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 3ae8_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 0.000 174.597 174.600 -0.005 0.000 1.055 35 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 35 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 36 S N 2.625 118.321 115.700 -0.006 0.000 2.269 36 S HA 0.256 4.726 4.470 -0.000 0.000 0.194 36 S C -0.262 174.336 174.600 -0.004 0.000 1.547 36 S CA -0.800 57.398 58.200 -0.003 0.000 1.186 36 S CB -0.399 62.800 63.200 -0.002 0.000 1.069 36 S HN 0.572 nan 8.310 nan 0.000 0.473 37 K N 2.630 123.029 120.400 -0.001 0.000 2.083 37 K HA 0.414 4.733 4.320 -0.000 0.000 0.246 37 K C 0.989 177.594 176.600 0.009 0.000 1.160 37 K CA -0.174 56.113 56.287 -0.001 0.000 1.060 37 K CB 0.454 32.954 32.500 -0.000 0.000 1.417 37 K HN 0.381 nan 8.250 nan 0.000 0.329 38 A N 2.763 125.585 122.820 0.002 0.000 1.903 38 A HA 0.047 4.366 4.320 -0.000 0.000 0.213 38 A C 2.252 179.843 177.584 0.010 0.000 1.185 38 A CA 0.966 53.007 52.037 0.006 0.000 0.628 38 A CB -0.325 18.671 19.000 -0.008 0.000 0.830 38 A HN 0.724 nan 8.150 nan 0.000 0.446 39 A N -0.870 121.946 122.820 -0.008 0.000 2.016 39 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 39 A C 2.355 179.975 177.584 0.060 0.000 1.162 39 A CA 1.819 53.855 52.037 -0.001 0.000 0.662 39 A CB -0.596 18.382 19.000 -0.036 0.000 0.812 39 A HN 0.503 nan 8.150 nan 0.000 0.450 40 S N -0.501 115.221 115.700 0.037 0.000 2.377 40 S HA 0.001 4.471 4.470 -0.000 0.000 0.223 40 S C 1.873 176.546 174.600 0.123 0.000 1.030 40 S CA 1.042 59.273 58.200 0.051 0.000 0.970 40 S CB -0.380 62.820 63.200 -0.000 0.000 0.830 40 S HN 0.497 nan 8.310 nan 0.000 0.473 41 L N 0.934 122.206 121.223 0.083 0.000 2.141 41 L HA -0.056 4.283 4.340 -0.000 0.000 0.209 41 L C 2.696 179.583 176.870 0.027 0.000 1.094 41 L CA 1.423 56.304 54.840 0.068 0.000 0.763 41 L CB -0.603 41.486 42.059 0.049 0.000 0.908 41 L HN 0.520 nan 8.230 nan 0.000 0.437 42 H N -0.973 118.044 119.070 -0.089 0.000 2.389 42 H HA -0.262 4.293 4.556 -0.000 0.000 0.299 42 H C 2.066 177.227 175.328 -0.280 0.000 1.081 42 H CA 1.994 57.871 56.048 -0.285 0.000 1.345 42 H CB -0.096 29.489 29.762 -0.294 0.000 1.393 42 H HN 0.478 nan 8.280 nan 0.000 0.520 43 W N 2.043 123.230 121.300 -0.189 0.000 2.358 43 W HA -0.165 4.494 4.660 -0.000 0.000 0.303 43 W C 2.308 178.724 176.519 -0.172 0.000 1.208 43 W CA 2.465 59.706 57.345 -0.172 0.000 1.274 43 W CB -0.338 29.081 29.460 -0.068 0.000 1.138 43 W HN 0.062 nan 8.180 nan 0.000 0.515 44 T N -0.279 114.325 114.554 0.083 0.000 2.746 44 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 44 T C 1.901 176.495 174.700 -0.176 0.000 1.039 44 T CA 1.715 63.793 62.100 -0.036 0.000 1.142 44 T CB -1.226 67.708 68.868 0.110 0.000 0.866 44 T HN 0.359 nan 8.240 nan 0.000 0.444 45 G N 1.383 110.069 108.800 -0.189 0.000 2.440 45 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.218 45 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.218 45 G C 1.448 176.322 174.900 -0.044 0.000 1.154 45 G CA 0.779 45.814 45.100 -0.107 0.000 0.767 45 G HN 0.531 nan 8.290 nan 0.000 0.552 46 E N 0.017 120.027 120.200 -0.318 0.000 2.110 46 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 46 E C 2.730 179.256 176.600 -0.124 0.000 0.988 46 E CA 0.602 56.914 56.400 -0.147 0.000 0.804 46 E CB 0.008 29.481 29.700 -0.378 0.000 0.745 46 E HN 0.210 nan 8.360 nan 0.000 0.458 47 R N 0.243 120.548 120.500 -0.324 0.000 2.153 47 R HA 0.009 4.348 4.340 -0.000 0.000 0.218 47 R C 2.276 178.497 176.300 -0.133 0.000 1.072 47 R CA 0.431 56.356 56.100 -0.292 0.000 0.990 47 R CB -0.600 