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 3aed_1_D DATA FIRST_RESID 35 DATA SEQUENCE SSKAASLHWT GERVVSVLLL GLLPAAYLNP CSAMDYSLAA ALTLHGHWGI DATA SEQUENCE GQVVTDYVRG DALQKAAKAG LLALSAFTFA GLCYFNYHDV GICKAVAMLW DATA SEQUENCE KL 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.596 174.600 -0.006 0.000 1.055 35 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 35 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 36 S N 2.345 118.042 115.700 -0.004 0.000 2.572 36 S HA 0.350 4.820 4.470 -0.000 0.000 0.279 36 S C 0.285 174.883 174.600 -0.003 0.000 1.341 36 S CA -0.204 57.995 58.200 -0.001 0.000 1.043 36 S CB 0.234 63.436 63.200 0.003 0.000 0.887 36 S HN 0.636 nan 8.310 nan 0.000 0.516 37 K N 3.224 123.624 120.400 0.000 0.000 2.291 37 K HA 0.611 4.930 4.320 -0.000 0.000 0.242 37 K C 0.499 177.104 176.600 0.009 0.000 1.098 37 K CA -0.550 55.736 56.287 -0.001 0.000 1.036 37 K CB 0.753 33.250 32.500 -0.004 0.000 1.655 37 K HN 0.449 nan 8.250 nan 0.000 0.432 38 A N 2.534 125.358 122.820 0.007 0.000 1.924 38 A HA 0.146 4.465 4.320 -0.000 0.000 0.211 38 A C 2.210 179.807 177.584 0.023 0.000 1.198 38 A CA 0.786 52.833 52.037 0.017 0.000 0.657 38 A CB -0.313 18.691 19.000 0.008 0.000 0.852 38 A HN 0.714 nan 8.150 nan 0.000 0.454 39 A N 0.622 123.442 122.820 0.001 0.000 1.969 39 A HA -0.050 4.269 4.320 -0.000 0.000 0.218 39 A C 2.454 180.068 177.584 0.051 0.000 1.169 39 A CA 2.168 54.205 52.037 -0.001 0.000 0.635 39 A CB -0.760 18.221 19.000 -0.032 0.000 0.810 39 A HN 0.870 nan 8.150 nan 0.000 0.445 40 S N -0.018 115.701 115.700 0.031 0.000 2.371 40 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 40 S C 1.882 176.552 174.600 0.117 0.000 1.029 40 S CA 1.231 59.457 58.200 0.043 0.000 0.978 40 S CB -0.722 62.473 63.200 -0.009 0.000 0.833 40 S HN 0.418 nan 8.310 nan 0.000 0.466 41 L N 1.095 122.367 121.223 0.081 0.000 2.131 41 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 41 L C 3.049 179.940 176.870 0.034 0.000 1.092 41 L CA 1.719 56.601 54.840 0.069 0.000 0.759 41 L CB -0.773 41.316 42.059 0.050 0.000 0.903 41 L HN 0.536 nan 8.230 nan 0.000 0.435 42 H N -0.928 118.097 119.070 -0.075 0.000 2.353 42 H HA -0.273 4.283 4.556 -0.001 0.000 0.300 42 H C 2.087 177.255 175.328 -0.268 0.000 1.090 42 H CA 2.194 58.090 56.048 -0.253 0.000 1.327 42 H CB -0.149 29.461 29.762 -0.253 0.000 1.383 42 H HN 0.479 nan 8.280 nan 0.000 0.508 43 W N 1.916 123.113 121.300 -0.172 0.000 2.355 43 W HA -0.178 4.482 4.660 -0.000 0.000 0.309 43 W C 2.398 178.809 176.519 -0.180 0.000 1.206 43 W CA 2.534 59.778 57.345 -0.169 0.000 1.284 43 W CB -0.365 29.053 29.460 -0.070 0.000 1.145 43 W HN 0.068 nan 8.180 nan 0.000 0.502 44 T N -0.280 114.369 114.554 0.159 0.000 2.788 44 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 44 T C 1.866 176.477 174.700 -0.148 0.000 1.044 44 T CA 1.622 63.745 62.100 0.038 0.000 1.139 44 T CB -1.163 67.787 68.868 0.137 0.000 0.867 44 T HN 0.376 nan 8.240 nan 0.000 0.454 45 G N 1.392 110.066 108.800 -0.210 0.000 2.440 45 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.218 45 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.218 45 G C 1.451 176.231 174.900 -0.199 0.000 1.154 45 G CA 0.687 45.662 45.100 -0.207 0.000 0.767 45 G HN 0.517 nan 8.290 nan 0.000 0.552 46 E N 0.046 119.950 120.200 -0.492 0.000 2.110 46 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 46 E C 2.774 179.260 176.600 -0.189 0.000 0.988 46 E CA 0.548 56.767 56.400 -0.302 0.000 0.804 46 E CB 0.021 29.416 29.700 -0.508 0.000 0.745 46 E HN 0.204 nan 8.360 nan 0.000 0.458 47 R N 0.301 120.583 120.500 -0.364 0.000 2.119 47 R