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 1z07_1_A DATA FIRST_RESID 18 DATA SEQUENCE SICQFKLVLL GESAVGKSSL VLRFVKGQFH EYQESTIQAA FLTQTVCLDD DATA SEQUENCE TTVKFEIWDT AGQERYHSLA PMYYRGAQAA IVVYDITNTD TFARAKNWVK DATA SEQUENCE ELQRQASPNI VIALAGNKAD LASKRAVEFQ EAQAYADDNS LLFMETSAKT DATA SEQUENCE AMNVNEIFMA IAKKL 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.574 174.600 -0.044 0.000 1.055 18 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 18 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 19 I N 2.043 122.575 120.570 -0.063 0.000 2.498 19 I HA 0.593 4.760 4.170 -0.006 0.000 0.290 19 I C -0.634 175.389 176.117 -0.156 0.000 1.032 19 I CA -0.796 60.443 61.300 -0.101 0.000 1.073 19 I CB 1.866 39.813 38.000 -0.089 0.000 1.251 19 I HN 0.660 nan 8.210 nan 0.000 0.426 20 C N 4.221 123.366 119.300 -0.258 0.000 2.455 20 C HA 0.558 5.014 4.460 -0.006 0.000 0.320 20 C C -0.190 174.393 174.990 -0.679 0.000 1.226 20 C CA -0.531 58.203 59.018 -0.474 0.000 1.569 20 C CB 1.556 28.956 27.740 -0.566 0.000 2.200 20 C HN 0.734 nan 8.230 nan 0.000 0.491 21 Q N 1.844 121.231 119.800 -0.688 0.000 2.340 21 Q HA 0.705 5.042 4.340 -0.006 0.000 0.268 21 Q C -1.844 173.814 176.000 -0.571 0.000 1.031 21 Q CA -0.228 55.244 55.803 -0.551 0.000 0.804 21 Q CB 1.037 29.642 28.738 -0.222 0.000 1.286 21 Q HN 0.723 nan 8.270 nan 0.000 0.448 22 F N 1.966 121.863 119.950 -0.088 0.000 2.520 22 F HA 0.496 5.025 4.527 0.002 0.000 0.322 22 F C -0.157 175.696 175.800 0.088 0.000 1.103 22 F CA -1.174 56.817 58.000 -0.015 0.000 0.926 22 F CB 1.906 40.867 39.000 -0.066 0.000 1.154 22 F HN 0.256 nan 8.300 nan 0.000 0.453 23 K N 3.976 124.579 120.400 0.337 0.000 2.234 23 K HA 0.593 4.910 4.320 -0.006 0.000 0.277 23 K C -1.155 175.629 176.600 0.307 0.000 1.038 23 K CA -0.484 55.987 56.287 0.307 0.000 0.888 23 K CB 2.025 34.703 32.500 0.297 0.000 1.091 23 K HN 0.537 nan 8.250 nan 0.000 0.467 24 L N 2.950 124.360 121.223 0.311 0.000 2.370 24 L HA 0.597 4.934 4.340 -0.006 0.000 0.266 24 L C -1.423 175.610 176.870 0.273 0.000 1.002 24 L CA -1.046 53.957 54.840 0.272 0.000 0.818 24 L CB 2.066 44.312 42.059 0.311 0.000 1.325 24 L HN 0.416 nan 8.230 nan 0.000 0.418 25 V N 4.814 124.859 119.914 0.218 0.000 2.789 25 V HA 0.563 4.679 4.120 -0.006 0.000 0.311 25 V C -1.157 174.987 176.094 0.082 0.000 1.073 25 V CA -0.525 61.906 62.300 0.218 0.000 0.921 25 V CB 2.189 34.172 31.823 0.267 0.000 1.009 25 V HN 0.620 nan 8.190 nan 0.000 0.426 26 L N 6.769 128.020 121.223 0.047 0.000 2.307 26 L HA 0.682 5.018 4.340 -0.006 0.000 0.284 26 L C -0.527 176.251 176.870 -0.153 0.000 1.023 26 L CA 0.148 54.959 54.840 -0.049 0.000 0.810 26 L CB 1.609 43.656 42.059 -0.020 0.000 1.231 26 L HN 0.532 nan 8.230 nan 0.000 0.423 27 L N 2.418 123.474 121.223 -0.279 0.000 2.388 27 L HA 1.013 5.350 4.340 -0.006 0.000 0.264 27 L C -0.020 176.517 176.870 -0.556 0.000 0.998 27 L CA -0.578 53.888 54.840 -0.622 0.000 0.817 27 L CB 2.315 43.783 42.059 -0.985 0.000 1.338 27 L HN 0.690 nan 8.230 nan 0.000 0.414 28 G N 0.686 109.118 108.800 -0.614 0.000 2.350 28 G HA2 0.235 4.191 3.960 -0.006 0.000 0.305 28 G HA3 0.235 4.191 3.960 -0.006 0.000 0.305 28 G C -1.743 173.244 174.900 0.144 0.000 1.479 28 G CA -0.868 44.165 45.100 -0.111 0.000 0.949 28 G HN 0.511 nan 8.290 nan 0.000 0.651 29 E N 0.345 120.702 120.200 0.261 0.000 2.467 29 E HA 0.393 4.740 4.350 -0.006 0.000 0.264 29 E C 1.003 177.696 176.600 0.155 0.000 1.020 29 E CA 0.668 57.203 56.400 0.224 0.000 0.945 29 E CB 0.784 30.597 29.700 0.189 0.000 0.942 29 E HN 0.784 nan 8.360 nan 0.000 0.449 30 S N 2.855 118.644 115.700 0.149 0.000 2.558 30 S HA 0.280 4.746 4.470 -0.006 0.000 0.288 30 S C 0.511 175.172 174.600 0.101 0.000 1.318 30 S CA 0.694 58.967 58.200 0.122 0.000 1.056 30 S CB -0.261 63.017 63.200 0.131 0.000 0.853 30 S HN 1.290 nan 8.310 nan 0.000 0.505 31 A N 1.990 124.860 122.820 0.084 0.000 3.383 31 A HA -0.190 4.127 4.320 -0.006 0.000 0.264 31 A C 1.346 178.974 177.584 0.073 0.000 1.154 31 A CA 1.336 53.417 52.037 0.075 0.000 1.179 31 A CB -2.923 16.122 19.000 0.075 0.000 1.133 31 A HN 1.912 nan 8.150 nan 0.000 0.933 32 V N -3.420 116.540 119.914 0.077 0.000 2.809 32 V HA 0.457 4.573 4.120 -0.006 0.000 0.256 32 V C 1.961 178.083 176.094 0.046 0.000 1.080 32 V CA 1.737 64.079 62.300 0.070 0.000 1.102 32 V CB -0.362 31.514 31.823 0.088 0.000 0.705 32 V HN 2.536 nan 8.190 nan 0.000 0.475 33 G N -0.071 108.758 108.800 0.048 0.000 2.155 33 G HA2 -0.173 3.783 3.960 -0.006 0.000 0.135 33 G HA3 -0.173 3.783 3.960 -0.006 0.000 0.135 33 G C 0.464 175.387 174.900 0.039 0.000 1.023 33 G CA 0.227 45.359 45.100 0.052 0.000 0.688 33 G HN 0.458 nan 8.290 nan 0.000 0.499 34 K N 0.454 120.869 120.400 0.025 0.000 2.009 34 K HA -0.051 4.265 4.320 -0.006 0.000 0.210 34 K C 2.598 179.215 176.600 0.027 0.000 1.049 34 K CA 1.786 58.083 56.287 0.016 0.000 0.929 34 K CB -0.229 32.267 32.500 -0.006 0.000 0.714 34 K HN 0.295 nan 8.250 nan 0.000 0.440 35 S N 0.780 116.492 115.700 0.019 0.000 2.382 35 S HA -0.094 4.372 4.470 -0.006 0.000 0.228 35 S C 2.093 176.696 174.600 0.004 0.000 1.027 35 S CA 1.258 59.464 58.200 0.009 0.000 0.991 35 S CB -0.120 63.082 63.200 0.003 0.000 0.823 35 S HN 0.211 nan 8.310 nan 0.000 0.469 36 S N 1.704 117.416 115.700 0.021 0.000 2.383 36 S HA 0.062 4.529 4.470 -0.006 0.000 0.227 36 S C 1.791 176.444 174.600 0.087 0.000 1.026 36 S CA 0.798 59.028 58.200 0.050 0.000 0.981 36 S CB -0.369 62.922 63.200 0.151 0.000 0.818 36 S HN 0.349 nan 8.310 nan 0.000 0.472 37 L N 1.026 122.301 121.223 0.086 0.000 2.017 37 L HA -0.091 4.246 4.340 -0.006 0.000 0.208 37 L C 2.341 179.294 176.870 0.138 0.000 1.073 37 L CA 0.953 55.861 54.840 0.113 0.000 0.745 37 L CB -0.670 41.451 42.059 0.102 0.000 0.894 37 L HN 0.200 nan 8.230 nan 0.000 0.432 38 V N -0.208 119.770 119.914 0.107 0.000 2.343 38 V HA -0.297 3.820 4.120 -0.006 0.000 0.247 38 V C 2.361 178.441 176.094 -0.024 0.000 1.051 38 V CA 1.666 63.999 62.300 0.056 0.000 1.036 38 V CB -0.500 31.342 31.823 0.033 0.000 0.654 38 V HN 0.328 nan 8.190 nan 0.000 0.451 39 L N 0.446 121.646 121.223 -0.039 0.000 2.046 39 L HA -0.139 4.198 4.340 -0.006 0.000 0.208 39 L C 2.563 179.378 176.870 -0.092 0.000 1.077 39 L CA 2.080 56.862 54.840 -0.097 0.000 0.747 39 L CB -0.617 41.344 42.059 -0.164 0.000 0.896 39 L HN 0.254 nan 8.230 nan 0.000 0.432 40 R N -0.926 119.558 120.500 -0.026 0.000 2.075 40 R HA -0.219 4.118 4.340 -0.006 0.000 0.232 40 R C 2.153 178.438 176.300 -0.025 0.000 1.126 40 R CA 2.046 58.143 56.100 -0.005 0.000 0.963 40 R CB -1.106 29.224 30.300 0.049 0.000 0.858 40 R HN 0.430 nan 8.270 nan 0.000 0.435 41 F N -0.237 119.586 119.950 -0.212 0.000 2.146 41 F HA -0.042 4.482 4.527 -0.006 0.000 0.298 41 F C 1.729 177.321 175.800 -0.347 0.000 1.096 41 F CA 1.421 59.200 58.000 -0.368 0.000 1.275 41 F CB -0.291 38.218 39.000 -0.819 0.000 1.008 41 F HN -0.101 nan 8.300 nan 0.000 0.480 42 V N -0.022 119.623 119.914 -0.450 0.000 2.446 42 V HA -0.121 3.996 4.120 -0.006 0.000 0.244 42 V C 1.801 177.704 176.094 -0.319 0.000 1.039 42 V CA 1.851 63.864 62.300 -0.479 0.000 1.045 42 V CB -0.373 31.271 31.823 -0.299 0.000 0.681 42 V HN 0.227 nan 8.190 nan 0.000 0.459 43 K N -0.629 119.641 120.400 -0.216 0.000 2.402 43 K HA 0.339 4.655 4.320 -0.006 0.000 0.203 43 K C 1.226 177.755 176.600 -0.119 0.000 1.077 43 K CA 0.589 56.787 56.287 -0.148 0.000 1.051 43 K CB 1.132 33.569 32.500 -0.105 0.000 0.907 43 K HN 0.427 nan 8.250 nan 0.000 0.554 44 G N 2.688 111.413 108.800 -0.125 0.000 2.249 44 G HA2 -0.305 3.652 3.960 -0.006 0.000 0.273 44 G HA3 -0.305 3.652 3.960 -0.006 0.000 0.273 44 G C -0.332 174.539 174.900 -0.048 0.000 1.036 44 G CA 0.492 45.544 45.100 -0.080 0.000 0.824 44 G HN 0.341 nan 8.290 nan 0.000 0.504 45 Q N -1.505 118.252 119.800 -0.071 0.000 2.301 45 Q HA 0.775 5.111 4.340 -0.006 0.000 0.267 45 Q C -0.977 174.971 176.000 -0.088 0.000 1.035 45 Q CA -0.985 54.765 55.803 -0.089 0.000 0.856 45 Q CB 2.186 30.820 28.738 -0.174 0.000 1.337 45 Q HN 0.411 nan 8.270 nan 0.000 0.450 46 F N 0.964 120.777 119.950 -0.228 0.000 2.557 46 F HA 0.374 4.897 4.527 -0.006 0.000 0.316 46 F C -1.459 174.263 175.800 -0.130 0.000 1.141 46 F CA -0.458 57.413 58.000 -0.216 0.000 0.922 46 F CB 1.338 40.274 39.000 -0.107 0.000 1.194 46 F HN 0.568 nan 8.300 nan 0.000 0.443 47 H N 4.494 123.078 119.070 -0.810 0.000 2.595 47 H HA 0.199 4.751 4.556 -0.006 0.000 0.313 47 H C 0.523 175.254 175.328 -0.996 0.000 1.023 47 H CA -0.606 55.055 56.048 -0.645 0.000 1.218 47 H CB 1.789 31.368 29.762 -0.305 0.000 1.403 47 H HN 0.699 nan 8.280 nan 0.000 0.477 48 E N 2.593 122.346 120.200 -0.745 0.000 2.209 48 E HA -0.166 4.181 4.350 -0.006 0.000 0.196 48 E C -0.123 176.047 176.600 -0.717 0.000 0.993 48 E CA 1.446 57.395 56.400 -0.751 0.000 0.819 48 E CB 0.098 29.354 29.700 -0.739 0.000 0.745 48 E HN 0.696 nan 8.360 nan 0.000 0.477 49 Y N 0.089 120.317 120.300 -0.119 0.000 2.774 49 Y HA 0.304 4.851 4.550 -0.006 0.000 0.305 49 Y C 0.136 175.997 175.900 -0.065 0.000 1.067 49 Y CA -0.866 57.191 58.100 -0.071 0.000 1.304 49 Y CB 0.087 38.512 38.460 -0.057 0.000 1.209 49 Y HN -0.113 nan 8.280 nan 0.000 0.543 50 Q N 2.638 122.434 119.800 -0.007 0.000 2.286 50 Q HA 0.219 4.556 4.340 -0.006 0.000 0.290 50 Q C 0.299 176.321 176.000 0.036 0.000 1.049 50 Q CA 0.523 56.336 55.803 0.017 0.000 0.923 50 Q CB 0.545 29.264 28.738 -0.032 0.000 1.183 50 Q HN 0.605 nan 8.270 nan 0.000 0.383 51 E N 2.390 122.613 120.200 0.039 0.000 2.331 51 E HA 0.329 4.676 4.350 -0.006 0.000 0.272 51 E C -0.185 176.437 176.600 0.036 0.000 1.036 51 E CA 0.084 56.508 56.400 0.039 0.000 0.864 51 E CB 1.230 30.949 29.700 0.031 0.000 1.035 51 E HN 0.718 nan 8.360 nan 0.000 0.408 52 S N 1.443 117.170 115.700 0.045 0.000 2.563 52 S HA 0.109 4.575 4.470 -0.006 0.000 0.294 52 S C 0.233 174.851 174.600 0.030 0.000 1.279 52 S CA 0.174 58.403 58.200 0.050 0.000 1.069 52 S CB -0.181 63.064 63.200 0.075 0.000 0.828 52 S HN 0.637 nan 8.310 nan 0.000 0.497 53 T N 6.402 120.960 114.554 0.007 0.000 2.851 53 T HA 0.290 4.636 4.350 -0.006 0.000 0.298 53 T C 1.182 175.806 174.700 -0.127 0.000 0.977 53 T CA -0.129 61.944 62.100 -0.045 0.000 1.126 53 T CB 0.484 69.319 68.868 -0.056 0.000 0.916 53 T HN 0.640 nan 8.240 nan 0.000 0.529 54 I N 1.187 121.660 120.570 -0.163 0.000 4.187 54 I HA 0.192 4.358 4.170 -0.006 0.000 0.326 54 I C 0.913 176.780 176.117 -0.417 0.000 1.302 54 I CA 0.198 61.319 61.300 -0.298 0.000 1.196 54 I CB 0.603 38.583 38.000 -0.033 0.000 1.095 54 I HN 0.489 nan 8.210 nan 0.000 0.411 55 Q N 1.648 121.316 119.800 -0.220 0.000 2.285 55 Q HA 0.567 4.904 4.340 -0.006 0.000 0.269 55 Q C -0.879 175.073 176.000 -0.080 0.000 1.030 55 Q CA -0.723 55.002 55.803 -0.129 0.000 0.788 55 Q CB 2.414 31.144 28.738 -0.015 0.000 1.266 55 Q HN 0.200 nan 8.270 nan 0.000 0.438 56 A N 2.287 125.040 122.820 -0.111 0.000 2.567 56 A HA 0.434 4.750 4.320 -0.006 0.000 0.240 56 A C -0.195 177.516 177.584 0.212 0.000 1.053 56 A CA 0.857 52.832 52.037 -0.103 0.000 0.755 56 A CB 0.010 18.592 19.000 -0.695 0.000 0.978 56 A HN 0.713 nan 8.150 nan 0.000 0.507 57 A N 1.968 124.900 122.820 0.187 0.000 2.325 57 A HA 0.718 5.034 4.320 -0.006 0.000 0.333 57 A C -0.770 176.835 177.584 0.036 0.000 1.155 57 A CA -0.422 51.695 52.037 0.133 0.000 0.814 57 A CB 0.680 19.706 19.000 0.043 0.000 1.206 57 A HN 1.177 nan 8.150 nan 0.000 0.482 58 F N 2.136 121.896 119.950 -0.318 0.000 2.449 58 F HA 0.698 5.218 4.527 -0.011 0.000 0.342 58 F C -1.189 174.426 175.800 -0.309 0.000 1.127 58 F CA -0.670 56.971 58.000 -0.600 0.000 0.975 58 F CB 1.153 39.599 39.000 -0.924 