29.392 30.300 -0.513 0.000 0.889 47 R HN 0.117 nan 8.270 nan 0.000 0.452 48 V N 1.541 121.406 119.914 -0.082 0.000 2.323 48 V HA -0.170 3.950 4.120 -0.000 0.000 0.244 48 V C 2.546 178.645 176.094 0.009 0.000 1.041 48 V CA 1.779 64.067 62.300 -0.021 0.000 1.025 48 V CB -0.543 31.286 31.823 0.009 0.000 0.656 48 V HN 0.153 nan 8.190 nan 0.000 0.451 49 V N -2.564 117.387 119.914 0.061 0.000 2.759 49 V HA -0.129 3.991 4.120 -0.000 0.000 0.256 49 V C 2.198 178.285 176.094 -0.012 0.000 1.080 49 V CA 2.018 64.354 62.300 0.060 0.000 1.101 49 V CB -0.703 31.200 31.823 0.134 0.000 0.698 49 V HN 0.442 nan 8.190 nan 0.000 0.477 50 S N 1.561 117.253 115.700 -0.013 0.000 2.355 50 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 50 S C 2.039 176.574 174.600 -0.108 0.000 1.031 50 S CA 1.705 59.836 58.200 -0.115 0.000 0.993 50 S CB -0.267 62.908 63.200 -0.042 0.000 0.859 50 S HN 0.833 nan 8.310 nan 0.000 0.453 51 V N 0.113 119.986 119.914 -0.067 0.000 2.759 51 V HA 0.020 4.140 4.120 -0.000 0.000 0.256 51 V C 2.030 178.096 176.094 -0.046 0.000 1.080 51 V CA 1.074 63.343 62.300 -0.053 0.000 1.101 51 V CB -0.806 30.994 31.823 -0.038 0.000 0.698 51 V HN 0.298 nan 8.190 nan 0.000 0.477 52 L N -0.394 120.803 121.223 -0.043 0.000 2.044 52 L HA 0.092 4.432 4.340 -0.000 0.000 0.205 52 L C 2.267 179.108 176.870 -0.048 0.000 1.075 52 L CA 1.922 56.742 54.840 -0.033 0.000 0.747 52 L CB -0.543 41.506 42.059 -0.018 0.000 0.903 52 L HN 0.361 nan 8.230 nan 0.000 0.435 53 L N -1.077 120.095 121.223 -0.084 0.000 2.141 53 L HA -0.141 4.198 4.340 -0.000 0.000 0.209 53 L C 2.202 179.013 176.870 -0.099 0.000 1.094 53 L CA 1.531 56.305 54.840 -0.109 0.000 0.763 53 L CB -0.664 41.270 42.059 -0.208 0.000 0.908 53 L HN 0.334 nan 8.230 nan 0.000 0.437 54 L N -0.687 120.477 121.223 -0.098 0.000 2.141 54 L HA 0.034 4.373 4.340 -0.000 0.000 0.209 54 L C 2.215 179.054 176.870 -0.051 0.000 1.094 54 L CA 1.889 56.684 54.840 -0.075 0.000 0.763 54 L CB -1.049 40.969 42.059 -0.068 0.000 0.908 54 L HN 0.275 nan 8.230 nan 0.000 0.437 55 G N -1.068 107.707 108.800 -0.041 0.000 2.430 55 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.216 55 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.216 55 G C 1.535 176.425 174.900 -0.018 0.000 1.146 55 G CA 0.592 45.677 45.100 -0.025 0.000 0.793 55 G HN 0.390 nan 8.290 nan 0.000 0.537 56 L N 0.024 121.234 121.223 -0.021 0.000 2.179 56 L HA 0.153 4.493 4.340 -0.000 0.000 0.208 56 L C 2.756 179.621 176.870 -0.010 0.000 1.096 56 L CA 0.164 54.998 54.840 -0.010 0.000 0.779 56 L CB -0.215 41.839 42.059 -0.009 0.000 0.922 56 L HN 0.162 nan 8.230 nan 0.000 0.443 57 L N 0.016 121.224 121.223 -0.026 0.000 2.017 57 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 57 L C -0.121 176.741 176.870 -0.013 0.000 1.073 57 L CA 1.498 56.320 54.840 -0.031 0.000 0.745 57 L CB -1.688 40.337 42.059 -0.057 0.000 0.894 57 L HN 0.275 nan 8.230 nan 0.000 0.432 58 P HA -0.029 nan 4.420 nan 0.000 0.222 58 P C 1.338 178.684 177.300 0.077 0.000 1.153 58 P CA 1.127 64.239 63.100 0.021 0.000 0.798 58 P CB 0.061 31.756 31.700 -0.008 0.000 0.796 59 A N 0.322 123.166 122.820 0.040 0.000 1.969 59 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 59 A C 2.258 179.863 177.584 0.036 0.000 1.169 59 A CA 1.740 53.799 52.037 0.036 0.000 0.635 59 A CB -1.401 17.610 19.000 0.018 0.000 0.810 59 A HN 0.197 nan 8.150 nan 0.000 0.445 60 A N -1.721 121.122 122.820 0.038 0.000 1.968 60 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 60 A C 2.047 179.654 177.584 0.040 0.000 1.169 60 A CA 1.376 53.428 52.037 0.026 0.000 0.638 60 A CB -0.648 