HA -0.023 4.317 4.340 -0.000 0.000 0.222 47 R C 2.350 178.572 176.300 -0.129 0.000 1.088 47 R CA 0.530 56.447 56.100 -0.305 0.000 0.984 47 R CB -0.803 29.207 30.300 -0.484 0.000 0.884 47 R HN 0.120 nan 8.270 nan 0.000 0.447 48 V N 1.745 121.609 119.914 -0.083 0.000 2.295 48 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 48 V C 2.651 178.757 176.094 0.020 0.000 1.049 48 V CA 1.932 64.223 62.300 -0.016 0.000 1.024 48 V CB -0.706 31.123 31.823 0.010 0.000 0.648 48 V HN 0.175 nan 8.190 nan 0.000 0.447 49 V N -2.269 117.693 119.914 0.081 0.000 2.490 49 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 49 V C 2.265 178.377 176.094 0.029 0.000 1.061 49 V CA 2.216 64.571 62.300 0.093 0.000 1.064 49 V CB -1.020 30.916 31.823 0.189 0.000 0.670 49 V HN 0.458 nan 8.190 nan 0.000 0.461 50 S N 1.415 117.137 115.700 0.037 0.000 2.356 50 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 50 S C 2.050 176.602 174.600 -0.080 0.000 1.032 50 S CA 1.849 60.015 58.200 -0.057 0.000 1.005 50 S CB -0.421 62.777 63.200 -0.003 0.000 0.867 50 S HN 0.890 nan 8.310 nan 0.000 0.449 51 V N -0.176 119.708 119.914 -0.049 0.000 2.667 51 V HA 0.042 4.161 4.120 -0.000 0.000 0.252 51 V C 2.016 178.088 176.094 -0.037 0.000 1.065 51 V CA 1.053 63.328 62.300 -0.042 0.000 1.083 51 V CB -0.752 31.053 31.823 -0.030 0.000 0.692 51 V HN 0.310 nan 8.190 nan 0.000 0.468 52 L N -0.392 120.812 121.223 -0.031 0.000 2.072 52 L HA 0.101 4.441 4.340 -0.000 0.000 0.205 52 L C 2.256 179.100 176.870 -0.042 0.000 1.079 52 L CA 1.918 56.743 54.840 -0.025 0.000 0.752 52 L CB -0.561 41.492 42.059 -0.010 0.000 0.906 52 L HN 0.369 nan 8.230 nan 0.000 0.436 53 L N -1.322 119.855 121.223 -0.076 0.000 2.217 53 L HA -0.109 4.230 4.340 -0.000 0.000 0.211 53 L C 2.156 178.967 176.870 -0.099 0.000 1.107 53 L CA 1.286 56.062 54.840 -0.107 0.000 0.783 53 L CB -0.500 41.435 42.059 -0.206 0.000 0.919 53 L HN 0.317 nan 8.230 nan 0.000 0.442 54 L N -0.760 120.408 121.223 -0.091 0.000 2.056 54 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 54 L C 2.283 179.125 176.870 -0.048 0.000 1.078 54 L CA 1.980 56.779 54.840 -0.069 0.000 0.749 54 L CB -1.136 40.887 42.059 -0.059 0.000 0.901 54 L HN 0.247 nan 8.230 nan 0.000 0.433 55 G N -0.835 107.943 108.800 -0.037 0.000 2.422 55 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 55 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 55 G C 1.577 176.466 174.900 -0.017 0.000 1.140 55 G CA 0.821 45.907 45.100 -0.023 0.000 0.775 55 G HN 0.402 nan 8.290 nan 0.000 0.545 56 L N -0.023 121.187 121.223 -0.022 0.000 2.109 56 L HA 0.094 4.434 4.340 -0.000 0.000 0.207 56 L C 2.801 179.664 176.870 -0.012 0.000 1.086 56 L CA 0.360 55.192 54.840 -0.013 0.000 0.760 56 L CB -0.265 41.786 42.059 -0.014 0.000 0.910 56 L HN 0.175 nan 8.230 nan 0.000 0.437 57 L N -0.251 120.956 121.223 -0.027 0.000 2.131 57 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 57 L C -0.181 176.682 176.870 -0.011 0.000 1.092 57 L CA 1.206 56.028 54.840 -0.030 0.000 0.759 57 L CB -1.754 40.273 42.059 -0.054 0.000 0.903 57 L HN 0.310 nan 8.230 nan 0.000 0.435 58 P HA 0.034 nan 4.420 nan 0.000 0.222 58 P C 1.493 178.835 177.300 0.070 0.000 1.157 58 P CA 1.019 64.127 63.100 0.013 0.000 0.816 58 P CB 0.121 31.810 31.700 -0.018 0.000 0.813 59 A N 0.483 123.326 122.820 0.039 0.000 1.972 59 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 59 A C 2.273 179.881 177.584 0.040 0.000 1.169 59 A CA 1.879 53.938 52.037 0.038 0.000 0.635 59 A CB -1.481 17.530 19.000 0.020 0.000 0.810 59 A HN 0.191 nan 8.150 nan 0.000 0.446 60 A N -1.821 121.021 122.820 0.037 0.000 2.014 60 