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 3fs7_1_E DATA FIRST_RESID 1 DATA SEQUENCE AITDILSAKD IESALSSCQA ADSFNYKSFF STVGLSSKTP DQIKKVFGIL DATA SEQUENCE DQDKSGFIEE EELQLFLKNF SSSARVLTSA ETKAFLAAGD TDGDGKIGVE DATA SEQUENCE EFQSLVKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 I N 0.812 121.365 120.570 -0.028 0.000 2.567 2 I HA -0.150 4.025 4.170 0.007 0.000 0.257 2 I C 2.137 178.291 176.117 0.062 0.000 1.184 2 I CA 2.291 63.595 61.300 0.006 0.000 1.451 2 I CB 0.205 38.177 38.000 -0.046 0.000 1.089 2 I HN 0.824 nan 8.210 nan 0.000 0.441 3 T N -3.013 111.571 114.554 0.051 0.000 3.160 3 T HA -0.005 4.350 4.350 0.007 0.000 0.257 3 T C 1.172 175.898 174.700 0.044 0.000 1.147 3 T CA 0.400 62.536 62.100 0.060 0.000 1.064 3 T CB -0.407 68.493 68.868 0.053 0.000 0.949 3 T HN 0.266 nan 8.240 nan 0.000 0.526 4 D N 1.004 121.425 120.400 0.035 0.000 2.269 4 D HA 0.162 4.806 4.640 0.007 0.000 0.208 4 D C 1.648 177.971 176.300 0.038 0.000 0.963 4 D CA 0.605 54.623 54.000 0.030 0.000 0.864 4 D CB 0.159 40.972 40.800 0.022 0.000 0.936 4 D HN 0.494 nan 8.370 nan 0.000 0.505 5 I N -0.820 119.782 120.570 0.053 0.000 3.812 5 I HA 0.083 4.258 4.170 0.007 0.000 0.292 5 I C 0.462 176.621 176.117 0.069 0.000 1.206 5 I CA 0.119 61.456 61.300 0.061 0.000 1.370 5 I CB 0.721 38.766 38.000 0.074 0.000 1.328 5 I HN -0.219 nan 8.210 nan 0.000 0.453 6 L N 1.058 122.335 121.223 0.090 0.000 2.331 6 L HA 0.401 4.746 4.340 0.007 0.000 0.275 6 L C 0.327 177.242 176.870 0.074 0.000 1.022 6 L CA -0.669 54.227 54.840 0.093 0.000 0.812 6 L CB 1.694 43.844 42.059 0.151 0.000 1.257 6 L HN 0.124 nan 8.230 nan 0.000 0.435 7 S N 0.742 116.471 115.700 0.048 0.000 2.565 7 S HA 0.362 4.837 4.470 0.007 0.000 0.274 7 S C 1.002 175.625 174.600 0.039 0.000 1.309 7 S CA -0.142 58.079 58.200 0.035 0.000 1.043 7 S CB 1.726 64.936 63.200 0.017 0.000 0.939 7 S HN 0.731 nan 8.310 nan 0.000 0.504 8 A N 2.820 125.664 122.820 0.041 0.000 1.940 8 A HA -0.123 4.201 4.320 0.007 0.000 0.219 8 A C 2.164 179.758 177.584 0.017 0.000 1.176 8 A CA 1.795 53.858 52.037 0.044 0.000 0.631 8 A CB -0.790 18.234 19.000 0.040 0.000 0.814 8 A HN 0.953 nan 8.150 nan 0.000 0.446 9 K N -0.587 119.816 120.400 0.005 0.000 2.025 9 K HA -0.187 4.137 4.320 0.007 0.000 0.207 9 K C 1.272 177.850 176.600 -0.036 0.000 1.049 9 K CA 1.659 57.939 56.287 -0.012 0.000 0.933 9 K CB -0.182 32.312 32.500 -0.010 0.000 0.714 9 K HN 0.368 nan 8.250 nan 0.000 0.438 10 D N 0.711 121.086 120.400 -0.041 0.000 2.144 10 D HA -0.116 4.529 4.640 0.007 0.000 0.200 10 D C 1.908 178.120 176.300 -0.147 0.000 0.978 10 D CA 0.916 54.867 54.000 -0.081 0.000 0.833 10 D CB -0.069 40.695 40.800 -0.061 0.000 0.961 10 D HN 0.277 nan 8.370 nan 0.000 0.470 11 I N 1.009 121.514 120.570 -0.108 0.000 2.226 11 I HA -0.246 3.928 4.170 0.007 0.000 0.245 11 I C 2.176 178.194 176.117 -0.165 0.000 1.100 11 I CA 1.172 62.368 61.300 -0.173 0.000 1.374 11 I CB -0.159 37.845 38.000 0.006 0.000 1.057 11 I HN -0.025 nan 8.210 nan 0.000 0.413 12 E N 0.059 120.216 120.200 -0.072 0.000 2.110 12 E HA -0.231 4.123 4.350 0.007 0.000 0.193 12 E C 2.260 178.816 176.600 -0.074 0.000 0.988 12 E CA 1.557 57.931 56.400 -0.044 0.000 0.804 12 E CB -0.138 29.553 29.700 -0.015 0.000 0.745 12 E HN 0.318 nan 8.360 nan 0.000 0.458 13 S N 0.250 115.888 115.700 -0.103 0.000 2.368 13 S HA -0.166 4.309 4.470 0.007 0.000 0.225 13 S C 2.076 176.577 174.600 -0.165 0.000 1.030 13 S CA 1.168 59.301 58.200 -0.111 0.000 0.999 13 S CB -0.154 62.982 63.200 -0.107 0.000 0.844 13 S HN 0.334 nan 8.310 nan 0.000 0.459 14 A N 1.336 123.971 122.820 -0.307 0.000 1.898 14 A HA 0.098 4.423 4.320 0.007 0.000 0.216 14 A C 2.234 179.684 177.584 -0.224 0.000 1.181 14 A CA 