0.000 1.146 58 F HN 0.398 nan 8.300 nan 0.000 0.444 59 L N 3.847 124.643 121.223 -0.711 0.000 2.350 59 L HA 0.736 5.073 4.340 -0.006 0.000 0.260 59 L C -0.393 176.159 176.870 -0.531 0.000 1.015 59 L CA -0.620 53.957 54.840 -0.439 0.000 0.821 59 L CB 2.640 44.549 42.059 -0.251 0.000 1.370 59 L HN 0.652 nan 8.230 nan 0.000 0.416 60 T N -1.166 113.213 114.554 -0.290 0.000 2.900 60 T HA 0.824 5.170 4.350 -0.006 0.000 0.295 60 T C -0.913 173.708 174.700 -0.132 0.000 1.044 60 T CA -0.760 61.230 62.100 -0.183 0.000 0.995 60 T CB 2.161 70.966 68.868 -0.105 0.000 1.072 60 T HN 0.511 nan 8.240 nan 0.000 0.473 61 Q N 0.603 120.372 119.800 -0.051 0.000 2.379 61 Q HA 0.643 4.980 4.340 -0.006 0.000 0.278 61 Q C -1.619 174.422 176.000 0.067 0.000 1.068 61 Q CA -0.349 55.381 55.803 -0.121 0.000 0.816 61 Q CB 2.449 30.894 28.738 -0.489 0.000 1.387 61 Q HN 0.850 nan 8.270 nan 0.000 0.413 62 T N 2.604 117.153 114.554 -0.007 0.000 2.812 62 T HA 0.704 5.051 4.350 -0.006 0.000 0.282 62 T C -0.741 173.984 174.700 0.041 0.000 0.990 62 T CA -0.318 61.804 62.100 0.037 0.000 0.960 62 T CB 0.949 69.809 68.868 -0.014 0.000 0.948 62 T HN 0.614 nan 8.240 nan 0.000 0.438 63 V N -0.366 119.615 119.914 0.113 0.000 3.158 63 V HA 0.827 4.943 4.120 -0.006 0.000 0.311 63 V C -0.395 175.750 176.094 0.085 0.000 1.181 63 V CA -1.182 61.193 62.300 0.125 0.000 1.054 63 V CB 1.601 33.593 31.823 0.283 0.000 1.085 63 V HN 0.998 nan 8.190 nan 0.000 0.446 64 C N 2.885 122.233 119.300 0.080 0.000 2.303 64 C HA 0.866 5.323 4.460 -0.006 0.000 0.326 64 C C -0.652 174.387 174.990 0.082 0.000 1.285 64 C CA -0.284 58.769 59.018 0.059 0.000 1.675 64 C CB -0.135 27.627 27.740 0.038 0.000 2.289 64 C HN 1.066 nan 8.230 nan 0.000 0.512 65 L N 5.828 127.094 121.223 0.072 0.000 2.518 65 L HA 0.506 4.842 4.340 -0.006 0.000 0.262 65 L C 0.142 177.048 176.870 0.059 0.000 0.982 65 L CA 1.424 56.313 54.840 0.082 0.000 0.873 65 L CB 1.094 43.223 42.059 0.117 0.000 1.198 65 L HN 1.085 nan 8.230 nan 0.000 0.427 66 D N 2.855 123.284 120.400 0.049 0.000 3.651 66 D HA 0.223 4.859 4.640 -0.006 0.000 0.191 66 D C 0.907 177.225 176.300 0.031 0.000 1.196 66 D CA 2.017 56.039 54.000 0.037 0.000 0.897 66 D CB -1.640 39.183 40.800 0.038 0.000 0.872 66 D HN 2.196 nan 8.370 nan 0.000 0.441 67 D N -1.013 119.401 120.400 0.023 0.000 2.946 67 D HA -0.055 4.581 4.640 -0.006 0.000 0.202 67 D C 0.761 177.067 176.300 0.011 0.000 1.068 67 D CA 2.039 56.048 54.000 0.016 0.000 1.011 67 D CB -2.164 38.645 40.800 0.016 0.000 1.105 67 D HN 1.710 nan 8.370 nan 0.000 0.425 68 T N 0.127 114.689 114.554 0.015 0.000 2.893 68 T HA 0.627 4.974 4.350 -0.006 0.000 0.293 68 T C -0.153 174.544 174.700 -0.006 0.000 1.027 68 T CA 0.169 62.269 62.100 0.001 0.000 0.988 68 T CB 1.956 70.829 68.868 0.008 0.000 1.043 68 T HN 0.361 nan 8.240 nan 0.000 0.461 69 T N 2.577 117.113 114.554 -0.030 0.000 2.743 69 T HA 0.486 4.833 4.350 -0.006 0.000 0.293 69 T C -0.127 174.519 174.700 -0.090 0.000 0.945 69 T CA -0.439 61.637 62.100 -0.039 0.000 1.030 69 T CB 0.569 69.413 68.868 -0.041 0.000 0.912 69 T HN 0.340 nan 8.240 nan 0.000 0.483 70 V N 4.566 124.428 119.914 -0.086 0.000 2.384 70 V HA 0.434 4.550 4.120 -0.006 0.000 0.287 70 V C 0.161 176.120 176.094 -0.225 0.000 1.020 70 V CA -0.876 61.295 62.300 -0.215 0.000 0.850 70 V CB 1.556 33.276 31.823 -0.172 0.000 0.987 70 V HN 0.716 nan 8.190 nan 0.000 0.436 71 K N 4.524 124.745 120.400 -0.299 0.000 2.213 71 K HA 0.572 4.888 4.320 -0.006 0.000 0.270 71 K C -1.379 175.089 176.600 -0.220 0.000 1.002 71 K CA -0.467 55.719 56.287 -0.169 0.000 0.868 71 K CB 0.843 33.278 32.500 -0.109 0.000 1.093 71 K HN 0.453 nan 8.250 nan 0.000 0.454 72 F N 2.647 122.632 119.950 0.058 0.000 2.408 72 F HA 0.252 4.776 4.527 -0.005 0.000 0.344 72 F C 0.443 176.235 175.800 -0.014 0.000 1.112 72 F CA -0.438 57.627 58.000 0.109 0.000 1.096 72 F CB 1.440 40.564 39.000 0.207 0.000 1.129 72 F HN 0.390 nan 8.300 nan 0.000 0.486 73 E N 4.708 124.999 120.200 0.151 0.000 2.133 73 E HA 0.502 4.848 4.350 -0.006 0.000 0.274 73 E C -0.927 175.588 176.600 -0.142 0.000 0.930 73 E CA -0.449 55.889 56.400 -0.104 0.000 0.770 73 E CB 1.874 31.642 29.700 0.114 0.000 1.104 73 E HN 0.470 nan 8.360 nan 0.000 0.403 74 I N 2.586 122.859 120.570 -0.496 0.000 2.447 74 I HA 0.298 4.465 4.170 -0.006 0.000 0.287 74 I C -0.866 175.041 176.117 -0.352 0.000 1.023 74 I CA -0.732 60.434 61.300 -0.223 0.000 1.083 74 I CB 1.260 39.216 38.000 -0.074 0.000 1.245 74 I HN 0.401 nan 8.210 nan 0.000 0.434 75 W N 4.939 126.240 121.300 0.002 0.000 2.335 75 W HA 0.292 4.951 4.660 -0.002 0.000 0.307 75 W C -0.005 176.477 176.519 -0.062 0.000 1.117 75 W CA -0.234 57.120 57.345 0.016 0.000 1.228 75 W CB 1.080 30.599 29.460 0.098 0.000 1.240 75 W HN 0.358 nan 8.180 nan 0.000 0.468 76 D N 3.499 124.001 120.400 0.170 0.000 2.443 76 D HA 0.141 4.778 4.640 -0.006 0.000 0.221 76 D C 0.191 176.484 176.300 -0.011 0.000 1.097 76 D CA -0.240 53.793 54.000 0.054 0.000 0.865 76 D CB 0.660 41.472 40.800 0.021 0.000 1.034 76 D HN 0.241 nan 8.370 nan 0.000 0.511 77 T N 0.523 115.029 114.554 -0.079 0.000 2.882 77 T HA 0.611 4.957 4.350 -0.006 0.000 0.287 77 T C 0.502 175.135 174.700 -0.111 0.000 1.014 77 T CA -0.975 61.022 62.100 -0.173 0.000 1.049 77 T CB 1.424 70.196 68.868 -0.160 0.000 1.001 77 T HN 0.377 nan 8.240 nan 0.000 0.525 78 A N 1.243 123.983 122.820 -0.132 0.000 2.396 78 A HA 0.559 4.875 4.320 -0.006 0.000 0.279 78 A C 1.501 179.143 177.584 0.097 0.000 1.165 78 A CA -0.254 51.718 52.037 -0.108 0.000 0.824 78 A CB -0.354 18.353 19.000 -0.490 0.000 1.100 78 A HN 1.148 nan 8.150 nan 0.000 0.516 79 G N 1.721 110.595 108.800 0.123 0.000 2.572 79 G HA2 0.028 3.985 3.960 -0.006 0.000 0.216 79 G HA3 0.028 3.985 3.960 -0.006 0.000 0.216 79 G C 0.678 175.743 174.900 0.276 0.000 1.133 79 