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 1uf3_1_C DATA FIRST_RESID 4 DATA SEQUENCE TVRYILATSN PXGDLEALEK FVKLAPDTGA DAIALIGNLX PKAAKSRDYA DATA SEQUENCE AFFRILSEAH LPTAYVPGPQ DAPIWEYLRE AANVELVHPE XRNVHETFTF DATA SEQUENCE WRGPYLVAGV GGEIADEGEP EEHEALRYPA WVAEYRLKAL WELKDYPKIF DATA SEQUENCE LFHTXPYHKG LNEQGSHEVA HLIKTHNPLL VLVAGKGQKH EXLGASWVVV DATA SEQUENCE PGDLSEGEYS LLDLRARKLE TGNVR 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.784 174.700 0.139 0.000 1.109 4 T CA 0.000 62.172 62.100 0.121 0.000 1.349 4 T CB 0.000 68.931 68.868 0.105 0.000 0.612 5 V N 3.949 123.989 119.914 0.211 0.000 2.485 5 V HA 0.302 4.422 4.120 0.000 0.000 0.287 5 V C 1.362 177.507 176.094 0.085 0.000 1.022 5 V CA 0.490 62.864 62.300 0.123 0.000 1.067 5 V CB 0.868 32.759 31.823 0.113 0.000 0.967 5 V HN 0.864 nan 8.190 nan 0.000 0.479 6 R N 3.610 124.087 120.500 -0.038 0.000 2.302 6 R HA 0.196 4.536 4.340 0.000 0.000 0.187 6 R C -0.341 175.713 176.300 -0.409 0.000 0.904 6 R CA -0.104 55.843 56.100 -0.256 0.000 1.105 6 R CB 0.481 30.516 30.300 -0.442 0.000 1.239 6 R HN 0.584 nan 8.270 nan 0.000 0.620 7 Y N 1.158 121.474 120.300 0.027 0.000 2.328 7 Y HA 0.462 5.012 4.550 0.000 0.000 0.337 7 Y C -0.296 175.612 175.900 0.014 0.000 1.008 7 Y CA -0.724 57.397 58.100 0.034 0.000 1.129 7 Y CB 1.426 39.899 38.460 0.023 0.000 1.185 7 Y HN -0.018 nan 8.280 nan 0.000 0.476 8 I N 5.050 125.722 120.570 0.170 0.000 2.382 8 I HA 0.200 4.370 4.170 0.000 0.000 0.286 8 I C -0.979 175.241 176.117 0.171 0.000 1.002 8 I CA -0.910 60.471 61.300 0.134 0.000 1.135 8 I CB 1.478 39.575 38.000 0.162 0.000 1.288 8 I HN 0.397 nan 8.210 nan 0.000 0.448 9 L N 7.263 128.569 121.223 0.140 0.000 2.319 9 L HA 0.736 5.076 4.340 0.000 0.000 0.280 9 L C -0.064 177.006 176.870 0.332 0.000 1.099 9 L CA 0.483 55.430 54.840 0.179 0.000 0.828 9 L CB 0.663 42.692 42.059 -0.050 0.000 1.150 9 L HN 0.745 nan 8.230 nan 0.000 0.442 10 A N 3.372 126.438 122.820 0.410 0.000 2.587 10 A HA 0.846 5.166 4.320 0.000 0.000 0.293 10 A C -0.573 177.163 177.584 0.253 0.000 1.087 10 A CA -0.097 52.145 52.037 0.341 0.000 0.692 10 A CB 1.867 20.983 19.000 0.193 0.000 1.291 10 A HN 0.726 nan 8.150 nan 0.000 0.407 11 T N -0.691 113.898 114.554 0.058 0.000 2.718 11 T HA 0.735 5.085 4.350 0.000 0.000 0.306 11 T C -1.034 173.625 174.700 -0.070 0.000 1.485 11 T CA 0.389 62.446 62.100 -0.072 0.000 0.997 11 T CB 1.212 69.872 68.868 -0.347 0.000 1.504 11 T HN 2.277 nan 8.240 nan 0.000 0.497 12 S N 1.355 117.015 115.700 -0.067 0.000 2.651 12 S HA 0.644 5.114 4.470 0.000 0.000 0.279 12 S C -0.369 174.216 174.600 -0.026 0.000 1.148 12 S CA -0.322 57.861 58.200 -0.028 0.000 0.837 12 S CB 1.369 64.556 63.200 -0.021 0.000 1.138 12 S HN 1.224 nan 8.310 nan 0.000 0.478 13 N N 0.842 119.547 118.700 0.009 0.000 2.688 13 N HA -0.087 4.653 4.740 0.000 0.000 0.258 13 N C -2.730 172.772 175.510 -0.014 0.000 1.016 13 N CA 0.643 53.698 53.050 0.008 0.000 0.747 13 N CB -0.897 37.604 38.487 0.023 0.000 0.895 13 N HN 0.518 nan 8.380 nan 0.000 0.543 17 D N 2.020 122.422 120.400 0.004 0.000 2.429 17 D HA 0.173 4.813 4.640 0.000 0.000 0.253 17 D C 1.792 178.080 176.300 -0.020 0.000 1.294 17 D CA -0.115 53.879 54.000 -0.009 0.000 1.063 17 D CB 0.080 40.874 40.800 -0.010 0.000 1.096 17 D HN 0.267 nan 8.370 nan 0.000 0.516 18 L N 2.076 123.279 121.223 -0.033 0.000 2.275 18 L HA -0.076 4.264 4.340 0.000 0.000 0.215 18 L C 2.271 179.098 176.870 -0.073 0.000 1.119 18 L CA 0.613 55.408 54.840 -0.076 0.000 0.790 18 L CB -0.135 41.883 42.059 -0.067 0.000 0.919 18 L HN 0.385 nan 8.230 nan 0.000 0.443 19 E N 0.721 120.895 120.200 -0.043 0.000 2.072 19 E HA -0.204 4.146 4.350 0.000 0.000 0.191 19 E C 2.282 178.868 176.600 -0.024 0.000 0.985 19 E CA 1.077 57.458 56.400 -0.032 0.000 0.801 19 E CB 0.052 29.741 29.700 -0.019 0.000 0.750 19 E HN 0.442 nan 8.360 nan 0.000 0.452 20 A N 0.966 123.776 122.820 -0.016 0.000 1.972 20 A HA -0.148 4.172 4.320 0.000 0.000 0.219 20 A C 2.080 179.671 177.584 0.012 0.000 1.169 20 A CA 0.963 53.004 52.037 0.006 0.000 0.635 20 A CB -0.537 18.466 19.000 0.005 0.000 0.810 20 A HN 0.356 nan 8.150 nan 0.000 0.446 21 L N 0.122 121.316 121.223 -0.048 0.000 1.989 21 L HA -0.168 4.172 4.340 0.000 0.000 0.211 21 L C 2.249 179.110 176.870 -0.015 0.000 1.071 21 L CA 2.397 57.193 54.840 -0.074 0.000 0.749 21 L CB -0.728 41.153 42.059 -0.296 0.000 0.890 21 L HN 0.511 nan 8.230 nan 0.000 0.431 22 E N -0.586 119.575 120.200 -0.066 0.000 2.085 22 E HA -0.274 4.076 4.350 0.000 0.000 0.194 22 E C 2.168 178.737 176.600 -0.050 0.000 0.994 22 E CA 1.583 57.942 56.400 -0.067 0.000 0.801 22 E CB -0.032 29.628 29.700 -0.065 0.000 0.743 22 E HN 0.511 nan 8.360 nan 0.000 0.453 23 K N -0.075 120.313 120.400 -0.021 0.000 2.097 23 K HA -0.161 4.159 4.320 0.000 0.000 0.206 23 K C 2.004 178.576 176.600 -0.047 0.000 1.049 23 K CA 1.134 57.406 56.287 -0.024 0.000 0.933 23 K CB -0.271 32.235 32.500 0.010 0.000 0.717 23 K HN 0.083 nan 8.250 nan 0.000 0.442 24 F N 1.669 121.520 119.950 -0.165 0.000 2.075 24 F HA -0.235 4.292 4.527 -0.000 0.000 0.297 24 F C 1.919 177.584 175.800 -0.225 0.000 1.113 24 F CA 1.260 59.117 58.000 -0.239 0.000 1.218 24 F CB -0.537 38.356 39.000 -0.177 0.000 0.984 24 F HN -0.289 nan 8.300 nan 0.000 0.472 25 V N 1.077 120.835 119.914 -0.260 0.000 2.287 25 V HA -0.318 3.802 4.120 0.000 0.000 0.248 25 V C 2.505 178.425 176.094 -0.290 0.000 1.053 25 V CA 2.115 64.216 62.300 -0.333 0.000 1.027 25 V CB -0.815 30.906 31.823 -0.170 0.000 0.646 25 V HN 0.244 nan 8.190 nan 0.000 0.447 26 K N -0.237 120.045 120.400 -0.197 0.000 2.362 26 K HA -0.118 4.202 4.320 0.000 0.000 0.202 26 K C 1.950 178.441 176.600 -0.181 0.000 1.045 26 K CA 1.192 57.388 56.287 -0.151 0.000 0.936 26 K CB -0.476 31.963 32.500 -0.101 0.000 0.747 26 K HN 0.440 nan 8.250 nan 0.000 0.467 27 L N 0.024 121.083 121.223 -0.274 0.000 2.068 27 L HA -0.115 4.225 4.340 0.000 0.000 0.204 27 L C 2.461 179.172 176.870 -0.265 0.000 1.076 27 L CA 0.961 55.630 54.840 -0.285 0.000 0.753 27 L CB -0.725 41.066 42.059 -0.446 0.000 0.910 27 L HN 0.076 nan 8.230 nan 0.000 0.439 28 A N 0.854 123.466 122.820 -0.347 0.000 1.913 28 A HA -0.296 4.024 4.320 0.000 0.000 0.236 28 A C -0.026 177.460 177.584 -0.164 0.000 1.760 28 A CA 2.961 54.838 52.037 -0.267 0.000 0.740 28 A CB -2.369 16.477 19.000 -0.257 0.000 0.847 28 A HN 0.301 nan 8.150 nan 0.000 0.508 29 P HA -0.109 nan 4.420 nan 0.000 0.215 29 P C 0.499 177.746 177.300 -0.089 0.000 1.157 29 P CA 1.715 64.759 63.100 -0.093 0.000 0.868 29 P CB -0.233 31.422 31.700 -0.075 0.000 0.788 30 D N -1.694 118.652 120.400 -0.091 0.000 2.178 30 D HA -0.116 4.524 4.640 0.000 0.000 0.202 30 D C 1.922 178.174 176.300 -0.080 0.000 0.974 30 D CA 1.664 55.619 54.000 -0.074 0.000 0.841 30 D CB -0.918 39.847 40.800 -0.059 0.000 0.953 30 D HN 0.277 nan 8.370 nan 0.000 0.478 31 T N -3.283 111.215 114.554 -0.092 0.000 2.951 31 T HA 0.119 4.470 4.350 0.000 0.000 0.268 31 T C 1.849 176.462 174.700 -0.146 0.000 1.073 31 T CA 0.965 63.014 62.100 -0.085 0.000 1.134 31 T CB -0.096 68.735 68.868 -0.061 0.000 0.884 31 T HN 0.225 nan 8.240 nan 0.000 0.479 32 G N 1.329 110.045 108.800 -0.141 0.000 2.141 32 G HA2 0.022 3.983 3.960 0.000 0.000 0.231 32 G HA3 0.022 3.983 3.960 0.000 0.000 