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 60 A C 2.040 179.641 177.584 0.029 0.000 1.163 60 A CA 1.373 53.422 52.037 0.020 0.000 0.652 60 A CB -0.623 18.380 19.000 0.005 0.000 0.808 60 A HN 0.704 nan 8.150 nan 0.000 0.449 61 Y N 0.469 120.734 120.300 -0.058 0.000 2.153 61 Y HA -0.089 4.460 4.550 -0.000 0.000 0.289 61 Y C 1.920 177.795 175.900 -0.041 0.000 1.127 61 Y CA 1.892 59.954 58.100 -0.064 0.000 1.131 61 Y CB -0.211 38.206 38.460 -0.072 0.000 0.995 61 Y HN 0.196 nan 8.280 nan 0.000 0.505 62 L N -0.039 121.261 121.223 0.129 0.000 2.044 62 L HA -0.145 4.194 4.340 -0.000 0.000 0.205 62 L C 0.441 177.288 176.870 -0.037 0.000 1.075 62 L CA 1.396 56.265 54.840 0.049 0.000 0.747 62 L CB -0.484 41.642 42.059 0.112 0.000 0.903 62 L HN 0.197 nan 8.230 nan 0.000 0.435 63 N N 0.472 119.161 118.700 -0.017 0.000 2.696 63 N HA 0.209 4.948 4.740 -0.000 0.000 0.246 63 N C -2.629 172.862 175.510 -0.032 0.000 1.057 63 N CA -2.004 51.030 53.050 -0.026 0.000 0.867 63 N CB 1.108 39.592 38.487 -0.005 0.000 1.141 63 N HN -0.161 nan 8.380 nan 0.000 0.517 64 P HA 0.250 nan 4.420 nan 0.000 0.226 64 P C -0.200 177.078 177.300 -0.036 0.000 1.832 64 P CA -0.557 62.511 63.100 -0.054 0.000 1.092 64 P CB -0.340 31.305 31.700 -0.090 0.000 1.873 65 C N -0.796 118.494 119.300 -0.016 0.000 2.451 65 C HA 0.576 5.036 4.460 -0.000 0.000 0.391 65 C C 2.236 177.232 174.990 0.009 0.000 1.286 65 C CA -0.336 58.679 59.018 -0.004 0.000 1.935 65 C CB 0.953 28.697 27.740 0.007 0.000 2.188 65 C HN 0.350 nan 8.230 nan 0.000 0.523 66 S N 0.037 115.754 115.700 0.028 0.000 2.383 66 S HA -0.045 4.425 4.470 -0.000 0.000 0.227 66 S C 2.015 176.708 174.600 0.155 0.000 1.026 66 S CA 1.702 59.939 58.200 0.062 0.000 0.981 66 S CB -0.690 62.565 63.200 0.091 0.000 0.818 66 S HN 1.143 nan 8.310 nan 0.000 0.472 67 A N 0.802 123.704 122.820 0.136 0.000 1.930 67 A HA 0.022 4.341 4.320 -0.000 0.000 0.217 67 A C 2.094 179.759 177.584 0.135 0.000 1.175 67 A CA 1.670 53.801 52.037 0.158 0.000 0.627 67 A CB -0.613 18.438 19.000 0.085 0.000 0.815 67 A HN 0.581 nan 8.150 nan 0.000 0.443 68 M N -0.152 119.494 119.600 0.075 0.000 2.229 68 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 68 M C 1.198 177.522 176.300 0.039 0.000 1.063 68 M CA 1.514 56.844 55.300 0.049 0.000 1.114 68 M CB -0.389 32.224 32.600 0.022 0.000 1.387 68 M HN 0.334 nan 8.290 nan 0.000 0.420 69 D N -1.091 119.315 120.400 0.011 0.000 2.097 69 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 69 D C 1.843 178.090 176.300 -0.087 0.000 0.989 69 D CA 1.571 55.526 54.000 -0.076 0.000 0.827 69 D CB -0.296 40.394 40.800 -0.184 0.000 0.966 69 D HN 0.465 nan 8.370 nan 0.000 0.456 70 Y N 1.040 121.367 120.300 0.045 0.000 2.184 70 Y HA -0.173 4.377 4.550 -0.001 0.000 0.290 70 Y C 2.787 178.745 175.900 0.096 0.000 1.129 70 Y CA 1.427 59.562 58.100 0.058 0.000 1.144 70 Y CB -0.343 38.141 38.460 0.040 0.000 0.995 70 Y HN -0.012 nan 8.280 nan 0.000 0.513 71 S N -0.218 115.614 115.700 0.220 0.000 2.423 71 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 71 S C 1.913 176.576 174.600 0.104 0.000 1.014 71 S CA 1.116 59.402 58.200 0.144 0.000 0.965 71 S CB -0.748 62.509 63.200 0.094 0.000 0.785 71 S HN 0.358 nan 8.310 nan 0.000 0.495 72 L N 1.904 123.176 121.223 0.082 0.000 2.093 72 L HA 0.278 4.618 4.340 -0.000 0.000 0.208 72 L C 2.640 179.556 176.870 0.076 0.000 1.085 72 L CA 1.532 56.402 54.840 0.049 0.000 0.755 72 L CB -1.148 40.922 42.059 0.019 0.000 0.904 72 L HN 0.366 nan 8.230 nan 0.000 0.435 73 A N -0.857 122.034 122.820 0.118 0.000 1.968 73 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 73 A C 2.394 180.200 