1.326 53.058 52.037 -0.508 0.000 0.620 14 A CB -0.768 17.450 19.000 -1.304 0.000 0.819 14 A HN 0.575 nan 8.150 nan 0.000 0.442 15 L N 0.477 121.637 121.223 -0.104 0.000 2.083 15 L HA -0.178 4.166 4.340 0.007 0.000 0.209 15 L C 2.999 179.920 176.870 0.084 0.000 1.083 15 L CA 1.557 56.462 54.840 0.109 0.000 0.752 15 L CB -0.491 41.621 42.059 0.089 0.000 0.899 15 L HN 0.624 nan 8.230 nan 0.000 0.433 16 S N -0.956 114.756 115.700 0.019 0.000 2.419 16 S HA -0.159 4.315 4.470 0.007 0.000 0.233 16 S C 1.901 176.519 174.600 0.029 0.000 1.016 16 S CA 1.208 59.421 58.200 0.021 0.000 0.974 16 S CB -0.436 62.762 63.200 -0.004 0.000 0.786 16 S HN 0.529 nan 8.310 nan 0.000 0.492 17 S N 0.008 115.724 115.700 0.026 0.000 2.556 17 S HA 0.141 4.616 4.470 0.007 0.000 0.216 17 S C 1.201 175.843 174.600 0.070 0.000 0.970 17 S CA 0.004 58.218 58.200 0.025 0.000 0.912 17 S CB -0.669 62.520 63.200 -0.018 0.000 0.790 17 S HN 0.906 nan 8.310 nan 0.000 0.504 18 C N -0.263 119.121 119.300 0.141 0.000 2.859 18 C HA 0.527 4.991 4.460 0.007 0.000 0.256 18 C C 1.447 176.551 174.990 0.189 0.000 1.660 18 C CA -0.654 58.489 59.018 0.208 0.000 1.755 18 C CB -1.277 26.700 27.740 0.396 0.000 3.127 18 C HN 0.433 nan 8.230 nan 0.000 0.494 19 Q N 1.555 121.430 119.800 0.126 0.000 2.187 19 Q HA 0.171 4.516 4.340 0.007 0.000 0.199 19 Q C 1.392 177.444 176.000 0.087 0.000 0.957 19 Q CA 1.195 57.059 55.803 0.103 0.000 0.857 19 Q CB 0.170 28.953 28.738 0.075 0.000 0.929 19 Q HN 0.849 nan 8.270 nan 0.000 0.453 20 A N 1.004 123.871 122.820 0.078 0.000 2.425 20 A HA 0.497 4.821 4.320 0.007 0.000 0.249 20 A C -0.088 177.543 177.584 0.078 0.000 1.084 20 A CA -0.087 51.989 52.037 0.065 0.000 0.781 20 A CB 0.248 19.278 19.000 0.051 0.000 1.019 20 A HN 0.322 nan 8.150 nan 0.000 0.490 21 A N 2.231 125.089 122.820 0.064 0.000 2.540 21 A HA 0.406 4.730 4.320 0.007 0.000 0.239 21 A C 0.581 178.208 177.584 0.071 0.000 1.061 21 A CA 0.675 52.752 52.037 0.067 0.000 0.758 21 A CB -0.213 18.816 19.000 0.050 0.000 0.991 21 A HN 1.088 nan 8.150 nan 0.000 0.502 22 D N 0.499 120.953 120.400 0.089 0.000 3.076 22 D HA -0.185 4.460 4.640 0.007 0.000 0.218 22 D C 1.114 177.466 176.300 0.086 0.000 1.156 22 D CA 1.685 55.738 54.000 0.088 0.000 0.921 22 D CB -1.499 39.337 40.800 0.059 0.000 1.113 22 D HN 0.907 nan 8.370 nan 0.000 0.418 23 S N -1.099 114.666 115.700 0.108 0.000 2.511 23 S HA 0.097 4.571 4.470 0.007 0.000 0.214 23 S C 0.575 175.236 174.600 0.101 0.000 0.997 23 S CA -0.542 57.708 58.200 0.083 0.000 0.908 23 S CB 0.171 63.415 63.200 0.074 0.000 0.803 23 S HN 0.244 nan 8.310 nan 0.000 0.504 24 F N 3.834 123.799 119.950 0.025 0.000 2.518 24 F HA 0.463 4.994 4.527 0.007 0.000 0.359 24 F C 0.143 175.914 175.800 -0.049 0.000 1.118 24 F CA -0.060 57.951 58.000 0.018 0.000 1.287 24 F CB 0.450 39.469 39.000 0.032 0.000 1.132 24 F HN 0.179 nan 8.300 nan 0.000 0.587 25 N N 5.285 123.322 118.700 -1.104 0.000 2.549 25 N HA 0.002 4.746 4.740 0.007 0.000 0.290 25 N C 0.208 174.921 175.510 -1.329 0.000 1.122 25 N CA -0.536 51.958 53.050 -0.926 0.000 0.885 25 N CB 0.701 38.885 38.487 -0.505 0.000 1.455 25 N HN 0.755 nan 8.380 nan 0.000 0.521 26 Y N 3.612 123.099 120.300 -1.356 0.000 2.207 26 Y HA -0.084 4.471 4.550 0.008 0.000 0.287 26 Y C 2.020 177.302 175.900 -1.030 0.000 1.156 26 Y CA 1.603 58.847 58.100 -1.427 0.000 1.182 26 Y CB -0.050 37.397 38.460 -1.688 0.000 0.979 26 Y HN 0.492 nan 8.280 nan 0.000 0.521 27 K N 0.614 120.017 120.400 -1.661 0.000 2.001 27 K HA -0.129 4.195 4.320 0.007 0.000 0.208 27 K C 2.262 178.573 176.600 -0.482 0.000 1.048 27 K CA 1.688 57.306 56.287 -1.115 0.000 0.932 27 K CB -0.272 31.623 32.500 -1.007 0.000 0.715 27 K HN 0.389 nan 8.250 nan 0.000 0.437 28 S