0.231 32 G C 0.264 175.097 174.900 -0.111 0.000 0.984 32 G CA -0.041 44.954 45.100 -0.175 0.000 0.660 32 G HN 1.222 nan 8.290 nan 0.000 0.525 33 A N 0.015 122.795 122.820 -0.065 0.000 2.565 33 A HA 0.453 4.773 4.320 0.000 0.000 0.237 33 A C 1.176 178.756 177.584 -0.007 0.000 1.053 33 A CA 1.142 53.177 52.037 -0.004 0.000 0.755 33 A CB 0.273 19.236 19.000 -0.062 0.000 0.980 33 A HN 0.258 nan 8.150 nan 0.000 0.506 34 D N 0.517 120.930 120.400 0.021 0.000 2.355 34 D HA 0.384 5.024 4.640 0.000 0.000 0.206 34 D C 0.602 176.783 176.300 -0.198 0.000 1.010 34 D CA 1.532 55.504 54.000 -0.047 0.000 0.875 34 D CB 0.508 41.306 40.800 -0.004 0.000 0.966 34 D HN 0.780 nan 8.370 nan 0.000 0.512 35 A N -0.023 122.659 122.820 -0.231 0.000 2.586 35 A HA 0.669 4.989 4.320 0.000 0.000 0.290 35 A C -1.656 175.819 177.584 -0.180 0.000 1.086 35 A CA -0.602 51.185 52.037 -0.417 0.000 0.665 35 A CB 1.056 19.389 19.000 -1.111 0.000 1.279 35 A HN -0.012 nan 8.150 nan 0.000 0.423 36 I N 0.144 120.669 120.570 -0.075 0.000 2.545 36 I HA 0.660 4.830 4.170 0.000 0.000 0.292 36 I C 0.109 176.457 176.117 0.384 0.000 1.040 36 I CA -0.653 60.748 61.300 0.168 0.000 1.068 36 I CB 2.181 40.282 38.000 0.167 0.000 1.251 36 I HN 0.872 nan 8.210 nan 0.000 0.424 37 A N 6.830 129.893 122.820 0.406 0.000 2.356 37 A HA 0.892 5.212 4.320 0.000 0.000 0.310 37 A C -1.484 176.287 177.584 0.311 0.000 1.075 37 A CA -0.485 51.786 52.037 0.389 0.000 0.746 37 A CB 1.708 20.897 19.000 0.316 0.000 1.221 37 A HN 0.714 nan 8.150 nan 0.000 0.443 38 L N 3.087 124.498 121.223 0.313 0.000 2.464 38 L HA 0.730 5.070 4.340 0.000 0.000 0.266 38 L C -1.583 175.421 176.870 0.222 0.000 0.965 38 L CA -0.522 54.460 54.840 0.236 0.000 0.833 38 L CB 1.498 43.716 42.059 0.265 0.000 1.296 38 L HN 0.691 nan 8.230 nan 0.000 0.405 39 I N 3.652 124.299 120.570 0.129 0.000 2.493 39 I HA 0.503 4.673 4.170 0.000 0.000 0.298 39 I C 1.045 177.220 176.117 0.096 0.000 0.998 39 I CA -0.604 60.766 61.300 0.116 0.000 1.137 39 I CB 1.889 39.937 38.000 0.080 0.000 1.310 39 I HN 0.716 nan 8.210 nan 0.000 0.445 40 G N 3.538 112.385 108.800 0.078 0.000 2.647 40 G HA2 0.018 3.978 3.960 0.000 0.000 0.271 40 G HA3 0.018 3.978 3.960 0.000 0.000 0.271 40 G C 0.011 174.966 174.900 0.092 0.000 1.300 40 G CA -0.509 44.592 45.100 0.001 0.000 0.997 40 G HN 0.649 nan 8.290 nan 0.000 0.533 41 N N 0.295 118.995 118.700 0.001 0.000 2.452 41 N HA 0.075 4.815 4.740 0.000 0.000 0.266 41 N C 0.497 175.907 175.510 -0.166 0.000 1.209 41 N CA -0.321 52.654 53.050 -0.125 0.000 0.929 41 N CB 0.866 39.274 38.487 -0.132 0.000 1.063 41 N HN 0.066 nan 8.380 nan 0.000 0.472 45 K N 1.136 121.492 120.400 -0.074 0.000 2.074 45 K HA -0.129 4.191 4.320 0.000 0.000 0.209 45 K C 1.539 178.124 176.600 -0.025 0.000 1.048 45 K CA 2.503 58.761 56.287 -0.049 0.000 0.926 45 K CB -0.924 31.547 32.500 -0.049 0.000 0.713 45 K HN 0.473 nan 8.250 nan 0.000 0.444 46 A N 0.633 123.433 122.820 -0.033 0.000 2.076 46 A HA 0.131 4.451 4.320 0.000 0.000 0.220 46 A C 1.173 178.747 177.584 -0.015 0.000 1.160 46 A CA 1.039 53.065 52.037 -0.019 0.000 0.653 46 A CB -1.097 17.889 19.000 -0.025 0.000 0.801 46 A HN 0.550 nan 8.150 nan 0.000 0.455 47 A N -0.043 122.750 122.820 -0.045 0.000 2.536 47 A HA 0.381 4.701 4.320 0.000 0.000 0.234 47 A C 0.560 178.168 177.584 0.041 0.000 1.076 47 A CA 0.381 52.377 52.037 -0.068 0.000 0.769 47 A CB 0.194 19.047 19.000 -0.246 0.000 1.020 47 A HN 0.377 nan 8.150 nan 0.000 0.508 48 K N 0.457 120.887 120.400 0.051 0.000 2.346 48 K HA 0.418 4.738 4.320 0.000 0.000 0.238 48 K C 1.325 178.065 176.600 0.234 0.000 1.039 48 K CA -0.532 55.835 56.287 0.133 0.000 0.861 48 K CB 1.461 34.008 32.500 0.077 0.000 1.278 48 K HN 0.616 nan 8.250 nan 0.000 0.460 49 S N 1.001 116.840 115.700 0.231 0.000 2.365 49 S HA -0.181 4.289 4.470 0.000 0.000 0.225 49 S C 1.744 176.478 174.600 0.222 0.000 1.039 49 S CA 1.553 59.907 58.200 0.258 0.000 1.033 49 S CB -0.176 63.117 63.200 0.155 0.000 0.887 49 S HN 0.426 nan 8.310 nan 0.000 0.447 50 R N 1.051 121.632 120.500 0.135 0.000 2.117 50 R HA -0.126 4.214 4.340 0.000 0.000 0.243 50 R C 1.834 178.181 176.300 0.079 0.000 1.143 50 R CA 1.618 57.776 56.100 0.097 0.000 0.968 50 R CB -0.515 29.822 30.300 0.061 0.000 0.863 50 R HN 0.475 nan 8.270 nan 0.000 0.444 51 D N -0.206 120.217 120.400 0.038 0.000 2.097 51 D HA -0.172 4.468 4.640 0.000 0.000 0.195 51 D C 1.836 178.071 176.300 -0.109 0.000 0.989 51 D CA 1.409 55.365 54.000 -0.072 0.000 0.827 51 D CB -0.328 40.360 40.800 -0.187 0.000 0.966 51 D HN 0.295 nan 8.370 nan 0.000 0.456 52 Y N 1.662 121.937 120.300 -0.042 0.000 2.224 52 Y HA -0.159 4.391 4.550 0.000 0.000 0.289 52 Y C 2.629 178.533 175.900 0.007 0.000 1.146 52 Y CA 1.047 59.063 58.100 -0.140 0.000 1.182 52 Y CB -0.428 38.003 38.460 -0.049 0.000 0.983 52 Y HN -0.069 nan 8.280 nan 0.000 0.524 53 A N 0.222 123.207 122.820 0.276 0.000 1.883 53 A HA -0.219 4.101 4.320 0.000 0.000 0.217 53 A C 2.439 180.134 177.584 0.186 0.000 1.186 53 A CA 2.084 54.281 52.037 0.266 0.000 0.624 53 A CB -1.307 17.802 19.000 0.182 0.000 0.822 53 A HN 0.422 nan 8.150 nan 0.000 0.444 54 A N -1.517 121.366 122.820 0.104 0.000 1.930 54 A HA -0.010 4.310 4.320 0.000 0.000 0.217 54 A C 2.062 179.660 177.584 0.024 0.000 1.175 54 A CA 1.493 53.561 52.037 0.051 0.000 0.627 54 A CB -0.699 18.313 19.000 0.019 0.000 0.815 54 A HN 0.659 nan 8.150 nan 0.000 0.443 55 F N -0.344 119.510 119.950 -0.160 0.000 2.069 55 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 55 F C 1.998 177.673 175.800 -0.208 0.000 1.113 55 F CA 2.017 59.857 58.000 -0.266 0.000 1.214 55 F CB -0.347 38.359 39.000 -0.490 0.000 0.978 55 F HN 0.254 nan 8.300 nan 0.000 0.474 56 F N -0.028 120.051 119.950 0.214 0.000 2.216 56 F HA -0.167 4.360 4.527 0.000 0.000 0.300 56 F C 2.690 178.437 175.800 -0.088 0.000 1.085 56 F CA 1.035 59.069 58.000 0.055 0.000 1.326 56 F CB -0.455 38.590 39.000 0.075 0.000 1.027 56 F HN -0.115 nan 8.300 nan 0.000 0.497 57 R N 0.977 121.540 120.500 0.105 0.000 2.081 57 R HA -0.159 4.181 4.340 0.000 0.000 0.235 57 R C 2.109 178.350 176.300 -0.099 0.000 1.131 57 R CA 1.531 57.628 56.100 -0.004 0.000 0.960 57 R CB -0.442 29.873 30.300 0.025 0.000 0.856 57 R HN 0.307 nan 8.270 nan 0.000 0.436 58 I N 0.658 121.149 120.570 -0.131 0.000 2.286 58 I HA -0.263 3.907 4.170 0.000 0.000 0.245 58 I C 2.423 178.417 176.117 -0.205 0.000 1.104 58 I CA 0.772 61.967 61.300 -0.175 0.000 1.397 58 I CB -0.129 37.741 38.000 -0.217 0.000 1.072 58 I HN 0.224 nan 8.210 nan 0.000 0.417 59 L N 0.470 121.555 121.223 -0.229 0.000 2.046 59 L HA -0.229 4.111 4.340 0.000 0.000 0.208 59 L C 2.798 179.570 176.870 -0.165 0.000 1.077 59 L CA 1.914 56.657 54.840 -0.162 0.000 0.747 59 L CB -0.312 41.693 42.059 -0.089 0.000 0.896 59 L HN 0.411 nan 8.230 nan 0.000 0.432 60 S N -1.339 114.214 115.700 -0.245 0.000 2.442 60 S HA -0.253 4.217 4.470 0.000 0.000 0.236 60 S C 1.659 175.879 174.600 -0.634 0.000 1.007 60 S CA 1.302 59.202 58.200 -0.499 0.000 0.965 60 S CB -0.314 62.352 63.200 -0.889 0.000 0.773 60 S HN 0.415 nan 8.310 nan 0.000 0.504 61 E N 1.728 121.676 120.200 -0.419 0.000 2.409 61 E HA 0.117 4.467 4.350 0.000 0.000 0.198 61 E C 1.861 178.295 176.600 -0.275 0.000 1.024 61 E CA 0.808 56.997 56.400 -0.353 0.000 0.861 