0.000 1.025 67 T CA -0.162 61.946 62.100 0.014 0.000 1.142 67 T CB 0.323 69.194 68.868 0.005 0.000 0.947 67 T HN -0.204 nan 8.240 nan 0.000 0.544 68 D N 6.701 127.130 120.400 0.048 0.000 2.317 68 D HA 0.332 4.971 4.640 -0.001 0.000 0.234 68 D C -1.826 174.541 176.300 0.111 0.000 1.112 68 D CA -1.277 52.770 54.000 0.077 0.000 0.840 68 D CB 1.399 42.243 40.800 0.073 0.000 1.078 68 D HN 0.478 nan 8.370 nan 0.000 0.486 69 P HA 0.152 nan 4.420 nan 0.000 0.272 69 P C -0.545 176.953 177.300 0.329 0.000 1.223 69 P CA -0.305 62.918 63.100 0.204 0.000 0.784 69 P CB 0.357 32.154 31.700 0.163 0.000 0.923 70 F N 3.442 123.560 119.950 0.281 0.000 2.411 70 F HA 0.699 5.226 4.527 -0.001 0.000 0.352 70 F C -0.114 175.889 175.800 0.339 0.000 1.123 70 F CA -0.877 57.252 58.000 0.214 0.000 1.044 70 F CB 0.699 39.770 39.000 0.118 0.000 1.135 70 F HN 0.599 nan 8.300 nan 0.000 0.461 71 W N 2.276 123.606 121.300 0.049 0.000 3.005 71 W HA 0.826 5.485 4.660 -0.001 0.000 0.343 71 W C -1.110 175.431 176.519 0.037 0.000 1.243 71 W CA -1.731 55.647 57.345 0.056 0.000 1.186 71 W CB 1.200 30.698 29.460 0.063 0.000 1.453 71 W HN 1.617 nan 8.180 nan 0.000 0.575 72 A N 1.523 124.444 122.820 0.170 0.000 2.589 72 A HA 0.700 5.019 4.320 -0.001 0.000 0.296 72 A C -1.806 175.859 177.584 0.134 0.000 1.062 72 A CA -0.934 51.079 52.037 -0.041 0.000 0.686 72 A CB 1.465 20.412 19.000 -0.090 0.000 1.282 72 A HN 0.589 nan 8.150 nan 0.000 0.404 73 I N 2.400 123.022 120.570 0.087 0.000 2.291 73 I HA 0.167 4.336 4.170 -0.001 0.000 0.292 73 I C 0.960 177.065 176.117 -0.020 0.000 1.064 73 I CA -0.119 61.236 61.300 0.092 0.000 1.269 73 I CB 1.516 39.588 38.000 0.120 0.000 1.418 73 I HN 0.705 nan 8.210 nan 0.000 0.485 74 S N 3.156 118.790 115.700 -0.109 0.000 2.458 74 S HA 0.031 4.501 4.470 -0.001 0.000 0.223 74 S C 0.531 175.122 174.600 -0.015 0.000 1.019 74 S CA 0.326 58.440 58.200 -0.143 0.000 0.937 74 S CB 0.120 63.046 63.200 -0.457 0.000 0.788 74 S HN 0.821 nan 8.310 nan 0.000 0.511 75 S N -0.423 115.294 115.700 0.028 0.000 2.543 75 S HA 0.639 5.108 4.470 -0.001 0.000 0.274 75 S C -1.416 173.194 174.600 0.017 0.000 1.149 75 S CA -0.741 57.486 58.200 0.046 0.000 0.866 75 S CB 1.803 65.052 63.200 0.082 0.000 1.111 75 S HN 0.112 nan 8.310 nan 0.000 0.457 76 V N 1.605 121.506 119.914 -0.021 0.000 2.668 76 V HA 0.834 4.953 4.120 -0.001 0.000 0.304 76 V C -1.230 174.822 176.094 -0.070 0.000 1.071 76 V CA -0.004 62.258 62.300 -0.063 0.000 0.894 76 V CB 1.949 33.721 31.823 -0.083 0.000 1.008 76 V HN 1.157 nan 8.190 nan 0.000 0.425 77 S N 4.766 120.411 115.700 -0.092 0.000 