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 3kha_1_A DATA FIRST_RESID 2 DATA SEQUENCE AYFLDFDERA LKEWRKLGST VREQLKKKLV EVLESPRIEA NKLRGMPDCY DATA SEQUENCE KIKLRSSGYR LVYQVIDEKV VVFVISVGKA ERSEVYSEAV KRIL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.465 177.584 -0.199 0.000 1.274 2 A CA 0.000 51.980 52.037 -0.094 0.000 0.836 2 A CB 0.000 18.928 19.000 -0.120 0.000 0.831 3 Y N 0.929 121.086 120.300 -0.240 0.000 2.546 3 Y HA 0.338 4.891 4.550 0.006 0.000 0.351 3 Y C 0.921 176.637 175.900 -0.306 0.000 1.266 3 Y CA 1.050 59.005 58.100 -0.241 0.000 1.487 3 Y CB 0.198 38.584 38.460 -0.123 0.000 1.365 3 Y HN 0.593 nan 8.280 nan 0.000 0.642 4 F N 0.965 120.976 119.950 0.102 0.000 2.390 4 F HA 0.319 4.851 4.527 0.008 0.000 0.307 4 F C 0.160 175.988 175.800 0.047 0.000 1.227 4 F CA -0.495 57.539 58.000 0.056 0.000 1.179 4 F CB 0.314 39.340 39.000 0.043 0.000 1.280 4 F HN 0.136 nan 8.300 nan 0.000 0.548 5 L N 1.768 123.141 121.223 0.250 0.000 2.349 5 L HA 0.404 4.749 4.340 0.007 0.000 0.278 5 L C -1.506 175.443 176.870 0.132 0.000 0.996 5 L CA -0.426 54.465 54.840 0.085 0.000 0.825 5 L CB 1.348 43.428 42.059 0.036 0.000 1.243 5 L HN 0.578 nan 8.230 nan 0.000 0.412 6 D N 3.168 123.617 120.400 0.080 0.000 2.527 6 D HA 0.492 5.136 4.640 0.007 0.000 0.233 6 D C -1.387 174.860 176.300 -0.089 0.000 1.063 6 D CA -0.086 54.020 54.000 0.177 0.000 0.880 6 D CB 2.168 43.193 40.800 0.374 0.000 1.457 6 D HN 0.137 nan 8.370 nan 0.000 0.475 7 F N 0.545 120.406 119.950 -0.148 0.000 2.538 7 F HA 0.260 4.790 4.527 0.004 0.000 0.325 7 F C 0.472 176.057 175.800 -0.358 0.000 1.066 7 F CA -0.922 56.852 58.000 -0.376 0.000 0.946 7 F CB 1.472 40.330 39.000 -0.236 0.000 1.199 7 F HN 0.161 nan 8.300 nan 0.000 0.473 8 D N 1.195 121.353 120.400 -0.403 0.000 2.350 8 D HA 0.059 4.704 4.640 0.007 0.000 0.249 8 D C 1.095 177.475 176.300 0.133 0.000 1.119 8 D CA 0.221 54.234 54.000 0.022 0.000 0.886 8 D CB 0.873 41.672 40.800 -0.002 0.000 1.195 8 D HN 0.538 nan 8.370 nan 0.000 0.437 9 E N 2.551 122.852 120.200 0.168 0.000 2.065 9 E HA -0.272 4.082 4.350 0.007 0.000 0.201 9 E C 1.808 178.466 176.600 0.096 0.000 1.016 9 E CA 1.340 57.810 56.400 0.117 0.000 0.818 9 E CB 0.092 29.853 29.700 0.102 0.000 0.749 9 E HN 0.556 nan 8.360 nan 0.000 0.453 10 R N -0.138 120.420 120.500 0.098 0.000 2.148 10 R HA -0.047 4.297 4.340 0.007 0.000 0.227 10 R C 2.240 178.603 176.300 0.105 0.000 1.103 10 R CA 0.969 57.121 56.100 0.086 0.000 0.983 10 R CB -0.196 30.151 30.300 0.078 0.000 0.874 10 R HN 0.077 nan 8.270 nan 0.000 0.451 11 A N 1.329 124.226 122.820 0.127 0.000 1.970 11 A HA -0.050 4.274 4.320 0.007 0.000 0.216 11 A C 2.024 179.792 177.584 0.308 0.000 1.170 11 A CA 0.499 52.649 52.037 0.189 0.000 0.645 11 A CB -0.177 18.886 19.000 0.106 0.000 0.816 11 A HN 0.144 nan 8.150 nan 0.000 0.447 12 L N 0.073 121.422 121.223 0.210 0.000 2.141 12 L HA -0.059 4.285 4.340 0.007 0.000 0.209 12 L C 2.001 178.892 176.870 0.035 0.000 1.094 12 L CA 1.852 56.646 54.840 -0.077 0.000 0.763 12 L CB -0.781 41.126 42.059 -0.253 0.000 0.908 12 L HN 0.352 nan 8.230 nan 0.000 0.437 13 K N -0.281 120.162 120.400 0.072 0.000 2.025 13 K HA -0.140 4.184 4.320 0.007 0.000 0.207 13 K C 1.752 178.410 176.600 