61 E CB -0.618 28.992 29.700 -0.150 0.000 0.788 61 E HN 0.685 nan 8.360 nan 0.000 0.521 62 A N -0.180 122.490 122.820 -0.250 0.000 1.969 62 A HA -0.143 4.177 4.320 0.000 0.000 0.218 62 A C 0.264 177.828 177.584 -0.034 0.000 1.169 62 A CA 1.214 53.169 52.037 -0.137 0.000 0.635 62 A CB -0.378 18.540 19.000 -0.136 0.000 0.810 62 A HN 0.498 nan 8.150 nan 0.000 0.445 63 H N -1.695 117.364 119.070 -0.018 0.000 2.677 63 H HA -0.117 4.439 4.556 0.000 0.000 0.321 63 H C -0.602 174.722 175.328 -0.006 0.000 1.171 63 H CA 1.167 57.227 56.048 0.020 0.000 1.139 63 H CB -1.882 27.896 29.762 0.027 0.000 1.515 63 H HN 0.447 nan 8.280 nan 0.000 0.423 64 L N -0.154 121.097 121.223 0.046 0.000 2.376 64 L HA 0.414 4.754 4.340 0.000 0.000 0.258 64 L C -2.107 174.743 176.870 -0.033 0.000 1.013 64 L CA -1.998 52.831 54.840 -0.018 0.000 0.822 64 L CB 2.386 44.403 42.059 -0.070 0.000 1.388 64 L HN -0.140 nan 8.230 nan 0.000 0.413 65 P HA 0.094 nan 4.420 nan 0.000 0.266 65 P C -1.187 176.071 177.300 -0.069 0.000 1.215 65 P CA 0.232 63.239 63.100 -0.154 0.000 0.763 65 P CB 0.471 31.847 31.700 -0.540 0.000 0.806 66 T N 2.538 117.220 114.554 0.215 0.000 2.848 66 T HA 0.698 5.048 4.350 0.000 0.000 0.285 66 T C -0.576 174.385 174.700 0.435 0.000 0.995 66 T CA -0.424 61.896 62.100 0.367 0.000 0.970 66 T CB 1.638 70.714 68.868 0.346 0.000 0.976 66 T HN 0.294 nan 8.240 nan 0.000 0.441 67 A N 2.955 126.067 122.820 0.487 0.000 2.413 67 A HA 0.996 5.316 4.320 0.000 0.000 0.307 67 A C -1.646 176.036 177.584 0.164 0.000 1.087 67 A CA -0.919 51.169 52.037 0.085 0.000 0.750 67 A CB 1.148 20.129 19.000 -0.032 0.000 1.296 67 A HN 0.924 nan 8.150 nan 0.000 0.423 68 Y N -1.532 118.873 120.300 0.176 0.000 2.604 68 Y HA 0.623 5.173 4.550 0.000 0.000 0.331 68 Y C -0.761 175.257 175.900 0.198 0.000 1.158 68 Y CA -1.457 56.767 58.100 0.206 0.000 1.056 68 Y CB 0.781 39.435 38.460 0.322 0.000 1.330 68 Y HN 1.067 nan 8.280 nan 0.000 0.457 69 V N -0.791 119.303 119.914 0.300 0.000 2.823 69 V HA 0.887 5.007 4.120 0.000 0.000 0.312 69 V C -2.897 173.182 176.094 -0.026 0.000 1.072 69 V CA -2.667 59.719 62.300 0.143 0.000 0.937 69 V CB 2.197 34.062 31.823 0.071 0.000 1.013 69 V HN 0.734 nan 8.190 nan 0.000 0.430 70 P HA 0.405 nan 4.420 nan 0.000 0.276 70 P C 0.055 177.137 177.300 -0.363 0.000 1.252 70 P CA 0.281 62.995 63.100 -0.643 0.000 0.802 70 P CB 1.400 32.355 31.700 -1.242 0.000 1.035 71 G N 0.008 108.605 108.800 -0.339 0.000 2.552 71 G HA2 0.407 4.367 3.960 0.000 0.000 0.318 71 G HA3 0.407 4.367 3.960 0.000 0.000 0.318 71 G C -1.997 172.633 174.900 -0.450 0.000 1.240 71 G CA -1.676 43.184 45.100 -0.400 0.000 1.002 71 G HN 0.200 nan 8.290 nan 0.000 0.493 72 P HA -0.105 nan 4.420 nan 0.000 0.217 72 P C 1.177 178.312 177.300 -0.275 0.000 1.148 72 P CA 1.353 64.225 63.100 -0.380 0.000 0.828 72 P CB 0.195 31.676 31.700 -0.364 0.000 0.783 73 Q N -1.822 117.832 119.800 -0.243 0.000 2.186 73 Q HA 0.151 4.491 4.340 0.000 0.000 0.241 73 Q C -0.311 175.608 176.000 -0.135 0.000 0.849 73 Q CA -0.182 55.520 55.803 -0.168 0.000 1.053 73 Q CB -0.277 28.385 28.738 -0.127 0.000 1.146 73 Q HN 0.038 nan 8.270 nan 0.000 0.475 74 D N 2.108 122.402 120.400 -0.178 0.000 3.057 74 D HA 0.316 4.956 4.640 0.000 0.000 0.246 74 D C -0.679 175.537 176.300 -0.139 0.000 1.238 74 D CA 0.171 54.114 54.000 -0.095 0.000 0.949 74 D CB 0.573 41.241 40.800 -0.221 0.000 1.086 74 D HN 0.480 nan 8.370 nan 0.000 0.487 75 A N 1.190 123.950 122.820 -0.100 0.000 2.354 75 A HA 0.722 5.042 4.320 0.000 0.000 0.321 75 A C -2.547 175.009 177.584 -0.047 0.000 1.125 75 A CA -1.511 50.447 52.037 -0.132 0.000 0.799 75 A CB 1.246 20.154 19.000 -0.154 0.000 1.293 75 A HN -0.028 nan 8.150 nan 0.000 0.452 76 P HA 0.163 nan 4.420 nan 0.000 0.272 76 P C 0.958 178.096 177.300 -0.270 0.000 1.223 76 P CA -0.403 62.583 63.100 -0.190 0.000 0.784 76 P CB 0.489 32.144 31.700 -0.075 0.000 0.923 77 I N 1.383 121.659 120.570 -0.489 0.000 2.194 77 I HA -0.199 3.971 4.170 0.000 0.000 0.246 77 I C 1.423 177.300 176.117 -0.401 0.000 1.093 77 I CA 1.415 62.408 61.300 -0.512 0.000 1.355 77 I CB -0.760 36.807 38.000 -0.722 0.000 1.046 77 I HN 0.436 nan 8.210 nan 0.000 0.413 78 W N 0.874 122.131 121.300 -0.071 0.000 2.350 78 W HA -0.175 4.485 4.660 -0.000 0.000 0.289 78 W C 2.458 178.942 176.519 -0.058 0.000 1.215 78 W CA 1.120 58.442 57.345 -0.038 0.000 1.236 78 W CB -0.541 28.903 29.460 -0.027 0.000 1.130 78 W HN 0.157 nan 8.180 nan 0.000 0.541 79 E N -0.388 119.859 120.200 0.078 0.000 2.047 79 E HA -0.265 4.085 4.350 0.000 0.000 0.191 79 E C 1.845 178.301 176.600 -0.240 0.000 0.987 79 E CA 1.546 57.927 56.400 -0.032 0.000 0.799 79 E CB -0.685 29.001 29.700 -0.023 0.000 0.752 79 E HN 0.430 nan 8.360 nan 0.000 0.449 80 Y N 1.540 121.502 120.300 -0.563 0.000 2.165 80 Y HA -0.241 4.309 4.550 0.000 0.000 0.286 80 Y C 2.150 177.959 175.900 -0.152 0.000 1.155 80 Y CA 1.190 58.903 58.100 -0.645 0.000 1.164 80 Y CB -0.280 37.877 38.460 -0.506 0.000 0.978 80 Y HN -0.009 nan 8.280 nan 0.000 0.513 81 L N 0.734 121.882 121.223 -0.125 0.000 1.994 81 L HA -0.147 4.193 4.340 0.000 0.000 0.208 81 L C 2.777 179.591 176.870 -0.093 0.000 1.071 81 L CA 1.965 56.737 54.840 -0.113 0.000 0.745 81 L CB -0.816 41.314 42.059 0.119 0.000 0.892 81 L HN 0.194 nan 8.230 nan 0.000 0.431 82 R N -0.752 119.753 120.500 0.009 0.000 2.083 82 R HA -0.168 4.172 4.340 0.000 0.000 0.237 82 R C 2.087 178.372 176.300 -0.024 0.000 1.137 82 R CA 1.623 57.731 56.100 0.015 0.000 0.951 82 R CB -0.119 30.215 30.300 0.057 0.000 0.851 82 R HN 0.395 nan 8.270 nan 0.000 0.434 83 E N -0.126 120.072 120.200 -0.003 0.000 2.204 83 E HA -0.117 4.233 4.350 0.000 0.000 0.194 83 E C 1.734 178.236 176.600 -0.163 0.000 0.989 83 E CA 1.061 57.509 56.400 0.080 0.000 0.824 83 E CB -0.087 29.810 29.700 0.327 0.000 0.756 83 E HN 0.418 nan 8.360 nan 0.000 0.477 84 A N 1.425 124.011 122.820 -0.390 0.000 1.897 84 A HA 0.024 4.344 4.320 0.000 0.000 0.215 84 A C 2.415 179.768 177.584 -0.385 0.000 1.181 84 A CA 1.621 53.200 52.037 -0.762 0.000 0.620 84 A CB -0.452 18.148 19.000 -0.666 0.000 0.821 84 A HN 0.252 nan 8.150 nan 0.000 0.443 85 A N 0.627 123.315 122.820 -0.220 0.000 1.877 85 A HA -0.216 4.104 4.320 0.000 0.000 0.216 85 A C 1.948 179.477 177.584 -0.091 0.000 1.186 85 A CA 1.889 53.854 52.037 -0.120 0.000 0.620 85 A CB -0.675 18.289 19.000 -0.060 0.000 0.822 85 A HN 0.538 nan 8.150 nan 0.000 0.443 86 N N -0.022 118.633 118.700 -0.074 0.000 2.043 86 N HA -0.141 4.599 4.740 0.000 0.000 0.193 86 N C 1.754 177.254 175.510 -0.017 0.000 1.037 86 N CA 1.595 54.630 53.050 -0.024 0.000 0.851 86 N CB -0.990 37.507 38.487 0.016 0.000 1.027 86 N HN 0.245 nan 8.380 nan 0.000 0.422 87 V N 1.545 121.420 119.914 -0.066 0.000 2.490 87 V HA -0.199 3.921 4.120 0.000 0.000 0.250 87 V C 1.758 177.878 176.094 0.044 0.000 1.061 87 V CA 1.765 64.062 62.300 -0.006 0.000 1.064 87 V CB -0.284 31.463 31.823 -0.126 0.000 0.670 87 V HN 0.293 nan 8.190 nan 0.000 0.461 88 E N -0.431 119.743 120.200 -0.044 0.000 2.208 88 E HA -0.114 4.236 4.350 0.000 0.000 0.193 88 E C 2.155 178.762 176.600 0.011 0.000 0.988 88 E CA 1.027 57.423 56.400 -0.005 0.000 0.828 88 E CB -0.122 29.541 29.700 -0.063 0.000 0.763 88 E HN 0.568 nan 8.360 nan 0.000 0.478 89 L N 0.204 121.426 121.223 -0.002 0.000 2.131 89 L HA -0.176 4.164 4.340 0.000 0.000 0.210 89 L C 2.163 179.030 176.870 -0.005 0.000 1.092 89 L CA 0.784 55.621 54.840 -0.005 0.000 0.759 89 L CB -0.142 41.913 42.059 -0.006 0.000 0.903 89 L HN 0.106 nan 8.230 nan 0.000 0.435 90 V N -2.025 117.897 119.914 0.014 0.000 2.500 90 V HA -0.118 4.002 4.120 0.000 0.000 0.243 90 V C 0.251 176.221 176.094 -0.207 0.000 1.039 90 V CA 0.836 63.092 62.300 -0.073 0.000 1.053 90 V CB -0.454 31.352 31.823 -0.028 0.000 0.695 90 V HN 0.372 nan 8.190 nan 0.000 0.463 91 H N 0.994 120.083 119.070 0.031 0.000 2.691 91 H HA 0.295 4.851 4.556 0.000 0.000 0.281 91 H C -1.636 173.719 175.328 0.044 0.000 1.121 91 H CA -2.052 54.028 56.048 0.053 0.000 1.254 91 H CB 0.889 30.683 29.762 0.052 0.000 1.390 91 H HN 0.092 nan 8.280 nan 0.000 0.491 92 P HA -0.195 nan 4.420 nan 0.000 0.219 92 P C 0.521 177.882 177.300 0.101 0.000 1.146 92 P CA 1.023 64.168 63.100 0.076 0.000 0.808 92 P CB 0.636 32.367 31.700 0.051 0.000 0.779 96 N N 2.631 120.904 118.700 -0.711 0.000 2.430 96 N HA 0.155 4.895 4.740 0.000 0.000 0.265 96 N C 0.470 175.827 175.510 -0.255 0.000 1.100 96 N CA -0.030 52.719 53.050 -0.502 0.000 0.961 96 N CB 1.355 39.797 38.487 -0.074 0.000 1.075 96 N HN 0.430 nan 8.380 nan 0.000 0.478 97 V N 0.659 120.454 119.914 -0.198 0.000 3.271 97 V HA 0.243 4.363 4.120 0.000 0.000 0.327 97 V C 0.522 176.558 176.094 -0.096 0.000 1.389 97 V CA -0.444 61.746 62.300 -0.183 0.000 1.156 97 V CB -1.747 29.926 31.823 -0.251 0.000 1.103 97 V HN 0.761 nan 8.190 nan 0.000 0.453 98 H N 2.431 121.450 119.070 -0.086 0.000 3.138 98 H HA 0.227 4.784 4.556 0.000 0.000 0.275 98 H C 1.009 176.256 175.328 -0.135 0.000 0.997 98 H CA 1.239 57.230 56.048 -0.094 0.000 1.460 98 H CB -0.187 29.567 29.762 -0.014 0.000 1.524 98 H HN 0.654 nan 8.280 nan 0.000 0.532 99 E N 1.402 121.282 120.200 -0.534 0.000 3.916 99 E HA -0.302 4.048 4.350 0.000 0.000 0.331 99 E C 0.229 176.678 176.600 -0.251 0.000 0.729 99 E CA 1.130 57.247 56.400 -0.472 0.000 1.222 99 E CB -1.310 28.039 29.700 -0.585 0.000 1.633 99 E HN 0.685 nan 8.360 nan 0.000 0.437 100 T N -1.615 112.818 114.554 -0.201 0.000 2.550 100 T HA 0.775 5.125 4.350 0.000 0.000 0.256 100 T C -1.540 173.105 174.700 -0.092 0.000 0.866 100 T CA -0.108 61.914 62.100 -0.130 0.000 1.163 100 T CB 1.255 69.996 68.868 -0.213 0.000 1.460 100 T HN 0.279 nan 8.240 nan 0.000 0.498 101 F N -1.010 118.778 119.950 -0.269 0.000 2.773 101 F HA 0.790 5.317 4.527 0.000 0.000 0.314 101 F C -0.809 174.778 175.800 -0.355 0.000 1.160 101 F CA -0.652 57.133 58.000 -0.358 0.000 0.920 101 F CB 1.445 40.191 39.000 -0.424 0.000 1.323 101 F HN 0.725 nan 8.300 nan 0.000 0.457 102 T N -0.006 114.311 114.554 -0.395 0.000 2.711 102 T HA 0.661 5.011 4.350 0.000 0.000 0.302 102 T C -2.249 172.227 174.700 -0.373 0.000 1.373 102 T CA -0.681 61.203 62.100 -0.361 0.000 1.000 102 T CB 1.057 69.778 68.868 -0.244 0.000 1.483 102 T HN 0.575 nan 8.240 nan 0.000 0.499 103 F N 1.117 121.079 119.950 0.021 0.000 2.522 103 F HA 0.768 5.295 4.527 0.000 0.000 0.324 103 F C -0.554 175.414 175.800 0.280 0.000 1.077 103 F CA -0.620 57.417 58.000 0.062 0.000 0.944 103 F CB 1.515 40.536 39.000 0.035 0.000 1.175 103 F HN 0.413 nan 8.300 nan 0.000 0.468 104 W N 1.585 123.061 121.300 0.293 0.000 2.719 104 W HA 0.531 5.191 4.660 -0.000 0.000 0.352 104 W C -0.270 176.404 176.519 0.258 0.000 1.085 104 W CA -1.862 55.625 57.345 0.237 0.000 1.187 104 W CB 0.932 30.524 29.460 0.221 0.000 1.417 104 W HN 0.258 nan 8.180 nan 0.000 0.557 105 R N 1.267 121.991 120.500 0.372 0.000 2.488 105 R HA 0.289 4.629 4.340 0.000 0.000 0.317 105 R C 0.763 177.226 176.300 0.272 0.000 0.941 105 R CA 1.639 57.883 56.100 0.240 0.000 1.076 105 R CB -0.251 30.131 30.300 0.138 0.000 0.917 105 R HN 0.834 nan 8.270 nan 0.000 0.407 106 G N 3.841 112.720 108.800 0.133 0.000 4.426 106 G HA2 -0.084 3.876 3.960 0.000 0.000 0.182 106 G HA3 -0.084 3.876 3.960 0.000 0.000 0.182 106 G C -2.214 172.631 174.900 -0.092 0.000 1.373 106 G CA -0.498 44.576 45.100 -0.043 0.000 0.879 106 G HN 0.577 nan 8.290 nan 0.000 0.294 107 P HA 0.703 nan 4.420 nan 0.000 0.285 107 P C -1.894 175.400 177.300 -0.010 0.000 1.269 107 P CA -0.376 62.783 63.100 0.098 0.000 0.844 107 P CB 1.677 33.504 31.700 0.211 0.000 1.094 108 Y N -0.100 120.408 120.300 0.347 0.000 2.425 108 Y HA 0.357 4.907 4.550 0.000 0.000 0.344 108 Y C 0.038 175.999 175.900 0.102 0.000 0.969 108 Y CA -1.187 57.048 58.100 0.226 0.000 1.052 108 Y CB 2.232 40.805 38.460 0.187 0.000 1.215 108 Y HN 0.158 nan 8.280 nan 0.000 0.451 109 L N 4.860 126.135 121.223 0.086 0.000 2.261 109 L HA 0.528 4.868 4.340 0.000 0.000 0.289 109 L C -1.108 175.601 176.870 -0.269 0.000 1.059 109 L CA -0.437 54.203 54.840 -0.332 0.000 0.816 109 L CB 0.244 42.096 42.059 -0.346 0.000 1.191 109 L HN 0.402 nan 8.230 nan 0.000 0.431 110 V N 5.636 125.304 119.914 -0.410 0.000 2.383 110 V HA 0.880 5.000 4.120 0.000 0.000 0.275 110 V C 0.401 176.290 176.094 -0.342 0.000 1.036 110 V CA 0.018 62.035 62.300 -0.471 0.000 0.889 110 V CB 0.553 31.824 31.823 -0.920 0.000 0.985 110 V HN 1.002 nan 8.190 nan 0.000 0.459 111 A N 3.644 126.321 122.820 -0.237 0.000 2.594 111 A HA 1.046 5.367 4.320 0.000 0.000 0.291 111 A C -0.194 177.171 177.584 -0.364 0.000 1.105 111 A CA -0.101 51.781 52.037 -0.257 0.000 0.694 111 A CB 2.217 21.071 19.000 -0.243 0.000 1.291 111 A HN 1.298 nan 8.150 nan 0.000 0.410 112 G N -1.447 107.126 108.800 -0.379 0.000 2.608 112 G HA2 0.626 4.586 3.960 0.000 0.000 0.291 112 G HA3 0.626 4.586 3.960 0.000 0.000 0.291 112 G C -2.041 172.723 174.900 -0.227 0.000 1.425 112 G CA -0.287 44.577 45.100 -0.393 0.000 0.787 112 G HN 1.437 nan 8.290 nan 0.000 0.484 113 V N 0.779 120.679 119.914 -0.024 0.000 2.559 113 V HA 0.667 4.787 4.120 0.000 0.000 0.289 113 V C 0.810 177.077 176.094 0.288 0.000 1.036 113 V CA 0.060 62.427 62.300 0.111 0.000 0.887 113 V CB 0.931 32.789 31.823 0.058 0.000 1.022 113 V HN 1.226 nan 8.190 nan 0.000 0.442 114 G N 2.305 111.317 108.800 0.353 0.000 2.509 114 G HA2 0.751 4.711 3.960 0.000 0.000 0.269 114 G HA3 0.751 4.711 3.960 0.000 0.000 0.269 114 G C 0.496 175.459 174.900 0.105 0.000 1.416 114 G CA 0.209 45.361 45.100 0.088 0.000 1.052 114 G HN 1.671 nan 8.290 nan 0.000 0.542 115 G N -1.185 107.577 108.800 -0.063 0.000 2.752 115 G HA2 -0.152 3.808 3.960 0.000 0.000 0.234 115 G HA3 -0.152 3.808 3.960 0.000 0.000 0.234 115 G C -0.003 174.892 174.900 -0.008 0.000 1.367 115 G CA 0.330 45.382 45.100 -0.081 0.000 0.879 115 G HN 0.886 nan 8.290 nan 0.000 0.563 116 E N -0.386 119.770 120.200 -0.074 0.000 2.167 116 E HA 0.450 4.800 4.350 0.000 0.000 0.284 116 E C 0.296 176.917 176.600 0.036 0.000 1.016 116 E CA -0.682 55.708 56.400 -0.017 0.000 0.817 116 E CB 0.266 29.918 29.700 -0.080 0.000 1.080 116 E HN 0.426 nan 8.360 nan 0.000 0.397 117 I N 4.573 125.177 120.570 0.057 0.000 2.281 117 I HA 0.238 4.408 4.170 0.000 0.000 0.293 117 I C 0.250 176.371 176.117 0.007 0.000 1.085 117 I CA -0.368 60.953 61.300 0.034 0.000 1.257 117 I CB 0.833 38.810 38.000 -0.038 0.000 1.430 117 I HN 0.502 nan 8.210 nan 0.000 0.489 118 A N 4.408 127.230 122.820 0.004 0.000 2.293 118 A HA 0.308 4.628 4.320 0.000 0.000 0.302 118 A C 0.678 178.277 177.584 0.025 0.000 1.119 118 A CA -0.553 51.488 