G CA 0.047 45.257 45.100 0.183 0.000 0.791 79 G HN 0.801 nan 8.290 nan 0.000 0.538 80 Q N 0.027 120.025 119.800 0.329 0.000 2.361 80 Q HA 0.117 4.453 4.340 -0.006 0.000 0.276 80 Q C 1.198 177.343 176.000 0.241 0.000 1.022 80 Q CA -0.165 55.806 55.803 0.281 0.000 0.898 80 Q CB 1.022 29.937 28.738 0.295 0.000 1.246 80 Q HN 0.239 nan 8.270 nan 0.000 0.410 81 E N 2.691 122.971 120.200 0.132 0.000 2.160 81 E HA -0.243 4.103 4.350 -0.006 0.000 0.195 81 E C 1.641 178.282 176.600 0.069 0.000 0.991 81 E CA 1.700 58.168 56.400 0.114 0.000 0.810 81 E CB 0.067 29.810 29.700 0.072 0.000 0.742 81 E HN 0.613 nan 8.360 nan 0.000 0.466 82 R N -0.808 119.627 120.500 -0.108 0.000 2.241 82 R HA -0.160 4.176 4.340 -0.006 0.000 0.224 82 R C 1.012 177.136 176.300 -0.293 0.000 1.101 82 R CA 1.572 57.511 56.100 -0.269 0.000 0.995 82 R CB -0.602 29.429 30.300 -0.448 0.000 0.870 82 R HN 0.309 nan 8.270 nan 0.000 0.463 83 Y N -0.701 119.698 120.300 0.164 0.000 2.485 83 Y HA 0.146 4.693 4.550 -0.005 0.000 0.260 83 Y C 1.960 178.026 175.900 0.276 0.000 1.173 83 Y CA -0.148 58.063 58.100 0.186 0.000 1.252 83 Y CB -0.162 38.397 38.460 0.165 0.000 1.123 83 Y HN 0.223 nan 8.280 nan 0.000 0.524 84 H N 0.558 119.786 119.070 0.263 0.000 2.319 84 H HA -0.225 4.328 4.556 -0.006 0.000 0.297 84 H C 2.372 177.839 175.328 0.232 0.000 1.097 84 H CA 1.606 57.822 56.048 0.280 0.000 1.285 84 H CB 0.253 30.084 29.762 0.115 0.000 1.368 84 H HN 0.376 nan 8.280 nan 0.000 0.495 85 S N 0.173 116.023 115.700 0.251 0.000 2.469 85 S HA -0.098 4.369 4.470 -0.006 0.000 0.238 85 S C 1.912 176.572 174.600 0.101 0.000 0.998 85 S CA 1.027 59.288 58.200 0.101 0.000 0.957 85 S CB -0.349 62.868 63.200 0.028 0.000 0.764 85 S HN 0.450 nan 8.310 nan 0.000 0.514 86 L N 0.473 121.800 121.223 0.174 0.000 2.446 86 L HA 0.278 4.615 4.340 -0.006 0.000 0.219 86 L C 2.980 179.864 176.870 0.023 0.000 1.116 86 L CA 0.545 55.433 54.840 0.080 0.000 0.844 86 L CB -0.771 41.405 42.059 0.195 0.000 0.970 86 L HN 0.391 nan 8.230 nan 0.000 0.457 87 A N 1.451 124.417 122.820 0.243 0.000 1.917 87 A HA -0.141 4.176 4.320 -0.006 0.000 0.219 87 A C -0.096 177.369 177.584 -0.199 0.000 1.182 87 A CA 1.731 53.947 52.037 0.297 0.000 0.633 87 A CB -1.703 17.690 19.000 0.655 0.000 0.819 87 A HN 0.271 nan 8.150 nan 0.000 0.448 88 P HA -0.165 nan 4.420 nan 0.000 0.219 88 P C 1.499 178.376 177.300 -0.704 0.000 1.146 88 P CA 1.035 63.485 63.100 -1.083 0.000 0.808 88 P CB -0.169 31.193 31.700 -0.564 0.000 0.779 89 M N -2.293 116.916 119.600 -0.651 0.000 2.202 89 M HA -0.163 4.313 4.480 -0.006 0.000 0.262 89 M C 1.600 177.397 176.300 -0.838 0.000 1.063 89 M CA 1.908 56.740 55.300 -0.781 0.000 1.097 89 M CB -1.506 30.453 32.600 -1.067 0.000 1.382 89 M HN 0.160 nan 8.290 nan 0.000 0.413 90 Y N -1.932 118.123 120.300 -0.408 0.000 2.524 90 Y HA -0.088 4.457 4.550 -0.007 0.000 0.270 90 Y C 2.096 177.955 175.900 -0.068 0.000 1.094 90 Y CA 0.149 57.994 58.100 -0.425 0.000 1.276 90 Y CB -0.405 37.755 38.460 -0.499 0.000 1.130 90 Y HN 0.297 nan 8.280 nan 0.000 0.536 91 Y N -1.628 118.723 120.300 0.085 0.000 2.481 91 Y HA 0.371 4.917 4.550 -0.006 0.000 0.258 91 Y C 1.821 177.774 175.900 0.089 0.000 1.103 91 Y CA -0.724 57.441 58.100 0.109 0.000 1.287 91 Y CB -0.439 38.088 38.460 0.112 0.000 1.108 91 Y HN -0.264 nan 8.280 nan 0.000 0.529 92 R N 1.132 121.661 120.500 0.048 0.000 2.096 92 R HA -0.002 4.334 4.340 -0.006 0.000 0.235 92 R C 1.965 178.343 176.300 0.131 0.000 1.127 92 R CA 1.276 57.437 56.100 0.101 0.000 0.968 92 R CB -1.039 29.227 30.300 -0.056 0.000 0.861 92 R HN 0.589 nan 8.270 nan 0.000 0.440 93 G N -0.382 108.492 108.800 0.123 0.000 3.088 93 G HA2 0.250 4.207 3.960 -0.006 0.000 0.217 93 G HA3 0.250 4.207 3.960 -0.006 0.000 0.217 93 G C 0.193 175.208 174.900 0.193 0.000 1.159 93 G CA 0.224 45.412 45.100 0.146 0.000 0.760 93 G HN 0.325 nan 8.290 nan 0.000 0.550 94 A N -0.074 122.880 122.820 0.224 0.000 2.425 94 A HA 0.473 4.789 4.320 -0.006 0.000 0.249 94 A C 1.053 178.745 177.584 0.179 0.000 1.084 94 A CA -0.137 52.041 52.037 0.234 0.000 0.781 94 A CB 0.589 19.743 19.000 0.257 0.000 1.019 94 A HN 0.343 nan 8.150 nan 0.000 0.490 95 Q N 0.298 120.202 119.800 0.173 0.000 2.354 95 Q HA 0.321 4.658 4.340 -0.006 0.000 0.203 95 Q C 0.401 176.441 176.000 0.066 0.000 0.933 95 Q CA 0.996 56.871 55.803 0.119 0.000 0.901 95 Q CB 0.319 29.143 28.738 0.144 0.000 1.007 95 Q HN 0.879 nan 8.270 nan 0.000 0.495 96 A N -0.093 122.781 122.820 0.090 0.000 2.549 96 A HA 0.817 5.134 4.320 -0.006 0.000 0.297 96 A C -1.678 175.942 177.584 0.061 0.000 1.061 96 A CA -0.489 51.574 52.037 0.043 0.000 0.690 96 A CB 1.596 20.602 19.000 0.010 0.000 1.287 96 A HN 0.098 nan 8.150 nan 0.000 0.402 97 A N 1.145 123.973 122.820 0.013 0.000 2.414 97 A HA 0.796 5.112 4.320 -0.006 0.000 0.306 97 A C -0.966 176.583 177.584 -0.058 0.000 1.054 97 A CA -0.417 51.618 52.037 -0.003 0.000 0.724 97 A CB 0.831 19.827 19.000 -0.007 0.000 1.267 97 A HN 0.790 nan 8.150 nan 0.000 0.418 98 I N 2.481 122.996 120.570 -0.091 0.000 2.354 98 I HA 0.306 4.473 4.170 -0.006 0.000 0.286 98 I C -0.690 175.375 176.117 -0.087 0.000 1.007 98 I CA -0.814 60.411 61.300 -0.126 0.000 1.167 98 I CB 1.683 39.538 38.000 -0.242 0.000 1.320 98 I HN 0.286 nan 8.210 nan 0.000 0.458 99 V N 7.463 127.362 119.914 -0.026 0.000 2.406 99 V HA 0.276 4.392 4.120 -0.006 0.000 0.272 99 V C 0.238 176.382 176.094 0.084 0.000 1.043 99 V CA -0.533 61.772 62.300 0.009 0.000 0.915 99 V CB 1.461 33.342 31.823 0.097 0.000 0.988 99 V HN 0.400 nan 8.190 nan 0.000 0.466 100 V N 6.437 126.384 119.914 0.054 0.000 2.483 100 V HA 0.579 4.696 4.120 -0.006 0.000 0.295 100 V C -0.459 175.754 176.094 0.198 0.000 1.035 100 V CA -0.655 61.688 62.300 0.073 0.000 0.896 100 V CB 1.250 33.068 31.823 -0.008 0.000 0.986 100 V HN 0.872 nan 