177.584 0.370 0.000 1.169 73 A CA 1.365 53.516 52.037 0.190 0.000 0.638 73 A CB -0.855 18.215 19.000 0.118 0.000 0.812 73 A HN 0.515 nan 8.150 nan 0.000 0.446 74 A N -0.044 122.987 122.820 0.352 0.000 1.854 74 A HA 0.244 4.564 4.320 -0.000 0.000 0.214 74 A C 2.485 180.050 177.584 -0.032 0.000 1.192 74 A CA 1.849 53.984 52.037 0.164 0.000 0.611 74 A CB -0.988 18.085 19.000 0.123 0.000 0.832 74 A HN 0.968 nan 8.150 nan 0.000 0.442 75 A N -1.026 121.800 122.820 0.010 0.000 1.929 75 A HA 0.091 4.411 4.320 -0.000 0.000 0.216 75 A C 2.085 179.670 177.584 0.002 0.000 1.176 75 A CA 1.516 53.540 52.037 -0.022 0.000 0.628 75 A CB -0.497 18.495 19.000 -0.013 0.000 0.816 75 A HN 0.442 nan 8.150 nan 0.000 0.444 76 L N 0.376 121.618 121.223 0.031 0.000 2.027 76 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 76 L C 2.884 179.797 176.870 0.071 0.000 1.074 76 L CA 2.719 57.589 54.840 0.051 0.000 0.745 76 L CB -0.756 41.332 42.059 0.049 0.000 0.898 76 L HN 0.589 nan 8.230 nan 0.000 0.433 77 T N -3.196 111.393 114.554 0.058 0.000 2.857 77 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 77 T C 2.019 176.681 174.700 -0.063 0.000 1.048 77 T CA 1.175 63.297 62.100 0.036 0.000 1.139 77 T CB -0.631 68.294 68.868 0.096 0.000 0.874 77 T HN 0.279 nan 8.240 nan 0.000 0.455 78 L N 0.287 121.404 121.223 -0.177 0.000 2.005 78 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 78 L C 2.845 179.552 176.870 -0.271 0.000 1.072 78 L CA 2.184 56.798 54.840 -0.376 0.000 0.744 78 L CB -0.489 41.263 42.059 -0.512 0.000 0.895 78 L HN 0.387 nan 8.230 nan 0.000 0.433 79 H N -0.681 118.296 119.070 -0.155 0.000 2.319 79 H HA -0.170 4.386 4.556 -0.000 0.000 0.297 79 H C 1.924 177.290 175.328 0.064 0.000 1.097 79 H CA 2.078 58.131 56.048 0.007 0.000 1.285 79 H CB -0.369 29.402 29.762 0.014 0.000 1.368 79 H HN 0.368 nan 8.280 nan 0.000 0.495 80 G N -1.334 107.508 108.800 0.069 0.000 2.422 80 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 80 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 80 G C 1.618 176.541 174.900 0.038 0.000 1.146 80 G CA 1.048 46.172 45.100 0.040 0.000 0.769 80 G HN 0.607 nan 8.290 nan 0.000 0.547 81 H N -0.854 118.185 119.070 -0.053 0.000 2.321 81 H HA -0.092 4.464 4.556 -0.000 0.000 0.300 81 H C 2.115 177.494 175.328 0.085 0.000 1.087 81 H CA 1.805 57.831 56.048 -0.035 0.000 1.319 81 H CB -0.204 29.470 29.762 -0.146 0.000 1.379 81 H HN 0.360 nan 8.280 nan 0.000 0.501 82 W N 0.835 122.078 121.300 -0.095 0.000 2.465 82 W HA 0.132 4.792 4.660 -0.000 0.000 0.268 82 W C 2.486 178.910 176.519 -0.159 0.000 1.242 82 W CA 1.093 58.361 57.345 -0.127 0.000 1.248 82 W CB -1.057 28.343 29.460 -0.100 0.000 1.118 82 W HN 0.402 nan 8.180 nan 0.000 0.587 83 G N 0.563 109.365 108.800 0.003 0.000 2.454 83 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.214 83 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.214 83 G C 1.363 176.259 174.900 -0.007 0.000 1.217 83 G CA 1.085 46.145 45.100 -0.066 0.000 0.799 83 G HN -0.030 nan 8.290 nan 0.000 0.538 84 I N 2.265 122.832 120.570 -0.004 0.000 2.335 84 I HA -0.110 4.060 4.170 -0.000 0.000 0.251 84 I C 3.021 179.140 176.117 0.003 0.000 1.129 84 I CA 1.251 62.558 61.300 0.012 0.000 1.402 84 I CB -1.705 36.306 38.000 0.018 0.000 1.069 84 I HN 0.238 nan 8.210 nan 0.000 0.424 85 G N 0.670 109.446 108.800 -0.040 0.000 2.469 85 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 85 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 85 G C 1.542 176.447 174.900 0.008 0.000 1.150 85 G CA 0.391 45.469 45.100 -0.036 0.000 0.763 85 G HN 0.370 nan 8.290 nan 0.000 0.561 86 Q N 0.065 119.882 119.800 