N 0.464 115.905 115.700 -0.432 0.000 2.368 28 S HA -0.151 4.323 4.470 0.007 0.000 0.225 28 S C 1.604 176.126 174.600 -0.130 0.000 1.030 28 S CA 1.306 59.361 58.200 -0.242 0.000 0.999 28 S CB -0.432 62.628 63.200 -0.234 0.000 0.844 28 S HN 0.334 nan 8.310 nan 0.000 0.459 29 F N 1.555 121.340 119.950 -0.275 0.000 2.075 29 F HA -0.119 4.412 4.527 0.007 0.000 0.297 29 F C 1.896 177.826 175.800 0.216 0.000 1.113 29 F CA 1.420 59.402 58.000 -0.030 0.000 1.218 29 F CB -0.265 38.754 39.000 0.032 0.000 0.984 29 F HN 0.087 nan 8.300 nan 0.000 0.472 30 F N 0.084 120.181 119.950 0.246 0.000 2.161 30 F HA -0.206 4.325 4.527 0.007 0.000 0.300 30 F C 2.959 178.790 175.800 0.051 0.000 1.089 30 F CA 1.279 59.406 58.000 0.212 0.000 1.282 30 F CB -1.740 37.366 39.000 0.175 0.000 1.010 30 F HN 0.106 nan 8.300 nan 0.000 0.485 31 S N -0.686 115.111 115.700 0.162 0.000 2.345 31 S HA -0.158 4.316 4.470 0.007 0.000 0.220 31 S C 2.162 176.753 174.600 -0.014 0.000 1.031 31 S CA 2.017 60.242 58.200 0.041 0.000 0.996 31 S CB -0.602 62.583 63.200 -0.026 0.000 0.882 31 S HN 0.357 nan 8.310 nan 0.000 0.445 32 T N 1.362 115.872 114.554 -0.073 0.000 2.708 32 T HA -0.045 4.309 4.350 0.007 0.000 0.266 32 T C 1.728 176.336 174.700 -0.153 0.000 1.037 32 T CA 1.419 63.439 62.100 -0.133 0.000 1.146 32 T CB -0.662 68.082 68.868 -0.206 0.000 0.865 32 T HN 0.261 nan 8.240 nan 0.000 0.435 33 V N 0.408 120.204 119.914 -0.196 0.000 3.141 33 V HA 0.172 4.296 4.120 0.007 0.000 0.265 33 V C 1.787 177.862 176.094 -0.032 0.000 1.126 33 V CA 1.548 63.741 62.300 -0.178 0.000 1.141 33 V CB -0.747 30.950 31.823 -0.210 0.000 0.743 33 V HN 0.812 nan 8.190 nan 0.000 0.492 34 G N -0.690 108.109 108.800 -0.001 0.000 2.157 34 G HA2 -0.266 3.698 3.960 0.007 0.000 0.239 34 G HA3 -0.266 3.698 3.960 0.007 0.000 0.239 34 G C 0.609 175.534 174.900 0.042 0.000 0.982 34 G CA 0.449 45.560 45.100 0.019 0.000 0.650 34 G HN 0.483 nan 8.290 nan 0.000 0.527 35 L N 2.075 123.334 121.223 0.059 0.000 2.217 35 L HA 0.165 4.509 4.340 0.007 0.000 0.211 35 L C 2.786 179.670 176.870 0.023 0.000 1.107 35 L CA 2.864 57.722 54.840 0.031 0.000 0.783 35 L CB -0.449 41.575 42.059 -0.059 0.000 0.919 35 L HN 0.667 nan 8.230 nan 0.000 0.442 36 S N -1.981 113.757 115.700 0.064 0.000 2.507 36 S HA -0.086 4.388 4.470 0.007 0.000 0.235 36 S C 1.576 176.203 174.600 0.044 0.000 0.988 36 S CA 0.804 59.048 58.200 0.074 0.000 0.944 36 S CB -0.725 62.535 63.200 0.101 0.000 0.762 36 S HN 0.614 nan 8.310 nan 0.000 0.526 37 S N -0.575 115.146 115.700 0.034 0.000 2.578 37 S HA 0.363 4.837 4.470 0.007 0.000 0.231 37 S C 0.301 174.917 174.600 0.027 0.000 0.994 37 S CA -0.786 57.430 58.200 0.027 0.000 0.956 37 S CB 0.207 63.420 63.200 0.021 0.000 0.870 37 S HN 0.119 nan 8.310 nan 0.000 0.494 38 K N 2.942 123.361 120.400 0.031 0.000 2.102 38 K HA 0.329 4.654 4.320 0.007 0.000 0.244 38 K C 0.753 177.373 176.600 0.034 0.000 1.021 38 K CA 0.006 56.315 56.287 0.036 0.000 0.913 38 K CB 0.337 32.866 32.500 0.049 0.000 1.062 38 K HN 0.455 nan 8.250 nan 0.000 0.485 39 T N -1.989 112.586 114.554 0.035 0.000 2.828 39 T HA 0.149 4.504 4.350 0.007 0.000 0.290 39 T C -1.794 172.929 174.700 0.039 0.000 1.019 39 T CA -1.439 60.679 62.100 0.031 0.000 1.031 39 T CB 0.776 69.660 68.868 0.028 0.000 1.001 39 T HN 0.131 nan 8.240 nan 0.000 0.531 40 P HA -0.061 nan 4.420 nan 0.000 0.215 40 P C 1.054 178.379 177.300 0.042 0.000 1.153 40 P CA 1.016 64.136 63.100 0.034 0.000 0.853 40 P CB 0.009 31.720 31.700 0.019 0.000 0.788 41 D N -0.979 119.442 120.400 0.033 0.000 2.178 41 D HA -0.133 4.512 4.640 0.007 0.000 0.202 41 D C 2.072 178.402 176.300 0.050 0.000 0.974 41 D CA 0.986 55.006 54.000 0.034 0.000 0.841 41 D CB -0.481 40.333 40.800 0.023 