8.190 nan 0.000 0.447 101 Y N 0.859 121.228 120.300 0.114 0.000 2.662 101 Y HA 0.832 5.378 4.550 -0.006 0.000 0.335 101 Y C -0.818 175.142 175.900 0.100 0.000 1.066 101 Y CA -1.513 56.667 58.100 0.134 0.000 1.116 101 Y CB 1.553 40.141 38.460 0.213 0.000 1.308 101 Y HN 0.499 nan 8.280 nan 0.000 0.502 102 D N 1.573 122.097 120.400 0.206 0.000 2.381 102 D HA 0.179 4.816 4.640 -0.006 0.000 0.235 102 D C 0.789 177.190 176.300 0.167 0.000 1.068 102 D CA -0.646 53.402 54.000 0.080 0.000 0.832 102 D CB 1.235 42.100 40.800 0.109 0.000 1.101 102 D HN 0.791 nan 8.370 nan 0.000 0.515 103 I N 1.620 122.208 120.570 0.030 0.000 2.657 103 I HA -0.135 4.031 4.170 -0.006 0.000 0.261 103 I C 1.447 177.629 176.117 0.107 0.000 1.212 103 I CA 1.540 62.914 61.300 0.123 0.000 1.453 103 I CB -0.456 37.575 38.000 0.050 0.000 1.092 103 I HN 0.337 nan 8.210 nan 0.000 0.452 104 T N -2.109 112.495 114.554 0.083 0.000 3.107 104 T HA 0.109 4.455 4.350 -0.006 0.000 0.249 104 T C 0.646 175.393 174.700 0.078 0.000 1.096 104 T CA -0.197 61.943 62.100 0.066 0.000 1.012 104 T CB -0.444 68.453 68.868 0.048 0.000 0.977 104 T HN 0.442 nan 8.240 nan 0.000 0.527 105 N N 0.445 119.212 118.700 0.113 0.000 2.577 105 N HA 0.236 4.972 4.740 -0.006 0.000 0.275 105 N C 0.505 176.099 175.510 0.139 0.000 1.091 105 N CA -0.190 52.927 53.050 0.112 0.000 0.843 105 N CB 1.807 40.359 38.487 0.110 0.000 1.295 105 N HN -0.010 nan 8.380 nan 0.000 0.530 106 T N 1.192 115.810 114.554 0.105 0.000 2.759 106 T HA -0.121 4.225 4.350 -0.006 0.000 0.269 106 T C 0.737 175.507 174.700 0.116 0.000 1.042 106 T CA 1.287 63.458 62.100 0.119 0.000 1.140 106 T CB 0.072 68.988 68.868 0.080 0.000 0.864 106 T HN 0.473 nan 8.240 nan 0.000 0.455 107 D N 1.190 121.638 120.400 0.080 0.000 2.144 107 D HA -0.088 4.549 4.640 -0.006 0.000 0.199 107 D C 2.541 178.880 176.300 0.065 0.000 0.984 107 D CA 1.706 55.736 54.000 0.050 0.000 0.834 107 D CB -0.671 40.155 40.800 0.044 0.000 0.955 107 D HN 0.582 nan 8.370 nan 0.000 0.465 108 T N -1.590 113.040 114.554 0.127 0.000 2.951 108 T HA -0.144 4.203 4.350 -0.006 0.000 0.268 108 T C 1.904 176.722 174.700 0.197 0.000 1.073 108 T CA 0.348 62.553 62.100 0.176 0.000 1.134 108 T CB -0.530 68.473 68.868 0.225 0.000 0.884 108 T HN 0.041 nan 8.240 nan 0.000 0.479 109 F N 2.862 122.778 119.950 -0.057 0.000 2.146 109 F HA 0.285 4.808 4.527 -0.006 0.000 0.298 109 F C 2.578 178.196 175.800 -0.303 0.000 1.096 109 F CA 0.428 58.211 58.000 -0.362 0.000 1.275 109 F CB -1.056 37.620 39.000 -0.540 0.000 1.008 109 F HN 0.271 nan 8.300 nan 0.000 0.480 110 A N 0.480 123.104 122.820 -0.327 0.000 1.908 110 A HA -0.223 4.093 4.320 -0.006 0.000 0.218 110 A C 2.263 179.691 177.584 -0.260 0.000 1.181 110 A CA 1.893 53.701 52.037 -0.382 0.000 0.627 110 A CB -0.806 18.068 19.000 -0.211 0.000 0.818 110 A HN 0.378 nan 8.150 nan 0.000 0.445 111 R N 0.184 120.615 120.500 -0.114 0.000 2.096 111 R HA -0.033 4.304 4.340 -0.006 0.000 0.235 111 R C 2.140 178.454 176.300 0.024 0.000 1.127 111 R CA 1.867 57.937 56.100 -0.051 0.000 0.968 111 R CB -0.909 29.419 30.300 0.046 0.000 0.861 111 R HN 0.405 nan 8.270 nan 0.000 0.440 112 A N 0.829 123.692 122.820 0.073 0.000 1.908 112 A HA -0.206 4.111 4.320 -0.006 0.000 0.218 112 A C 1.958 179.570 177.584 0.047 0.000 1.181 112 A CA 1.882 54.016 52.037 0.162 0.000 0.627 112 A CB -0.462 18.638 19.000 0.167 0.000 0.818 112 A HN 0.417 nan 8.150 nan 0.000 0.445 113 K N -0.320 119.949 120.400 -0.219 0.000 2.097 113 K HA -0.122 4.194 4.320 -0.006 0.000 0.206 113 K C 1.532 178.097 176.600 -0.059 0.000 1.049 113 K CA 1.334 57.496 56.287 -0.209 0.000 0.933 113 K CB -0.233 31.953 32.500 -0.523 0.000 0.717 113 K HN 0.436 nan 8.250 nan 0.000 0.442 114 N N -0.026 118.608 118.700 -0.111 0.000 2.270 114 N HA -0.110 4.627 4.740 -0.006 0.000 0.181 114 N C 1.494 176.933 175.510 -0.118 0.000 1.016 114 N CA 0.915 53.884 53.050 -0.136 0.000 0.870 114 N CB -0.133 38.225 38.487 -0.216 0.000 0.979 114 N HN 0.314 nan 8.380 nan 0.000 0.431 115 W N 1.187 122.463 121.300 -0.041 0.000 2.358 115 W HA -0.090 4.568 4.660 -0.004 0.000 0.303 115 W C 2.258 178.746 176.519 -0.053 0.000 1.208 115 W CA 0.344 57.664 57.345 -0.043 0.000 1.274 115 W CB -0.419 29.021 29.460 -0.033 0.000 1.138 115 W HN -0.194 nan 8.180 nan 0.000 0.515 116 V N 0.727 120.771 119.914 0.217 0.000 2.287 116 V HA -0.363 3.753 4.120 -0.006 0.000 0.248 116 V C 2.288 178.419 176.094 0.061 0.000 1.053 116 V CA 2.220 64.596 62.300 0.125 0.000 1.027 116 V CB -0.932 30.987 31.823 0.160 0.000 0.646 116 V HN 0.162 nan 8.190 nan 0.000 0.447 117 K N -0.052 120.376 120.400 0.047 0.000 2.063 117 K HA -0.289 4.028 4.320 -0.006 0.000 0.208 117 K C 2.246 178.848 176.600 0.003 0.000 1.048 117 K CA 2.219 58.513 56.287 0.012 0.000 0.928 117 K CB -0.176 32.319 32.500 -0.008 0.000 0.713 117 K HN 0.601 nan 8.250 nan 0.000 0.442 118 E N 0.510 120.715 120.200 0.010 0.000 2.051 118 E HA -0.198 4.148 4.350 -0.006 0.000 0.192 118 E C 2.109 178.683 176.600 -0.045 0.000 0.991 118 E CA 1.152 57.562 56.400 0.015 0.000 0.799 118 E CB -0.054 29.686 29.700 0.066 0.000 0.748 118 E HN 0.318 nan 8.360 nan 0.000 0.449 119 L N 0.452 121.617 121.223 -0.097 0.000 2.046 119 L HA -0.235 4.102 4.340 -0.006 0.000 0.208 119 L C 2.745 179.574 176.870 -0.069 0.000 1.077 119 L CA 1.462 56.191 54.840 -0.184 0.000 0.747 119 L CB -0.408 41.561 42.059 -0.149 0.000 0.896 119 L HN 0.228 nan 8.230 nan 0.000 0.432 120 Q N -0.396 119.386 119.800 -0.031 0.000 2.170 120 Q HA -0.229 4.108 4.340 -0.006 0.000 0.203 120 Q C 2.638 178.638 176.000 -0.001 0.000 0.976 120 Q CA 2.079 57.873 55.803 -0.014 0.000 0.858 120 Q CB -0.198 28.531 28.738 -0.015 0.000 0.907 120 Q HN 0.576 nan 8.270 nan 0.000 0.433 121 R N 0.554 121.058 120.500 0.005 0.000 2.140 121 R HA 0.036 4.373 4.340 -0.006 0.000 0.213 121 R