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 3ae2_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 -0.007 0.000 1.055 35 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 35 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 36 S N 2.870 118.566 115.700 -0.007 0.000 2.594 36 S HA 0.473 4.943 4.470 -0.000 0.000 0.296 36 S C -0.736 173.862 174.600 -0.004 0.000 1.124 36 S CA -0.799 57.400 58.200 -0.003 0.000 1.011 36 S CB 0.652 63.852 63.200 0.000 0.000 1.016 36 S HN 0.714 nan 8.310 nan 0.000 0.485 37 K N 3.596 123.995 120.400 -0.001 0.000 2.449 37 K HA 0.427 4.747 4.320 -0.000 0.000 0.237 37 K C 0.972 177.577 176.600 0.009 0.000 1.265 37 K CA -0.183 56.103 56.287 -0.002 0.000 1.193 37 K CB 0.182 32.680 32.500 -0.003 0.000 1.515 37 K HN 0.443 nan 8.250 nan 0.000 0.259 38 A N 2.000 124.822 122.820 0.004 0.000 1.898 38 A HA 0.000 4.320 4.320 -0.000 0.000 0.214 38 A C 2.314 179.912 177.584 0.022 0.000 1.183 38 A CA 1.162 53.206 52.037 0.011 0.000 0.622 38 A CB -0.358 18.639 19.000 -0.004 0.000 0.824 38 A HN 0.680 nan 8.150 nan 0.000 0.444 39 A N 0.278 123.101 122.820 0.006 0.000 1.929 39 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 39 A C 2.490 180.123 177.584 0.082 0.000 1.176 39 A CA 2.077 54.127 52.037 0.021 0.000 0.628 39 A CB -0.798 18.192 19.000 -0.018 0.000 0.816 39 A HN 0.900 nan 8.150 nan 0.000 0.444 40 S N -0.156 115.569 115.700 0.042 0.000 2.387 40 S HA -0.043 4.427 4.470 -0.000 0.000 0.226 40 S C 1.922 176.601 174.600 0.132 0.000 1.026 40 S CA 1.246 59.478 58.200 0.054 0.000 0.972 40 S CB -0.632 62.559 63.200 -0.016 0.000 0.814 40 S HN 0.411 nan 8.310 nan 0.000 0.477 41 L N 1.008 122.282 121.223 0.085 0.000 2.056 41 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 41 L C 3.061 179.947 176.870 0.027 0.000 1.078 41 L CA 1.859 56.738 54.840 0.065 0.000 0.749 41 L CB -0.734 41.351 42.059 0.044 0.000 0.901 41 L HN 0.532 nan 8.230 nan 0.000 0.433 42 H N -1.058 117.966 119.070 -0.078 0.000 2.352 42 H HA -0.292 4.263 4.556 -0.001 0.000 0.299 42 H C 2.109 177.291 175.328 -0.243 0.000 1.097 42 H CA 2.406 58.305 56.048 -0.249 0.000 1.311 42 H CB -0.227 29.390 29.762 -0.240 0.000 1.377 42 H HN 0.492 nan 8.280 nan 0.000 0.504 43 W N 1.964 123.154 121.300 -0.183 0.000 2.355 43 W HA -0.187 4.473 4.660 -0.000 0.000 0.309 43 W C 2.438 178.847 176.519 -0.184 0.000 1.206 43 W CA 2.621 59.863 57.345 -0.171 0.000 1.284 43 W CB -0.405 29.018 29.460 -0.061 0.000 1.145 43 W HN 0.089 nan 8.180 nan 0.000 0.502 44 T N -0.160 114.486 114.554 0.154 0.000 2.708 44 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 44 T C 1.912 176.506 174.700 -0.177 0.000 1.037 44 T CA 1.841 63.948 62.100 0.012 0.000 1.146 44 T CB -1.332 67.615 68.868 0.132 0.000 0.865 44 T HN 0.367 nan 8.240 nan 0.000 0.435 45 G N 1.376 110.056 108.800 -0.201 0.000 2.505 45 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.220 45 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.220 45 G C 1.447 176.241 174.900 -0.177 0.000 1.145 45 G CA 1.039 46.022 45.100 -0.195 0.000 0.761 45 G HN 0.539 nan 8.290 nan 0.000 0.571 46 E N 0.006 119.927 120.200 -0.465 0.000 2.070 46 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 46 E C 2.830 179.339 176.600 -0.153 0.000 1.004 46 E CA 0.924 57.180 56.400 -0.240 0.000 0.805 46 E CB -0.055 29.383 29.700 -0.438 0.000 0.744 46 E HN 0.234 nan 8.360 nan 0.000 0.451 47 R N 0.334 120.619 120.500 -0.359 0.000 2.115 47 R HA -0.042 4.298 4.340 -0.000 0.000 0.226 47 R C 2.372 178.566 176.300 -0.177 0.000 1.100 47 R CA 0.590 56.494 56.100 -0.328 0.000 0.980 47 R CB -0.873 29.115 30.300 -0.520 