2.521 77 S HA 0.855 5.325 4.470 -0.001 0.000 0.295 77 S C -1.025 173.521 174.600 -0.090 0.000 1.098 77 S CA -0.582 57.572 58.200 -0.076 0.000 0.999 77 S CB 1.946 65.103 63.200 -0.071 0.000 1.034 77 S HN 0.756 nan 8.310 nan 0.000 0.483 78 V N 3.342 123.221 119.914 -0.058 0.000 2.638 78 V HA 0.565 4.684 4.120 -0.001 0.000 0.306 78 V C -1.112 174.991 176.094 0.014 0.000 1.052 78 V CA -0.692 61.589 62.300 -0.033 0.000 0.885 78 V CB 1.990 33.792 31.823 -0.034 0.000 0.999 78 V HN 0.751 nan 8.190 nan 0.000 0.424 79 Q N 2.679 122.504 119.800 0.041 0.000 2.414 79 Q HA 0.506 4.845 4.340 -0.001 0.000 0.256 79 Q C 0.638 176.673 176.000 0.058 0.000 0.974 79 Q CA 0.383 56.210 55.803 0.040 0.000 0.723 79 Q CB 1.820 30.570 28.738 0.021 0.000 1.281 79 Q HN 1.125 nan 8.270 nan 0.000 0.470 80 G N 4.234 113.069 108.800 0.058 0.000 2.629 80 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.313 80 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.313 80 G C 0.259 175.177 174.900 0.029 0.000 1.217 80 G CA 0.825 45.949 45.100 0.041 0.000 0.994 80 G HN 0.702 nan 8.290 nan 0.000 0.549 81 D N 1.194 121.584 120.400 -0.018 0.000 2.358 81 D HA 0.310 4.949 4.640 -0.001 0.000 0.224 81 D C 1.128 177.440 176.300 0.020 0.000 1.123 81 D CA 0.557 54.475 54.000 -0.137 0.000 0.833 81 D CB -0.517 40.165 40.800 -0.197 0.000 0.946 81 D HN 1.102 nan 8.370 nan 0.000 0.505 82 I N -3.648 117.036 120.570 0.191 0.000 2.740 82 I HA 0.890 5.059 4.170 -0.001 0.000 0.303 82 I C -0.853 175.407 176.117 0.239 0.000 1.044 82 I CA -1.376 60.070 61.300 0.243 0.000 1.064 82 I CB 2.348 40.406 38.000 0.097 0.000 1.249 82 I HN -0.075 nan 8.210 nan 0.000 0.433 86 H N 2.563 121.679 119.070 0.077 0.000 2.638 86 H HA 0.727 5.282 4.556 -0.001 0.000 0.317 86 H C -1.797 173.657 175.328 0.210 0.000 1.006 86 H CA -0.687 55.514 56.048 0.254 0.000 1.222 86 H CB 1.688 31.620 29.762 0.283 0.000 1.419 86 H HN 0.328 nan 8.280 nan 0.000 0.489 87 V N 5.620 125.731 119.914 0.329 0.000 2.495 87 V HA 0.169 4.289 4.120 -0.001 0.000 0.298 87 V C -0.252 175.978 176.094 0.226 0.000 1.031 87 V CA -0.813 61.613 62.300 0.210 0.000 0.871 87 V CB 1.793 33.779 31.823 0.271 0.000 0.988 87 V HN 0.826 nan 8.190 nan 0.000 0.432 88 E N 3.556 123.841 120.200 0.141 0.000 2.174 88 E HA 0.511 4.861 4.350 -0.001 0.000 0.282 88 E C -0.742 176.026 176.600 0.281 0.000 0.992 88 E CA -0.415 56.098 56.400 0.188 0.000 0.803 88 E CB 1.579 31.332 29.700 0.090 0.000 1.090 88 E HN 0.607 nan 8.360 nan 0.000 0.396 89 N N 1.961 120.849 118.700 0.314 0.000 2.405 89 N HA 0.183 4.923 4.740 -0.001 0.000 0.274 89 N C -2.036 