C 1.566 177.893 176.300 0.045 0.000 1.059 121 R CA 1.195 57.307 56.100 0.020 0.000 1.000 121 R CB -0.300 30.011 30.300 0.018 0.000 0.910 121 R HN 0.334 nan 8.270 nan 0.000 0.455 122 Q N -1.248 118.591 119.800 0.066 0.000 2.322 122 Q HA 0.436 4.773 4.340 -0.006 0.000 0.250 122 Q C 0.463 176.589 176.000 0.210 0.000 0.853 122 Q CA 0.304 56.194 55.803 0.146 0.000 0.951 122 Q CB 1.233 30.110 28.738 0.231 0.000 1.114 122 Q HN 0.561 nan 8.270 nan 0.000 0.523 123 A N 1.042 123.943 122.820 0.135 0.000 2.264 123 A HA 0.426 4.742 4.320 -0.006 0.000 0.304 123 A C 0.075 177.724 177.584 0.109 0.000 1.100 123 A CA -0.392 51.750 52.037 0.175 0.000 0.839 123 A CB 0.933 19.974 19.000 0.067 0.000 1.121 123 A HN 0.096 nan 8.150 nan 0.000 0.496 124 S N 1.097 116.868 115.700 0.117 0.000 2.642 124 S HA 0.041 4.508 4.470 -0.006 0.000 0.308 124 S C -0.959 173.673 174.600 0.053 0.000 1.255 124 S CA -0.159 58.090 58.200 0.081 0.000 1.057 124 S CB 0.239 63.490 63.200 0.084 0.000 0.785 124 S HN 0.490 nan 8.310 nan 0.000 0.500 125 P HA -0.060 nan 4.420 nan 0.000 0.228 125 P C 0.061 177.373 177.300 0.019 0.000 1.151 125 P CA 1.122 64.237 63.100 0.026 0.000 0.770 125 P CB -0.272 31.441 31.700 0.023 0.000 0.786 126 N N -0.818 117.897 118.700 0.026 0.000 2.236 126 N HA 0.136 4.872 4.740 -0.006 0.000 0.196 126 N C 0.740 176.259 175.510 0.014 0.000 1.114 126 N CA -0.427 52.634 53.050 0.018 0.000 0.859 126 N CB 0.138 38.640 38.487 0.025 0.000 0.982 126 N HN 0.144 nan 8.380 nan 0.000 0.493 127 I N 1.926 122.510 120.570 0.022 0.000 2.775 127 I HA -0.072 4.094 4.170 -0.006 0.000 0.290 127 I C -0.272 175.841 176.117 -0.005 0.000 1.203 127 I CA 0.027 61.338 61.300 0.019 0.000 1.433 127 I CB 0.634 38.653 38.000 0.032 0.000 1.354 127 I HN -0.208 nan 8.210 nan 0.000 0.579 128 V N 9.071 128.974 119.914 -0.018 0.000 2.432 128 V HA 0.233 4.349 4.120 -0.006 0.000 0.271 128 V C 0.290 176.366 176.094 -0.031 0.000 1.046 128 V CA -0.199 62.079 62.300 -0.037 0.000 0.945 128 V CB 0.905 32.688 31.823 -0.067 0.000 0.992 128 V HN 0.429 nan 8.190 nan 0.000 0.471 129 I N 5.001 125.554 120.570 -0.029 0.000 2.330 129 I HA 0.632 4.798 4.170 -0.006 0.000 0.289 129 I C 0.488 176.594 176.117 -0.018 0.000 1.001 129 I CA -0.204 61.084 61.300 -0.021 0.000 1.193 129 I CB 1.471 39.464 38.000 -0.012 0.000 1.345 129 I HN 0.644 nan 8.210 nan 0.000 0.461 130 A N 6.737 129.539 122.820 -0.031 0.000 2.294 130 A HA 0.838 5.155 4.320 -0.006 0.000 0.330 130 A C -1.040 176.568 177.584 0.039 0.000 1.133 130 A CA -0.498 51.525 52.037 -0.023 0.000 0.836 130 A CB 1.389 20.323 19.000 -0.111 0.000 1.190 130 A HN 0.625 nan 8.150 nan 0.000 0.492 131 L N 1.312 122.612 121.223 0.129 0.000 2.376 131 L HA 0.730 5.067 4.340 -0.006 0.000 0.275 131 L C -0.130 176.904 176.870 0.273 0.000 0.987 131 L CA -0.052 54.949 54.840 0.269 0.000 0.828 131 L CB 1.519 43.827 42.059 0.415 0.000 1.249 131 L HN 0.838 nan 8.230 nan 0.000 0.409 132 A N 3.610 126.515 122.820 0.142 0.000 2.273 132 A HA 0.717 5.034 4.320 -0.006 0.000 0.315 132 A C 0.225 177.683 177.584 -0.210 0.000 1.256 132 A CA -0.078 51.937 52.037 -0.038 0.000 0.851 132 A CB 0.759 19.680 19.000 -0.130 0.000 1.172 132 A HN 0.893 nan 8.150 nan 0.000 0.508 133 G N 2.447 111.061 108.800 -0.310 0.000 2.639 133 G HA2 0.374 4.331 3.960 -0.006 0.000 0.312 133 G HA3 0.374 4.331 3.960 -0.006 0.000 0.312 133 G C -0.010 174.616 174.900 -0.457 0.000 0.911 133 G CA -0.295 44.294 45.100 -0.851 0.000 1.410 133 G HN 0.712 nan 8.290 nan 0.000 0.469 134 N N 1.216 119.664 118.700 -0.421 0.000 2.434 134 N HA 0.254 4.990 4.740 -0.006 0.000 0.266 134 N C 0.754 176.181 175.510 -0.139 0.000 1.223 134 N CA -0.464 52.462 53.050 -0.205 0.000 0.972 134 N CB 0.444 38.852 38.487 -0.132 0.000 1.207 134 N HN 0.475 nan 8.380 nan 0.000 0.525 135 K N -0.924 119.422 120.400 -0.089 0.000 3.129 135 K HA -0.198 4.119 4.320 -0.006 0.000 0.273 135 K C 0.159 176.722 176.600 -0.061 0.000 1.123 135 K CA 0.589 56.840 56.287 -0.061 0.000 0.800 135 K CB -2.027 30.460 32.500 -0.022 0.000 1.238 135 K HN 0.518 nan 8.250 nan 0.000 0.492 136 A N 1.288 124.062 122.820 -0.076 0.000 2.168 136 A HA -0.157 4.160 4.320 -0.006 0.000 0.215 136 A C 1.877 179.428 177.584 -0.056 0.000 1.152 136 A CA 1.468 53.472 52.037 -0.056 0.000 0.716 136 A CB -0.193 18.772 19.000 -0.058 0.000 0.794 136 A HN 0.598 nan 8.150 nan 0.000 0.465 137 D N 0.299 120.654 120.400 -0.075 0.000 2.264 137 D HA -0.110 4.526 4.640 -0.006 0.000 0.208 137 D C 0.809 177.078 176.300 -0.052 0.000 0.966 137 D CA 0.538 54.492 54.000 -0.076 0.000 0.864 137 D CB -0.370 40.364 40.800 -0.110 0.000 0.933 137 D HN 0.472 nan 8.370 nan 0.000 0.499 138 L N 1.196 122.396 121.223 -0.038 0.000 2.727 138 L HA 0.304 4.641 4.340 -0.006 0.000 0.237 138 L C 1.887 178.751 176.870 -0.010 0.000 1.370 138 L CA -0.533 54.295 54.840 -0.019 0.000 1.248 138 L CB 0.190 42.245 42.059 -0.007 0.000 1.556 138 L HN -0.042 nan 8.230 nan 0.000 0.420 139 A N 0.582 123.393 122.820 -0.015 0.000 1.940 139 A HA -0.195 4.122 4.320 -0.006 0.000 0.219 139 A C 2.402 179.986 177.584 -0.001 0.000 1.176 139 A CA 1.995 54.026 52.037 -0.009 0.000 0.631 139 A CB -0.285 18.704 19.000 -0.018 0.000 0.814 139 A HN 0.631 nan 8.150 nan 0.000 0.446 140 S N -1.240 114.459 115.700 -0.002 0.000 2.607 140 S HA 0.080 4.546 4.470 -0.006 0.000 0.224 140 S C 1.117 175.722 174.600 0.008 0.000 0.969 140 S CA 0.923 59.124 58.200 0.003 0.000 0.927 140 S CB -0.120 63.081 63.200 0.001 0.000 0.772 140 S HN 0.582 nan 8.310 nan 0.000 0.533 141 K N 0.713 121.120 120.400 0.011 0.000 2.413 141 K HA 0.238 4.554 4.320 -0.006 0.000 0.204 141 K C 0.353 176.967 176.600 0.024 0.000 1.041 141 K CA -0.431 55.866 56.287 0.018 0.000 1.082 141 K CB 0.492 33.003 32.500 0.019 0.000 0.871 141 K HN 0.290 nan 8.250 nan 0.000 0.535 142 R N 0.842 121.356 120.500 0.022 