18.361 19.000 0.014 0.000 0.812 60 A HN 0.699 nan 8.150 nan 0.000 0.446 61 Y N 0.375 120.642 120.300 -0.055 0.000 2.263 61 Y HA -0.063 4.487 4.550 -0.000 0.000 0.292 61 Y C 1.802 177.677 175.900 -0.041 0.000 1.130 61 Y CA 1.713 59.777 58.100 -0.060 0.000 1.179 61 Y CB -0.155 38.261 38.460 -0.073 0.000 0.998 61 Y HN 0.209 nan 8.280 nan 0.000 0.532 62 L N -0.066 121.154 121.223 -0.005 0.000 2.068 62 L HA -0.089 4.251 4.340 -0.000 0.000 0.204 62 L C 0.026 176.839 176.870 -0.094 0.000 1.076 62 L CA 0.866 55.662 54.840 -0.074 0.000 0.753 62 L CB -0.316 41.759 42.059 0.027 0.000 0.910 62 L HN 0.098 nan 8.230 nan 0.000 0.439 63 N N 0.296 118.966 118.700 -0.049 0.000 2.696 63 N HA 0.228 4.968 4.740 -0.000 0.000 0.246 63 N C -2.405 173.083 175.510 -0.037 0.000 1.057 63 N CA -1.200 51.824 53.050 -0.043 0.000 0.867 63 N CB 1.143 39.618 38.487 -0.019 0.000 1.141 63 N HN -0.037 nan 8.380 nan 0.000 0.517 64 P HA 0.164 nan 4.420 nan 0.000 0.211 64 P C 0.443 177.725 177.300 -0.031 0.000 1.833 64 P CA -0.448 62.627 63.100 -0.042 0.000 0.938 64 P CB -0.631 31.032 31.700 -0.061 0.000 1.808 65 C N -2.348 116.941 119.300 -0.018 0.000 2.396 65 C HA 0.463 4.923 4.460 -0.000 0.000 0.359 65 C C 2.315 177.307 174.990 0.003 0.000 1.307 65 C CA -0.170 58.843 59.018 -0.009 0.000 2.392 65 C CB 0.233 27.974 27.740 0.002 0.000 2.245 65 C HN 0.299 nan 8.230 nan 0.000 0.615 66 S N 0.203 115.912 115.700 0.016 0.000 2.402 66 S HA -0.040 4.430 4.470 -0.000 0.000 0.229 66 S C 2.042 176.735 174.600 0.154 0.000 1.021 66 S CA 1.457 59.685 58.200 0.047 0.000 0.974 66 S CB -0.675 62.566 63.200 0.067 0.000 0.800 66 S HN 1.107 nan 8.310 nan 0.000 0.484 67 A N 0.779 123.680 122.820 0.135 0.000 1.969 67 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 67 A C 2.076 179.746 177.584 0.144 0.000 1.169 67 A CA 1.667 53.800 52.037 0.161 0.000 0.635 67 A CB -0.579 18.471 19.000 0.084 0.000 0.810 67 A HN 0.591 nan 8.150 nan 0.000 0.445 68 M N -0.052 119.596 119.600 0.080 0.000 2.254 68 M HA -0.069 4.410 4.480 -0.000 0.000 0.265 68 M C 1.153 177.480 176.300 0.045 0.000 1.066 68 M CA 1.544 56.876 55.300 0.055 0.000 1.123 68 M CB -0.360 32.254 32.600 0.024 0.000 1.388 68 M HN 0.350 nan 8.290 nan 0.000 0.425 69 D N -0.935 119.468 120.400 0.005 0.000 2.123 69 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 69 D C 1.843 178.078 176.300 -0.108 0.000 0.992 69 D CA 1.670 55.614 54.000 -0.093 0.000 0.833 69 D CB -0.381 40.286 40.800 -0.222 0.000 0.954 69 D HN 0.466 nan 8.370 nan 0.000 0.455 70 Y N 1.292 121.620 120.300 0.048 0.000 2.263 70 Y HA -0.149 4.401 4.550 -0.000 0.000 0.292 70 Y C 2.813 178.774 175.900 0.103 0.000 1.130 70 Y CA 1.220 59.356 58.100 0.061 0.000 1.179 70 Y CB -0.276 38.215 38.460 0.052 0.000 0.998 70 Y HN -0.022 nan 8.280 nan 0.000 0.532 71 S N -0.386 115.448 115.700 0.223 0.000 2.406 71 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 71 S C 1.875 176.539 174.600 0.108 0.000 1.020 71 S CA 0.977 59.267 58.200 0.150 0.000 0.965 71 S CB -0.683 62.578 63.200 0.102 0.000 0.798 71 S HN 0.341 nan 8.310 nan 0.000 0.488 72 L N 1.818 123.091 121.223 0.084 0.000 2.109 72 L HA 0.343 4.683 4.340 -0.000 0.000 0.207 72 L C 2.647 179.561 176.870 0.075 0.000 1.086 72 L CA 1.393 56.264 54.840 0.053 0.000 0.760 72 L CB -1.065 41.008 42.059 0.024 0.000 0.910 72 L HN 0.357 nan 8.230 nan 0.000 0.437 73 A N -0.816 122.066 122.820 0.102 0.000 1.969 73 A HA -0.013 4.306 4.320 -0.000 0.000 0.218 73 A C 2.383 180.155 177.584 0.312 0.000 1.169 73 A CA 1.426 53.552 52.037 0.148 0.000 0.635 73 A CB -0.832 18.210 19.000 0.070 0.000 0.810 73 A HN 0.489 nan 8.150 