0.097 0.000 1.049 13 K CA 1.722 58.049 56.287 0.067 0.000 0.933 13 K CB -0.113 32.419 32.500 0.053 0.000 0.714 13 K HN 0.483 nan 8.250 nan 0.000 0.438 14 E N 0.201 120.481 120.200 0.133 0.000 2.268 14 E HA -0.185 4.169 4.350 0.007 0.000 0.195 14 E C 1.677 178.377 176.600 0.168 0.000 0.995 14 E CA 0.498 56.978 56.400 0.132 0.000 0.836 14 E CB -0.158 29.625 29.700 0.138 0.000 0.763 14 E HN 0.474 nan 8.360 nan 0.000 0.491 15 W N 2.141 123.458 121.300 0.029 0.000 2.436 15 W HA -0.056 4.609 4.660 0.007 0.000 0.284 15 W C 1.390 177.883 176.519 -0.042 0.000 1.225 15 W CA 0.703 58.058 57.345 0.016 0.000 1.271 15 W CB 0.117 29.597 29.460 0.032 0.000 1.114 15 W HN -0.032 nan 8.180 nan 0.000 0.559 16 R N 0.979 121.518 120.500 0.065 0.000 2.061 16 R HA -0.111 4.233 4.340 0.007 0.000 0.230 16 R C 1.852 178.094 176.300 -0.097 0.000 1.140 16 R CA 1.424 57.503 56.100 -0.036 0.000 0.940 16 R CB -1.301 29.005 30.300 0.009 0.000 0.839 16 R HN 0.189 nan 8.270 nan 0.000 0.429 17 K N 0.997 121.370 120.400 -0.046 0.000 2.687 17 K HA -0.043 4.281 4.320 0.007 0.000 0.197 17 K C -0.075 176.475 176.600 -0.084 0.000 1.018 17 K CA 0.142 56.402 56.287 -0.045 0.000 1.035 17 K CB -0.281 32.218 32.500 -0.001 0.000 0.834 17 K HN -0.090 nan 8.250 nan 0.000 0.496 18 L N 0.780 121.891 121.223 -0.187 0.000 2.334 18 L HA 0.216 4.561 4.340 0.007 0.000 0.277 18 L C 0.857 177.548 176.870 -0.298 0.000 1.075 18 L CA -0.003 54.660 54.840 -0.295 0.000 0.804 18 L CB 1.042 42.796 42.059 -0.507 0.000 1.174 18 L HN 0.083 nan 8.230 nan 0.000 0.438 19 G N 1.868 110.497 108.800 -0.286 0.000 2.305 19 G HA2 0.180 4.144 3.960 0.007 0.000 0.243 19 G HA3 0.180 4.144 3.960 0.007 0.000 0.243 19 G C 0.849 175.597 174.900 -0.253 0.000 1.288 19 G CA 0.159 45.126 45.100 -0.221 0.000 0.901 19 G HN 0.831 nan 8.290 nan 0.000 0.516 20 S N 1.867 117.456 115.700 -0.185 0.000 2.381 20 S HA -0.290 4.185 4.470 0.007 0.000 0.230 20 S C 2.792 177.292 174.600 -0.168 0.000 1.052 20 S CA 2.257 60.355 58.200 -0.169 0.000 1.068 20 S CB -0.775 62.360 63.200 -0.108 0.000 0.918 20 S HN 0.991 nan 8.310 nan 0.000 0.448 21 T N 1.399 115.868 114.554 -0.141 0.000 2.580 21 T HA -0.134 4.220 4.350 0.007 0.000 0.265 21 T C 1.795 176.392 174.700 -0.171 0.000 1.063 21 T CA 1.610 63.637 62.100 -0.121 0.000 1.170 21 T CB -1.175 67.641 68.868 -0.088 0.000 0.863 21 T HN 0.183 nan 8.240 nan 0.000 0.418 22 V N 2.274 122.038 119.914 -0.250 0.000 2.252 22 V HA -0.237 3.888 4.120 0.007 0.000 0.249 22 V C 3.016 178.876 176.094 -0.390 0.000 1.056 22 V CA 2.471 64.554 62.300 -0.363 0.000 1.022 22 V CB -0.882 30.530 31.823 -0.685 0.000 0.641 22 V HN 0.530 nan 8.190 nan 0.000 0.445 23 R N -0.412 119.797 120.500 -0.485 0.000 2.159 23 R HA -0.185 4.159 4.340 0.007 0.000 0.237 23 R C 2.130 178.211 176.300 -0.365 0.000 1.131 23 R CA 1.543 57.237 56.100 -0.677 0.000 0.982 23 R CB -0.073 29.799 30.300 -0.714 0.000 0.868 23 R HN 0.527 nan 8.270 nan 0.000 0.453 24 E N -0.076 120.005 120.200 -0.198 0.000 2.250 24 E HA -0.091 4.263 4.350 0.007 0.000 0.192 24 E C 1.873 178.461 176.600 -0.020 0.000 0.986 24 E CA 0.606 56.965 56.400 -0.067 0.000 0.849 24 E CB 0.248 29.913 29.700 -0.059 0.000 0.797 24 E HN 0.561 nan 8.360 nan 0.000 0.482 25 Q N 0.124 119.895 