0.027 0.000 2.119 86 Q HA -0.037 4.303 4.340 -0.000 0.000 0.201 86 Q C 3.000 179.025 176.000 0.041 0.000 0.972 86 Q CA 1.138 56.958 55.803 0.029 0.000 0.847 86 Q CB -0.520 28.237 28.738 0.032 0.000 0.903 86 Q HN 0.467 nan 8.270 nan 0.000 0.433 87 V N 0.264 120.226 119.914 0.079 0.000 2.358 87 V HA -0.176 3.943 4.120 -0.000 0.000 0.246 87 V C 2.491 178.699 176.094 0.190 0.000 1.047 87 V CA 1.222 63.628 62.300 0.176 0.000 1.035 87 V CB -0.739 31.188 31.823 0.174 0.000 0.658 87 V HN 0.063 nan 8.190 nan 0.000 0.452 88 V N 1.337 121.313 119.914 0.104 0.000 2.343 88 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 88 V C 2.823 178.950 176.094 0.055 0.000 1.051 88 V CA 2.563 64.913 62.300 0.084 0.000 1.036 88 V CB -1.160 30.690 31.823 0.045 0.000 0.654 88 V HN 0.821 nan 8.190 nan 0.000 0.451 89 T N -3.045 111.520 114.554 0.019 0.000 2.962 89 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 89 T C 1.533 176.206 174.700 -0.044 0.000 1.088 89 T CA 1.404 63.495 62.100 -0.013 0.000 1.127 89 T CB -0.261 68.589 68.868 -0.030 0.000 0.883 89 T HN 0.433 nan 8.240 nan 0.000 0.493 90 D N 0.268 120.625 120.400 -0.072 0.000 2.144 90 D HA 0.048 4.688 4.640 -0.000 0.000 0.207 90 D C 1.627 177.742 176.300 -0.308 0.000 0.970 90 D CA 1.109 54.962 54.000 -0.245 0.000 0.853 90 D CB -0.003 40.556 40.800 -0.402 0.000 1.007 90 D HN 0.502 nan 8.370 nan 0.000 0.469 91 Y N 0.579 120.881 120.300 0.002 0.000 2.396 91 Y HA 0.092 4.642 4.550 -0.000 0.000 0.292 91 Y C 1.174 177.075 175.900 0.003 0.000 1.128 91 Y CA -0.087 58.015 58.100 0.003 0.000 1.194 91 Y CB 0.189 38.652 38.460 0.005 0.000 1.124 91 Y HN -0.314 nan 8.280 nan 0.000 0.543 92 V N 4.515 124.522 119.914 0.155 0.000 2.359 92 V HA 0.041 4.161 4.120 -0.000 0.000 0.248 92 V C 0.087 176.211 176.094 0.049 0.000 1.091 92 V CA -0.356 61.997 62.300 0.088 0.000 1.103 92 V CB -1.056 30.808 31.823 0.069 0.000 1.176 92 V HN 0.151 nan 8.190 nan 0.000 0.488 93 R N 3.033 123.560 120.500 0.044 0.000 2.531 93 R HA 0.720 5.060 4.340 -0.000 0.000 0.273 93 R C 0.633 176.945 176.300 0.020 0.000 1.070 93 R CA 0.239 56.352 56.100 0.023 0.000 1.112 93 R CB 0.967 31.279 30.300 0.020 0.000 1.049 93 R HN 1.000 nan 8.270 nan 0.000 0.508 94 G N 1.308 110.115 108.800 0.011 0.000 2.784 94 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.686 94 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.686 94 G C -0.008 174.897 174.900 0.009 0.000 1.156 94 G CA -0.139 44.967 45.100 0.010 0.000 0.757 94 G HN 0.535 nan 8.290 nan 0.000 0.642 95 D N 0.669 121.073 120.400 0.007 0.000 2.103 95 D HA 0.143 4.782 4.640 -0.000 0.000 0.199 95 D C 2.704 179.009 176.300 0.009 0.000 0.978 95 D CA 2.510 56.513 54.000 0.006 0.000 0.829 95 D CB -0.111 40.692 40.800 0.004 0.000 0.981 95 D HN 0.928 nan 8.370 nan 0.000 0.464 96 A N -0.039 122.787 122.820 0.010 0.000 1.929 96 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 96 A C 2.288 179.881 177.584 0.015 0.000 1.176 96 A CA 0.714 52.759 52.037 0.012 0.000 0.628 96 A CB -0.687 18.320 19.000 0.011 0.000 0.816 96 A HN 0.352 nan 8.150 nan 0.000 0.444 97 L N -1.141 120.092 121.223 0.017 0.000 2.131 97 L HA -0.127 4.212 4.340 -0.000 0.000 0.206 97 L C 2.761 179.645 176.870 0.023 0.000 1.087 97 L CA 1.364 56.216 54.840 0.020 0.000 0.767 97 L CB -0.199 41.872 42.059 0.021 0.000 0.917 97 L HN 0.548 nan 8.230 nan 0.000 0.441 98 Q N -0.106 119.707 119.800 0.022 0.000 2.119 98 Q HA -0.277 4.063 4.340 -0.000 0.000 0.201 98 Q C 2.178 178.193 176.000 0.025 0.000 0.972 98 Q CA 1.529 57.346 55.803 0.023 0.000 0.847 98 Q CB 0.092 28.840 28.738 0.016 0.000 0.903 98 Q HN 0.337 nan 8.270 nan 0.000 