0.000 0.953 41 D HN 0.303 nan 8.370 nan 0.000 0.478 42 Q N -0.054 119.779 119.800 0.055 0.000 2.119 42 Q HA -0.035 4.310 4.340 0.007 0.000 0.201 42 Q C 2.363 178.427 176.000 0.105 0.000 0.972 42 Q CA 0.647 56.491 55.803 0.068 0.000 0.847 42 Q CB 0.097 28.871 28.738 0.060 0.000 0.903 42 Q HN 0.337 nan 8.270 nan 0.000 0.433 43 I N 0.697 121.340 120.570 0.122 0.000 2.353 43 I HA -0.248 3.926 4.170 0.007 0.000 0.248 43 I C 2.769 179.047 176.117 0.267 0.000 1.119 43 I CA 1.346 62.773 61.300 0.212 0.000 1.417 43 I CB -0.375 37.728 38.000 0.172 0.000 1.078 43 I HN 0.144 nan 8.210 nan 0.000 0.421 44 K N 1.077 121.571 120.400 0.158 0.000 2.097 44 K HA -0.201 4.123 4.320 0.007 0.000 0.206 44 K C 2.101 178.786 176.600 0.143 0.000 1.049 44 K CA 1.621 57.980 56.287 0.121 0.000 0.933 44 K CB -0.692 31.829 32.500 0.034 0.000 0.717 44 K HN 0.287 nan 8.250 nan 0.000 0.442 45 K N 0.197 120.661 120.400 0.106 0.000 2.057 45 K HA -0.055 4.269 4.320 0.007 0.000 0.206 45 K C 2.093 178.734 176.600 0.069 0.000 1.050 45 K CA 1.327 57.659 56.287 0.074 0.000 0.935 45 K CB -0.281 32.251 32.500 0.054 0.000 0.715 45 K HN 0.195 nan 8.250 nan 0.000 0.439 46 V N 1.219 121.200 119.914 0.111 0.000 2.427 46 V HA -0.229 3.895 4.120 0.007 0.000 0.248 46 V C 2.018 178.102 176.094 -0.016 0.000 1.051 46 V CA 1.695 64.050 62.300 0.092 0.000 1.048 46 V CB -0.560 31.389 31.823 0.210 0.000 0.666 46 V HN 0.304 nan 8.190 nan 0.000 0.456 47 F N 2.058 121.899 119.950 -0.182 0.000 2.095 47 F HA -0.119 4.410 4.527 0.004 0.000 0.298 47 F C 2.213 177.850 175.800 -0.272 0.000 1.104 47 F CA 1.849 59.584 58.000 -0.440 0.000 1.232 47 F CB -0.791 37.993 39.000 -0.359 0.000 0.987 47 F HN 0.165 nan 8.300 nan 0.000 0.475 48 G N 0.520 109.309 108.800 -0.019 0.000 2.450 48 G HA2 -0.243 3.722 3.960 0.007 0.000 0.220 48 G HA3 -0.243 3.722 3.960 0.007 0.000 0.220 48 G C 1.729 176.512 174.900 -0.195 0.000 1.130 48 G CA 1.311 46.358 45.100 -0.088 0.000 0.760 48 G HN 0.504 nan 8.290 nan 0.000 0.557 49 I N 0.138 120.594 120.570 -0.190 0.000 2.277 49 I HA -0.013 4.161 4.170 0.007 0.000 0.243 49 I C 2.579 178.535 176.117 -0.269 0.000 1.094 49 I CA 0.418 61.600 61.300 -0.196 0.000 1.393 49 I CB -0.159 37.745 38.000 -0.161 0.000 1.078 49 I HN 0.097 nan 8.210 nan 0.000 0.417 50 L N 0.204 121.227 121.223 -0.334 0.000 2.127 50 L HA -0.189 4.155 4.340 0.007 0.000 0.211 50 L C 0.985 177.620 176.870 -0.392 0.000 1.089 50 L CA 0.767 55.405 54.840 -0.337 0.000 0.757 50 L CB -0.770 41.094 42.059 -0.325 0.000 0.899 50 L HN 0.248 nan 8.230 nan 0.000 0.434 51 D N 0.560 120.632 120.400 -0.548 0.000 2.540 51 D HA -0.059 4.585 4.640 0.007 0.000 0.237 51 D C 1.400 177.547 176.300 -0.255 0.000 1.181 51 D CA 0.162 53.888 54.000 -0.457 0.000 1.119 51 D CB 0.496 40.964 40.800 -0.553 0.000 1.119 51 D HN 0.124 nan 8.370 nan 0.000 0.498 52 Q N 1.329 121.008 119.800 -0.201 0.000 2.124 52 Q HA -0.148 4.196 4.340 0.007 0.000 0.202 52 Q C 0.891 176.827 176.000 -0.106 0.000 0.977 52 Q CA 1.385 57.101 55.803 -0.146 0.000 0.850 52 Q CB 0.041 28.703 28.738 -0.126 0.000 0.901 52 Q HN 0.660 nan 8.270 nan 0.000 0.429 53 D N -0.878 119.468 120.400 -0.089 0.000 2.340 53 D HA -0.017 4.627 4.640 0.007 0.000 0.217 53 D C -0.208 176.063 176.300 -0.049 0.000 1.081 53 D CA -0.062 53.902 54.000 -0.059 0.000 0.842 53 D CB 0.184 40.959 40.800 -0.042 0.000 0.934 53 D HN -0.161 nan 8.370 nan 0.000 0.511 54 K N 0.253 120.611 120.400 -0.069 0.000 3.077 54 K HA -0.172 4.152 4.320 0.007 0.000 0.264 54 K C 0.975 177.566 176.600 -0.014 0.000 1.008 54 K CA 0.924 57.179 56.287 -0.053 0.000 0.740 54 K CB -2.776 29.698 32.500 -0.043 0.000 1.273 54 K HN 0.494 nan 8.250 nan 0.000 0.477 55 S N -1.597 114.107 115.700 0.008 0.000 2.527 55 S HA 