119.800 -0.049 0.000 2.096 25 Q HA -0.048 4.296 4.340 0.007 0.000 0.197 25 Q C 2.195 178.219 176.000 0.039 0.000 0.964 25 Q CA 0.491 56.289 55.803 -0.008 0.000 0.838 25 Q CB -0.191 28.533 28.738 -0.024 0.000 0.906 25 Q HN 0.122 nan 8.270 nan 0.000 0.444 26 L N 2.026 123.273 121.223 0.039 0.000 2.042 26 L HA -0.183 4.162 4.340 0.007 0.000 0.210 26 L C 2.416 179.462 176.870 0.292 0.000 1.076 26 L CA 1.798 56.738 54.840 0.167 0.000 0.749 26 L CB -0.712 41.446 42.059 0.165 0.000 0.893 26 L HN 0.164 nan 8.230 nan 0.000 0.432 27 K N -0.314 120.281 120.400 0.325 0.000 2.009 27 K HA -0.281 4.044 4.320 0.007 0.000 0.210 27 K C 2.278 178.975 176.600 0.161 0.000 1.049 27 K CA 1.975 58.471 56.287 0.347 0.000 0.929 27 K CB -0.158 32.517 32.500 0.292 0.000 0.714 27 K HN 0.250 nan 8.250 nan 0.000 0.440 28 K N 0.968 121.431 120.400 0.104 0.000 2.044 28 K HA -0.212 4.113 4.320 0.007 0.000 0.210 28 K C 1.875 178.503 176.600 0.047 0.000 1.049 28 K CA 1.967 58.289 56.287 0.060 0.000 0.927 28 K CB 0.000 32.525 32.500 0.042 0.000 0.713 28 K HN 0.099 nan 8.250 nan 0.000 0.443 29 K N 0.571 121.008 120.400 0.061 0.000 2.155 29 K HA -0.050 4.274 4.320 0.007 0.000 0.203 29 K C 2.193 178.799 176.600 0.010 0.000 1.052 29 K CA 0.860 57.173 56.287 0.044 0.000 0.948 29 K CB -0.090 32.453 32.500 0.071 0.000 0.728 29 K HN 0.205 nan 8.250 nan 0.000 0.448 30 L N 0.986 122.222 121.223 0.022 0.000 2.046 30 L HA -0.205 4.139 4.340 0.007 0.000 0.208 30 L C 2.166 178.973 176.870 -0.106 0.000 1.077 30 L CA 1.140 55.934 54.840 -0.077 0.000 0.747 30 L CB -0.155 41.861 42.059 -0.072 0.000 0.896 30 L HN 0.015 nan 8.230 nan 0.000 0.432 31 V N 0.002 119.891 119.914 -0.041 0.000 2.261 31 V HA -0.305 3.819 4.120 0.007 0.000 0.246 31 V C 2.304 178.363 176.094 -0.058 0.000 1.047 31 V CA 2.012 64.287 62.300 -0.042 0.000 1.015 31 V CB -0.515 31.306 31.823 -0.004 0.000 0.642 31 V HN 0.487 nan 8.190 nan 0.000 0.446 32 E N -0.222 119.952 120.200 -0.043 0.000 2.130 32 E HA -0.219 4.135 4.350 0.007 0.000 0.196 32 E C 2.220 178.767 176.600 -0.090 0.000 0.998 32 E CA 1.591 57.961 56.400 -0.049 0.000 0.806 32 E CB -0.298 29.387 29.700 -0.025 0.000 0.738 32 E HN 0.441 nan 8.360 nan 0.000 0.459 33 V N 1.356 121.189 119.914 -0.135 0.000 2.295 33 V HA -0.264 3.861 4.120 0.007 0.000 0.246 33 V C 2.246 178.181 176.094 -0.266 0.000 1.049 33 V CA 1.579 63.739 62.300 -0.235 0.000 1.024 33 V CB -0.399 31.187 31.823 -0.395 0.000 0.648 33 V HN 0.280 nan 8.190 nan 0.000 0.447 34 L N -0.429 120.662 121.223 -0.219 0.000 2.131 34 L HA -0.152 4.192 4.340 0.007 0.000 0.210 34 L C 2.640 179.470 176.870 -0.066 0.000 1.092 34 L CA 1.128 55.874 54.840 -0.157 0.000 0.759 34 L CB -0.774 41.220 42.059 -0.109 0.000 0.903 34 L HN 0.319 nan 8.230 nan 0.000 0.435 35 E N -0.213 119.946 120.200 -0.069 0.000 2.130 35 E HA -0.162 4.193 4.350 0.007 0.000 0.196 35 E C 1.063 177.653 176.600 -0.017 0.000 0.998 35 E CA 1.183 57.563 56.400 -0.033 0.000 0.806 35 E CB -0.084 29.594 29.700 -0.038 0.000 0.738 35 E HN 0.311 nan 8.360 nan 0.000 0.459 36 S N -0.500 115.147 115.700 -0.088 0.000 2.441 36 S HA 0.230 4.705 4.470 0.007 0.000 0.187 36 S C -2.582 171.875 174.600 -0.237 0.000 0.917 36 S CA -0.950 57.181 58.200 -0.114 0.000 1.078 36 