0.000 0.875 47 R HN 0.138 nan 8.270 nan 0.000 0.445 48 V N 1.678 121.518 119.914 -0.123 0.000 2.358 48 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 48 V C 2.566 178.642 176.094 -0.030 0.000 1.047 48 V CA 1.792 64.060 62.300 -0.055 0.000 1.035 48 V CB -0.602 31.211 31.823 -0.018 0.000 0.658 48 V HN 0.213 nan 8.190 nan 0.000 0.452 49 V N -2.834 117.090 119.914 0.016 0.000 2.871 49 V HA -0.078 4.042 4.120 -0.000 0.000 0.256 49 V C 2.195 178.217 176.094 -0.120 0.000 1.082 49 V CA 1.897 64.198 62.300 0.002 0.000 1.105 49 V CB -0.276 31.599 31.823 0.087 0.000 0.713 49 V HN 0.433 nan 8.190 nan 0.000 0.473 50 S N 1.563 117.160 115.700 -0.173 0.000 2.348 50 S HA -0.156 4.314 4.470 -0.000 0.000 0.221 50 S C 2.073 176.554 174.600 -0.198 0.000 1.033 50 S CA 1.936 59.951 58.200 -0.310 0.000 1.010 50 S CB -0.403 62.654 63.200 -0.238 0.000 0.891 50 S HN 0.907 nan 8.310 nan 0.000 0.442 51 V N 0.231 120.068 119.914 -0.128 0.000 2.490 51 V HA -0.068 4.052 4.120 -0.000 0.000 0.250 51 V C 2.092 178.143 176.094 -0.073 0.000 1.061 51 V CA 1.369 63.616 62.300 -0.088 0.000 1.064 51 V CB -0.910 30.875 31.823 -0.064 0.000 0.670 51 V HN 0.313 nan 8.190 nan 0.000 0.461 52 L N -0.611 120.570 121.223 -0.070 0.000 2.017 52 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 52 L C 2.376 179.211 176.870 -0.058 0.000 1.073 52 L CA 2.143 56.953 54.840 -0.050 0.000 0.745 52 L CB -0.555 41.481 42.059 -0.038 0.000 0.894 52 L HN 0.413 nan 8.230 nan 0.000 0.432 53 L N -1.192 119.974 121.223 -0.096 0.000 2.093 53 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 53 L C 2.229 179.052 176.870 -0.079 0.000 1.085 53 L CA 1.604 56.387 54.840 -0.095 0.000 0.755 53 L CB -0.728 41.232 42.059 -0.165 0.000 0.904 53 L HN 0.305 nan 8.230 nan 0.000 0.435 54 L N -0.482 120.687 121.223 -0.091 0.000 2.083 54 L HA -0.010 4.329 4.340 -0.000 0.000 0.209 54 L C 2.272 179.116 176.870 -0.044 0.000 1.083 54 L CA 1.987 56.787 54.840 -0.066 0.000 0.752 54 L CB -1.154 40.865 42.059 -0.068 0.000 0.899 54 L HN 0.286 nan 8.230 nan 0.000 0.433 55 G N -0.657 108.120 108.800 -0.039 0.000 2.408 55 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 55 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 55 G C 1.569 176.462 174.900 -0.013 0.000 1.150 55 G CA 0.895 45.981 45.100 -0.022 0.000 0.776 55 G HN 0.416 nan 8.290 nan 0.000 0.542 56 L N -0.006 121.207 121.223 -0.016 0.000 2.217 56 L HA 0.115 4.454 4.340 -0.000 0.000 0.211 56 L C 2.774 179.644 176.870 0.000 0.000 1.107 56 L CA 0.192 55.029 54.840 -0.005 0.000 0.783 56 L CB -0.208 41.849 42.059 -0.004 0.000 0.919 56 L HN 0.194 nan 8.230 nan 0.000 0.442 57 L N -0.266 120.950 121.223 -0.011 0.000 2.027 57 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 57 L C -0.060 176.816 176.870 0.011 0.000 1.074 57 L CA 1.255 56.088 54.840 -0.011 0.000 0.745 57 L CB -1.895 40.142 42.059 -0.035 0.000 0.898 57 L HN 0.238 nan 8.230 nan 0.000 0.433 58 P HA -0.104 nan 4.420 nan 0.000 0.216 58 P C 1.536 178.883 177.300 0.080 0.000 1.153 58 P CA 1.544 64.669 63.100 0.041 0.000 0.844 58 P CB 0.017 31.727 31.700 0.016 0.000 0.787 59 A N 0.098 122.944 122.820 0.042 0.000 1.933 59 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 59 A C 2.305 179.908 177.584 0.032 0.000 1.175 59 A CA 2.029 54.085 52.037 0.033 0.000 0.628 59 A CB -1.542 17.468 19.000 0.017 0.000 0.814 59 A HN 0.197 nan 8.150 nan 0.000 0.444 60 A N -1.592 121.250 122.820 0.038 0.000 1.930 60 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 60 A C 2.126 179.733 177.584 0.037 0.000 1.175 60 A CA 1.560 53.614 52.037 0.028 0.000 0.627 60 A CB -0.713 18.301 