173.693 175.510 0.366 0.000 1.170 89 N CA -0.604 52.637 53.050 0.319 0.000 0.848 89 N CB 1.581 40.205 38.487 0.229 0.000 1.629 89 N HN 0.163 nan 8.380 nan 0.000 0.481 90 D N 1.067 121.661 120.400 0.323 0.000 2.168 90 D HA 0.467 5.106 4.640 -0.001 0.000 0.246 90 D C -1.075 175.451 176.300 0.377 0.000 1.050 90 D CA 0.333 54.541 54.000 0.348 0.000 0.857 90 D CB 0.830 41.765 40.800 0.225 0.000 1.169 90 D HN 0.433 nan 8.370 nan 0.000 0.453 91 W N 1.341 122.777 121.300 0.226 0.000 3.624 91 W HA 0.426 5.086 4.660 0.001 0.000 0.312 91 W C -0.463 176.179 176.519 0.204 0.000 1.203 91 W CA -0.676 56.725 57.345 0.094 0.000 1.225 91 W CB 0.906 30.271 29.460 -0.158 0.000 1.321 91 W HN 0.582 nan 8.180 nan 0.000 0.506 92 A N 4.000 126.399 122.820 -0.701 0.000 2.748 92 A HA 0.253 4.572 4.320 -0.001 0.000 0.297 92 A C 1.240 178.719 177.584 -0.175 0.000 1.508 92 A CA 2.286 53.941 52.037 -0.637 0.000 0.799 92 A CB -1.954 16.379 19.000 -1.112 0.000 1.011 92 A HN 2.771 nan 8.150 nan 0.000 0.500 96 F N 1.526 121.570 119.950 0.157 0.000 2.579 96 F HA 0.491 5.017 4.527 -0.002 0.000 0.324 96 F C -0.002 175.897 175.800 0.164 0.000 1.058 96 F CA -0.590 57.508 58.000 0.164 0.000 0.944 96 F CB 1.919 41.015 39.000 0.159 0.000 1.245 96 F HN 0.248 nan 8.300 nan 0.000 0.477 97 D N 1.570 122.175 120.400 0.341 0.000 2.425 97 D HA 0.221 4.860 4.640 -0.001 0.000 0.240 97 D C -1.314 175.098 176.300 0.187 0.000 1.080 97 D CA -0.326 53.828 54.000 0.256 0.000 0.836 97 D CB 1.748 42.581 40.800 0.055 0.000 1.125 97 D HN 0.389 nan 8.370 nan 0.000 0.525 98 D N 1.673 122.244 120.400 0.284 0.000 2.256 98 D HA 0.267 4.906 4.640 -0.001 0.000 0.240 98 D C -0.367 176.133 176.300 0.334 0.000 1.062 98 D CA -0.273 53.875 54.000 0.247 0.000 0.832 98 D CB 1.228 42.185 40.800 0.263 0.000 1.135 98 D HN 0.135 nan 8.370 nan 0.000 0.484 99 F N 2.173 122.169 119.950 0.078 0.000 2.375 99 F HA 0.386 4.913 4.527 -0.001 0.000 0.361 99 F C 0.171 175.946 175.800 -0.041 0.000 1.117 99 F CA -0.835 57.169 58.000 0.007 0.000 1.037 99 F CB 0.614 39.587 39.000 -0.046 0.000 1.192 99 F HN 0.033 nan 8.300 nan 0.000 0.452 100 L N 3.314 124.595 121.223 0.096 0.000 2.329 100 L HA 0.627 4.966 4.340 -0.001 0.000 0.279 100 L C 0.164 176.990 176.870 -0.073 0.000 1.014 100 L CA -0.803 54.003 54.840 -0.056 0.000 0.814 100 L CB 2.128 44.069 42.059 -0.196 0.000 1.257 100 L HN 0.551 nan 8.230 nan 0.000 0.424 101 T N 0.087 114.601 114.554 -0.067 0.000 2.823 101 T HA 0.778 5.128 4.350 -0.001 0.000 0.279 101 T C -0.398 174.291 174.700 -0.019 0.000 0.998 101 T CA -0.692 61.383 62.100 -0.042 0.000 0.994 