nan 0.000 0.445 74 A N -0.279 122.742 122.820 0.336 0.000 1.929 74 A HA 0.300 4.619 4.320 -0.000 0.000 0.216 74 A C 2.437 180.042 177.584 0.034 0.000 1.176 74 A CA 1.664 53.840 52.037 0.231 0.000 0.628 74 A CB -0.794 18.315 19.000 0.181 0.000 0.816 74 A HN 0.902 nan 8.150 nan 0.000 0.444 75 A N -0.697 122.152 122.820 0.048 0.000 1.897 75 A HA 0.109 4.429 4.320 -0.000 0.000 0.215 75 A C 2.012 179.613 177.584 0.028 0.000 1.181 75 A CA 1.399 53.441 52.037 0.009 0.000 0.620 75 A CB -0.505 18.496 19.000 0.002 0.000 0.821 75 A HN 0.369 nan 8.150 nan 0.000 0.443 76 L N 0.418 121.672 121.223 0.051 0.000 2.046 76 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 76 L C 2.987 179.906 176.870 0.082 0.000 1.077 76 L CA 2.502 57.382 54.840 0.066 0.000 0.747 76 L CB -0.802 41.292 42.059 0.058 0.000 0.896 76 L HN 0.646 nan 8.230 nan 0.000 0.432 77 T N -3.481 111.118 114.554 0.074 0.000 2.770 77 T HA -0.151 4.199 4.350 -0.000 0.000 0.263 77 T C 1.994 176.668 174.700 -0.044 0.000 1.039 77 T CA 0.953 63.083 62.100 0.051 0.000 1.142 77 T CB -0.672 68.259 68.868 0.105 0.000 0.868 77 T HN 0.215 nan 8.240 nan 0.000 0.435 78 L N 0.263 121.395 121.223 -0.153 0.000 2.005 78 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 78 L C 2.888 179.588 176.870 -0.283 0.000 1.072 78 L CA 2.055 56.673 54.840 -0.370 0.000 0.744 78 L CB -0.437 41.331 42.059 -0.485 0.000 0.895 78 L HN 0.403 nan 8.230 nan 0.000 0.433 79 H N -0.796 118.182 119.070 -0.154 0.000 2.387 79 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 79 H C 1.938 177.295 175.328 0.048 0.000 1.090 79 H CA 1.782 57.827 56.048 -0.006 0.000 1.332 79 H CB -0.235 29.532 29.762 0.007 0.000 1.386 79 H HN 0.345 nan 8.280 nan 0.000 0.516 80 G N -1.347 107.492 108.800 0.064 0.000 2.408 80 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 80 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 80 G C 1.605 176.526 174.900 0.036 0.000 1.150 80 G CA 1.014 46.140 45.100 0.043 0.000 0.776 80 G HN 0.583 nan 8.290 nan 0.000 0.542 81 H N -1.017 118.016 119.070 -0.062 0.000 2.326 81 H HA -0.058 4.498 4.556 -0.000 0.000 0.301 81 H C 2.069 177.452 175.328 0.091 0.000 1.081 81 H CA 1.623 57.648 56.048 -0.037 0.000 1.334 81 H CB -0.146 29.527 29.762 -0.149 0.000 1.385 81 H HN 0.348 nan 8.280 nan 0.000 0.504 82 W N 0.808 122.074 121.300 -0.057 0.000 2.595 82 W HA 0.178 4.838 4.660 -0.000 0.000 0.257 82 W C 2.426 178.853 176.519 -0.154 0.000 1.267 82 W CA 0.990 58.278 57.345 -0.095 0.000 1.300 82 W CB -1.023 28.393 29.460 -0.074 0.000 1.120 82 W HN 0.393 nan 8.180 nan 0.000 0.618 83 G N 0.608 109.403 108.800 -0.008 0.000 2.424 83 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.214 83 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.214 83 G C 1.353 176.242 174.900 -0.018 0.000 1.202 83 G CA 1.032 46.086 45.100 -0.076 0.000 0.793 83 G HN -0.010 nan 8.290 nan 0.000 0.534 84 I N 2.162 122.722 120.570 -0.017 0.000 2.454 84 I HA -0.068 4.101 4.170 -0.000 0.000 0.254 84 I C 2.996 179.099 176.117 -0.023 0.000 1.156 84 I CA 1.164 62.461 61.300 -0.004 0.000 1.433 84 I CB -1.655 36.346 38.000 0.001 0.000 1.082 84 I HN 0.232 nan 8.210 nan 0.000 0.432 85 G N 0.697 109.460 108.800 -0.063 0.000 2.442 85 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 85 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 85 G C 1.545 176.434 174.900 -0.019 0.000 1.141 85 G CA 0.362 45.430 45.100 -0.053 0.000 0.763 85 G HN 0.362 nan 8.290 nan 0.000 0.554 86 Q N 0.032 119.831 119.800 -0.001 0.000 2.187 86 Q HA 0.032 4.372 4.340 -0.000 0.000 0.199 86 Q C 2.953 178.926 176.000 -0.044 0.000 0.957 86 