S CB 0.831 63.999 63.200 -0.053 0.000 1.379 36 S HN -0.216 nan 8.310 nan 0.000 0.399 37 P HA 0.139 nan 4.420 nan 0.000 0.231 37 P C -0.104 176.867 177.300 -0.548 0.000 1.168 37 P CA 0.257 63.067 63.100 -0.483 0.000 0.779 37 P CB 0.027 31.312 31.700 -0.691 0.000 0.844 38 R N 0.941 121.141 120.500 -0.499 0.000 2.608 38 R HA 0.320 4.665 4.340 0.007 0.000 0.277 38 R C -0.258 175.868 176.300 -0.290 0.000 1.341 38 R CA -0.185 55.566 56.100 -0.582 0.000 1.199 38 R CB -0.540 29.661 30.300 -0.165 0.000 1.156 38 R HN 0.205 nan 8.270 nan 0.000 0.558 39 I N 2.130 122.515 120.570 -0.310 0.000 2.330 39 I HA 0.028 4.203 4.170 0.007 0.000 0.286 39 I C 1.437 177.680 176.117 0.210 0.000 1.025 39 I CA -0.236 61.059 61.300 -0.007 0.000 1.197 39 I CB 1.567 39.574 38.000 0.011 0.000 1.358 39 I HN 0.433 nan 8.210 nan 0.000 0.467 40 E N 5.525 125.831 120.200 0.177 0.000 2.085 40 E HA -0.218 4.136 4.350 0.007 0.000 0.194 40 E C 2.138 178.814 176.600 0.127 0.000 0.994 40 E CA 1.885 58.396 56.400 0.186 0.000 0.801 40 E CB 0.132 29.892 29.700 0.100 0.000 0.743 40 E HN 0.730 nan 8.360 nan 0.000 0.453 41 A N 0.159 123.035 122.820 0.093 0.000 2.194 41 A HA -0.171 4.153 4.320 0.007 0.000 0.220 41 A C 1.228 178.854 177.584 0.069 0.000 1.162 41 A CA 1.735 53.810 52.037 0.063 0.000 0.674 41 A CB -0.338 18.694 19.000 0.052 0.000 0.789 41 A HN 0.299 nan 8.150 nan 0.000 0.470 42 N N -1.402 117.372 118.700 0.125 0.000 2.160 42 N HA 0.090 4.834 4.740 0.007 0.000 0.226 42 N C -0.137 175.429 175.510 0.094 0.000 1.256 42 N CA -0.087 53.034 53.050 0.120 0.000 0.890 42 N CB 0.258 38.843 38.487 0.163 0.000 1.116 42 N HN 0.491 nan 8.380 nan 0.000 0.517 43 K N 1.377 121.790 120.400 0.023 0.000 2.484 43 K HA 0.083 4.407 4.320 0.007 0.000 0.280 43 K C -0.302 176.117 176.600 -0.301 0.000 1.013 43 K CA 0.048 56.095 56.287 -0.400 0.000 1.029 43 K CB 0.511 32.804 32.500 -0.344 0.000 0.902 43 K HN 0.047 nan 8.250 nan 0.000 0.481 44 L N 5.171 126.167 121.223 -0.379 0.000 2.290 44 L HA 0.215 4.559 4.340 0.007 0.000 0.284 44 L C 0.577 177.312 176.870 -0.225 0.000 1.078 44 L CA -0.514 54.178 54.840 -0.247 0.000 0.815 44 L CB 0.895 42.838 42.059 -0.193 0.000 1.162 44 L HN 0.559 nan 8.230 nan 0.000 0.435 45 R N 2.252 122.641 120.500 -0.185 0.000 2.590 45 R HA 0.512 4.856 4.340 0.007 0.000 0.274 45 R C 0.505 176.729 176.300 -0.126 0.000 1.061 45 R CA 0.702 56.715 56.100 -0.146 0.000 1.081 45 R CB 0.578 30.802 30.300 -0.125 0.000 0.984 45 R HN 0.916 nan 8.270 nan 0.000 0.448 46 G N 1.541 110.281 108.800 -0.100 0.000 2.395 46 G HA2 -0.206 3.758 3.960 0.007 0.000 0.201 46 G HA3 -0.206 3.758 3.960 0.007 0.000 0.201 46 G C -0.458 174.400 174.900 -0.071 0.000 1.206 46 G CA -0.424 44.631 45.100 -0.075 0.000 1.210 46 G HN 0.502 nan 8.290 nan 0.000 0.557 47 M N 2.545 122.112 119.600 -0.055 0.000 2.247 47 M HA 0.186 4.670 4.480 0.007 0.000 0.318 47 M C -0.859 175.400 176.300 -0.069 0.000 1.054 47 M CA -0.245 55.028 55.300 -0.045 0.000 1.117 47 M CB 0.447 33.034 32.600 -0.023 0.000 1.515 47 M HN 0.435 nan 8.290 nan 0.000 0.442 48 P HA -0.162 nan 4.420 nan 0.000 0.200 48 P C -0.053 177.189 177.300 -0.096 0.000 1.007 48 P CA 1.221 64.286 63.100 -0.059 0.000 0.916 48 P CB 0.012 31.704 31.700 -0.013 0.000 0.696 