0.203 4.677 4.470 0.007 0.000 0.222 55 S C 1.474 176.155 174.600 0.135 0.000 0.985 55 S CA 1.047 59.293 58.200 0.077 0.000 0.921 55 S CB 0.579 63.840 63.200 0.102 0.000 0.772 55 S HN 1.025 nan 8.310 nan 0.000 0.529 56 G N -0.190 108.638 108.800 0.047 0.000 2.179 56 G HA2 -0.140 3.825 3.960 0.007 0.000 0.220 56 G HA3 -0.140 3.825 3.960 0.007 0.000 0.220 56 G C -0.127 174.568 174.900 -0.342 0.000 0.990 56 G CA -0.016 45.021 45.100 -0.104 0.000 0.646 56 G HN 0.507 nan 8.290 nan 0.000 0.517 57 F N -0.368 119.663 119.950 0.135 0.000 2.626 57 F HA 0.673 5.200 4.527 -0.001 0.000 0.311 57 F C 0.238 176.016 175.800 -0.037 0.000 1.088 57 F CA -1.189 56.925 58.000 0.189 0.000 0.949 57 F CB 1.437 40.501 39.000 0.106 0.000 1.322 57 F HN -0.077 nan 8.300 nan 0.000 0.461 58 I N 2.142 122.793 120.570 0.134 0.000 2.291 58 I HA 0.244 4.419 4.170 0.007 0.000 0.290 58 I C -0.325 175.790 176.117 -0.004 0.000 1.050 58 I CA -0.382 60.872 61.300 -0.078 0.000 1.245 58 I CB 0.671 38.553 38.000 -0.196 0.000 1.405 58 I HN 0.548 nan 8.210 nan 0.000 0.478 59 E N 3.759 123.947 120.200 -0.021 0.000 2.376 59 E HA 0.033 4.387 4.350 0.007 0.000 0.254 59 E C 1.054 177.614 176.600 -0.067 0.000 1.213 59 E CA -0.226 56.156 56.400 -0.030 0.000 0.945 59 E CB 0.707 30.392 29.700 -0.026 0.000 1.057 59 E HN 0.535 nan 8.360 nan 0.000 0.479 60 E N 0.772 120.937 120.200 -0.059 0.000 2.085 60 E HA -0.303 4.052 4.350 0.007 0.000 0.194 60 E C 1.466 178.026 176.600 -0.066 0.000 0.994 60 E CA 1.758 58.117 56.400 -0.068 0.000 0.801 60 E CB 0.110 29.783 29.700 -0.044 0.000 0.743 60 E HN 0.565 nan 8.360 nan 0.000 0.453 61 E N 0.673 120.842 120.200 -0.051 0.000 2.153 61 E HA -0.204 4.150 4.350 0.007 0.000 0.194 61 E C 1.690 178.260 176.600 -0.050 0.000 0.988 61 E CA 1.629 58.003 56.400 -0.043 0.000 0.811 61 E CB -0.293 29.386 29.700 -0.035 0.000 0.746 61 E HN 0.394 nan 8.360 nan 0.000 0.466 62 E N 0.411 120.570 120.200 -0.068 0.000 2.274 62 E HA -0.030 4.325 4.350 0.007 0.000 0.194 62 E C 1.982 178.544 176.600 -0.063 0.000 0.996 62 E CA 0.651 57.007 56.400 -0.074 0.000 0.840 62 E CB -0.064 29.572 29.700 -0.106 0.000 0.772 62 E HN 0.346 nan 8.360 nan 0.000 0.491 63 L N 0.407 121.551 121.223 -0.130 0.000 2.095 63 L HA -0.153 4.191 4.340 0.007 0.000 0.204 63 L C 2.674 179.516 176.870 -0.046 0.000 1.080 63 L CA 0.988 55.697 54.840 -0.219 0.000 0.759 63 L CB -0.212 41.585 42.059 -0.437 0.000 0.914 63 L HN 0.114 nan 8.230 nan 0.000 0.439 64 Q N 0.421 120.198 119.800 -0.038 0.000 2.170 64 Q HA -0.127 4.217 4.340 0.007 0.000 0.203 64 Q C 1.617 177.619 176.000 0.004 0.000 0.976 64 Q CA 1.165 56.961 55.803 -0.013 0.000 0.858 64 Q CB 0.131 28.860 28.738 -0.015 0.000 0.907 64 Q HN 0.484 nan 8.270 nan 0.000 0.433 65 L N 0.462 121.691 121.223 0.010 0.000 2.791 65 L HA 0.116 4.460 4.340 0.007 0.000 0.239 65 L C 0.977 177.870 176.870 0.038 0.000 1.203 65 L CA -0.476 54.369 54.840 0.008 0.000 1.002 65 L CB -0.150 41.896 42.059 -0.021 0.000 1.295 65 L HN 0.262 nan 8.230 nan 0.000 0.504 66 F N 1.303 121.211 119.950 -0.070 0.000 2.120 66 F HA -0.256 4.274 4.527 0.006 0.000 0.300 66 F C 1.896 177.746 175.800 0.084 0.000 1.095 66 F CA 1.771 59.767 58.000 -0.006 0.000 1.249 66 F CB -0.018 39.016 39.000 0.057 0.000 0.995 66 F HN 0.051 nan 8.300 nan 0.000 0.480 67 L N 0.008 121.225 121.223 -0.009 0.000 2.362 67 L HA -0.162 4.182 4.340 0.007 0.000 0.219 67 L C 2.221 179.131 176.870 0.067 0.000 1.134 67 L CA 0.673 55.549 54.840 0.060 0.000 0.807 67 L CB -0.753 41.364 42.059 0.095 0.000 0.927 67 L HN 0.014 nan 8.230 nan 0.000 0.447 68 K N 0.284 120.663 120.400 -0.035 0.000 2.280 68 K HA -0.081 4.243 4.320 0.007 0.000 0.202 68 K C 1.559 178.068 176.600 -0.152 0.000 1.047 68 K CA 0.713 56.965 56.287 -0.059 0.000 0.942 68 K CB -0.410 32.054 32.500 -0.061 0.000 0.739 68 K HN 0.431 nan 8.250 nan 0.000 0.457 69 N N 0.045 118.543 118.700 -0.337 0.000 2.381 69 N HA -0.082 4.663 4.740 0.007 0.000 0.182 69 N C 1.296 176.414 175.510 -0.653 0.000 1.025 69 N CA 0.961 53.656 53.050 -0.591 0.000 0.888 69 N CB -0.033 37.886 38.487 -0.947 0.000 0.965 69 N HN 0.212 nan 8.380 nan 0.000 0.438 70 F N -0.724 119.168 119.950 -0.097 0.000 2.653 70 F HA 0.274 4.806 4.527 0.008 0.000 0.288 70 F C 0.903 176.700 175.800 -0.006 0.000 1.121 70 F CA -0.186 57.799 58.000 -0.025 0.000 1.384 70 F CB 0.432 39.453 39.000 0.036 0.000 1.115 70 F HN -0.269 nan 8.300 nan 0.000 0.599 71 S N -0.684 115.098 115.700 0.136 0.000 2.584 71 S HA 0.245 4.719 4.470 0.007 0.000 0.280 71 S C 0.590 175.213 174.600 0.037 0.000 1.162 71 S CA -0.248 57.998 58.200 0.077 0.000 0.951 71 S CB 0.911 64.169 63.200 0.097 0.000 1.108 71 S HN 0.129 nan 8.310 nan 0.000 0.464 72 S N 2.955 118.662 115.700 0.012 0.000 2.537 72 S HA -0.008 4.466 4.470 0.007 0.000 0.240 72 S C 1.196 175.803 174.600 0.012 0.000 0.981 72 S CA 1.090 59.290 58.200 0.000 0.000 0.948 72 S CB -0.191 63.004 63.200 -0.009 0.000 0.759 72 S HN 0.516 nan 8.310 nan 0.000 0.531 73 S N 0.969 116.685 115.700 0.026 0.000 2.540 73 S HA 0.570 5.045 4.470 0.007 0.000 0.218 73 S C 0.888 175.512 174.600 0.040 0.000 0.977 73 S CA 0.032 58.249 58.200 0.029 0.000 0.918 73 S CB 0.095 63.312 63.200 0.029 0.000 0.806 73 S HN 0.765 nan 8.310 nan 0.000 0.496 74 A N 2.673 125.525 122.820 0.053 0.000 2.425 74 A HA 0.418 4.742 4.320 0.007 0.000 0.242 74 A C 0.633 178.249 177.584 0.053 0.000 1.077 74 A CA -0.511 51.568 52.037 0.070 0.000 0.781 74 A CB 0.120 19.183 19.000 0.104 0.000 1.020 74 A HN 0.612 nan 8.150 nan 0.000 0.494 75 R N 0.775 121.310 120.500 0.058 0.000 2.641 75 R HA 0.441 4.785 4.340 0.007 0.000 0.269 75 R C -0.816 175.503 176.300 0.031 0.000 1.074 75 R CA -0.673 55.453 56.100 0.043 0.000 1.133 75 R CB 0.179 30.509 30.300 0.050 0.000 1.029 75 R HN 0.261 nan 8.270 nan 0.000 0.488 76 V N 3.861 123.787 119.914 0.020 0.000 2.715 76 V HA 0.068 4.193 4.120 0.007 0.000 0.299 76 V C 0.945 177.042 176.094 0.006 0.000 1.054 76 V CA -0.356 61.949 62.300 0.009 0.000 1.077 76 V CB 0.767 32.594 31.823 0.007 0.000 0.972 76 V HN 0.556 nan 8.190 nan 0.000 0.484 77 L N 3.958 125.173 121.223 -0.014 0.000 2.452 77 L HA 0.250 4.594 4.340 0.007 0.000 0.267 77 L C 1.138 178.014 176.870 0.010 0.000 1.188 77 L CA -0.178 54.648 54.840 -0.023 0.000 0.821 77 L CB 0.883 42.891 42.059 -0.085 0.000 1.102 77 L HN 0.889 nan 8.230 nan 0.000 0.470 78 T N -1.345 113.228 114.554 0.031 0.000 2.802 78 T HA 0.041 4.395 4.350 0.007 0.000 0.305 78 T C 1.195 175.917 174.700 0.037 0.000 1.053 78 T CA -0.512 61.610 62.100 0.036 0.000 1.058 78 T CB 1.082 69.979 68.868 0.048 0.000 0.988 78 T HN 0.581 nan 8.240 nan 0.000 0.539 79 S N 1.014 116.733 115.700 0.032 0.000 2.382 79 S HA -0.066 4.409 4.470 0.007 0.000 0.228 79 S C 2.461 177.088 174.600 0.045 0.000 1.027 79 S CA 1.046 59.265 58.200 0.031 0.000 0.991 79 S CB -0.968 62.246 63.200 0.023 0.000 0.823 79 S HN 0.885 nan 8.310 nan 0.000 0.469 80 A N 1.534 124.384 122.820 0.050 0.000 1.877 80 A HA -0.147 4.177 4.320 0.007 0.000 0.216 80 A C 1.988 179.625 177.584 0.089 0.000 1.186 80 A CA 1.509 53.582 52.037 0.060 0.000 0.620 80 A CB -0.563 18.469 19.000 0.054 0.000 0.822 80 A HN 0.544 nan 8.150 nan 0.000 0.443 81 E N -0.837 119.427 120.200 0.106 0.000 2.077 81 E HA -0.127 4.227 4.350 0.007 0.000 0.193 81 E C 2.070 178.783 176.600 0.189 0.000 0.989 81 E CA 1.623 58.124 56.400 0.170 0.000 0.800 81 E CB -0.292 29.512 29.700 0.174 0.000 0.746 81 E HN 0.610 nan 8.360 nan 0.000 0.452 82 T N 1.250 115.876 