0.000 2.537 142 R HA -0.049 4.287 4.340 -0.006 0.000 0.281 142 R C 0.436 176.754 176.300 0.030 0.000 0.988 142 R CA 0.503 56.621 56.100 0.030 0.000 1.077 142 R CB 0.592 30.911 30.300 0.031 0.000 0.932 142 R HN 0.189 nan 8.270 nan 0.000 0.409 143 A N 4.705 127.547 122.820 0.036 0.000 2.070 143 A HA 0.184 4.501 4.320 -0.006 0.000 0.202 143 A C -0.056 177.531 177.584 0.003 0.000 1.277 143 A CA -0.037 52.017 52.037 0.028 0.000 0.872 143 A CB 0.614 19.638 19.000 0.041 0.000 0.933 143 A HN 0.424 nan 8.150 nan 0.000 0.475 144 V N 2.910 122.817 119.914 -0.011 0.000 2.350 144 V HA 0.258 4.374 4.120 -0.006 0.000 0.276 144 V C -0.667 175.387 176.094 -0.067 0.000 1.028 144 V CA -0.945 61.282 62.300 -0.122 0.000 0.860 144 V CB 1.166 32.804 31.823 -0.308 0.000 0.990 144 V HN 0.360 nan 8.190 nan 0.000 0.453 145 E N 2.879 123.039 120.200 -0.067 0.000 2.360 145 E HA 0.048 4.394 4.350 -0.006 0.000 0.269 145 E C 0.697 177.325 176.600 0.046 0.000 1.022 145 E CA -0.103 56.308 56.400 0.020 0.000 0.887 145 E CB 0.872 30.586 29.700 0.023 0.000 0.990 145 E HN 0.634 nan 8.360 nan 0.000 0.426 146 F N 3.569 123.536 119.950 0.027 0.000 2.091 146 F HA -0.345 4.178 4.527 -0.006 0.000 0.299 146 F C 2.549 178.394 175.800 0.076 0.000 1.103 146 F CA 2.966 61.035 58.000 0.115 0.000 1.228 146 F CB -0.244 38.830 39.000 0.124 0.000 0.984 146 F HN 0.547 nan 8.300 nan 0.000 0.477 147 Q N 0.444 120.366 119.800 0.203 0.000 2.124 147 Q HA -0.248 4.088 4.340 -0.006 0.000 0.202 147 Q C 2.167 178.130 176.000 -0.061 0.000 0.977 147 Q CA 1.840 57.696 55.803 0.089 0.000 0.850 147 Q CB -1.194 27.622 28.738 0.130 0.000 0.901 147 Q HN 0.753 nan 8.270 nan 0.000 0.429 148 E N -0.571 119.578 120.200 -0.083 0.000 2.047 148 E HA -0.054 4.292 4.350 -0.006 0.000 0.191 148 E C 2.290 178.795 176.600 -0.159 0.000 0.987 148 E CA 0.984 57.328 56.400 -0.093 0.000 0.799 148 E CB -0.230 29.420 29.700 -0.084 0.000 0.752 148 E HN 0.640 nan 8.360 nan 0.000 0.449 149 A N 0.709 123.288 122.820 -0.401 0.000 1.933 149 A HA -0.240 4.076 4.320 -0.006 0.000 0.218 149 A C 2.108 179.215 177.584 -0.796 0.000 1.175 149 A CA 1.728 53.400 52.037 -0.609 0.000 0.628 149 A CB -0.604 17.869 19.000 -0.877 0.000 0.814 149 A HN 0.296 nan 8.150 nan 0.000 0.444 150 Q N -0.025 119.301 119.800 -0.790 0.000 2.084 150 Q HA -0.066 4.271 4.340 -0.006 0.000 0.202 150 Q C 2.054 177.916 176.000 -0.231 0.000 0.978 150 Q CA 2.273 57.766 55.803 -0.517 0.000 0.844 150 Q CB -0.600 27.944 28.738 -0.323 0.000 0.898 150 Q HN 0.555 nan 8.270 nan 0.000 0.426 151 A N -0.627 122.108 122.820 -0.142 0.000 1.902 151 A HA -0.192 4.125 4.320 -0.006 0.000 0.217 151 A C 2.036 179.595 177.584 -0.043 0.000 1.181 151 A CA 1.522 53.524 52.037 -0.057 0.000 0.623 151 A CB -1.178 17.813 19.000 -0.016 0.000 0.818 151 A HN 0.655 nan 8.150 nan 0.000 0.443 152 Y N 0.758 120.980 120.300 -0.130 0.000 2.165 152 Y HA -0.122 4.425 4.550 -0.006 0.000 0.286 152 Y C 2.567 178.396 175.900 -0.119 0.000 1.155 152 Y CA 1.355 59.391 58.100 -0.106 0.000 1.164 152 Y CB -0.531 37.891 38.460 -0.063 0.000 0.978 152 Y HN 0.300 nan 8.280 nan 0.000 0.513 153 A N 0.173 122.837 122.820 -0.261 0.000 1.898 153 A HA -0.170 4.147 4.320 -0.006 0.000 0.216 153 A C 1.931 179.390 177.584 -0.208 0.000 1.181 153 A CA 1.916 53.792 52.037 -0.269 0.000 0.620 153 A CB -0.851 18.060 19.000 -0.149 0.000 0.819 153 A HN 0.535 nan 8.150 nan 0.000 0.442 154 D N 0.335 120.650 120.400 -0.143 0.000 2.117 154 D HA -0.119 4.518 4.640 -0.006 0.000 0.197 154 D C 1.258 177.487 176.300 -0.118 0.000 0.987 154 D CA 1.378 55.323 54.000 -0.093 0.000 0.829 154 D CB -0.419 40.351 40.800 -0.051 0.000 0.961 154 D HN 0.368 nan 8.370 nan 0.000 0.460 155 D N 0.079 120.386 120.400 -0.155 0.000 2.178 155 D HA -0.073 4.563 4.640 -0.006 0.000 0.202 155 D C 0.910 177.094 176.300 -0.194 0.000 0.974 155 D CA 0.787 54.697 54.000 -0.150 0.000 0.841 155 D CB -0.299 40.421 40.800 -0.133 0.000 0.953 155 D HN 0.237 nan 8.370 nan 0.000 0.478 156 N N -0.714 117.805 118.700 -0.302 0.000 2.214 156 N HA 0.080 4.817 4.740 -0.006 0.000 0.214 156 N C -0.649 174.744 175.510 -0.195 0.000 1.132 156 N CA 0.003 52.876 53.050 -0.294 0.000 0.856 156 N CB 0.748 38.928 38.487 -0.512 0.000 1.020 156 N HN -0.266 nan 8.380 nan 0.000 0.509 157 S N 0.529 116.139 115.700 -0.149 0.000 3.711 157 S HA -0.154 4.313 4.470 -0.006 0.000 0.374 157 S C -0.397 174.156 174.600 -0.078 0.000 0.969 157 S CA 0.375 58.520 58.200 -0.091 0.000 1.198 157 S CB -1.606 61.553 63.200 -0.068 0.000 0.903 157 S HN 0.309 nan 8.310 nan 0.000 0.493 158 L N 0.537 121.710 121.223 -0.083 0.000 2.334 158 L HA 0.608 4.944 4.340 -0.006 0.000 0.276 158 L C 0.422 177.307 176.870 0.025 0.000 1.014 158 L CA -0.761 54.060 54.840 -0.032 0.000 0.815 158 L CB 1.350 43.390 42.059 -0.032 0.000 1.268 158 L HN 0.277 nan 8.230 nan 0.000 0.428 159 L N 3.221 124.464 121.223 0.032 0.000 2.342 159 L HA 0.299 4.636 4.340 -0.006 0.000 0.285 159 L C -0.959 175.977 176.870 0.109 0.000 1.095 159 L CA -0.163 54.703 54.840 0.042 0.000 0.843 159 L CB 0.240 42.290 42.059 -0.015 0.000 1.201 159 L HN 0.432 nan 8.230 nan 0.000 0.445 160 F N 6.665 126.598 119.950 -0.027 0.000 2.436 160 F HA 0.663 5.187 4.527 -0.006 0.000 0.340 160 F C -0.663 175.133 175.800 -0.007 0.000 1.113 160 F CA -0.801 57.190 58.000 -0.015 0.000 1.022 160 F CB 1.266 40.249 39.000 -0.028 0.000 1.128 160 F HN 0.337 nan 8.300 nan 0.000 0.466 161 M N 4.627 123.755 119.600 -0.786 0.000 2.470 161 M HA 0.281 4.757 4.480 -0.006 0.000 0.285 161 M C -1.066 174.756 176.300 -0.797 0.000 1.213 161 M CA -0.690 54.142 55.300 -0.779 0.000 0.901 161 M CB 2.835 35.234 32.600 -0.335 0.000 1.718 161 M HN 0.526 nan 8.290 nan 0.000 0.469 162 E N 1.746 121.621 120.200 -0.541 0.000 2.313 162 E HA 0.414 4.761 4.350 -0.006 0.000 0.276 162 E C -0.461 176.030 176.600 -0.182 