19.000 0.022 0.000 0.815 60 A HN 0.730 nan 8.150 nan 0.000 0.443 61 Y N 0.496 120.769 120.300 -0.045 0.000 2.133 61 Y HA -0.076 4.474 4.550 -0.000 0.000 0.287 61 Y C 1.883 177.763 175.900 -0.033 0.000 1.134 61 Y CA 1.799 59.870 58.100 -0.049 0.000 1.133 61 Y CB -0.276 38.149 38.460 -0.059 0.000 0.987 61 Y HN 0.179 nan 8.280 nan 0.000 0.502 62 L N 0.086 121.308 121.223 -0.002 0.000 2.201 62 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 62 L C 0.317 177.120 176.870 -0.112 0.000 1.105 62 L CA 1.353 56.146 54.840 -0.079 0.000 0.775 62 L CB -0.375 41.711 42.059 0.044 0.000 0.913 62 L HN 0.249 nan 8.230 nan 0.000 0.440 63 N N -0.407 118.246 118.700 -0.078 0.000 2.725 63 N HA 0.202 4.942 4.740 -0.000 0.000 0.248 63 N C -2.784 172.693 175.510 -0.056 0.000 1.402 63 N CA -1.535 51.477 53.050 -0.063 0.000 0.766 63 N CB 0.986 39.454 38.487 -0.031 0.000 1.223 63 N HN -0.208 nan 8.380 nan 0.000 0.515 64 P HA 0.311 nan 4.420 nan 0.000 0.286 64 P C -0.321 176.950 177.300 -0.048 0.000 1.321 64 P CA -0.405 62.659 63.100 -0.059 0.000 0.790 64 P CB 0.263 31.916 31.700 -0.078 0.000 0.897 65 C N 0.260 119.540 119.300 -0.034 0.000 3.323 65 C HA 0.547 5.006 4.460 -0.000 0.000 0.324 65 C C 2.070 177.047 174.990 -0.022 0.000 1.428 65 C CA -0.259 58.741 59.018 -0.029 0.000 1.368 65 C CB 1.171 28.899 27.740 -0.020 0.000 1.731 65 C HN 0.426 nan 8.230 nan 0.000 0.455 66 S N 0.476 116.166 115.700 -0.016 0.000 2.374 66 S HA -0.130 4.339 4.470 -0.000 0.000 0.227 66 S C 2.010 176.674 174.600 0.107 0.000 1.037 66 S CA 2.662 60.869 58.200 0.012 0.000 1.024 66 S CB -0.724 62.491 63.200 0.024 0.000 0.861 66 S HN 1.529 nan 8.310 nan 0.000 0.456 67 A N 0.619 123.498 122.820 0.098 0.000 1.930 67 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 67 A C 2.143 179.800 177.584 0.121 0.000 1.175 67 A CA 1.780 53.897 52.037 0.132 0.000 0.627 67 A CB -0.643 18.396 19.000 0.064 0.000 0.815 67 A HN 0.587 nan 8.150 nan 0.000 0.443 68 M N -0.135 119.501 119.600 0.060 0.000 2.296 68 M HA -0.066 4.414 4.480 -0.000 0.000 0.265 68 M C 1.122 177.442 176.300 0.032 0.000 1.064 68 M CA 1.295 56.620 55.300 0.041 0.000 1.109 68 M CB -0.417 32.191 32.600 0.014 0.000 1.396 68 M HN 0.342 nan 8.290 nan 0.000 0.430 69 D N -1.135 119.260 120.400 -0.007 0.000 2.097 69 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 69 D C 1.863 178.104 176.300 -0.098 0.000 0.989 69 D CA 1.583 55.526 54.000 -0.096 0.000 0.827 69 D CB -0.327 40.334 40.800 -0.232 0.000 0.966 69 D HN 0.436 nan 8.370 nan 0.000 0.456 70 Y N 1.448 121.775 120.300 0.045 0.000 2.163 70 Y HA -0.167 4.382 4.550 -0.000 0.000 0.288 70 Y C 2.796 178.766 175.900 0.116 0.000 1.136 70 Y CA 1.384 59.528 58.100 0.074 0.000 1.147 70 Y CB -0.390 38.106 38.460 0.060 0.000 0.987 70 Y HN -0.038 nan 8.280 nan 0.000 0.509 71 S N -0.162 115.678 115.700 0.232 0.000 2.419 71 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 71 S C 1.836 176.502 174.600 0.110 0.000 1.016 71 S CA 1.142 59.431 58.200 0.148 0.000 0.974 71 S CB -0.669 62.588 63.200 0.095 0.000 0.786 71 S HN 0.290 nan 8.310 nan 0.000 0.492 72 L N 1.555 122.833 121.223 0.092 0.000 2.217 72 L HA 0.267 4.606 4.340 -0.000 0.000 0.211 72 L C 2.506 179.432 176.870 0.093 0.000 1.107 72 L CA 1.124 56.002 54.840 0.064 0.000 0.783 72 L CB -1.028 41.052 42.059 0.035 0.000 0.919 72 L HN 0.343 nan 8.230 nan 0.000 0.442 73 A N -0.995 121.914 122.820 0.147 0.000 1.897 73 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 73 A C 2.415 180.213 177.584 0.356 0.000 1.181 73 A CA 1.325 53.498 52.037 0.225 0.000 0.620 73 A CB -0.855 18.258 19.000 0.188 0.000 0.821 73 A HN 0.431 