101 T CB 1.852 70.705 68.868 -0.025 0.000 0.960 101 T HN 0.236 nan 8.240 nan 0.000 0.448 102 V N 3.023 122.958 119.914 0.035 0.000 2.962 102 V HA 0.761 4.881 4.120 -0.001 0.000 0.313 102 V C -0.874 175.408 176.094 0.313 0.000 1.099 102 V CA -1.065 61.321 62.300 0.142 0.000 0.971 102 V CB 1.841 33.715 31.823 0.086 0.000 1.028 102 V HN 0.969 nan 8.190 nan 0.000 0.430 103 L N 3.267 124.699 121.223 0.347 0.000 2.385 103 L HA 0.688 5.027 4.340 -0.001 0.000 0.273 103 L C -0.983 175.888 176.870 0.002 0.000 0.990 103 L CA -0.573 54.403 54.840 0.226 0.000 0.821 103 L CB 1.737 43.924 42.059 0.213 0.000 1.279 103 L HN 0.672 nan 8.230 nan 0.000 0.412 104 L N 5.186 126.072 121.223 -0.562 0.000 2.325 104 L HA 0.404 4.744 4.340 -0.001 0.000 0.284 104 L C -1.223 175.458 176.870 -0.315 0.000 1.089 104 L CA 0.424 54.693 54.840 -0.952 0.000 0.836 104 L CB -0.133 40.950 42.059 -1.627 0.000 1.184 104 L HN 0.769 nan 8.230 nan 0.000 0.444 105 H N 4.341 123.259 119.070 -0.253 0.000 2.744 105 H HA 0.384 4.939 4.556 -0.001 0.000 0.339 105 H C -0.628 174.640 175.328 -0.101 0.000 1.004 105 H CA -0.361 55.633 56.048 -0.090 0.000 1.257 105 H CB 0.882 30.720 29.762 0.126 0.000 1.552 105 H HN 0.652 nan 8.280 nan 0.000 0.522 106 E N 3.959 123.842 120.200 -0.528 0.000 2.320 106 E HA -0.221 4.129 4.350 -0.001 0.000 0.234 106 E C 1.004 177.478 176.600 -0.210 0.000 1.183 106 E CA 1.294 57.464 56.400 -0.384 0.000 0.713 106 E CB -1.710 27.746 29.700 -0.407 0.000 1.226 106 E HN 1.210 nan 8.360 nan 0.000 0.382 107 G N -0.748 107.938 108.800 -0.190 0.000 2.253 107 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.251 107 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.251 107 G C 0.235 175.056 174.900 -0.132 0.000 0.998 107 G CA 1.072 46.090 45.100 -0.135 0.000 0.621 107 G HN 1.295 nan 8.290 nan 0.000 0.524 108 S N -1.173 114.429 115.700 -0.163 0.000 2.569 108 S HA 0.655 5.125 4.470 -0.001 0.000 0.280 108 S C -0.728 173.769 174.600 -0.173 0.000 1.111 108 S CA -0.877 57.255 58.200 -0.113 0.000 0.887 108 S CB 1.443 64.621 63.200 -0.037 0.000 1.095 108 S HN 0.576 nan 8.310 nan 0.000 0.476 109 W N 1.451 122.726 121.300 -0.041 0.000 2.304 109 W HA 0.612 5.272 4.660 -0.001 0.000 0.313 109 W C 0.527 176.957 176.519 -0.147 0.000 1.323 109 W CA -0.172 57.132 57.345 -0.069 0.000 1.223 109 W CB 0.688 30.111 29.460 -0.061 0.000 1.237 109 W HN 0.500 nan 8.180 nan 0.000 0.535 110 R N 3.000 123.515 120.500 0.024 0.000 2.621 110 R HA 0.481 4.820 4.340 -0.001 0.000 0.292 110 R C -0.665 175.589 176.300 -0.076 0.000 0.969 110 R CA -0.895 55.073 56.100 -0.221 0.000 