52.037 0.007 0.000 0.823 118 A CB 0.629 19.626 19.000 -0.006 0.000 1.097 118 A HN 0.689 nan 8.150 nan 0.000 0.491 119 D N 0.418 120.840 120.400 0.037 0.000 2.116 119 D HA -0.080 4.560 4.640 0.000 0.000 0.193 119 D C 0.832 177.179 176.300 0.079 0.000 0.998 119 D CA 2.240 56.274 54.000 0.056 0.000 0.836 119 D CB 0.254 41.086 40.800 0.053 0.000 0.951 119 D HN 0.774 nan 8.370 nan 0.000 0.449 120 E N -2.351 117.894 120.200 0.074 0.000 2.245 120 E HA 0.525 4.875 4.350 0.000 0.000 0.199 120 E C 0.189 176.844 176.600 0.092 0.000 0.951 120 E CA -0.510 55.956 56.400 0.109 0.000 0.866 120 E CB 1.192 30.946 29.700 0.090 0.000 2.026 120 E HN 0.116 nan 8.360 nan 0.000 0.436 121 G N 0.435 109.296 108.800 0.101 0.000 2.725 121 G HA2 -0.154 3.806 3.960 0.000 0.000 0.220 121 G HA3 -0.154 3.806 3.960 0.000 0.000 0.220 121 G C -0.914 174.053 174.900 0.111 0.000 1.357 121 G CA -0.539 44.608 45.100 0.079 0.000 0.866 121 G HN 0.269 nan 8.290 nan 0.000 0.548 122 E N 0.697 120.941 120.200 0.074 0.000 2.242 122 E HA 0.527 4.877 4.350 0.000 0.000 0.275 122 E C -2.120 174.495 176.600 0.024 0.000 1.002 122 E CA -1.454 54.996 56.400 0.084 0.000 0.841 122 E CB 1.206 30.945 29.700 0.065 0.000 1.109 122 E HN 0.283 nan 8.360 nan 0.000 0.394 123 P HA 0.153 nan 4.420 nan 0.000 0.271 123 P C -0.626 176.625 177.300 -0.082 0.000 1.218 123 P CA 0.048 63.112 63.100 -0.059 0.000 0.780 123 P CB 0.614 32.315 31.700 0.002 0.000 0.901 124 E N 1.147 121.221 120.200 -0.209 0.000 2.275 124 E HA 0.236 4.586 4.350 0.000 0.000 0.270 124 E C -0.624 175.814 176.600 -0.270 0.000 0.882 124 E CA -0.284 56.022 56.400 -0.157 0.000 0.758 124 E CB 1.174 30.792 29.700 -0.138 0.000 1.195 124 E HN 0.358 nan 8.360 nan 0.000 0.419 125 E N 2.418 122.535 120.200 -0.139 0.000 2.676 125 E HA 0.109 4.459 4.350 0.000 0.000 0.225 125 E C -0.007 176.353 176.600 -0.400 0.000 0.944 125 E CA 0.143 56.361 56.400 -0.305 0.000 1.156 125 E CB 0.540 30.037 29.700 -0.338 0.000 1.117 125 E HN 0.551 nan 8.360 nan 0.000 0.523 126 H N 0.649 119.661 119.070 -0.097 0.000 2.393 126 H HA 0.174 4.730 4.556 0.000 0.000 0.301 126 H C 1.484 176.781 175.328 -0.052 0.000 1.019 126 H CA 0.670 56.691 56.048 -0.044 0.000 1.311 126 H CB 0.428 30.197 29.762 0.011 0.000 1.475 126 H HN -0.021 nan 8.280 nan 0.000 0.572 127 E N 0.237 120.474 120.200 0.062 0.000 2.285 127 E HA 0.295 4.645 4.350 0.000 0.000 0.194 127 E C 0.205 176.773 176.600 -0.054 0.000 0.997 127 E CA 0.578 56.981 56.400 0.005 0.000 0.845 127 E CB 0.584 30.284 29.700 -0.001 0.000 0.782 127 E HN 0.359 nan 8.360 nan 0.000 0.491 128 A N 0.139 122.898 122.820 -0.101 0.000 2.483 128 A HA 0.504 4.824 4.320 0.000 0.000 0.294 128 A C -1.848 175.588 177.584 -0.247 0.000 1.077 128 A CA -0.811 51.130 52.037 -0.160 0.000 0.633 128 A CB 0.662 19.575 19.000 -0.145 0.000 1.318 128 A HN 0.049 nan 8.150 nan 0.000 0.455 129 L N 1.221 122.259 121.223 -0.309 0.000 2.277 129 L HA 0.641 4.981 4.340 0.000 0.000 0.284 129 L C 0.194 176.745 176.870 -0.531 0.000 1.028 129 L CA -0.239 54.324 54.840 -0.462 0.000 0.835 129 L CB 1.043 42.868 42.059 -0.389 0.000 1.215 129 L HN 0.687 nan 8.230 nan 0.000 0.425 130 R N 3.163 123.238 120.500 -0.708 0.000 2.575 130 R HA 0.534 4.874 4.340 0.000 0.000 0.293 130 R C -1.918 173.949 176.300 -0.721 0.000 0.983 130 R CA -0.661 55.119 56.100 -0.533 0.000 0.887 130 R CB 2.076 32.210 30.300 -0.278 0.000 1.184 130 R HN 0.381 nan 8.270 nan 0.000 0.445 131 Y N 3.723 123.957 120.300 -0.110 0.000 2.373 131 Y HA 0.365 4.915 4.550 0.000 0.000 0.336 131 Y C -2.077 173.712 175.900 -0.185 0.000 0.979 131 Y CA -2.362 55.639 58.100 -0.165 0.000 1.080 131 Y CB 2.076 40.439 38.460 -0.161 0.000 1.190 131 Y HN 0.475 nan 8.280 nan 0.000 0.446 132 P HA 0.007 nan 4.420 nan 0.000 0.270 132 P C 0.293 177.507 177.300 -0.144 0.000 1.227 132 P CA 0.376 63.408 63.100 -0.113 0.000 0.788 132 P CB 0.930 32.543 31.700 -0.145 0.000 0.926 133 A N 2.661 125.480 122.820 -0.001 0.000 1.940 133 A HA -0.166 4.154 4.320 0.000 0.000 0.219 133 A C 1.907 179.536 177.584 0.075 0.000 1.176 133 A CA 1.543 53.603 52.037 0.039 0.000 0.631 133 A CB -1.673 17.386 19.000 0.099 0.000 0.814 133 A HN 0.852 nan 8.150 nan 0.000 0.446 134 W N -0.147 121.200 121.300 0.078 0.000 2.392 134 W HA -0.064 4.596 4.660 -0.000 0.000 0.279 134 W C 1.178 177.765 176.519 0.113 0.000 1.225 134 W CA 1.346 58.746 57.345 0.091 0.000 1.233 134 W CB -1.015 28.480 29.460 0.059 0.000 1.122 134 W HN 0.127 nan 8.180 nan 0.000 0.561 135 V N 2.235 121.769 119.914 -0.634 0.000 2.488 135 V HA -0.183 3.937 4.120 0.000 0.000 0.246 135 V C 3.049 179.023 176.094 -0.200 0.000 1.046 135 V CA 2.265 64.209 62.300 -0.592 0.000 1.053 135 V CB -1.244 30.101 31.823 -0.797 0.000 0.679 135 V HN 0.231 nan 8.190 nan 0.000 0.458 136 A N 0.211 122.934 122.820 -0.162 0.000 1.877 136 A HA -0.291 4.029 4.320 0.000 0.000 0.216 136 A C 2.239 179.813 177.584 -0.017 0.000 1.186 136 A CA 2.156 54.126 52.037 -0.111 0.000 0.620 136 A CB -0.526 18.421 19.000 -0.089 0.000 0.822 136 A HN 0.629 nan 8.150 nan 0.000 0.443 137 E N -1.824 118.429 120.200 0.088 0.000 2.110 137 E HA -0.236 4.114 4.350 0.000 0.000 0.193 137 E C 1.781 178.511 176.600 0.217 0.000 0.988 137 E CA 1.384 57.899 56.400 0.191 0.000 0.804 137 E CB -0.357 29.507 29.700 0.272 0.000 0.745 137 E HN 0.680 nan 8.360 nan 0.000 0.458 138 Y N 0.982 121.345 120.300 0.105 0.000 2.242 138 Y HA -0.130 4.420 4.550 0.000 0.000 0.291 138 Y C 2.019 177.938 175.900 0.033 0.000 1.137 138 Y CA 1.452 59.623 58.100 0.118 0.000 1.181 138 Y CB 0.125 38.682 38.460 0.162 0.000 0.989 138 Y HN -0.021 nan 8.280 nan 0.000 0.527 139 R N 0.229 120.734 120.500 0.007 0.000 2.066 139 R HA -0.095 4.245 4.340 0.000 0.000 0.232 139 R C 2.240 178.426 176.300 -0.191 0.000 1.131 139 R CA 1.512 57.532 56.100 -0.133 0.000 0.955 139 R CB -1.304 28.869 30.300 -0.212 0.000 0.851 139 R HN 0.411 nan 8.270 nan 0.000 0.432 140 L N 1.641 122.753 121.223 -0.185 0.000 2.376 140 L HA -0.038 4.302 4.340 0.000 0.000 0.219 140 L C 2.377 179.129 176.870 -0.196 0.000 1.133 140 L CA 0.891 55.539 54.840 -0.319 0.000 0.816 140 L CB -0.426 41.362 42.059 -0.451 0.000 0.933 140 L HN 0.242 nan 8.230 nan 0.000 0.449 141 K N 1.062 121.476 120.400 0.022 0.000 2.283 141 K HA -0.096 4.224 4.320 0.000 0.000 0.202 141 K C 1.956 178.633 176.600 0.129 0.000 1.048 141 K CA 1.172 57.606 56.287 0.246 0.000 0.948 141 K CB -0.172 32.455 32.500 0.212 0.000 0.742 141 K HN 0.171 nan 8.250 nan 0.000 0.458 142 A N 1.911 124.687 122.820 -0.073 0.000 2.015 142 A HA -0.004 4.316 4.320 0.000 0.000 0.219 142 A C 2.079 179.592 177.584 -0.117 0.000 1.163 142 A CA 0.860 52.846 52.037 -0.085 0.000 0.646 142 A CB -0.538 18.386 19.000 -0.126 0.000 0.806 142 A HN 0.337 nan 8.150 nan 0.000 0.448 143 L N -2.588 118.501 121.223 -0.223 0.000 2.353 143 L HA -0.172 4.168 4.340 0.000 0.000 0.220 143 L C 2.128 178.888 176.870 -0.182 0.000 1.133 143 L CA 0.616 55.273 54.840 -0.305 0.000 0.798 143 L CB -0.551 41.254 42.059 -0.424 0.000 0.922 143 L HN 0.603 nan 8.230 nan 0.000 0.445 144 W N 0.556 121.877 121.300 0.034 0.000 2.611 144 W HA -0.098 4.562 4.660 -0.000 0.000 0.251 144 W C 2.216 178.746 176.519 0.019 0.000 1.265 144 W CA 0.071 57.450 57.345 0.055 0.000 1.295 144 W CB 0.166 29.661 29.460 0.058 0.000 1.129 144 W HN 0.122 