114.554 0.120 0.000 2.777 82 T HA -0.101 4.254 4.350 0.007 0.000 0.266 82 T C 1.664 176.431 174.700 0.111 0.000 1.040 82 T CA 0.861 63.026 62.100 0.108 0.000 1.141 82 T CB 0.003 68.895 68.868 0.039 0.000 0.868 82 T HN 0.007 nan 8.240 nan 0.000 0.444 83 K N 1.547 121.999 120.400 0.087 0.000 2.097 83 K HA 0.133 4.457 4.320 0.007 0.000 0.205 83 K C 2.625 179.285 176.600 0.099 0.000 1.050 83 K CA 1.168 57.498 56.287 0.071 0.000 0.938 83 K CB -0.721 31.809 32.500 0.051 0.000 0.718 83 K HN 0.362 nan 8.250 nan 0.000 0.442 84 A N 1.382 124.279 122.820 0.128 0.000 1.877 84 A HA -0.179 4.145 4.320 0.007 0.000 0.216 84 A C 2.084 179.788 177.584 0.200 0.000 1.186 84 A CA 1.200 53.322 52.037 0.140 0.000 0.620 84 A CB -0.699 18.382 19.000 0.135 0.000 0.822 84 A HN 0.223 nan 8.150 nan 0.000 0.443 85 F N 0.206 120.193 119.950 0.061 0.000 2.095 85 F HA -0.152 4.381 4.527 0.009 0.000 0.298 85 F C 1.965 177.714 175.800 -0.085 0.000 1.104 85 F CA 1.550 59.547 58.000 -0.005 0.000 1.232 85 F CB -0.752 38.259 39.000 0.018 0.000 0.987 85 F HN 0.221 nan 8.300 nan 0.000 0.475 86 L N 0.476 121.792 121.223 0.156 0.000 2.056 86 L HA 0.028 4.372 4.340 0.007 0.000 0.207 86 L C 2.395 179.286 176.870 0.036 0.000 1.078 86 L CA 2.022 56.876 54.840 0.023 0.000 0.749 86 L CB -1.280 40.775 42.059 -0.006 0.000 0.901 86 L HN 0.082 nan 8.230 nan 0.000 0.433 87 A N -0.440 122.412 122.820 0.054 0.000 1.933 87 A HA -0.075 4.249 4.320 0.007 0.000 0.218 87 A C 2.422 180.022 177.584 0.026 0.000 1.175 87 A CA 1.648 53.708 52.037 0.039 0.000 0.628 87 A CB -1.056 17.971 19.000 0.046 0.000 0.814 87 A HN 0.567 nan 8.150 nan 0.000 0.444 88 A N -0.936 121.893 122.820 0.015 0.000 1.929 88 A HA 0.228 4.552 4.320 0.007 0.000 0.216 88 A C 2.253 179.796 177.584 -0.068 0.000 1.176 88 A CA 1.782 53.794 52.037 -0.041 0.000 0.628 88 A CB -0.876 18.030 19.000 -0.158 0.000 0.816 88 A HN 0.660 nan 8.150 nan 0.000 0.444 89 G N -1.122 107.652 108.800 -0.044 0.000 2.576 89 G HA2 0.049 4.013 3.960 0.007 0.000 0.210 89 G HA3 0.049 4.013 3.960 0.007 0.000 0.210 89 G C 0.352 175.275 174.900 0.038 0.000 1.143 89 G CA 0.699 45.799 45.100 -0.001 0.000 0.819 89 G HN 0.402 nan 8.290 nan 0.000 0.534 90 D N 1.605 122.023 120.400 0.030 0.000 2.545 90 D HA 0.150 4.794 4.640 0.007 0.000 0.227 90 D C 1.986 178.302 176.300 0.028 0.000 1.150 90 D CA 0.297 54.317 54.000 0.034 0.000 1.046 90 D CB 0.302 41.112 40.800 0.017 0.000 1.098 90 D HN 0.206 nan 8.370 nan 0.000 0.502 91 T N -0.749 113.825 114.554 0.035 0.000 3.055 91 T HA -0.159 4.196 4.350 0.007 0.000 0.265 91 T C 1.129 175.842 174.700 0.023 0.000 1.111 91 T CA 0.770 62.886 62.100 0.027 0.000 1.118 91 T CB -0.023 68.863 68.868 0.030 0.000 0.909 91 T HN 0.314 nan 8.240 nan 0.000 0.501 92 D N 0.683 121.098 120.400 0.025 0.000 2.349 92 D HA 0.241 4.885 4.640 0.007 0.000 0.214 92 D C 1.530 177.832 176.300 0.003 0.000 1.063 92 D CA 0.289 54.298 54.000 0.015 0.000 0.847 92 D CB -0.750 40.062 40.800 0.020 0.000 0.933 92 D HN 0.480 nan 8.370 nan 0.000 0.513 93 G N 1.843 110.644 108.800 0.003 0.000 2.221 93 G HA2 -0.296 3.668 3.960 0.007 0.000 0.265 93 G HA3 -0.296 3.668 3.960 0.007 0.000 0.265 93 G C 0.456 175.344 174.900 -0.020 0.000 1.041 93 G CA 0.562 45.659 45.100 -0.006 0.000 0.807 93 G HN 0.577 nan 8.290 nan 0.000 0.502 94 D N -0.991 119.390 120.400 -0.033 0.000 2.349 94 D HA 0.363 5.007 4.640 0.007 0.000 0.214 94 D C 1.757 178.016 176.300 -0.067 0.000 1.063 94 D CA 0.474 54.437 54.000 -0.061 0.000 0.847 94 D CB -0.417 40.323 40.800 -0.099 0.000 0.933 94 D HN 1.506 nan 8.370 nan 0.000 0.513 95 G N 0.639 109.413 108.800 -0.044 0.000 2.175 95 G HA2 -0.276 3.689 3.960 0.007 0.000 0.244 95 G HA3 -0.276 3.689 3.960 0.007 0.000 0.244 95 G C 0.213 