0.887 110 R CB 1.188 30.992 30.300 -0.828 0.000 1.180 110 R HN 0.440 nan 8.270 nan 0.000 0.450 111 I N 2.794 123.219 120.570 -0.241 0.000 2.533 111 I HA -0.029 4.141 4.170 -0.001 0.000 0.284 111 I C 0.895 177.065 176.117 0.088 0.000 1.109 111 I CA 0.003 61.151 61.300 -0.255 0.000 1.412 111 I CB 0.960 38.429 38.000 -0.885 0.000 1.396 111 I HN 0.424 nan 8.210 nan 0.000 0.543 112 V N 4.033 124.032 119.914 0.142 0.000 2.685 112 V HA -0.009 4.110 4.120 -0.001 0.000 0.244 112 V C 0.762 176.904 176.094 0.080 0.000 1.054 112 V CA 0.950 63.346 62.300 0.160 0.000 1.076 112 V CB 0.457 32.313 31.823 0.056 0.000 0.725 112 V HN 0.810 nan 8.190 nan 0.000 0.467 113 S N -0.150 115.562 115.700 0.021 0.000 2.536 113 S HA 0.553 5.022 4.470 -0.001 0.000 0.271 113 S C -1.139 173.438 174.600 -0.038 0.000 1.134 113 S CA -0.754 57.440 58.200 -0.011 0.000 0.897 113 S CB 1.798 64.980 63.200 -0.030 0.000 1.094 113 S HN 0.327 nan 8.310 nan 0.000 0.473 114 K N 3.739 124.107 120.400 -0.053 0.000 2.463 114 K HA 0.716 5.035 4.320 -0.001 0.000 0.255 114 K C -1.791 174.764 176.600 -0.075 0.000 0.942 114 K CA -0.615 55.642 56.287 -0.049 0.000 0.814 114 K CB 1.547 34.021 32.500 -0.042 0.000 1.122 114 K HN 0.489 nan 8.250 nan 0.000 0.425 115 V N 5.108 125.008 119.914 -0.022 0.000 2.680 115 V HA 0.544 4.663 4.120 -0.001 0.000 0.309 115 V C -1.102 174.996 176.094 0.007 0.000 1.052 115 V CA -0.761 61.482 62.300 -0.095 0.000 0.908 115 V CB 1.234 32.989 31.823 -0.113 0.000 1.001 115 V HN 0.810 nan 8.190 nan 0.000 0.431 116 Y N 2.730 122.983 120.300 -0.077 0.000 2.609 116 Y HA 0.972 5.522 4.550 -0.001 0.000 0.342 116 Y C -0.651 175.258 175.900 0.015 0.000 1.058 116 Y CA -1.709 56.390 58.100 -0.001 0.000 1.055 116 Y CB 1.706 40.253 38.460 0.146 0.000 1.292 116 Y HN 0.700 nan 8.280 nan 0.000 0.476 117 R N 1.057 121.700 120.500 0.237 0.000 2.698 117 R HA 0.695 5.035 4.340 -0.001 0.000 0.275 117 R C -2.296 174.115 176.300 0.184 0.000 1.001 117 R CA -0.791 55.391 56.100 0.137 0.000 0.896 117 R CB 1.152 31.431 30.300 -0.036 0.000 1.218 117 R HN 0.830 nan 8.270 nan 0.000 0.462 118 I N 3.307 123.912 120.570 0.059 0.000 2.331 118 I HA 0.420 4.590 4.170 -0.001 0.000 0.292 118 I C 0.675 176.717 176.117 -0.125 0.000 0.998 118 I CA -0.847 60.321 61.300 -0.220 0.000 1.267 118 I CB 1.356 39.182 38.000 -0.290 0.000 1.386 118 I HN 0.487 nan 8.210 nan 0.000 0.476 119 R N 0.000 120.425 120.500 -0.125 0.000 2.786 119 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 119 R CA 0.000 56.063 56.100 -0.061 0.000 0.921 119 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535