nan 8.150 nan 0.000 0.443 74 A N 0.084 123.118 122.820 0.358 0.000 1.855 74 A HA 0.192 4.512 4.320 -0.000 0.000 0.215 74 A C 2.537 180.092 177.584 -0.047 0.000 1.191 74 A CA 2.116 54.200 52.037 0.078 0.000 0.613 74 A CB -1.195 17.827 19.000 0.038 0.000 0.829 74 A HN 1.056 nan 8.150 nan 0.000 0.442 75 A N -0.879 121.942 122.820 0.002 0.000 1.908 75 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 75 A C 2.148 179.734 177.584 0.004 0.000 1.181 75 A CA 1.824 53.846 52.037 -0.025 0.000 0.627 75 A CB -0.598 18.396 19.000 -0.009 0.000 0.818 75 A HN 0.481 nan 8.150 nan 0.000 0.445 76 L N 0.129 121.378 121.223 0.043 0.000 2.005 76 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 76 L C 2.966 179.873 176.870 0.062 0.000 1.072 76 L CA 2.747 57.628 54.840 0.069 0.000 0.744 76 L CB -0.812 41.289 42.059 0.070 0.000 0.895 76 L HN 0.606 nan 8.230 nan 0.000 0.433 77 T N -3.007 111.578 114.554 0.051 0.000 2.857 77 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 77 T C 2.039 176.690 174.700 -0.081 0.000 1.048 77 T CA 1.176 63.291 62.100 0.026 0.000 1.139 77 T CB -0.700 68.224 68.868 0.093 0.000 0.874 77 T HN 0.255 nan 8.240 nan 0.000 0.455 78 L N 0.413 121.512 121.223 -0.207 0.000 1.994 78 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 78 L C 2.864 179.531 176.870 -0.339 0.000 1.071 78 L CA 2.379 56.952 54.840 -0.445 0.000 0.745 78 L CB -0.559 41.152 42.059 -0.580 0.000 0.892 78 L HN 0.384 nan 8.230 nan 0.000 0.431 79 H N -0.530 118.417 119.070 -0.204 0.000 2.387 79 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 79 H C 1.898 177.248 175.328 0.036 0.000 1.099 79 H CA 1.810 57.840 56.048 -0.030 0.000 1.315 79 H CB -0.353 29.406 29.762 -0.006 0.000 1.380 79 H HN 0.357 nan 8.280 nan 0.000 0.513 80 G N -1.517 107.235 108.800 -0.081 0.000 2.403 80 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.216 80 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.216 80 G C 1.651 176.536 174.900 -0.025 0.000 1.154 80 G CA 0.883 45.929 45.100 -0.091 0.000 0.784 80 G HN 0.589 nan 8.290 nan 0.000 0.538 81 H N -0.887 118.125 119.070 -0.097 0.000 2.321 81 H HA -0.085 4.471 4.556 -0.000 0.000 0.300 81 H C 2.193 177.571 175.328 0.083 0.000 1.087 81 H CA 1.896 57.912 56.048 -0.054 0.000 1.319 81 H CB -0.139 29.529 29.762 -0.156 0.000 1.379 81 H HN 0.344 nan 8.280 nan 0.000 0.501 82 W N 0.765 122.079 121.300 0.022 0.000 2.402 82 W HA 0.082 4.741 4.660 -0.000 0.000 0.286 82 W C 2.627 179.095 176.519 -0.086 0.000 1.221 82 W CA 1.208 58.551 57.345 -0.004 0.000 1.257 82 W CB -1.160 28.317 29.460 0.028 0.000 1.120 82 W HN 0.410 nan 8.180 nan 0.000 0.551 83 G N 0.571 109.394 108.800 0.039 0.000 2.434 83 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.214 83 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.214 83 G C 1.384 176.257 174.900 -0.044 0.000 1.202 83 G CA 1.145 46.201 45.100 -0.073 0.000 0.788 83 G HN -0.013 nan 8.290 nan 0.000 0.539 84 I N 2.253 122.791 120.570 -0.054 0.000 2.361 84 I HA -0.093 4.076 4.170 -0.000 0.000 0.251 84 I C 3.020 179.097 176.117 -0.068 0.000 1.133 84 I CA 1.081 62.350 61.300 -0.051 0.000 1.413 84 I CB -1.669 36.305 38.000 -0.045 0.000 1.073 84 I HN 0.226 nan 8.210 nan 0.000 0.424 85 G N 1.014 109.761 108.800 -0.088 0.000 2.529 85 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.219 85 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.219 85 G C 1.483 176.355 174.900 -0.046 0.000 1.177 85 G CA 0.583 45.643 45.100 -0.067 0.000 0.773 85 G HN 0.373 nan 8.290 nan 0.000 0.573 86 Q N 0.112 119.896 119.800 -0.027 0.000 2.084 86 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 