Q CA 0.724 56.518 55.803 -0.016 0.000 0.857 86 Q CB -0.410 28.329 28.738 0.001 0.000 0.929 86 Q HN 0.450 nan 8.270 nan 0.000 0.453 87 V N 0.393 120.304 119.914 -0.004 0.000 2.358 87 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 87 V C 2.482 178.604 176.094 0.047 0.000 1.047 87 V CA 1.239 63.565 62.300 0.043 0.000 1.035 87 V CB -0.697 31.210 31.823 0.141 0.000 0.658 87 V HN 0.062 nan 8.190 nan 0.000 0.452 88 V N 1.191 121.129 119.914 0.039 0.000 2.295 88 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 88 V C 2.685 178.776 176.094 -0.004 0.000 1.049 88 V CA 2.572 64.896 62.300 0.040 0.000 1.024 88 V CB -1.228 30.608 31.823 0.021 0.000 0.648 88 V HN 0.806 nan 8.190 nan 0.000 0.447 89 T N -2.857 111.672 114.554 -0.043 0.000 3.155 89 T HA -0.110 4.240 4.350 -0.000 0.000 0.264 89 T C 1.133 175.766 174.700 -0.112 0.000 1.160 89 T CA 1.280 63.342 62.100 -0.064 0.000 1.075 89 T CB -0.239 68.590 68.868 -0.065 0.000 0.921 89 T HN 0.431 nan 8.240 nan 0.000 0.533 90 D N 0.020 120.300 120.400 -0.200 0.000 2.431 90 D HA 0.176 4.816 4.640 -0.000 0.000 0.235 90 D C 1.287 177.353 176.300 -0.389 0.000 0.980 90 D CA 0.669 54.437 54.000 -0.387 0.000 0.912 90 D CB -0.028 40.364 40.800 -0.680 0.000 1.056 90 D HN 0.541 nan 8.370 nan 0.000 0.494 91 Y N 0.103 120.403 120.300 0.001 0.000 2.522 91 Y HA 0.216 4.766 4.550 -0.000 0.000 0.277 91 Y C 0.848 176.748 175.900 0.000 0.000 1.104 91 Y CA -0.266 57.835 58.100 0.001 0.000 1.260 91 Y CB 0.418 38.880 38.460 0.002 0.000 1.151 91 Y HN -0.310 nan 8.280 nan 0.000 0.539 92 V N 2.958 122.950 119.914 0.129 0.000 2.521 92 V HA -0.022 4.098 4.120 -0.000 0.000 0.286 92 V C 1.013 177.132 176.094 0.041 0.000 1.034 92 V CA -0.292 62.052 62.300 0.074 0.000 1.045 92 V CB 1.062 32.918 31.823 0.054 0.000 0.974 92 V HN 0.336 nan 8.190 nan 0.000 0.480 93 R N 3.134 123.656 120.500 0.037 0.000 2.096 93 R HA 0.132 4.472 4.340 -0.000 0.000 0.235 93 R C 1.091 177.398 176.300 0.011 0.000 1.127 93 R CA 0.899 57.012 56.100 0.022 0.000 0.968 93 R CB -0.774 29.540 30.300 0.022 0.000 0.861 93 R HN 1.156 nan 8.270 nan 0.000 0.440 94 G N -0.271 108.535 108.800 0.011 0.000 2.525 94 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.685 94 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.685 94 G C -0.486 174.417 174.900 0.005 0.000 1.290 94 G CA -0.203 44.900 45.100 0.005 0.000 0.915 94 G HN 0.103 nan 8.290 nan 0.000 0.548 95 D N -2.242 118.160 120.400 0.003 0.000 2.921 95 D HA -0.287 4.353 4.640 -0.000 0.000 0.202 95 D C 1.415 177.719 176.300 0.006 0.000 1.082 95 D CA 3.275 57.277 54.000 0.003 0.000 1.014 95 D CB -1.218 39.583 40.800 0.001 0.000 1.120 95 D HN 1.791 nan 8.370 nan 0.000 0.416 96 A N -0.915 121.910 122.820 0.009 0.000 1.633 96 A HA 0.325 4.645 4.320 -0.000 0.000 0.212 96 A C 1.656 179.248 177.584 0.013 0.000 1.823 96 A CA 0.330 52.373 52.037 0.010 0.000 1.343 96 A CB -0.102 18.904 19.000 0.009 0.000 1.309 96 A HN 0.114 nan 8.150 nan 0.000 0.404 97 L N -0.336 120.896 121.223 0.015 0.000 2.416 97 L HA 0.080 4.420 4.340 -0.000 0.000 0.216 97 L C 2.396 179.278 176.870 0.021 0.000 1.098 97 L CA 1.032 55.883 54.840 0.018 0.000 0.840 97 L CB 0.237 42.308 42.059 0.021 0.000 0.981 97 L HN 0.556 nan 8.230 nan 0.000 0.462 98 Q N 0.486 120.296 119.800 0.017 0.000 2.084 98 Q HA -0.290 4.050 4.340 -0.000 0.000 0.202 98 Q C 2.140 178.151 176.000 0.019 0.000 0.978 98 Q CA 1.944 57.757 55.803 0.015 0.000 0.844 98 Q CB -0.018 28.724 28.738 0.007 0.000 0.898 98 Q HN 0.249 nan 8.270 nan 0.000 0.426 99 K N -1.008 119.403 120.400 0.019 0.000 2.057 99 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 