49 D N -0.821 119.568 120.400 -0.017 0.000 2.494 49 D HA 0.033 4.677 4.640 0.007 0.000 0.249 49 D C -0.186 176.139 176.300 0.041 0.000 1.223 49 D CA 0.390 54.426 54.000 0.060 0.000 0.865 49 D CB -0.912 39.975 40.800 0.146 0.000 0.974 49 D HN 0.083 nan 8.370 nan 0.000 0.491 50 C N 0.797 119.996 119.300 -0.169 0.000 2.350 50 C HA 0.471 4.936 4.460 0.007 0.000 0.348 50 C C 0.053 174.740 174.990 -0.505 0.000 1.260 50 C CA -0.619 58.286 59.018 -0.189 0.000 1.966 50 C CB -0.603 27.069 27.740 -0.115 0.000 2.380 50 C HN 0.262 nan 8.230 nan 0.000 0.535 51 Y N 0.917 120.924 120.300 -0.489 0.000 2.638 51 Y HA 0.616 5.170 4.550 0.006 0.000 0.339 51 Y C 0.020 175.531 175.900 -0.648 0.000 1.084 51 Y CA -1.025 56.705 58.100 -0.616 0.000 1.068 51 Y CB 1.418 39.366 38.460 -0.852 0.000 1.294 51 Y HN 0.609 nan 8.280 nan 0.000 0.480 52 K N 0.968 121.275 120.400 -0.155 0.000 2.385 52 K HA 0.814 5.138 4.320 0.007 0.000 0.248 52 K C -1.771 174.909 176.600 0.133 0.000 0.955 52 K CA -0.628 55.661 56.287 0.002 0.000 0.816 52 K CB 2.252 34.817 32.500 0.108 0.000 1.250 52 K HN 0.618 nan 8.250 nan 0.000 0.434 53 I N 2.279 122.964 120.570 0.192 0.000 2.378 53 I HA 0.306 4.481 4.170 0.007 0.000 0.291 53 I C -0.468 175.744 176.117 0.158 0.000 0.992 53 I CA -0.927 60.492 61.300 0.199 0.000 1.154 53 I CB 1.813 39.949 38.000 0.225 0.000 1.315 53 I HN 0.521 nan 8.210 nan 0.000 0.448 54 K N 5.712 126.192 120.400 0.134 0.000 2.164 54 K HA 0.446 4.770 4.320 0.007 0.000 0.258 54 K C 0.295 176.961 176.600 0.110 0.000 0.951 54 K CA -0.735 55.624 56.287 0.121 0.000 0.844 54 K CB 2.382 34.944 32.500 0.104 0.000 1.099 54 K HN 0.550 nan 8.250 nan 0.000 0.435 55 L N 2.977 124.270 121.223 0.118 0.000 2.607 55 L HA 0.063 4.407 4.340 0.007 0.000 0.228 55 L C 0.733 177.655 176.870 0.087 0.000 1.123 55 L CA 0.926 55.829 54.840 0.105 0.000 0.890 55 L CB -0.527 41.610 42.059 0.131 0.000 1.103 55 L HN 0.838 nan 8.230 nan 0.000 0.468 56 R N -1.229 119.319 120.500 0.081 0.000 3.891 56 R HA -0.270 4.074 4.340 0.007 0.000 0.187 56 R C 1.624 177.959 176.300 0.057 0.000 0.508 56 R CA 1.451 57.588 56.100 0.061 0.000 0.932 56 R CB -1.884 28.447 30.300 0.051 0.000 0.917 56 R HN 0.098 nan 8.270 nan 0.000 0.590 57 S N 0.737 116.469 115.700 0.053 0.000 2.419 57 S HA -0.135 4.339 4.470 0.007 0.000 0.235 57 S C 1.668 176.300 174.600 0.054 0.000 1.019 57 S CA 1.507 59.734 58.200 0.045 0.000 0.982 57 S CB -0.232 62.991 63.200 0.039 0.000 0.789 57 S HN 0.415 nan 8.310 nan 0.000 0.490 58 S N 0.840 116.593 115.700 0.088 0.000 2.398 58 S HA -0.011 4.464 4.470 0.007 0.000 0.220 58 S C 1.254 175.866 174.600 0.021 0.000 1.038 58 S CA 1.291 59.563 58.200 0.121 0.000 1.080 58 S CB -0.592 62.802 63.200 0.322 0.000 1.039 58 S HN 0.625 nan 8.310 nan 0.000 0.419 59 G N 0.414 109.202 108.800 -0.019 0.000 2.522 59 G HA2 0.570 4.534 3.960 0.007 0.000 0.318 59 G HA3 0.570 4.534 3.960 0.007 0.000 0.318 59 G C -1.004 173.893 174.900 -0.006 0.000 1.192 59 G CA -0.477 44.647 45.100 0.039 0.000 0.988 59 G HN 0.214 nan 8.290 nan 0.000 0.480 60 Y N 1.172 121.476 120.300 0.006 0.000 2.299 60 Y HA 0.522 5.076 4.550 0.006 0.000 0.335 60 Y C 1.253 177.162 175.900 0.015 0.000 1.287 60 Y CA 0.168 58.268 58.100 0.000 0.000 1.424 60 Y CB 