175.088 174.900 -0.041 0.000 0.982 95 G CA 0.494 45.570 45.100 -0.040 0.000 0.641 95 G HN 0.755 nan 8.290 nan 0.000 0.527 96 K N -0.982 119.395 120.400 -0.039 0.000 2.213 96 K HA 0.869 5.193 4.320 0.007 0.000 0.254 96 K C -0.983 175.669 176.600 0.086 0.000 1.062 96 K CA -1.323 54.965 56.287 0.001 0.000 0.884 96 K CB 1.613 34.101 32.500 -0.020 0.000 1.437 96 K HN 0.178 nan 8.250 nan 0.000 0.464 97 I N 1.292 121.984 120.570 0.203 0.000 2.439 97 I HA 0.307 4.481 4.170 0.007 0.000 0.283 97 I C 0.053 176.487 176.117 0.529 0.000 1.023 97 I CA -0.802 60.677 61.300 0.298 0.000 1.100 97 I CB 1.897 40.042 38.000 0.241 0.000 1.238 97 I HN 0.877 nan 8.210 nan 0.000 0.445 98 G N 3.352 112.438 108.800 0.476 0.000 2.580 98 G HA2 0.311 4.275 3.960 0.007 0.000 0.278 98 G HA3 0.311 4.275 3.960 0.007 0.000 0.278 98 G C 0.817 175.568 174.900 -0.247 0.000 1.212 98 G CA -0.393 44.838 45.100 0.219 0.000 0.939 98 G HN 0.414 nan 8.290 nan 0.000 0.513 99 V N -0.180 119.219 119.914 -0.859 0.000 2.515 99 V HA -0.093 4.031 4.120 0.007 0.000 0.250 99 V C 2.625 178.499 176.094 -0.366 0.000 1.058 99 V CA 2.649 64.237 62.300 -1.186 0.000 1.064 99 V CB -0.504 30.638 31.823 -1.135 0.000 0.675 99 V HN 0.785 nan 8.190 nan 0.000 0.461 100 E N 0.177 120.255 120.200 -0.203 0.000 2.072 100 E HA -0.209 4.145 4.350 0.007 0.000 0.191 100 E C 2.160 178.764 176.600 0.006 0.000 0.985 100 E CA 1.737 58.097 56.400 -0.066 0.000 0.801 100 E CB -0.227 29.452 29.700 -0.035 0.000 0.750 100 E HN 0.707 nan 8.360 nan 0.000 0.452 101 E N -0.362 119.866 120.200 0.046 0.000 2.110 101 E HA -0.165 4.189 4.350 0.007 0.000 0.193 101 E C 1.712 178.405 176.600 0.156 0.000 0.988 101 E CA 0.691 57.151 56.400 0.099 0.000 0.804 101 E CB -0.162 29.618 29.700 0.132 0.000 0.745 101 E HN 0.192 nan 8.360 nan 0.000 0.458 102 F N 1.964 121.944 119.950 0.049 0.000 2.134 102 F HA -0.203 4.329 4.527 0.008 0.000 0.299 102 F C 2.179 178.057 175.800 0.130 0.000 1.097 102 F CA 1.589 59.681 58.000 0.154 0.000 1.264 102 F CB -0.049 39.107 39.000 0.259 0.000 1.001 102 F HN -0.065 nan 8.300 nan 0.000 0.479 103 Q N -0.514 119.334 119.800 0.080 0.000 2.084 103 Q HA -0.176 4.169 4.340 0.007 0.000 0.202 103 Q C 2.378 178.366 176.000 -0.020 0.000 0.978 103 Q CA 1.925 57.727 55.803 -0.001 0.000 0.844 103 Q CB -0.332 28.420 28.738 0.024 0.000 0.898 103 Q HN 0.335 nan 8.270 nan 0.000 0.426 104 S N 0.981 116.686 115.700 0.008 0.000 2.356 104 S HA -0.146 4.328 4.470 0.007 0.000 0.223 104 S C 1.827 176.443 174.600 0.026 0.000 1.032 104 S CA 0.942 59.154 58.200 0.019 0.000 1.005 104 S CB -0.300 62.917 63.200 0.028 0.000 0.867 104 S HN 0.244 nan 8.310 nan 0.000 0.449 105 L N 1.971 123.201 121.223 0.012 0.000 2.042 105 L HA -0.061 4.283 4.340 0.007 0.000 0.210 105 L C 2.173 179.131 176.870 0.147 0.000 1.076 105 L CA 1.577 56.432 54.840 0.026 0.000 0.749 105 L CB -0.686 41.364 42.059 -0.015 0.000 0.893 105 L HN 0.132 nan 8.230 nan 0.000 0.432 106 V N -0.725 119.213 119.914 0.040 0.000 2.407 106 V HA -0.257 3.867 4.120 0.007 0.000 0.248 106 V C 2.447 178.624 176.094 0.138 0.000 1.055 106 V CA 1.937 64.309 62.300 0.120 0.000 1.049 106 V CB -0.629 31.078 31.823 -0.194 0.000 0.662 106 V HN 0.383 nan 8.190 nan 0.000 0.455 107 K N -0.994 119.448 120.400 0.071 0.000 2.374 107 K HA 0.512 4.836 4.320 0.007 0.000 0.196 107 K C 0.721 177.360 176.600 0.066 0.000 1.023 107 K CA 0.383 56.706 56.287 0.060 0.000 1.103 107 K CB 0.422 32.942 32.500 0.033 0.000 0.848 107 K HN 0.625 nan 8.250 nan 0.000 0.528 108 A N 0.000 122.873 122.820 0.089 0.000 2.254 108 A HA 0.000 4.324 4.320 0.007 0.000 0.244 108 A CA 0.000 52.086 52.037 0.082 0.000 0.836 108 A CB 0.000 19.055 19.000 0.092 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486