0.433 99 K N -0.355 120.058 120.400 0.023 0.000 2.057 99 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 99 K C 1.869 178.490 176.600 0.033 0.000 1.049 99 K CA 1.127 57.429 56.287 0.026 0.000 0.931 99 K CB -0.126 32.387 32.500 0.022 0.000 0.714 99 K HN 0.227 nan 8.250 nan 0.000 0.440 100 A N 0.876 123.715 122.820 0.031 0.000 1.930 100 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 100 A C 2.248 179.856 177.584 0.040 0.000 1.175 100 A CA 1.637 53.695 52.037 0.034 0.000 0.627 100 A CB -0.556 18.461 19.000 0.028 0.000 0.815 100 A HN 0.456 nan 8.150 nan 0.000 0.443 101 A N -0.382 122.461 122.820 0.039 0.000 1.930 101 A HA -0.088 4.231 4.320 -0.000 0.000 0.217 101 A C 2.086 179.701 177.584 0.052 0.000 1.175 101 A CA 1.554 53.617 52.037 0.043 0.000 0.627 101 A CB -0.280 18.744 19.000 0.039 0.000 0.815 101 A HN 0.325 nan 8.150 nan 0.000 0.443 102 K N -0.136 120.295 120.400 0.051 0.000 2.155 102 K HA 0.030 4.349 4.320 -0.000 0.000 0.203 102 K C 2.222 178.879 176.600 0.094 0.000 1.052 102 K CA 1.148 57.474 56.287 0.065 0.000 0.948 102 K CB -0.499 32.032 32.500 0.052 0.000 0.728 102 K HN 0.447 nan 8.250 nan 0.000 0.448 103 A N 0.998 123.865 122.820 0.077 0.000 1.897 103 A HA -0.033 4.286 4.320 -0.000 0.000 0.215 103 A C 2.454 180.093 177.584 0.092 0.000 1.181 103 A CA 1.872 53.957 52.037 0.081 0.000 0.620 103 A CB -1.005 18.031 19.000 0.061 0.000 0.821 103 A HN 0.351 nan 8.150 nan 0.000 0.443 104 G N 0.040 108.888 108.800 0.080 0.000 2.421 104 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 104 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 104 G C 1.508 176.472 174.900 0.106 0.000 1.171 104 G CA 1.271 46.420 45.100 0.080 0.000 0.775 104 G HN 0.578 nan 8.290 nan 0.000 0.543 105 L N 0.015 121.308 121.223 0.117 0.000 2.083 105 L HA 0.109 4.449 4.340 -0.000 0.000 0.209 105 L C 2.476 179.502 176.870 0.259 0.000 1.083 105 L CA 1.546 56.484 54.840 0.163 0.000 0.752 105 L CB -0.421 41.708 42.059 0.117 0.000 0.899 105 L HN 0.189 nan 8.230 nan 0.000 0.433 106 L N -0.176 121.193 121.223 0.243 0.000 2.027 106 L HA -0.002 4.338 4.340 -0.000 0.000 0.206 106 L C 2.528 179.448 176.870 0.083 0.000 1.074 106 L CA 1.918 56.862 54.840 0.175 0.000 0.745 106 L CB -0.873 41.271 42.059 0.142 0.000 0.898 106 L HN 0.271 nan 8.230 nan 0.000 0.433 107 A N -0.722 122.172 122.820 0.124 0.000 1.933 107 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 107 A C 2.335 180.074 177.584 0.258 0.000 1.175 107 A CA 1.906 54.050 52.037 0.179 0.000 0.628 107 A CB -0.895 18.224 19.000 0.197 0.000 0.814 107 A HN 0.504 nan 8.150 nan 0.000 0.444 108 L N -0.438 120.900 121.223 0.191 0.000 2.027 108 L HA -0.155 4.184 4.340 -0.000 0.000 0.206 108 L C 2.739 179.712 176.870 0.173 0.000 1.074 108 L CA 1.768 56.716 54.840 0.179 0.000 0.745 108 L CB -0.207 41.928 42.059 0.128 0.000 0.898 108 L HN 0.376 nan 8.230 nan 0.000 0.433 109 S N -0.181 115.594 115.700 0.124 0.000 2.382 109 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 109 S C 2.032 176.649 174.600 0.028 0.000 1.027 109 S CA 1.028 59.257 58.200 0.049 0.000 0.991 109 S CB -0.326 62.811 63.200 -0.104 0.000 0.823 109 S HN 0.594 nan 8.310 nan 0.000 0.469 110 A N 1.060 123.882 122.820 0.003 0.000 1.858 110 A HA -0.018 4.301 4.320 -0.000 0.000 0.216 110 A C 1.859 179.443 177.584 0.001 0.000 1.190 110 A CA 1.284 53.305 52.037 -0.027 0.000 0.617 110 A CB -0.996 17.939 19.000 -0.108 0.000 0.827 110 A HN 0.480 nan 8.150 nan 0.000 0.443 111 F N 0.677 120.653 119.950 0.044 0.000 2.269 111 F HA -0.132 4.395 4.527 -0.001 0.000 0.301 111 F C 2.648 178.475 175.800 0.045 0.000 1.082 111 F CA 1.694 59.715 58.000 