1.034 39.491 38.460 -0.004 0.000 1.326 60 Y HN 0.342 nan 8.280 nan 0.000 0.567 61 R N 1.666 122.263 120.500 0.162 0.000 2.626 61 R HA 0.559 4.904 4.340 0.007 0.000 0.274 61 R C -1.906 174.449 176.300 0.092 0.000 1.031 61 R CA -0.988 55.169 56.100 0.095 0.000 0.898 61 R CB 2.311 32.608 30.300 -0.004 0.000 1.222 61 R HN 0.610 nan 8.270 nan 0.000 0.455 62 L N 2.412 123.710 121.223 0.127 0.000 2.362 62 L HA 0.682 5.027 4.340 0.007 0.000 0.271 62 L C -1.301 175.636 176.870 0.112 0.000 1.002 62 L CA -0.921 54.003 54.840 0.139 0.000 0.818 62 L CB 2.082 44.269 42.059 0.214 0.000 1.298 62 L HN 0.355 nan 8.230 nan 0.000 0.420 63 V N 4.409 124.363 119.914 0.068 0.000 2.540 63 V HA 0.508 4.632 4.120 0.007 0.000 0.302 63 V C -1.135 174.990 176.094 0.052 0.000 1.035 63 V CA -0.515 61.800 62.300 0.025 0.000 0.873 63 V CB 1.482 33.319 31.823 0.023 0.000 0.992 63 V HN 0.706 nan 8.190 nan 0.000 0.428 64 Y N 1.458 121.772 120.300 0.024 0.000 2.545 64 Y HA 0.774 5.328 4.550 0.006 0.000 0.348 64 Y C -0.587 175.372 175.900 0.099 0.000 1.002 64 Y CA -1.217 56.877 58.100 -0.011 0.000 1.039 64 Y CB 1.690 40.095 38.460 -0.092 0.000 1.271 64 Y HN 0.597 nan 8.280 nan 0.000 0.467 65 Q N 2.006 121.999 119.800 0.321 0.000 2.312 65 Q HA 0.669 5.013 4.340 0.007 0.000 0.263 65 Q C -1.750 174.453 176.000 0.338 0.000 0.995 65 Q CA -1.057 54.918 55.803 0.288 0.000 0.853 65 Q CB 2.152 31.043 28.738 0.254 0.000 1.300 65 Q HN 0.803 nan 8.270 nan 0.000 0.448 66 V N 6.054 126.148 119.914 0.300 0.000 2.383 66 V HA 0.283 4.408 4.120 0.007 0.000 0.275 66 V C 0.080 176.296 176.094 0.204 0.000 1.036 66 V CA -0.239 62.195 62.300 0.223 0.000 0.889 66 V CB 1.024 32.939 31.823 0.153 0.000 0.985 66 V HN 0.706 nan 8.190 nan 0.000 0.459 67 I N 3.925 124.629 120.570 0.222 0.000 2.578 67 I HA 0.247 4.421 4.170 0.007 0.000 0.284 67 I C 0.841 177.085 176.117 0.210 0.000 1.156 67 I CA -0.337 61.069 61.300 0.178 0.000 1.165 67 I CB 0.610 38.686 38.000 0.127 0.000 1.567 67 I HN 0.515 nan 8.210 nan 0.000 0.546 68 D N 2.594 123.127 120.400 0.221 0.000 2.191 68 D HA -0.220 4.424 4.640 0.007 0.000 0.195 68 D C 1.751 178.112 176.300 0.102 0.000 1.003 68 D CA 1.721 55.845 54.000 0.206 0.000 0.867 68 D CB 0.274 41.172 40.800 0.164 0.000 0.926 68 D HN 0.463 nan 8.370 nan 0.000 0.450 69 E N 0.291 120.540 120.200 0.081 0.000 2.153 69 E HA -0.096 4.258 4.350 0.007 0.000 0.194 69 E C 1.463 178.086 176.600 0.039 0.000 0.988 69 E CA 0.966 57.394 56.400 0.046 0.000 0.811 69 E CB -0.029 29.692 29.700 0.034 0.000 0.746 69 E HN 0.353 nan 8.360 nan 0.000 0.466 70 K N 0.149 120.585 120.400 0.060 0.000 2.373 70 K HA 0.211 4.536 4.320 0.007 0.000 0.202 70 K C -0.227 176.443 176.600 0.117 0.000 1.025 70 K CA -0.032 56.293 56.287 0.064 0.000 1.115 70 K CB 1.211 33.739 32.500 0.047 0.000 0.858 70 K HN -0.155 nan 8.250 nan 0.000 0.525 71 V N 1.863 121.815 119.914 0.064 0.000 5.746 71 V HA -0.196 3.928 4.120 0.007 0.000 0.220 71 V C -0.243 175.952 176.094 0.168 0.000 0.688 71 V CA 0.767 63.004 62.300 -0.104 0.000 0.550 71 V CB -1.844 29.798 31.823 -0.301 0.000 0.219 71 V HN 0.312 nan 8.190 nan 0.000 0.512 72 V N 3.111 123.265 119.914 0.400 0.000 3.007 72 V HA 0.800 4.924 4.120 0.007 0.000 0.311 72 V C -0.417 175.908 176.094 