99 K C 1.851 178.469 176.600 0.030 0.000 1.049 99 K CA 1.157 57.458 56.287 0.023 0.000 0.931 99 K CB -0.213 32.299 32.500 0.020 0.000 0.714 99 K HN 0.270 nan 8.250 nan 0.000 0.440 100 A N 0.822 123.658 122.820 0.027 0.000 1.929 100 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 100 A C 2.250 179.855 177.584 0.036 0.000 1.176 100 A CA 1.616 53.671 52.037 0.030 0.000 0.628 100 A CB -0.575 18.439 19.000 0.024 0.000 0.816 100 A HN 0.444 nan 8.150 nan 0.000 0.444 101 A N -0.498 122.342 122.820 0.035 0.000 1.929 101 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 101 A C 2.079 179.691 177.584 0.047 0.000 1.176 101 A CA 1.490 53.550 52.037 0.039 0.000 0.628 101 A CB -0.271 18.751 19.000 0.036 0.000 0.816 101 A HN 0.310 nan 8.150 nan 0.000 0.444 102 K N -0.106 120.322 120.400 0.047 0.000 2.155 102 K HA 0.036 4.356 4.320 -0.000 0.000 0.203 102 K C 2.169 178.826 176.600 0.095 0.000 1.052 102 K CA 1.158 57.482 56.287 0.062 0.000 0.948 102 K CB -0.444 32.087 32.500 0.051 0.000 0.728 102 K HN 0.446 nan 8.250 nan 0.000 0.448 103 A N 0.765 123.632 122.820 0.077 0.000 1.930 103 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 103 A C 2.403 180.041 177.584 0.090 0.000 1.176 103 A CA 1.677 53.763 52.037 0.082 0.000 0.632 103 A CB -0.795 18.241 19.000 0.061 0.000 0.819 103 A HN 0.345 nan 8.150 nan 0.000 0.445 104 G N -0.263 108.582 108.800 0.075 0.000 2.422 104 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.218 104 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.218 104 G C 1.457 176.412 174.900 0.092 0.000 1.140 104 G CA 1.187 46.330 45.100 0.071 0.000 0.775 104 G HN 0.470 nan 8.290 nan 0.000 0.545 105 L N 0.039 121.329 121.223 0.111 0.000 2.072 105 L HA 0.226 4.566 4.340 -0.000 0.000 0.205 105 L C 2.454 179.471 176.870 0.244 0.000 1.079 105 L CA 1.266 56.196 54.840 0.151 0.000 0.752 105 L CB -0.532 41.590 42.059 0.105 0.000 0.906 105 L HN 0.155 nan 8.230 nan 0.000 0.436 106 L N 0.032 121.409 121.223 0.257 0.000 2.083 106 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 106 L C 2.474 179.415 176.870 0.118 0.000 1.083 106 L CA 1.999 56.953 54.840 0.188 0.000 0.752 106 L CB -0.939 41.210 42.059 0.150 0.000 0.899 106 L HN 0.302 nan 8.230 nan 0.000 0.433 107 A N -0.803 122.106 122.820 0.149 0.000 1.898 107 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 107 A C 2.341 180.098 177.584 0.289 0.000 1.181 107 A CA 1.898 54.060 52.037 0.207 0.000 0.620 107 A CB -0.857 18.250 19.000 0.179 0.000 0.819 107 A HN 0.487 nan 8.150 nan 0.000 0.442 108 L N -0.529 120.810 121.223 0.194 0.000 2.056 108 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 108 L C 2.693 179.681 176.870 0.197 0.000 1.078 108 L CA 1.543 56.487 54.840 0.175 0.000 0.749 108 L CB -0.147 41.978 42.059 0.109 0.000 0.901 108 L HN 0.357 nan 8.230 nan 0.000 0.433 109 S N -0.309 115.489 115.700 0.163 0.000 2.383 109 S HA -0.121 4.348 4.470 -0.000 0.000 0.227 109 S C 2.031 176.682 174.600 0.084 0.000 1.026 109 S CA 1.026 59.287 58.200 0.102 0.000 0.981 109 S CB -0.218 62.983 63.200 0.000 0.000 0.818 109 S HN 0.584 nan 8.310 nan 0.000 0.472 110 A N 0.700 123.566 122.820 0.077 0.000 1.898 110 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 110 A C 1.816 179.426 177.584 0.044 0.000 1.181 110 A CA 1.141 53.202 52.037 0.040 0.000 0.620 110 A CB -0.814 18.172 19.000 -0.023 0.000 0.819 110 A HN 0.473 nan 8.150 nan 0.000 0.442 111 F N 0.648 120.631 119.950 0.055 0.000 2.234 111 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 111 F C 2.685 178.516 175.800 0.050 0.000 1.087 111 F CA 1.817 59.841 58.000 0.041 0.000 1.340 