0.035 0.000 1.360 111 F CB -0.185 38.826 39.000 0.018 0.000 1.041 111 F HN 0.184 nan 8.300 nan 0.000 0.512 112 T N -0.330 114.362 114.554 0.230 0.000 2.770 112 T HA -0.186 4.164 4.350 -0.000 0.000 0.263 112 T C 1.686 176.489 174.700 0.170 0.000 1.039 112 T CA 1.065 63.266 62.100 0.168 0.000 1.142 112 T CB -0.625 68.325 68.868 0.138 0.000 0.868 112 T HN 0.203 nan 8.240 nan 0.000 0.435 113 F N 2.427 122.392 119.950 0.025 0.000 2.171 113 F HA 0.044 4.571 4.527 -0.000 0.000 0.300 113 F C 2.410 178.240 175.800 0.050 0.000 1.090 113 F CA 0.693 58.703 58.000 0.016 0.000 1.293 113 F CB -0.712 38.268 39.000 -0.032 0.000 1.013 113 F HN 0.136 nan 8.300 nan 0.000 0.486 114 A N 0.264 123.077 122.820 -0.012 0.000 1.877 114 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 114 A C 2.547 180.140 177.584 0.014 0.000 1.186 114 A CA 1.736 53.732 52.037 -0.069 0.000 0.620 114 A CB -1.781 17.183 19.000 -0.062 0.000 0.822 114 A HN 0.487 nan 8.150 nan 0.000 0.443 115 G N -0.136 108.714 108.800 0.083 0.000 2.421 115 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 115 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 115 G C 1.562 176.567 174.900 0.174 0.000 1.171 115 G CA 1.077 46.264 45.100 0.146 0.000 0.775 115 G HN 0.432 nan 8.290 nan 0.000 0.543 116 L N -0.023 121.237 121.223 0.061 0.000 2.083 116 L HA -0.120 4.219 4.340 -0.000 0.000 0.209 116 L C 3.046 179.925 176.870 0.016 0.000 1.083 116 L CA 0.791 55.651 54.840 0.034 0.000 0.752 116 L CB -0.551 41.501 42.059 -0.012 0.000 0.899 116 L HN 0.268 nan 8.230 nan 0.000 0.433 117 C N -1.351 117.887 119.300 -0.103 0.000 2.440 117 C HA -0.203 4.256 4.460 -0.000 0.000 0.278 117 C C 2.745 177.837 174.990 0.169 0.000 1.295 117 C CA 0.314 59.310 59.018 -0.038 0.000 1.738 117 C CB -0.758 26.861 27.740 -0.202 0.000 1.987 117 C HN 0.531 nan 8.230 nan 0.000 0.492 118 Y N 0.241 120.606 120.300 0.109 0.000 2.224 118 Y HA -0.190 4.359 4.550 -0.001 0.000 0.289 118 Y C 2.166 178.208 175.900 0.237 0.000 1.146 118 Y CA 1.686 59.922 58.100 0.227 0.000 1.182 118 Y CB -0.604 37.954 38.460 0.162 0.000 0.983 118 Y HN 0.341 nan 8.280 nan 0.000 0.524 119 F N 0.906 120.907 119.950 0.085 0.000 2.234 119 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 119 F C 1.921 177.651 175.800 -0.117 0.000 1.087 119 F CA 1.673 59.658 58.000 -0.024 0.000 1.340 119 F CB -0.365 38.647 39.000 0.020 0.000 1.031 119 F HN 0.045 nan 8.300 nan 0.000 0.500 120 N N -0.965 117.714 118.700 -0.035 0.000 2.270 120 N HA -0.188 4.552 4.740 -0.000 0.000 0.181 120 N C 1.567 176.979 175.510 -0.164 0.000 1.016 120 N CA 1.192 54.084 53.050 -0.264 0.000 0.870 120 N CB -0.617 37.407 38.487 -0.771 0.000 0.979 120 N HN 0.382 nan 8.380 nan 0.000 0.431 121 Y N 0.369 120.557 120.300 -0.187 0.000 2.389 121 Y HA 0.090 4.640 4.550 -0.000 0.000 0.292 121 Y C 1.646 177.269 175.900 -0.462 0.000 1.117 121 Y CA 1.216 59.198 58.100 -0.198 0.000 1.195 121 Y CB 0.049 38.458 38.460 -0.085 0.000 1.076 121 Y HN 0.175 nan 8.280 nan 0.000 0.548 122 H N -1.125 117.670 119.070 -0.460 0.000 2.672 122 H HA 0.228 4.784 4.556 -0.001 0.000 0.277 122 H C -0.285 174.719 175.328 -0.542 0.000 1.074 122 H CA 0.299 55.985 56.048 -0.604 0.000 1.173 122 H CB 0.817 30.037 29.762 -0.903 0.000 1.558 122 H HN 0.274 nan 8.280 nan 0.000 0.539 123 D N -0.962 119.136 120.400 -0.504 0.000 2.958 123 D HA 0.099 4.739 4.640 -0.000 0.000 0.306 123 D C 1.518 177.468 176.300 -0.583 0.000 1.226 123 D CA -0.453 53.182 54.000 -0.610 0.000 1.032 123 D CB 1.521 41.715 40.800 -1.012 0.000 1.400 123 D HN -0.182 nan 8.370 nan 0.000 0.587 124 V N -0.090 119.456 119.914 -0.614 0.000 2.490 124 V HA 0.235 