86 Q C 3.013 178.933 176.000 -0.133 0.000 0.978 86 Q CA 1.382 57.151 55.803 -0.057 0.000 0.844 86 Q CB -0.815 27.906 28.738 -0.028 0.000 0.898 86 Q HN 0.462 nan 8.270 nan 0.000 0.426 87 V N 0.453 120.294 119.914 -0.120 0.000 2.358 87 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 87 V C 2.538 178.543 176.094 -0.147 0.000 1.047 87 V CA 1.259 63.455 62.300 -0.172 0.000 1.035 87 V CB -0.778 31.032 31.823 -0.022 0.000 0.658 87 V HN 0.068 nan 8.190 nan 0.000 0.452 88 V N 0.436 120.313 119.914 -0.061 0.000 2.261 88 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 88 V C 2.664 178.727 176.094 -0.053 0.000 1.047 88 V CA 2.773 65.059 62.300 -0.024 0.000 1.015 88 V CB -1.143 30.669 31.823 -0.019 0.000 0.642 88 V HN 0.638 nan 8.190 nan 0.000 0.446 89 T N -0.419 114.086 114.554 -0.082 0.000 2.699 89 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 89 T C 1.604 176.238 174.700 -0.110 0.000 1.036 89 T CA 1.827 63.878 62.100 -0.082 0.000 1.147 89 T CB -0.383 68.436 68.868 -0.083 0.000 0.862 89 T HN 0.471 nan 8.240 nan 0.000 0.446 90 D N -0.173 120.091 120.400 -0.227 0.000 2.149 90 D HA 0.017 4.657 4.640 -0.000 0.000 0.201 90 D C 1.644 177.832 176.300 -0.186 0.000 0.972 90 D CA 1.110 54.913 54.000 -0.328 0.000 0.835 90 D CB -0.106 40.279 40.800 -0.691 0.000 0.966 90 D HN 0.579 nan 8.370 nan 0.000 0.476 91 Y N -0.258 120.043 120.300 0.001 0.000 2.535 91 Y HA 0.161 4.711 4.550 -0.000 0.000 0.266 91 Y C 0.930 176.831 175.900 0.000 0.000 1.088 91 Y CA -0.384 57.717 58.100 0.001 0.000 1.285 91 Y CB 0.913 39.374 38.460 0.002 0.000 1.166 91 Y HN -0.323 nan 8.280 nan 0.000 0.525 92 V N 4.297 124.288 119.914 0.129 0.000 2.302 92 V HA 0.066 4.186 4.120 -0.000 0.000 0.244 92 V C 0.009 176.134 176.094 0.052 0.000 1.160 92 V CA -0.199 62.147 62.300 0.077 0.000 1.127 92 V CB -0.810 31.043 31.823 0.050 0.000 1.253 92 V HN 0.163 nan 8.190 nan 0.000 0.496 93 R N 3.838 124.372 120.500 0.055 0.000 2.248 93 R HA 0.662 5.002 4.340 -0.000 0.000 0.328 93 R C 0.542 176.858 176.300 0.027 0.000 1.067 93 R CA 0.254 56.377 56.100 0.038 0.000 0.924 93 R CB 1.054 31.378 30.300 0.040 0.000 1.013 93 R HN 0.866 nan 8.270 nan 0.000 0.454 94 G N 1.790 110.601 108.800 0.019 0.000 2.361 94 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.305 94 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.305 94 G C -0.538 174.369 174.900 0.012 0.000 1.367 94 G CA -0.619 44.490 45.100 0.015 0.000 0.951 94 G HN 0.361 nan 8.290 nan 0.000 0.615 95 D N -0.343 120.063 120.400 0.010 0.000 2.429 95 D HA 0.293 4.933 4.640 -0.000 0.000 0.242 95 D C 2.688 178.994 176.300 0.010 0.000 1.076 95 D CA 1.558 55.563 54.000 0.008 0.000 0.955 95 D CB -0.156 40.649 40.800 0.007 0.000 1.076 95 D HN 0.692 nan 8.370 nan 0.000 0.448 96 A N 0.096 122.922 122.820 0.011 0.000 2.168 96 A HA 0.047 4.367 4.320 -0.000 0.000 0.215 96 A C 2.175 179.768 177.584 0.015 0.000 1.152 96 A CA 0.538 52.582 52.037 0.013 0.000 0.716 96 A CB -0.472 18.535 19.000 0.012 0.000 0.794 96 A HN 0.248 nan 8.150 nan 0.000 0.465 97 L N -1.690 119.542 121.223 0.016 0.000 2.102 97 L HA -0.122 4.218 4.340 -0.000 0.000 0.202 97 L C 2.695 179.577 176.870 0.020 0.000 1.076 97 L CA 1.429 56.280 54.840 0.019 0.000 0.761 97 L CB -0.268 41.803 42.059 0.020 0.000 0.921 97 L HN 0.461 nan 8.230 nan 0.000 0.444 98 Q N 0.484 120.294 119.800 0.017 0.000 2.152 98 Q HA -0.303 4.036 4.340 -0.000 0.000 0.206 98 Q C 2.093 178.102 176.000 0.015 0.000 0.985 98 Q CA 2.054 57.865 55.803 0.013 0.000 0.863 98 Q CB -0.102 28.640 28.738 0.007 0.000 0.904 98 Q HN 0.250 nan 8.270 nan 0.000 0.422 99 K N -0.790 119.620 120.400 