nan 8.180 nan 0.000 0.630 145 E N -0.161 120.140 120.200 0.168 0.000 2.435 145 E HA 0.035 4.385 4.350 0.000 0.000 0.195 145 E C 0.712 177.363 176.600 0.085 0.000 1.029 145 E CA 0.772 57.231 56.400 0.099 0.000 0.865 145 E CB -0.005 29.713 29.700 0.029 0.000 0.833 145 E HN 0.347 nan 8.360 nan 0.000 0.510 146 L N 1.549 122.814 121.223 0.069 0.000 2.913 146 L HA 0.252 4.593 4.340 0.000 0.000 0.283 146 L C 1.348 178.343 176.870 0.210 0.000 1.336 146 L CA -0.267 54.673 54.840 0.167 0.000 0.815 146 L CB 0.547 42.610 42.059 0.007 0.000 1.188 146 L HN -0.072 nan 8.230 nan 0.000 0.551 147 K N -0.593 119.912 120.400 0.176 0.000 2.439 147 K HA -0.081 4.239 4.320 0.000 0.000 0.197 147 K C 0.547 177.204 176.600 0.095 0.000 1.041 147 K CA 0.995 57.376 56.287 0.157 0.000 0.970 147 K CB 0.126 32.806 32.500 0.301 0.000 0.773 147 K HN 0.388 nan 8.250 nan 0.000 0.479 148 D N 0.159 120.566 120.400 0.011 0.000 2.538 148 D HA -0.025 4.615 4.640 0.000 0.000 0.234 148 D C -0.968 175.132 176.300 -0.332 0.000 1.191 148 D CA -0.285 53.615 54.000 -0.167 0.000 0.828 148 D CB -0.457 40.192 40.800 -0.252 0.000 0.981 148 D HN 0.213 nan 8.370 nan 0.000 0.490 149 Y N 0.381 120.694 120.300 0.021 0.000 2.442 149 Y HA 0.371 4.921 4.550 0.000 0.000 0.344 149 Y C -2.124 173.775 175.900 -0.001 0.000 0.976 149 Y CA -2.581 55.538 58.100 0.031 0.000 1.040 149 Y CB 1.896 40.436 38.460 0.133 0.000 1.228 149 Y HN -0.167 nan 8.280 nan 0.000 0.451 150 P HA 0.138 nan 4.420 nan 0.000 0.268 150 P C -1.108 176.285 177.300 0.155 0.000 1.205 150 P CA -0.228 62.944 63.100 0.119 0.000 0.771 150 P CB 1.339 33.120 31.700 0.134 0.000 0.858 151 K N 2.167 122.569 120.400 0.004 0.000 2.221 151 K HA 0.667 4.987 4.320 0.000 0.000 0.243 151 K C -0.249 176.229 176.600 -0.203 0.000 0.968 151 K CA -0.884 55.328 56.287 -0.124 0.000 0.846 151 K CB 1.653 33.949 32.500 -0.340 0.000 1.141 151 K HN 0.419 nan 8.250 nan 0.000 0.434 152 I N 2.733 123.183 120.570 -0.199 0.000 2.439 152 I HA 0.308 4.478 4.170 0.000 0.000 0.285 152 I C -1.126 174.927 176.117 -0.107 0.000 1.021 152 I CA -0.735 60.437 61.300 -0.214 0.000 1.091 152 I CB 0.850 38.699 38.000 -0.252 0.000 1.242 152 I HN 0.302 nan 8.210 nan 0.000 0.439 153 F N 6.126 125.869 119.950 -0.345 0.000 2.422 153 F HA 0.574 5.101 4.527 -0.000 0.000 0.333 153 F C -0.001 175.456 175.800 -0.572 0.000 1.095 153 F CA -1.314 56.352 58.000 -0.558 0.000 1.038 153 F CB 1.641 40.190 39.000 -0.751 0.000 1.156 153 F HN 0.118 nan 8.300 nan 0.000 0.483 154 L N 4.320 125.266 121.223 -0.462 0.000 2.343 154 L HA 0.508 4.848 4.340 0.000 0.000 0.278 154 L C -1.094 175.553 176.870 -0.371 0.000 0.996 154 L CA -0.379 54.276 54.840 -0.308 0.000 0.831 154 L CB 1.430 43.397 42.059 -0.154 0.000 1.232 154 L HN 0.476 nan 8.230 nan 0.000 0.413 155 F N 0.189 120.141 119.950 0.004 0.000 2.577 155 F HA 0.294 4.821 4.527 0.000 0.000 0.318 155 F C 0.954 176.765 175.800 0.019 0.000 1.065 155 F CA -0.725 57.279 58.000 0.007 0.000 0.929 155 F CB 2.281 41.284 39.000 0.004 0.000 1.237 155 F HN 0.505 nan 8.300 nan 0.000 0.468 156 H N 0.076 119.264 119.070 0.196 0.000 2.370 156 H HA 0.141 4.697 4.556 0.000 0.000 0.304 156 H C 0.758 176.129 175.328 0.073 0.000 1.055 156 H CA 1.345 57.443 56.048 0.083 0.000 1.373 156 H CB 0.220 29.996 29.762 0.023 0.000 1.423 156 H HN 0.540 nan 8.280 nan 0.000 0.533 160 Y N 1.309 121.560 120.300 -0.081 0.000 2.359 160 Y HA 0.425 4.975 4.550 -0.000 0.000 0.330 160 Y C -0.020 175.902 175.900 0.036 0.000 1.143 160 Y CA 0.477 58.504 58.100 -0.122 0.000 1.318 160 Y CB 0.564 38.771 38.460 -0.422 0.000 1.234 160 Y HN 0.552 nan 8.280 nan 0.000 0.522 161 H N 6.037 124.666 119.070 -0.736 0.000 3.172 161 H HA 0.232 4.788 4.556 0.000 0.000 0.322 161 H C -0.854 174.080 175.328 -0.656 0.000 1.003 161 H CA -1.158 54.602 56.048 -0.479 0.000 1.466 161 H CB 0.587 30.221 29.762 -0.213 0.000 1.673 161 H HN 0.758 nan 8.280 nan 0.000 0.512 162 K N 3.516 123.781 120.400 -0.226 0.000 2.491 162 K HA 0.035 4.355 4.320 0.000 0.000 0.279 162 K C 1.075 177.652 176.600 -0.040 0.000 1.026 162 K CA 1.500 57.735 56.287 -0.087 0.000 1.070 162 K CB -0.005 32.607 32.500 0.187 0.000 0.887 162 K HN 0.974 nan 8.250 nan 0.000 0.481 163 G N 3.231 111.984 108.800 -0.079 0.000 2.184 163 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 163 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 163 G C 0.430 175.234 174.900 -0.160 0.000 0.975 163 G CA 0.568 45.622 45.100 -0.078 0.000 0.642 163 G HN 0.595 nan 8.290 nan 0.000 0.536 164 L N -1.719 119.345 121.223 -0.266 0.000 2.966 164 L HA 0.384 4.724 4.340 0.000 0.000 0.262 164 L C 0.631 177.351 176.870 -0.250 0.000 1.068 164 L CA 0.469 55.122 54.840 -0.310 0.000 1.004 164 L CB 0.613 42.335 42.059 -0.562 0.000 1.629 164 L HN 0.176 nan 8.230 nan 0.000 0.542 165 N N 0.482 119.021 118.700 -0.269 0.000 2.751 165 N HA 0.084 4.824 4.740 0.000 0.000 0.234 165 N C -0.052 175.300 175.510 -0.264 0.000 1.403 165 N CA 0.083 53.014 53.050 -0.199 0.000 0.747 165 N CB 1.058 39.458 38.487 -0.146 0.000 1.326 165 N HN -0.099 nan 8.380 nan 0.000 0.532 166 E N 0.117 120.224 120.200 -0.156 0.000 2.478 166 E HA 0.031 4.381 4.350 0.000 0.000 0.198 166 E C 1.075 177.768 176.600 0.155 0.000 1.046 166 E CA 0.889 57.303 56.400 0.023 0.000 0.870 166 E CB 0.377 30.156 29.700 0.132 0.000 0.818 166 E HN 0.478 nan 8.360 nan 0.000 0.527 167 Q N -0.673 119.155 119.800 0.047 0.000 2.354 167 Q HA 0.134 4.474 4.340 0.000 0.000 0.203 167 Q C 1.041 177.069 176.000 0.048 0.000 0.933 167 Q CA 0.591 56.425 55.803 0.052 0.000 0.901 167 Q CB -0.342 28.406 28.738 0.016 0.000 1.007 167 Q HN 0.201 nan 8.270 nan 0.000 0.495 168 G N 1.361 110.180 108.800 0.033 0.000 2.720 168 G HA2 0.074 4.034 3.960 0.000 0.000 0.237 168 G HA3 0.074 4.034 3.960 0.000 0.000 0.237 168 G C -0.313 174.597 174.900 0.016 0.000 1.239 168 G CA -0.062 45.051 45.100 0.022 0.000 0.847 168 G HN 0.189 nan 8.290 nan 0.000 0.593 169 S N -0.602 115.095 115.700 -0.005 0.000 2.465 169 S HA 0.164 4.634 4.470 0.000 0.000 0.279 169 S C 1.224 175.821 174.600 -0.005 0.000 1.201 169 S CA -0.649 57.539 58.200 -0.020 0.000 1.053 169 S CB 0.363 63.554 63.200 -0.016 0.000 0.953 169 S HN 0.581 nan 8.310 nan 0.000 0.488 170 H N 3.642 122.756 119.070 0.073 0.000 2.421 170 H HA -0.027 4.529 4.556 0.000 0.000 0.298 170 H C 1.619 176.994 175.328 0.077 0.000 1.087 170 H CA 1.489 57.568 56.048 0.051 0.000 1.330 170 H CB 0.216 29.934 29.762 -0.073 0.000 1.388 170 H HN 0.705 nan 8.280 nan 0.000 0.526 171 E N 0.583 120.881 120.200 0.164 0.000 2.051 171 E HA -0.094 4.256 4.350 0.000 0.000 0.192 171 E C 2.586 179.247 176.600 0.101 0.000 0.991 171 E CA 0.510 56.992 56.400 0.138 0.000 0.799 171 E CB -0.422 29.330 29.700 0.087 0.000 0.748 171 E HN 0.202 nan 8.360 nan 0.000 0.449 172 V N 1.793 121.699 119.914 -0.014 0.000 2.407 172 V HA -0.257 3.863 4.120 0.000 0.000 0.248 172 V C 2.455 178.543 176.094 -0.010 0.000 1.055 172 V CA 1.742 63.944 62.300 -0.163 0.000 1.049 172 V CB -0.862 30.783 31.823 -0.296 0.000 0.662 172 V HN 0.249 nan 8.190 nan 0.000 0.455 173 A N -0.268 122.603 122.820 0.085 0.000 1.908 173 A HA -0.319 4.001 4.320 0.000 0.000 0.218 173 A C 2.117 179.805 177.584 0.173 0.000 1.181 173 A CA 2.352 54.473 52.037 0.141 0.000 0.627 173 A CB -0.879 18.240 19.000 0.197 0.000 