0.384 0.000 1.120 72 V CA -0.505 62.051 62.300 0.427 0.000 0.980 72 V CB 2.715 34.717 31.823 0.298 0.000 1.033 72 V HN 0.193 nan 8.190 nan 0.000 0.429 73 V N 6.377 126.432 119.914 0.234 0.000 2.334 73 V HA 0.426 4.550 4.120 0.007 0.000 0.281 73 V C -0.652 175.478 176.094 0.061 0.000 1.016 73 V CA -0.319 62.009 62.300 0.047 0.000 0.832 73 V CB 1.109 32.792 31.823 -0.232 0.000 0.999 73 V HN 0.725 nan 8.190 nan 0.000 0.439 74 F N 6.281 126.230 119.950 -0.002 0.000 2.313 74 F HA 0.528 5.060 4.527 0.009 0.000 0.369 74 F C 0.170 175.932 175.800 -0.064 0.000 1.109 74 F CA -0.634 57.343 58.000 -0.038 0.000 1.132 74 F CB 1.096 40.110 39.000 0.023 0.000 1.291 74 F HN 0.285 nan 8.300 nan 0.000 0.496 75 V N 8.522 127.971 119.914 -0.775 0.000 2.450 75 V HA -0.042 4.083 4.120 0.007 0.000 0.281 75 V C 1.449 177.102 176.094 -0.735 0.000 1.019 75 V CA 0.326 62.208 62.300 -0.697 0.000 1.062 75 V CB 0.048 31.190 31.823 -1.135 0.000 0.979 75 V HN 0.832 nan 8.190 nan 0.000 0.477 76 I N 2.063 122.444 120.570 -0.315 0.000 3.265 76 I HA 0.297 4.471 4.170 0.007 0.000 0.282 76 I C 0.846 176.935 176.117 -0.047 0.000 1.207 76 I CA 0.498 61.712 61.300 -0.144 0.000 1.449 76 I CB 0.496 38.553 38.000 0.095 0.000 1.121 76 I HN 0.663 nan 8.210 nan 0.000 0.442 77 S N 0.469 116.152 115.700 -0.030 0.000 2.543 77 S HA 0.637 5.111 4.470 0.007 0.000 0.274 77 S C -1.245 173.385 174.600 0.051 0.000 1.149 77 S CA -0.495 57.718 58.200 0.021 0.000 0.866 77 S CB 2.432 65.638 63.200 0.010 0.000 1.111 77 S HN 0.230 nan 8.310 nan 0.000 0.457 78 V N 1.561 121.535 119.914 0.100 0.000 2.891 78 V HA 0.954 5.078 4.120 0.007 0.000 0.304 78 V C -0.155 176.022 176.094 0.139 0.000 1.171 78 V CA 0.835 63.226 62.300 0.153 0.000 0.943 78 V CB 1.346 33.349 31.823 0.300 0.000 1.037 78 V HN 2.002 nan 8.190 nan 0.000 0.427 79 G N 4.105 112.988 108.800 0.137 0.000 2.489 79 G HA2 0.301 4.266 3.960 0.007 0.000 0.291 79 G HA3 0.301 4.266 3.960 0.007 0.000 0.291 79 G C -0.810 174.124 174.900 0.057 0.000 1.487 79 G CA -0.578 44.593 45.100 0.118 0.000 0.795 79 G HN 0.663 nan 8.290 nan 0.000 0.513 80 K N 0.631 120.935 120.400 -0.161 0.000 2.914 80 K HA 0.362 4.686 4.320 0.007 0.000 0.246 80 K C 1.447 177.824 176.600 -0.372 0.000 0.949 80 K CA 1.093 56.947 56.287 -0.721 0.000 1.136 80 K CB -1.147 30.812 32.500 -0.901 0.000 0.976 80 K HN 1.560 nan 8.250 nan 0.000 0.473 81 A N 1.262 123.960 122.820 -0.203 0.000 5.813 81 A HA -0.274 4.050 4.320 0.007 0.000 0.291 81 A C -0.409 177.095 177.584 -0.133 0.000 1.970 81 A CA 1.417 53.359 52.037 -0.159 0.000 0.717 81 A CB -0.845 18.095 19.000 -0.099 0.000 1.222 81 A HN 0.562 nan 8.150 nan 0.000 0.377 82 E N -0.364 119.786 120.200 -0.082 0.000 2.331 82 E HA 0.688 5.042 4.350 0.007 0.000 0.243 82 E C -0.205 176.407 176.600 0.020 0.000 0.925 82 E CA -0.147 56.236 56.400 -0.029 0.000 0.760 82 E CB 1.594 31.273 29.700 -0.036 0.000 1.254 82 E HN 1.035 nan 8.360 nan 0.000 0.419 83 R N 1.392 121.941 120.500 0.082 0.000 3.977 83 R HA 0.042 4.386 4.340 0.007 0.000 0.093 83 R C -0.755 175.684 176.300 0.232 0.000 0.611 83 R CA 0.632 56.798 56.100 0.110 0.000 0.434 83 R CB -0.618 29.713 30.300 0.051 0.000 1.155 83 R HN 0.192 nan 8.270 nan 0.000 0.329 84 S N -0.146 115.655 115.700 0.168 