0.017 0.000 1.978 99 K HA -0.215 4.105 4.320 -0.000 0.000 0.214 99 K C 1.942 178.558 176.600 0.027 0.000 1.049 99 K CA 1.564 57.863 56.287 0.021 0.000 0.939 99 K CB -0.452 32.060 32.500 0.019 0.000 0.721 99 K HN 0.269 nan 8.250 nan 0.000 0.441 100 A N 1.010 123.846 122.820 0.026 0.000 1.858 100 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 100 A C 2.389 179.994 177.584 0.035 0.000 1.190 100 A CA 2.157 54.212 52.037 0.030 0.000 0.617 100 A CB -1.052 17.964 19.000 0.026 0.000 0.827 100 A HN 0.561 nan 8.150 nan 0.000 0.443 101 A N -0.550 122.288 122.820 0.031 0.000 1.908 101 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 101 A C 2.153 179.757 177.584 0.034 0.000 1.181 101 A CA 1.936 53.992 52.037 0.032 0.000 0.627 101 A CB -0.415 18.602 19.000 0.028 0.000 0.818 101 A HN 0.390 nan 8.150 nan 0.000 0.445 102 K N -0.411 120.008 120.400 0.032 0.000 2.057 102 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 102 K C 2.340 178.985 176.600 0.074 0.000 1.049 102 K CA 1.321 57.632 56.287 0.040 0.000 0.931 102 K CB -0.629 31.892 32.500 0.034 0.000 0.714 102 K HN 0.458 nan 8.250 nan 0.000 0.440 103 A N 0.892 123.752 122.820 0.067 0.000 1.902 103 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 103 A C 2.459 180.097 177.584 0.090 0.000 1.181 103 A CA 2.057 54.140 52.037 0.077 0.000 0.623 103 A CB -1.083 17.952 19.000 0.059 0.000 0.818 103 A HN 0.395 nan 8.150 nan 0.000 0.443 104 G N -0.148 108.697 108.800 0.076 0.000 2.442 104 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.219 104 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.219 104 G C 1.493 176.452 174.900 0.098 0.000 1.141 104 G CA 1.290 46.437 45.100 0.079 0.000 0.763 104 G HN 0.540 nan 8.290 nan 0.000 0.554 105 L N 0.091 121.371 121.223 0.096 0.000 2.027 105 L HA 0.120 4.460 4.340 -0.000 0.000 0.206 105 L C 2.487 179.491 176.870 0.223 0.000 1.074 105 L CA 1.500 56.411 54.840 0.119 0.000 0.745 105 L CB -0.682 41.400 42.059 0.038 0.000 0.898 105 L HN 0.153 nan 8.230 nan 0.000 0.433 106 L N 0.204 121.577 121.223 0.249 0.000 2.043 106 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 106 L C 2.505 179.459 176.870 0.141 0.000 1.075 106 L CA 2.121 57.103 54.840 0.236 0.000 0.752 106 L CB -1.251 40.910 42.059 0.169 0.000 0.891 106 L HN 0.371 nan 8.230 nan 0.000 0.432 107 A N -0.656 122.258 122.820 0.157 0.000 1.845 107 A HA -0.239 4.081 4.320 -0.000 0.000 0.215 107 A C 2.350 180.117 177.584 0.305 0.000 1.195 107 A CA 2.021 54.185 52.037 0.212 0.000 0.616 107 A CB -1.149 17.989 19.000 0.231 0.000 0.832 107 A HN 0.490 nan 8.150 nan 0.000 0.443 108 L N -0.373 120.995 121.223 0.242 0.000 2.079 108 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 108 L C 2.637 179.637 176.870 0.216 0.000 1.081 108 L CA 2.035 57.006 54.840 0.217 0.000 0.752 108 L CB -0.190 41.946 42.059 0.128 0.000 0.896 108 L HN 0.356 nan 8.230 nan 0.000 0.433 109 S N -0.435 115.381 115.700 0.193 0.000 2.345 109 S HA -0.150 4.320 4.470 -0.000 0.000 0.220 109 S C 2.088 176.753 174.600 0.108 0.000 1.031 109 S CA 1.117 59.402 58.200 0.143 0.000 0.996 109 S CB -0.460 62.811 63.200 0.118 0.000 0.882 109 S HN 0.666 nan 8.310 nan 0.000 0.445 110 A N 0.821 123.679 122.820 0.062 0.000 1.883 110 A HA -0.111 4.208 4.320 -0.000 0.000 0.217 110 A C 1.906 179.511 177.584 0.034 0.000 1.186 110 A CA 1.571 53.618 52.037 0.016 0.000 0.624 110 A CB -1.080 17.871 19.000 -0.082 0.000 0.822 110 A HN 0.494 nan 8.150 nan 0.000 0.444 111 F N 0.657 120.644 119.950 0.062 0.000 2.126 111 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 111 F C 2.809 178.639 175.800 0.050 0.000 1.096 111 