0.000 1.031 162 E CA -0.107 56.146 56.400 -0.244 0.000 0.857 162 E CB 1.449 31.141 29.700 -0.014 0.000 1.040 162 E HN 0.648 nan 8.360 nan 0.000 0.408 163 T N -1.003 113.452 114.554 -0.165 0.000 2.901 163 T HA 0.519 4.865 4.350 -0.006 0.000 0.293 163 T C -0.507 174.123 174.700 -0.116 0.000 1.084 163 T CA -0.927 61.093 62.100 -0.133 0.000 1.008 163 T CB 1.845 70.635 68.868 -0.129 0.000 1.170 163 T HN 0.213 nan 8.240 nan 0.000 0.509 164 S N -0.195 115.439 115.700 -0.109 0.000 2.779 164 S HA 0.593 5.059 4.470 -0.006 0.000 0.293 164 S C 1.128 175.642 174.600 -0.143 0.000 1.150 164 S CA -0.161 57.960 58.200 -0.131 0.000 1.057 164 S CB 0.617 63.726 63.200 -0.151 0.000 1.021 164 S HN 1.130 nan 8.310 nan 0.000 0.485 165 A N 4.903 127.651 122.820 -0.120 0.000 1.972 165 A HA -0.046 4.270 4.320 -0.006 0.000 0.219 165 A C 1.976 179.332 177.584 -0.379 0.000 1.169 165 A CA 1.709 53.696 52.037 -0.084 0.000 0.635 165 A CB -0.422 18.644 19.000 0.110 0.000 0.810 165 A HN 0.811 nan 8.150 nan 0.000 0.446 166 K N -0.461 119.479 120.400 -0.768 0.000 2.057 166 K HA -0.134 4.183 4.320 -0.006 0.000 0.206 166 K C 1.959 178.178 176.600 -0.635 0.000 1.050 166 K CA 1.931 57.397 56.287 -1.368 0.000 0.935 166 K CB -0.190 31.659 32.500 -1.087 0.000 0.715 166 K HN 0.599 nan 8.250 nan 0.000 0.439 167 T N -3.610 110.726 114.554 -0.362 0.000 3.044 167 T HA 0.346 4.693 4.350 -0.006 0.000 0.250 167 T C 1.008 175.622 174.700 -0.145 0.000 1.081 167 T CA 0.486 62.459 62.100 -0.212 0.000 1.040 167 T CB 0.491 69.265 68.868 -0.157 0.000 0.962 167 T HN 0.310 nan 8.240 nan 0.000 0.506 168 A N 0.788 123.525 122.820 -0.140 0.000 3.384 168 A HA -0.173 4.143 4.320 -0.006 0.000 0.260 168 A C 0.600 178.150 177.584 -0.058 0.000 1.168 168 A CA 0.789 52.782 52.037 -0.074 0.000 1.253 168 A CB -2.710 16.261 19.000 -0.050 0.000 1.122 168 A HN 0.732 nan 8.150 nan 0.000 0.934 169 M N 0.663 120.216 119.600 -0.079 0.000 2.338 169 M HA 0.148 4.624 4.480 -0.006 0.000 0.360 169 M C 0.941 177.202 176.300 -0.065 0.000 1.547 169 M CA 1.597 56.854 55.300 -0.071 0.000 1.001 169 M CB -0.323 32.227 32.600 -0.084 0.000 2.008 169 M HN 0.535 nan 8.290 nan 0.000 0.464 170 N N 1.999 120.667 118.700 -0.052 0.000 2.732 170 N HA -0.191 4.546 4.740 -0.006 0.000 0.250 170 N C 0.535 176.023 175.510 -0.037 0.000 1.097 170 N CA 1.047 54.064 53.050 -0.055 0.000 0.812 170 N CB -1.549 36.882 38.487 -0.093 0.000 1.148 170 N HN 0.568 nan 8.380 nan 0.000 0.572 171 V N 0.458 120.373 119.914 0.002 0.000 2.270 171 V HA -0.198 3.919 4.120 -0.006 0.000 0.245 171 V C 2.252 178.432 176.094 0.143 0.000 1.043 171 V CA 2.287 64.629 62.300 0.071 0.000 1.014 171 V CB -0.484 31.393 31.823 0.090 0.000 0.645 171 V HN 0.421 nan 8.190 nan 0.000 0.447 172 N N 0.352 119.138 118.700 0.143 0.000 2.104 172 N HA -0.202 4.534 4.740 -0.006 0.000 0.190 172 N C 1.724 177.295 175.510 0.103 0.000 1.024 172 N CA 1.767 54.931 53.050 0.190 0.000 0.853 172 N CB -0.145 38.435 38.487 0.154 0.000 1.008 172 N HN 0.488 nan 8.380 nan 0.000 0.424 173 E N 0.234 120.461 120.200 0.044 0.000 2.085 173 E HA -0.106 4.240 4.350 -0.006 0.000 0.194 173 E C 1.978 178.556 176.600 -0.036 0.000 0.994 173 E CA 0.845 57.250 56.400 0.008 0.000 0.801 173 E CB -0.246 29.444 29.700 -0.017 0.000 0.743 173 E HN 0.477 nan 8.360 nan 0.000 0.453 174 I N -0.568 119.945 120.570 -0.096 0.000 2.353 174 I HA -0.225 3.941 4.170 -0.006 0.000 0.248 174 I C 1.387 177.324 176.117 -0.299 0.000 1.119 174 I CA 0.895 62.070 61.300 -0.209 0.000 1.417 174 I CB 0.069 37.894 38.000 -0.292 0.000 1.078 174 I HN 0.061 nan 8.210 nan 0.000 0.421 175 F N -0.010 119.706 119.950 -0.391 0.000 2.146 175 F HA -0.241 4.283 4.527 -0.005 0.000 0.298 175 F C 2.414 178.106 175.800 -0.180 0.000 1.096 175 F CA 1.242 58.893 58.000 -0.581 0.000 1.275 175 F CB -0.429 37.640 39.000 -1.552 0.000 1.008 175 F HN 0.034 nan 8.300 nan 0.000 0.480 176 M N -0.267 119.400 119.600 0.112 0.000 2.175 176 M HA -0.096 4.380 4.480 -0.006 0.000 0.264 176 M C 2.500 178.873 176.300 0.122 0.000 1.063 176 M CA 1.460 56.879 55.300 0.199 0.000 1.119 176 M CB -1.797 30.903 32.600 0.167 0.000 1.377 176 M HN 0.178 nan 8.290 nan 0.000 0.415 177 A N 0.375 123.218 122.820 0.037 0.000 1.933 177 A HA -0.112 4.204 4.320 -0.006 0.000 0.218 177 A C 2.284 179.863 177.584 -0.010 0.000 1.175 177 A CA 1.256 53.295 52.037 0.004 0.000 0.628 177 A CB -0.782 18.199 19.000 -0.033 0.000 0.814 177 A HN 0.439 nan 8.150 nan 0.000 0.444 178 I N -0.282 120.274 120.570 -0.024 0.000 2.179 178 I HA -0.275 3.891 4.170 -0.006 0.000 0.242 178 I C 2.958 179.046 176.117 -0.048 0.000 1.088 178 I CA 1.073 62.346 61.300 -0.045 0.000 1.357 178 I CB -0.298 37.665 38.000 -0.062 0.000 1.051 178 I HN 0.353 nan 8.210 nan 0.000 0.409 179 A N 0.531 123.409 122.820 0.097 0.000 1.972 179 A HA -0.221 4.096 4.320 -0.006 0.000 0.219 179 A C 2.279 179.864 177.584 0.001 0.000 1.169 179 A CA 1.554 53.629 52.037 0.063 0.000 0.635 179 A CB -0.437 18.770 19.000 0.345 0.000 0.810 179 A HN 0.327 nan 8.150 nan 0.000 0.446 180 K N -0.636 119.785 120.400 0.035 0.000 2.211 180 K HA -0.051 4.266 4.320 -0.006 0.000 0.203 180 K C 1.147 177.732 176.600 -0.024 0.000 1.050 180 K CA 0.987 57.289 56.287 0.025 0.000 0.945 180 K CB 0.023 32.542 32.500 0.033 0.000 0.732 180 K HN 0.156 nan 8.250 nan 0.000 0.451 181 K N 0.408 120.765 120.400 -0.072 0.000 2.374 181 K HA 0.191 4.508 4.320 -0.006 0.000 0.196 181 K C 0.612 177.122 176.600 -0.150 0.000 1.023 181 K CA 0.166 56.401 56.287 -0.086 0.000 1.103 181 K CB 0.297 32.754 32.500 -0.072 0.000 0.848 181 K HN 0.093 nan 8.250 nan 0.000 0.528 182 L N 0.000 121.054 121.223 -0.281 0.000 2.949 182 L HA 0.000 4.337 4.340 -0.006 0.000 0.249 182 L CA 0.000 54.582 54.840 -0.430 0.000 0.813 182 L CB 0.000 41.340 42.059 -1.197 0.000 0.961 182 L HN 0.000 nan 8.230 nan 0.000 0.502