0.818 173 A HN 0.758 nan 8.150 nan 0.000 0.445 174 H N -0.065 119.073 119.070 0.114 0.000 2.421 174 H HA 0.003 4.559 4.556 0.000 0.000 0.298 174 H C 1.622 177.039 175.328 0.149 0.000 1.087 174 H CA 1.834 57.952 56.048 0.118 0.000 1.330 174 H CB -0.276 29.548 29.762 0.103 0.000 1.388 174 H HN 0.390 nan 8.280 nan 0.000 0.526 175 L N -0.451 120.787 121.223 0.026 0.000 2.093 175 L HA -0.097 4.243 4.340 0.000 0.000 0.208 175 L C 2.385 179.429 176.870 0.290 0.000 1.085 175 L CA 1.051 55.965 54.840 0.124 0.000 0.755 175 L CB -0.289 41.874 42.059 0.174 0.000 0.904 175 L HN 0.322 nan 8.230 nan 0.000 0.435 176 I N -0.019 120.710 120.570 0.266 0.000 2.202 176 I HA -0.285 3.885 4.170 0.000 0.000 0.242 176 I C 2.669 178.863 176.117 0.129 0.000 1.091 176 I CA 1.282 62.746 61.300 0.273 0.000 1.368 176 I CB -0.279 37.861 38.000 0.234 0.000 1.058 176 I HN 0.216 nan 8.210 nan 0.000 0.410 177 K N 0.559 121.003 120.400 0.073 0.000 2.147 177 K HA -0.155 4.165 4.320 0.000 0.000 0.205 177 K C 1.971 178.572 176.600 0.003 0.000 1.049 177 K CA 1.680 57.993 56.287 0.043 0.000 0.936 177 K CB 0.020 32.562 32.500 0.070 0.000 0.722 177 K HN 0.247 nan 8.250 nan 0.000 0.446 178 T N -0.162 114.338 114.554 -0.090 0.000 2.809 178 T HA -0.047 4.303 4.350 0.000 0.000 0.260 178 T C 1.355 175.985 174.700 -0.118 0.000 1.039 178 T CA 0.901 62.916 62.100 -0.142 0.000 1.141 178 T CB -0.160 68.491 68.868 -0.362 0.000 0.869 178 T HN 0.342 nan 8.240 nan 0.000 0.437 179 H N 0.917 120.022 119.070 0.058 0.000 2.563 179 H HA 0.237 4.793 4.556 -0.000 0.000 0.264 179 H C 0.468 175.710 175.328 -0.144 0.000 0.957 179 H CA 0.015 56.007 56.048 -0.092 0.000 1.173 179 H CB 0.064 29.837 29.762 0.018 0.000 1.420 179 H HN 0.271 nan 8.280 nan 0.000 0.551 180 N N 1.546 120.249 118.700 0.005 0.000 2.688 180 N HA -0.110 4.630 4.740 0.000 0.000 0.258 180 N C -2.488 172.925 175.510 -0.161 0.000 1.016 180 N CA 0.264 53.287 53.050 -0.045 0.000 0.747 180 N CB -0.711 37.774 38.487 -0.003 0.000 0.895 180 N HN 0.410 nan 8.380 nan 0.000 0.543 181 P HA -0.021 nan 4.420 nan 0.000 0.269 181 P C 1.232 178.403 177.300 -0.215 0.000 1.209 181 P CA -0.353 62.423 63.100 -0.541 0.000 0.776 181 P CB 0.964 32.027 31.700 -1.060 0.000 0.876 182 L N 2.012 123.160 121.223 -0.126 0.000 2.072 182 L HA 0.035 4.375 4.340 0.000 0.000 0.205 182 L C 0.835 177.751 176.870 0.075 0.000 1.079 182 L CA 1.322 56.170 54.840 0.014 0.000 0.752 182 L CB -0.079 42.034 42.059 0.089 0.000 0.906 182 L HN 0.302 nan 8.230 nan 0.000 0.436 183 L N -0.477 120.746 121.223 -0.000 0.000 2.401 183 L HA 0.626 4.966 4.340 0.000 0.000 0.266 183 L C -1.392 175.419 176.870 -0.098 0.000 0.991 183 L CA -0.530 54.324 54.840 0.023 0.000 0.818 183 L CB 2.097 44.174 42.059 0.031 0.000 1.321 183 L HN -0.302 nan 8.230 nan 0.000 0.413 184 V N 5.488 125.346 119.914 -0.092 0.000 2.525 184 V HA 0.498 4.618 4.120 0.000 0.000 0.299 184 V C -0.464 175.571 176.094 -0.098 0.000 1.034 184 V CA -0.476 61.790 62.300 -0.056 0.000 0.863 184 V CB 1.608 33.477 31.823 0.075 0.000 0.999 184 V HN 0.665 nan 8.190 nan 0.000 0.423 185 L N 5.577 126.745 121.223 -0.091 0.000 2.307 185 L HA 0.859 5.199 4.340 0.000 0.000 0.284 185 L C -0.321 176.539 176.870 -0.017 0.000 1.023 185 L CA -0.699 54.091 54.840 -0.083 0.000 0.810 185 L CB 1.958 43.974 42.059 -0.070 0.000 1.231 185 L HN 0.654 nan 8.230 nan 0.000 0.423 186 V N 0.267 120.170 119.914 -0.018 0.000 3.040 186 V HA 0.897 5.017 4.120 0.000 0.000 0.312 186 V C -0.103 175.945 176.094 -0.077 0.000 1.115 186 V CA -0.949 61.348 62.300 -0.006 0.000 0.998 186 V CB 1.690 33.522 31.823 0.016 0.000 1.042 186 V HN 0.777 nan 8.190 nan 0.000 0.433 187 A N 1.001 123.714 122.820 -0.177 0.000 2.371 187 A HA 0.933 5.253 4.320 0.000 0.000 0.257 187 A C 0.638 178.109 177.584 -0.189 0.000 1.089 187 A CA 0.392 52.292 52.037 -0.229 0.000 0.794 187 A CB 0.215 18.901 19.000 -0.524 0.000 1.029 187 A HN 2.721 nan 8.150 nan 0.000 0.488 188 G N 0.437 109.170 108.800 -0.113 0.000 2.376 188 G HA2 0.383 4.343 3.960 0.000 0.000 0.302 188 G HA3 0.383 4.343 3.960 0.000 0.000 0.302 188 G C -1.109 173.761 174.900 -0.049 0.000 1.586 188 G CA -0.744 44.308 45.100 -0.080 0.000 0.907 188 G HN 0.830 nan 8.290 nan 0.000 0.655 189 K N 0.252 120.629 120.400 -0.039 0.000 2.234 189 K HA 0.593 4.913 4.320 0.000 0.000 0.282 189 K C 0.443 177.025 176.600 -0.030 0.000 1.039 189 K CA 0.592 56.862 56.287 -0.029 0.000 0.928 189 K CB 0.936 33.423 32.500 -0.023 0.000 1.039 189 K HN 2.289 nan 8.250 nan 0.000 0.470 190 G N 3.430 112.213 108.800 -0.029 0.000 3.391 190 G HA2 -0.175 3.785 3.960 0.000 0.000 0.683 190 G HA3 -0.175 3.785 3.960 0.000 0.000 0.683 190 G C -1.078 173.806 174.900 -0.027 0.000 1.071 190 G CA -0.856 44.226 45.100 -0.029 0.000 0.904 190 G HN 0.593 nan 8.290 nan 0.000 0.452 191 Q N 1.128 120.913 119.800 -0.025 0.000 2.274 191 Q HA 0.496 4.836 4.340 0.000 0.000 0.280 191 Q C 0.763 176.770 176.000 0.013 0.000 1.047 191 Q CA 0.939 56.737 55.803 -0.008 0.000 0.907 191 Q CB 0.670 29.399 28.738 -0.014 0.000 1.171 191 Q HN 0.892 nan 8.270 nan 0.000 0.381 192 K N 0.493 120.912 120.400 0.032 0.000 2.672 192 K HA 0.680 5.000 4.320 0.000 0.000 0.295 192 K C -1.502 175.151 176.600 0.089 0.000 1.042 192 K CA -1.165 55.139 56.287 0.029 0.000 0.869 192 K CB 1.335 33.810 32.500 -0.041 0.000 1.541 192 K HN 0.810 nan 8.250 nan 0.000 0.396 193 H N -1.664 117.418 119.070 0.020 0.000 3.094 193 H HA 0.590 5.146 4.556 0.000 0.000 0.335 193 H C -1.557 173.854 175.328 0.137 0.000 1.254 193 H CA -0.932 55.131 56.048 0.024 0.000 1.240 193 H CB 2.037 31.819 29.762 0.033 0.000 1.936 193 H HN 0.653 nan 8.280 nan 0.000 0.536 197 G N 3.423 112.199 108.800 -0.039 0.000 2.556 197 G HA2 -0.058 3.902 3.960 0.000 0.000 0.283 197 G HA3 -0.058 3.902 3.960 0.000 0.000 0.283 197 G C 0.717 175.638 174.900 0.035 0.000 1.177 197 G CA 0.445 45.550 45.100 0.008 0.000 0.978 197 G HN 1.898 nan 8.290 nan 0.000 0.554 198 A N -0.310 122.533 122.820 0.037 0.000 2.251 198 A HA 0.633 4.953 4.320 0.000 0.000 0.209 198 A C 1.301 178.920 177.584 0.059 0.000 1.187 198 A CA 1.674 53.736 52.037 0.042 0.000 0.823 198 A CB -0.111 18.908 19.000 0.031 0.000 0.846 198 A HN 1.369 nan 8.150 nan 0.000 0.486 199 S N -0.589 115.153 115.700 0.071 0.000 2.508 199 S HA 0.355 4.825 4.470 0.000 0.000 0.284 199 S C -0.912 173.809 174.600 0.203 0.000 1.192 199 S CA -0.446 57.813 58.200 0.097 0.000 1.070 199 S CB 0.671 63.904 63.200 0.056 0.000 1.004 199 S HN 0.482 nan 8.310 nan 0.000 0.493 200 W N 4.787 126.090 121.300 0.005 0.000 2.311 200 W HA 0.503 5.163 4.660 -0.000 0.000 0.317 200 W C -1.336 175.211 176.519 0.048 0.000 1.065 200 W CA -1.097 56.270 57.345 0.036 0.000 1.364 200 W CB 0.136 29.601 29.460 0.009 0.000 1.233 200 W HN 0.307 nan 8.180 nan 0.000 0.409 201 V N 8.196 128.133 119.914 0.039 0.000 2.364 201 V HA 0.370 4.490 4.120 0.000 0.000 0.272 201 V C -0.048 175.902 176.094 -0.239 0.000 1.036 201 V CA -0.875 61.379 62.300 -0.077 0.000 0.880 201 V CB 0.721 32.579 31.823 0.058 0.000 0.991 201 V HN 0.252 nan 8.190 nan 0.000 0.460 202 V N 5.351 125.048 119.914 -0.361 0.000 2.628 202 V HA 0.499 4.619 4.120 0.000 0.000 0.306 202 V C -0.220 175.775 176.094 -0.165 0.000 1.045 202 V CA -0.682 61.406 62.300 -0.353 0.000 0.905 202 V CB 2.362 33.786 31.823 -0.664 0.000 