F CA 1.937 59.963 58.000 0.044 0.000 1.255 111 F CB -0.485 38.530 39.000 0.024 0.000 0.997 111 F HN 0.194 nan 8.300 nan 0.000 0.479 112 T N -0.050 114.657 114.554 0.255 0.000 2.674 112 T HA -0.245 4.105 4.350 -0.000 0.000 0.265 112 T C 1.680 176.486 174.700 0.177 0.000 1.039 112 T CA 1.450 63.656 62.100 0.177 0.000 1.150 112 T CB -0.735 68.221 68.868 0.146 0.000 0.864 112 T HN 0.228 nan 8.240 nan 0.000 0.427 113 F N 2.232 122.210 119.950 0.046 0.000 2.171 113 F HA 0.082 4.609 4.527 -0.000 0.000 0.300 113 F C 2.388 178.233 175.800 0.074 0.000 1.090 113 F CA 0.653 58.676 58.000 0.038 0.000 1.293 113 F CB -0.697 38.299 39.000 -0.007 0.000 1.013 113 F HN 0.136 nan 8.300 nan 0.000 0.486 114 A N 0.423 123.237 122.820 -0.010 0.000 1.858 114 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 114 A C 2.567 180.153 177.584 0.004 0.000 1.190 114 A CA 1.680 53.676 52.037 -0.068 0.000 0.617 114 A CB -1.817 17.172 19.000 -0.019 0.000 0.827 114 A HN 0.479 nan 8.150 nan 0.000 0.443 115 G N -0.086 108.756 108.800 0.070 0.000 2.505 115 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 115 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 115 G C 1.560 176.544 174.900 0.139 0.000 1.145 115 G CA 1.246 46.409 45.100 0.106 0.000 0.761 115 G HN 0.441 nan 8.290 nan 0.000 0.571 116 L N -0.273 120.978 121.223 0.047 0.000 2.056 116 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 116 L C 3.045 179.934 176.870 0.032 0.000 1.078 116 L CA 0.736 55.600 54.840 0.040 0.000 0.749 116 L CB -0.515 41.540 42.059 -0.007 0.000 0.901 116 L HN 0.263 nan 8.230 nan 0.000 0.433 117 C N -1.264 117.969 119.300 -0.112 0.000 2.440 117 C HA -0.205 4.255 4.460 -0.000 0.000 0.278 117 C C 2.738 177.823 174.990 0.157 0.000 1.295 117 C CA 0.352 59.350 59.018 -0.034 0.000 1.738 117 C CB -0.730 26.891 27.740 -0.198 0.000 1.987 117 C HN 0.515 nan 8.230 nan 0.000 0.492 118 Y N 0.209 120.559 120.300 0.083 0.000 2.145 118 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 118 Y C 2.227 178.266 175.900 0.233 0.000 1.145 118 Y CA 1.945 60.156 58.100 0.185 0.000 1.148 118 Y CB -0.597 37.944 38.460 0.134 0.000 0.981 118 Y HN 0.329 nan 8.280 nan 0.000 0.507 119 F N 1.131 121.207 119.950 0.209 0.000 2.171 119 F HA -0.226 4.300 4.527 -0.000 0.000 0.300 119 F C 1.952 177.730 175.800 -0.036 0.000 1.090 119 F CA 1.826 59.889 58.000 0.105 0.000 1.293 119 F CB -0.465 38.586 39.000 0.084 0.000 1.013 119 F HN 0.076 nan 8.300 nan 0.000 0.486 120 N N -0.849 117.820 118.700 -0.051 0.000 2.216 120 N HA -0.204 4.536 4.740 -0.000 0.000 0.183 120 N C 1.739 177.099 175.510 -0.251 0.000 1.017 120 N CA 1.431 54.297 53.050 -0.306 0.000 0.861 120 N CB -0.773 37.266 38.487 -0.748 0.000 0.986 120 N HN 0.470 nan 8.380 nan 0.000 0.428 121 Y N 0.633 120.783 120.300 -0.252 0.000 2.176 121 Y HA -0.042 4.507 4.550 -0.000 0.000 0.291 121 Y C 1.748 177.331 175.900 -0.528 0.000 1.122 121 Y CA 1.359 59.264 58.100 -0.324 0.000 1.128 121 Y CB 0.112 38.359 38.460 -0.354 0.000 1.005 121 Y HN 0.192 nan 8.280 nan 0.000 0.509 122 H N -0.778 118.211 119.070 -0.136 0.000 2.549 122 H HA 0.213 4.768 4.556 -0.000 0.000 0.279 122 H C -0.451 174.715 175.328 -0.270 0.000 1.018 122 H CA 0.258 56.165 56.048 -0.236 0.000 1.175 122 H CB 0.535 29.970 29.762 -0.544 0.000 1.485 122 H HN 0.330 nan 8.280 nan 0.000 0.543 123 D N -0.378 119.844 120.400 -0.297 0.000 2.895 123 D HA 0.034 4.674 4.640 -0.000 0.000 0.320 123 D C 1.385 177.389 176.300 -0.495 0.000 1.249 123 D CA -0.316 53.426 54.000 -0.431 0.000 0.997 123 D CB 1.692 42.069 40.800 -0.706 0.000 1.430 123 D HN -0.083 nan 8.370 nan 0.000 0.558 124 V N -1.265 118.341 119.914 -0.513 0.000 3.141 124 V HA 0.362 4.482 4.120 -0.000 0.000 0.265 124 V C 1.087 177.010 176.094 -0.285 0.000 1.126 124 V CA 1.033 63.149 62.300 -0.305 0.000 1.141 124 V CB -1.349 30.385 31.823 -0.149 0.000 0.743 124 V HN 0.864 nan 8.190 nan 0.000 0.492 125 G N 0.042 108.550 108.800 -0.487 0.000 2.728 125 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 125 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 125 G C 0.072 175.088 174.900 0.195 0.000 1.337 125 G CA -0.194 44.822 45.100 -0.140 0.000 0.861 125 G HN 0.411 nan 8.290 nan 0.000 0.597 126 I N 0.528 121.270 120.570 0.287 0.000 2.130 126 I HA -0.410 3.760 4.170 -0.000 0.000 0.241 126 I C 3.193 179.375 176.117 0.108 0.000 1.023 126 I CA 2.560 63.973 61.300 0.190 0.000 1.293 126 I CB -1.056 36.982 38.000 0.064 0.000 1.001 126 I HN 0.719 nan 8.210 nan 0.000 0.407 127 C N 0.543 119.870 119.300 0.045 0.000 2.396 127 C HA -0.249 4.211 4.460 -0.000 0.000 0.281 127 C C 2.933 177.940 174.990 0.029 0.000 1.208 127 C CA 1.646 60.674 59.018 0.016 0.000 1.754 127 C CB -0.963 26.770 27.740 -0.012 0.000 2.044 127 C HN 0.482 nan 8.230 nan 0.000 0.449 128 K N 1.230 121.642 120.400 0.021 0.000 2.160 128 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 128 K C 1.883 178.527 176.600 0.073 0.000 1.047 128 K CA 1.844 58.146 56.287 0.025 0.000 0.930 128 K CB -0.430 32.064 32.500 -0.011 0.000 0.720 128 K HN 0.448 nan 8.250 nan 0.000 0.450 129 A N -0.080 122.820 122.820 0.133 0.000 1.898 129 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 129 A C 2.261 179.939 177.584 0.157 0.000 1.181 129 A CA 1.675 53.838 52.037 0.209 0.000 0.620 129 A CB -0.607 18.650 19.000 0.429 0.000 0.819 129 A HN 0.134 nan 8.150 nan 0.000 0.442 130 V N -0.077 119.904 119.914 0.112 0.000 2.307 130 V HA -0.225 3.894 4.120 -0.000 0.000 0.245 130 V C 3.071 179.244 176.094 0.130 0.000 1.045 130 V CA 1.811 64.164 62.300 0.087 0.000 1.024 130 V CB -1.332 30.480 31.823 -0.019 0.000 0.651 130 V HN 0.605 nan 8.190 nan 0.000 0.449 131 A N -0.354 122.522 122.820 0.093 0.000 1.927 131 A HA -0.312 4.008 4.320 -0.000 0.000 0.220 131 A C 2.254 179.931 177.584 0.154 0.000 1.185 131 A CA 2.636 54.740 52.037 0.112 0.000 0.639 131 A CB -0.525 18.510 19.000 0.059 0.000 0.820 131 A HN 0.521 nan 8.150 nan 0.000 0.451 132 M N -1.652 118.026 119.600 0.131 0.000 2.099 132 M HA -0.077 4.402 4.480 -0.000 0.000 0.262 132 M C 2.224 178.613 176.300 0.149 0.000 1.067 132 M CA 1.489 56.861 55.300 0.120 0.000 1.124 132 M CB -0.435 32.224 32.600 0.098 0.000 1.353 132 M HN 0.449 nan 8.290 nan 0.000 0.410 133 L N -0.117 121.218 121.223 0.186 0.000 2.081 133 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 133 L C 2.061 179.076 176.870 0.242 0.000 1.080 133 L CA 1.970 56.933 54.840 0.205 0.000 0.754 133 L CB -0.620 41.590 42.059 0.251 0.000 0.893 133 L HN 0.419 nan 8.230 nan 0.000 0.433 134 W N 0.928 122.248 121.300 0.034 0.000 2.441 134 W HA -0.122 4.537 4.660 -0.000 0.000 0.302 134 W C 1.667 178.203 176.519 0.029 0.000 1.191 134 W CA 1.092 58.456 57.345 0.032 0.000 1.327 134 W CB 0.062 29.547 29.460 0.042 0.000 1.128 134 W HN 0.263 nan 8.180 nan 0.000 0.522 135 K N 0.987 121.509 120.400 0.203 0.000 3.025 135 K HA 0.085 4.405 4.320 -0.000 0.000 0.260 135 K C 0.081 176.703 176.600 0.036 0.000 1.023 135 K CA 0.006 56.350 56.287 0.095 0.000 1.194 135 K CB -0.492 32.071 32.500 0.105 0.000 1.094 135 K HN -0.001 nan 8.250 nan 0.000 0.460 136 L N 0.000 121.221 121.223 -0.004 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 42.044 42.059 -0.025 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502