111 F CB -0.376 38.637 39.000 0.021 0.000 1.031 111 F HN 0.160 nan 8.300 nan 0.000 0.500 112 T N -0.178 114.520 114.554 0.241 0.000 2.770 112 T HA -0.204 4.146 4.350 -0.000 0.000 0.263 112 T C 1.728 176.529 174.700 0.167 0.000 1.039 112 T CA 1.255 63.458 62.100 0.172 0.000 1.142 112 T CB -0.658 68.298 68.868 0.147 0.000 0.868 112 T HN 0.219 nan 8.240 nan 0.000 0.435 113 F N 2.227 122.197 119.950 0.033 0.000 2.186 113 F HA 0.104 4.631 4.527 -0.000 0.000 0.299 113 F C 2.400 178.229 175.800 0.049 0.000 1.090 113 F CA 0.791 58.805 58.000 0.023 0.000 1.307 113 F CB -0.599 38.390 39.000 -0.018 0.000 1.019 113 F HN 0.131 nan 8.300 nan 0.000 0.489 114 A N 0.143 122.945 122.820 -0.030 0.000 1.930 114 A HA 0.033 4.352 4.320 -0.000 0.000 0.217 114 A C 2.484 180.057 177.584 -0.019 0.000 1.175 114 A CA 1.416 53.391 52.037 -0.104 0.000 0.627 114 A CB -1.735 17.209 19.000 -0.093 0.000 0.815 114 A HN 0.478 nan 8.150 nan 0.000 0.443 115 G N -0.211 108.616 108.800 0.044 0.000 2.422 115 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 115 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 115 G C 1.545 176.538 174.900 0.155 0.000 1.146 115 G CA 1.017 46.183 45.100 0.109 0.000 0.769 115 G HN 0.420 nan 8.290 nan 0.000 0.547 116 L N -0.120 121.136 121.223 0.055 0.000 2.109 116 L HA -0.049 4.290 4.340 -0.000 0.000 0.207 116 L C 2.952 179.836 176.870 0.023 0.000 1.086 116 L CA 0.491 55.354 54.840 0.038 0.000 0.760 116 L CB -0.349 41.700 42.059 -0.015 0.000 0.910 116 L HN 0.234 nan 8.230 nan 0.000 0.437 117 C N -1.300 117.941 119.300 -0.098 0.000 2.440 117 C HA -0.210 4.250 4.460 -0.000 0.000 0.278 117 C C 2.717 177.802 174.990 0.158 0.000 1.295 117 C CA 0.411 59.407 59.018 -0.036 0.000 1.738 117 C CB -0.723 26.897 27.740 -0.199 0.000 1.987 117 C HN 0.534 nan 8.230 nan 0.000 0.492 118 Y N -0.044 120.310 120.300 0.091 0.000 2.224 118 Y HA -0.185 4.365 4.550 -0.000 0.000 0.289 118 Y C 2.153 178.204 175.900 0.252 0.000 1.146 118 Y CA 1.731 59.960 58.100 0.215 0.000 1.182 118 Y CB -0.531 38.021 38.460 0.154 0.000 0.983 118 Y HN 0.343 nan 8.280 nan 0.000 0.524 119 F N 0.900 120.942 119.950 0.152 0.000 2.234 119 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 119 F C 1.860 177.617 175.800 -0.072 0.000 1.087 119 F CA 1.569 59.598 58.000 0.048 0.000 1.340 119 F CB -0.323 38.711 39.000 0.056 0.000 1.031 119 F HN 0.049 nan 8.300 nan 0.000 0.500 120 N N -1.199 117.485 118.700 -0.027 0.000 2.354 120 N HA -0.162 4.578 4.740 -0.000 0.000 0.179 120 N C 1.433 176.831 175.510 -0.187 0.000 1.021 120 N CA 1.014 53.903 53.050 -0.268 0.000 0.887 120 N CB -0.482 37.543 38.487 -0.770 0.000 0.974 120 N HN 0.413 nan 8.380 nan 0.000 0.437 121 Y N 0.284 120.459 120.300 -0.208 0.000 2.396 121 Y HA 0.112 4.662 4.550 -0.000 0.000 0.292 121 Y C 1.733 177.331 175.900 -0.503 0.000 1.128 121 Y CA 1.099 59.043 58.100 -0.260 0.000 1.194 121 Y CB 0.174 38.498 38.460 -0.228 0.000 1.124 121 Y HN 0.134 nan 8.280 nan 0.000 0.543 122 H N -0.903 117.993 119.070 -0.289 0.000 2.652 122 H HA 0.215 4.770 4.556 -0.000 0.000 0.274 122 H C -0.334 174.752 175.328 -0.403 0.000 1.021 122 H CA 0.335 56.138 56.048 -0.409 0.000 1.187 122 H CB 0.703 30.036 29.762 -0.715 0.000 1.505 122 H HN 0.295 nan 8.280 nan 0.000 0.530 123 D N -0.361 119.798 120.400 -0.401 0.000 2.867 123 D HA 0.045 4.684 4.640 -0.000 0.000 0.308 123 D C 1.519 177.511 176.300 -0.513 0.000 1.202 123 D CA -0.271 53.412 54.000 -0.529 0.000 1.035 123 D CB 1.841 42.070 40.800 -0.953 0.000 1.427 123 D HN -0.079 nan 8.370 nan 0.000 0.570 124 V N -1.357 118.252 119.914 -0.509 0.000 2.759 124 V HA 0.320 4.440 