0.000 2.846 84 S HA 0.256 4.731 4.470 0.007 0.000 0.249 84 S C 0.112 174.779 174.600 0.112 0.000 1.028 84 S CA -0.052 58.288 58.200 0.234 0.000 1.043 84 S CB 1.005 64.288 63.200 0.137 0.000 0.990 84 S HN 0.420 nan 8.310 nan 0.000 0.564 85 E N 1.564 121.780 120.200 0.025 0.000 2.046 85 E HA -0.098 4.257 4.350 0.007 0.000 0.190 85 E C 2.136 178.692 176.600 -0.074 0.000 0.982 85 E CA 1.391 57.779 56.400 -0.020 0.000 0.800 85 E CB -0.243 29.437 29.700 -0.034 0.000 0.756 85 E HN 0.423 nan 8.360 nan 0.000 0.449 86 V N -0.309 119.478 119.914 -0.211 0.000 2.295 86 V HA -0.282 3.842 4.120 0.007 0.000 0.246 86 V C 1.919 177.855 176.094 -0.263 0.000 1.049 86 V CA 1.682 63.793 62.300 -0.315 0.000 1.024 86 V CB -1.236 30.243 31.823 -0.573 0.000 0.648 86 V HN 0.245 nan 8.190 nan 0.000 0.447 87 Y N 1.265 121.570 120.300 0.008 0.000 2.263 87 Y HA -0.064 4.489 4.550 0.005 0.000 0.292 87 Y C 2.967 178.868 175.900 0.003 0.000 1.130 87 Y CA 1.315 59.414 58.100 -0.001 0.000 1.179 87 Y CB -0.459 37.994 38.460 -0.011 0.000 0.998 87 Y HN 0.152 nan 8.280 nan 0.000 0.532 88 S N -0.214 115.571 115.700 0.143 0.000 2.368 88 S HA -0.153 4.321 4.470 0.007 0.000 0.224 88 S C 1.826 176.461 174.600 0.058 0.000 1.029 88 S CA 1.067 59.319 58.200 0.085 0.000 0.988 88 S CB -0.162 63.077 63.200 0.064 0.000 0.838 88 S HN 0.370 nan 8.310 nan 0.000 0.462 89 E N 1.680 121.903 120.200 0.039 0.000 2.077 89 E HA -0.080 4.274 4.350 0.007 0.000 0.193 89 E C 2.353 178.982 176.600 0.048 0.000 0.989 89 E CA 1.081 57.502 56.400 0.035 0.000 0.800 89 E CB -0.593 29.119 29.700 0.019 0.000 0.746 89 E HN 0.431 nan 8.360 nan 0.000 0.452 90 A N 1.065 123.913 122.820 0.047 0.000 1.859 90 A HA -0.224 4.100 4.320 0.007 0.000 0.218 90 A C 2.529 180.158 177.584 0.076 0.000 1.209 90 A CA 2.471 54.546 52.037 0.064 0.000 0.639 90 A CB -1.157 17.892 19.000 0.081 0.000 0.835 90 A HN 0.234 nan 8.150 nan 0.000 0.450 91 V N 0.059 120.018 119.914 0.073 0.000 2.358 91 V HA -0.218 3.906 4.120 0.007 0.000 0.246 91 V C 2.309 178.436 176.094 0.054 0.000 1.047 91 V CA 2.831 65.166 62.300 0.059 0.000 1.035 91 V CB -0.642 31.210 31.823 0.048 0.000 0.658 91 V HN 0.637 nan 8.190 nan 0.000 0.452 92 K N -0.289 120.142 120.400 0.052 0.000 2.074 92 K HA -0.278 4.046 4.320 0.007 0.000 0.209 92 K C 2.340 178.974 176.600 0.056 0.000 1.048 92 K CA 2.271 58.586 56.287 0.047 0.000 0.926 92 K CB -0.186 32.340 32.500 0.043 0.000 0.713 92 K HN 0.418 nan 8.250 nan 0.000 0.444 93 R N 0.556 121.099 120.500 0.072 0.000 2.115 93 R HA 0.009 4.354 4.340 0.007 0.000 0.226 93 R C 2.212 178.574 176.300 0.104 0.000 1.100 93 R CA 1.134 57.291 56.100 0.095 0.000 0.980 93 R CB -0.147 30.224 30.300 0.119 0.000 0.875 93 R HN 0.410 nan 8.270 nan 0.000 0.445 94 I N -0.370 120.257 120.570 0.095 0.000 3.419 94 I HA 0.067 4.241 4.170 0.007 0.000 0.286 94 I C -0.448 175.695 176.117 0.043 0.000 1.268 94 I CA 0.638 61.985 61.300 0.078 0.000 1.414 94 I CB 0.400 38.452 38.000 0.087 0.000 1.074 94 I HN 0.038 nan 8.210 nan 0.000 0.457 95 L N 0.000 121.248 121.223 0.041 0.000 2.949 95 L HA 0.000 4.344 4.340 0.007 0.000 0.249 95 L CA 0.000 54.856 54.840 0.027 0.000 0.813 95 L CB 0.000 42.069 42.059 0.017 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502