4.354 4.120 -0.000 0.000 0.250 124 V C 1.287 177.227 176.094 -0.257 0.000 1.061 124 V CA 1.197 63.298 62.300 -0.332 0.000 1.064 124 V CB -1.440 30.280 31.823 -0.172 0.000 0.670 124 V HN 0.851 nan 8.190 nan 0.000 0.461 125 G N -0.504 108.089 108.800 -0.346 0.000 2.719 125 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 125 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 125 G C 0.066 175.095 174.900 0.215 0.000 1.201 125 G CA -0.266 44.806 45.100 -0.046 0.000 0.768 125 G HN 0.169 nan 8.290 nan 0.000 0.629 126 I N 0.478 121.183 120.570 0.224 0.000 2.091 126 I HA -0.352 3.818 4.170 -0.000 0.000 0.240 126 I C 3.170 179.324 176.117 0.062 0.000 1.046 126 I CA 2.410 63.786 61.300 0.126 0.000 1.306 126 I CB -0.852 37.157 38.000 0.014 0.000 1.018 126 I HN 0.695 nan 8.210 nan 0.000 0.404 127 C N 0.563 119.872 119.300 0.015 0.000 2.388 127 C HA -0.213 4.247 4.460 -0.000 0.000 0.277 127 C C 2.910 177.896 174.990 -0.006 0.000 1.210 127 C CA 1.392 60.402 59.018 -0.015 0.000 1.743 127 C CB -0.877 26.844 27.740 -0.031 0.000 2.047 127 C HN 0.440 nan 8.230 nan 0.000 0.458 128 K N 1.243 121.645 120.400 0.004 0.000 2.211 128 K HA 0.041 4.361 4.320 -0.000 0.000 0.203 128 K C 1.891 178.519 176.600 0.047 0.000 1.050 128 K CA 1.567 57.856 56.287 0.004 0.000 0.945 128 K CB -0.449 32.038 32.500 -0.021 0.000 0.732 128 K HN 0.413 nan 8.250 nan 0.000 0.451 129 A N -0.186 122.700 122.820 0.108 0.000 1.929 129 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 129 A C 2.234 179.891 177.584 0.122 0.000 1.176 129 A CA 1.415 53.557 52.037 0.174 0.000 0.628 129 A CB -0.547 18.688 19.000 0.391 0.000 0.816 129 A HN 0.097 nan 8.150 nan 0.000 0.444 130 V N -0.068 119.889 119.914 0.071 0.000 2.343 130 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 130 V C 3.062 179.195 176.094 0.065 0.000 1.051 130 V CA 1.890 64.208 62.300 0.031 0.000 1.036 130 V CB -1.108 30.673 31.823 -0.069 0.000 0.654 130 V HN 0.600 nan 8.190 nan 0.000 0.451 131 A N -0.694 122.149 122.820 0.038 0.000 1.902 131 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 131 A C 2.227 179.889 177.584 0.130 0.000 1.181 131 A CA 2.288 54.362 52.037 0.062 0.000 0.623 131 A CB -0.477 18.526 19.000 0.006 0.000 0.818 131 A HN 0.504 nan 8.150 nan 0.000 0.443 132 M N -1.392 118.273 119.600 0.107 0.000 2.132 132 M HA -0.080 4.400 4.480 -0.000 0.000 0.263 132 M C 2.138 178.522 176.300 0.140 0.000 1.065 132 M CA 1.324 56.686 55.300 0.105 0.000 1.122 132 M CB -0.323 32.326 32.600 0.081 0.000 1.365 132 M HN 0.451 nan 8.290 nan 0.000 0.411 133 L N -0.538 120.794 121.223 0.182 0.000 2.191 133 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 133 L C 1.968 179.005 176.870 0.277 0.000 1.103 133 L CA 1.776 56.743 54.840 0.211 0.000 0.769 133 L CB -0.487 41.718 42.059 0.243 0.000 0.908 133 L HN 0.413 nan 8.230 nan 0.000 0.438 134 W N 1.120 122.435 121.300 0.025 0.000 2.441 134 W HA -0.065 4.595 4.660 -0.001 0.000 0.302 134 W C 0.855 177.387 176.519 0.023 0.000 1.191 134 W CA 0.531 57.893 57.345 0.027 0.000 1.327 134 W CB 0.160 29.643 29.460 0.038 0.000 1.128 134 W HN 0.155 nan 8.180 nan 0.000 0.522 135 K N 1.458 121.970 120.400 0.186 0.000 2.155 135 K HA 0.309 4.628 4.320 -0.000 0.000 0.240 135 K C -0.597 176.022 176.600 0.031 0.000 1.193 135 K CA 0.126 56.458 56.287 0.075 0.000 1.104 135 K CB 0.204 32.755 32.500 0.085 0.000 1.558 135 K HN 0.130 nan 8.250 nan 0.000 0.313 136 L N 0.000 121.211 121.223 -0.020 0.000 2.949 136 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 136 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 136 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502