4.120 -0.000 0.000 0.256 124 V C 1.114 177.070 176.094 -0.229 0.000 1.080 124 V CA 1.289 63.418 62.300 -0.285 0.000 1.101 124 V CB -1.418 30.314 31.823 -0.151 0.000 0.698 124 V HN 0.872 nan 8.190 nan 0.000 0.477 125 G N 0.586 109.196 108.800 -0.317 0.000 2.663 125 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 125 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 125 G C -0.026 175.018 174.900 0.239 0.000 1.246 125 G CA -0.223 44.845 45.100 -0.054 0.000 0.795 125 G HN 1.120 nan 8.290 nan 0.000 0.627 126 I N -1.865 118.848 120.570 0.239 0.000 2.614 126 I HA -0.015 4.155 4.170 -0.000 0.000 0.258 126 I C 2.463 178.631 176.117 0.085 0.000 1.189 126 I CA 1.532 62.935 61.300 0.172 0.000 1.462 126 I CB -0.728 37.299 38.000 0.044 0.000 1.092 126 I HN 0.445 nan 8.210 nan 0.000 0.442 127 C N 1.255 120.583 119.300 0.046 0.000 2.476 127 C HA -0.052 4.408 4.460 -0.000 0.000 0.278 127 C C 2.787 177.796 174.990 0.032 0.000 1.274 127 C CA 1.071 60.101 59.018 0.019 0.000 1.713 127 C CB -0.721 27.015 27.740 -0.006 0.000 2.039 127 C HN 0.514 nan 8.230 nan 0.000 0.484 128 K N 1.438 121.862 120.400 0.040 0.000 2.217 128 K HA 0.081 4.400 4.320 -0.000 0.000 0.202 128 K C 1.896 178.551 176.600 0.092 0.000 1.051 128 K CA 1.283 57.595 56.287 0.041 0.000 0.952 128 K CB -0.322 32.181 32.500 0.004 0.000 0.736 128 K HN 0.377 nan 8.250 nan 0.000 0.453 129 A N -0.067 122.848 122.820 0.159 0.000 1.898 129 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 129 A C 2.175 179.849 177.584 0.149 0.000 1.181 129 A CA 1.733 53.896 52.037 0.210 0.000 0.620 129 A CB -0.614 18.570 19.000 0.305 0.000 0.819 129 A HN 0.105 nan 8.150 nan 0.000 0.442 130 V N -0.194 119.788 119.914 0.114 0.000 2.379 130 V HA -0.180 3.939 4.120 -0.000 0.000 0.245 130 V C 3.042 179.233 176.094 0.161 0.000 1.044 130 V CA 1.710 64.082 62.300 0.120 0.000 1.036 130 V CB -1.279 30.549 31.823 0.008 0.000 0.664 130 V HN 0.594 nan 8.190 nan 0.000 0.453 131 A N -0.275 122.607 122.820 0.104 0.000 1.908 131 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 131 A C 2.236 179.902 177.584 0.137 0.000 1.181 131 A CA 2.444 54.545 52.037 0.106 0.000 0.627 131 A CB -0.494 18.537 19.000 0.051 0.000 0.818 131 A HN 0.517 nan 8.150 nan 0.000 0.445 132 M N -1.594 118.078 119.600 0.120 0.000 2.200 132 M HA -0.001 4.479 4.480 -0.000 0.000 0.265 132 M C 2.136 178.512 176.300 0.126 0.000 1.066 132 M CA 1.107 56.470 55.300 0.106 0.000 1.127 132 M CB -0.252 32.400 32.600 0.086 0.000 1.379 132 M HN 0.437 nan 8.290 nan 0.000 0.420 133 L N -0.586 120.737 121.223 0.167 0.000 2.141 133 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 133 L C 1.996 178.974 176.870 0.181 0.000 1.094 133 L CA 1.682 56.621 54.840 0.165 0.000 0.763 133 L CB -0.447 41.734 42.059 0.203 0.000 0.908 133 L HN 0.423 nan 8.230 nan 0.000 0.437 134 W N 0.878 122.195 121.300 0.028 0.000 2.658 134 W HA -0.076 4.584 4.660 -0.000 0.000 0.263 134 W C 1.683 178.217 176.519 0.025 0.000 1.274 134 W CA 1.145 58.507 57.345 0.027 0.000 1.343 134 W CB 0.256 29.738 29.460 0.037 0.000 1.106 134 W HN 0.343 nan 8.180 nan 0.000 0.615 135 K N 0.191 120.694 120.400 0.172 0.000 2.410 135 K HA 0.102 4.422 4.320 -0.000 0.000 0.200 135 K C 0.695 177.311 176.600 0.028 0.000 1.023 135 K CA -0.159 56.181 56.287 0.088 0.000 1.149 135 K CB -0.214 32.345 32.500 0.099 0.000 0.859 135 K HN 0.064 nan 8.250 nan 0.000 0.514 136 L N 0.000 121.224 121.223 0.002 0.000 2.949 136 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 136 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 136 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502