0.997 202 V HN 0.569 nan 8.190 nan 0.000 0.436 203 V N 6.432 126.290 119.914 -0.093 0.000 2.293 203 V HA 0.284 4.404 4.120 0.000 0.000 0.275 203 V C -1.231 174.835 176.094 -0.047 0.000 1.021 203 V CA -1.139 61.125 62.300 -0.061 0.000 0.815 203 V CB 1.685 33.481 31.823 -0.045 0.000 1.025 203 V HN 0.805 nan 8.190 nan 0.000 0.448 204 P HA 0.049 nan 4.420 nan 0.000 0.222 204 P C 0.702 178.006 177.300 0.007 0.000 1.147 204 P CA 1.504 64.602 63.100 -0.003 0.000 0.790 204 P CB 0.598 32.310 31.700 0.020 0.000 0.780 205 G N -0.109 108.683 108.800 -0.014 0.000 2.440 205 G HA2 -0.078 3.882 3.960 0.000 0.000 0.684 205 G HA3 -0.078 3.882 3.960 0.000 0.000 0.684 205 G C -2.019 172.869 174.900 -0.019 0.000 1.309 205 G CA -0.545 44.545 45.100 -0.017 0.000 0.931 205 G HN 0.214 nan 8.290 nan 0.000 0.612 206 D N 0.114 120.503 120.400 -0.019 0.000 2.349 206 D HA 0.418 5.058 4.640 0.000 0.000 0.232 206 D C 1.419 177.709 176.300 -0.016 0.000 1.071 206 D CA -0.690 53.297 54.000 -0.021 0.000 0.832 206 D CB 1.679 42.468 40.800 -0.018 0.000 1.086 206 D HN 0.303 nan 8.370 nan 0.000 0.504 207 L N 4.232 125.432 121.223 -0.040 0.000 2.131 207 L HA -0.157 4.183 4.340 0.000 0.000 0.210 207 L C 2.303 179.163 176.870 -0.017 0.000 1.092 207 L CA 1.893 56.706 54.840 -0.045 0.000 0.759 207 L CB -0.641 41.331 42.059 -0.146 0.000 0.903 207 L HN 0.531 nan 8.230 nan 0.000 0.435 208 S N -1.625 114.064 115.700 -0.018 0.000 2.500 208 S HA -0.099 4.371 4.470 0.000 0.000 0.239 208 S C 1.349 175.946 174.600 -0.004 0.000 0.989 208 S CA 1.019 59.212 58.200 -0.011 0.000 0.951 208 S CB -0.422 62.770 63.200 -0.014 0.000 0.759 208 S HN 0.559 nan 8.310 nan 0.000 0.523 209 E N 0.222 120.423 120.200 0.000 0.000 2.548 209 E HA 0.271 4.621 4.350 0.000 0.000 0.206 209 E C 1.253 177.864 176.600 0.019 0.000 1.005 209 E CA 0.385 56.787 56.400 0.004 0.000 0.951 209 E CB 0.307 30.005 29.700 -0.003 0.000 1.035 209 E HN 0.620 nan 8.360 nan 0.000 0.470 210 G N 2.067 110.888 108.800 0.035 0.000 2.184 210 G HA2 -0.314 3.646 3.960 0.000 0.000 0.264 210 G HA3 -0.314 3.646 3.960 0.000 0.000 0.264 210 G C 0.059 175.032 174.900 0.121 0.000 0.975 210 G CA 0.442 45.589 45.100 0.078 0.000 0.642 210 G HN 0.341 nan 8.290 nan 0.000 0.536 211 E N -0.237 120.002 120.200 0.065 0.000 2.301 211 E HA 0.610 4.960 4.350 0.000 0.000 0.275 211 E C -0.068 176.599 176.600 0.112 0.000 1.030 211 E CA -0.402 56.014 56.400 0.027 0.000 0.852 211 E CB 0.760 30.448 29.700 -0.021 0.000 1.060 211 E HN 0.727 nan 8.360 nan 0.000 0.401 212 Y N -1.462 118.870 120.300 0.054 0.000 2.670 212 Y HA 0.683 5.233 4.550 0.000 0.000 0.334 212 Y C -1.063 174.903 175.900 0.111 0.000 1.185 212 Y CA -1.110 57.048 58.100 0.096 0.000 1.053 212 Y CB 1.230 39.842 38.460 0.252 0.000 1.298 212 Y HN 0.311 nan 8.280 nan 0.000 0.459 213 S N 1.230 117.106 115.700 0.294 0.000 2.599 213 S HA 0.681 5.151 4.470 0.000 0.000 0.287 213 S C -2.027 172.766 174.600 0.322 0.000 1.105 213 S CA -0.718 57.587 58.200 0.176 0.000 0.899 213 S CB 2.004 65.257 63.200 0.089 0.000 1.100 213 S HN 0.806 nan 8.310 nan 0.000 0.482 214 L N 2.909 124.281 121.223 0.248 0.000 2.345 214 L HA 0.558 4.898 4.340 0.000 0.000 0.274 214 L C -1.358 175.649 176.870 0.230 0.000 0.999 214 L CA -0.368 54.622 54.840 0.250 0.000 0.849 214 L CB 0.334 42.534 42.059 0.235 0.000 1.220 214 L HN 0.590 nan 8.230 nan 0.000 0.422 215 L N 3.213 124.568 121.223 0.220 0.000 2.375 215 L HA 0.434 4.774 4.340 0.000 0.000 0.271 215 L C -0.159 176.868 176.870 0.261 0.000 1.107 215 L CA -0.489 54.505 54.840 0.257 0.000 0.806 215 L CB 0.979 43.148 42.059 0.182 0.000 1.146 215 L HN 0.549 nan 8.230 nan 0.000 0.447 216 D N 2.682 123.226 120.400 0.241 0.000 2.479 216 D HA 0.113 4.753 4.640 0.000 0.000 0.247 216 D C 0.687 176.943 176.300 -0.072 0.000 1.119 216 D CA -0.535 53.460 54.000 -0.008 0.000 0.922 216 D CB 1.250 42.074 40.800 0.040 0.000 1.014 216 D HN 0.356 nan 8.370 nan 0.000 0.510 217 L N 3.759 124.958 121.223 -0.041 0.000 2.189 217 L HA -0.110 4.230 4.340 0.000 0.000 0.214 217 L C 2.259 179.045 176.870 -0.140 0.000 1.097 217 L CA 1.555 56.394 54.840 -0.002 0.000 0.764 217 L CB -0.383 41.656 42.059 -0.033 0.000 0.900 217 L HN 0.381 nan 8.230 nan 0.000 0.436 218 R N -1.151 119.239 120.500 -0.182 0.000 2.062 218 R HA 0.012 4.352 4.340 0.000 0.000 0.226 218 R C 1.885 178.067 176.300 -0.197 0.000 1.125 218 R CA 1.107 57.116 56.100 -0.152 0.000 0.966 218 R CB -0.203 30.019 30.300 -0.130 0.000 0.861 218 R HN 0.324 nan 8.270 nan 0.000 0.433 219 A N 0.501 123.186 122.820 -0.225 0.000 2.275 219 A HA 0.168 4.488 4.320 0.000 0.000 0.212 219 A C 0.089 177.421 177.584 -0.420 0.000 1.201 219 A CA -0.087 51.812 52.037 -0.230 0.000 0.843 219 A CB -0.054 18.868 19.000 -0.129 0.000 0.873 219 A HN 0.434 nan 8.150 nan 0.000 0.492 220 R N -0.729 119.331 120.500 -0.732 0.000 3.264 220 R HA -0.171 4.169 4.340 0.000 0.000 0.251 220 R C -0.818 174.783 176.300 -1.165 0.000 0.971 220 R CA 1.239 56.322 56.100 -1.694 0.000 0.658 220 R CB -1.880 27.539 30.300 -1.469 0.000 1.095 220 R HN 0.599 nan 8.270 nan 0.000 0.443 221 K N 0.169 120.267 120.400 -0.503 0.000 2.439 221 K HA 0.753 5.073 4.320 0.000 0.000 0.260 221 K C -0.793 175.904 176.600 0.163 0.000 1.032 221 K CA -1.112 55.121 56.287 -0.091 0.000 0.882 221 K CB 1.602 34.084 32.500 -0.030 0.000 1.420 221 K HN 0.085 nan 8.250 nan 0.000 0.455 222 L N -2.318 119.000 121.223 0.158 0.000 2.506 222 L HA 0.535 4.875 4.340 0.000 0.000 0.257 222 L C -1.264 175.694 176.870 0.146 0.000 0.964 222 L CA -0.650 54.299 54.840 0.181 0.000 0.836 222 L CB 1.986 44.141 42.059 0.160 0.000 1.384 222 L HN 0.487 nan 8.230 nan 0.000 0.410 223 E N 1.156 121.436 120.200 0.132 0.000 2.197 223 E HA 0.534 4.884 4.350 0.000 0.000 0.281 223 E C -0.794 175.830 176.600 0.039 0.000 0.995 223 E CA -0.742 55.711 56.400 0.089 0.000 0.808 223 E CB 1.736 31.493 29.700 0.095 0.000 1.093 223 E HN 0.714 nan 8.360 nan 0.000 0.394 224 T N 1.445 115.987 114.554 -0.020 0.000 2.907 224 T HA 0.628 4.979 4.350 0.000 0.000 0.284 224 T C -0.059 174.480 174.700 -0.268 0.000 1.004 224 T CA -0.518 61.501 62.100 -0.136 0.000 1.063 224 T CB 1.393 70.211 68.868 -0.083 0.000 0.992 224 T HN 0.624 nan 8.240 nan 0.000 0.483 225 G N 1.826 110.244 108.800 -0.636 0.000 2.682 225 G HA2 0.584 4.544 3.960 0.000 0.000 0.290 225 G HA3 0.584 4.544 3.960 0.000 0.000 0.290 225 G C -1.757 172.706 174.900 -0.728 0.000 1.425 225 G CA -0.512 44.153 45.100 -0.724 0.000 0.807 225 G HN 0.618 nan 8.290 nan 0.000 0.482 226 N N -0.712 117.900 118.700 -0.147 0.000 2.264 226 N HA 0.292 5.032 4.740 0.000 0.000 0.288 226 N C 0.866 176.541 175.510 0.275 0.000 1.094 226 N CA -0.198 52.906 53.050 0.089 0.000 0.817 226 N CB 2.457 40.955 38.487 0.018 0.000 1.604 226 N HN 0.651 nan 8.380 nan 0.000 0.473 227 V N 0.327 120.411 119.914 0.283 0.000 3.406 227 V HA 0.350 4.470 4.120 0.000 0.000 0.263 227 V C 1.093 177.249 176.094 0.104 0.000 1.172 227 V CA 0.437 62.852 62.300 0.191 0.000 1.140 227 V CB -0.407 31.511 31.823 0.158 0.000 0.784 227 V HN 0.418 nan 8.190 nan 0.000 0.467 228 R N 0.000 120.552 120.500 0.086 0.000 2.786 228 R HA 0.000 4.340 4.340 0.000 0.000 0.208 228 R CA 0.000 56.130 56.100 0.050 0.000 0.921 228 R CB 0.000 30.322 30.300 0.037 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535