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 1d2h_1_C DATA FIRST_RESID 41 DATA SEQUENCE TAEYKAWLLG LLRQHGCHRV LDVACGTGVD SIMLVEEGFS VTSVDASDKM DATA SEQUENCE LKYALKERWN RRKEPAFDKW VIEEANWLTL DKDVPAGDGF DAVICLGNSF DATA SEQUENCE AHLPDSKGDQ SEHRLALKNI ASMVRPGGLL VIDHKNYDYI LSTGCAPPGK DATA SEQUENCE NIYYKSDLTK DITTSVLTVN NKAHMVTLDY TVQVPGAGRD GAPGFSKFRL DATA SEQUENCE SYYPHCLASF TELVQEAFGG RCQHSVLGDF KPYRPGQAYV PCYFIHVLKK DATA SEQUENCE TG 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 41 T HA 0.000 nan 4.350 nan 0.000 0.228 41 T C 0.000 174.609 174.700 -0.152 0.000 1.109 41 T CA 0.000 62.172 62.100 0.121 0.000 1.349 41 T CB 0.000 68.992 68.868 0.207 0.000 0.612 42 A N 2.084 124.826 122.820 -0.130 0.000 2.076 42 A HA -0.079 4.247 4.320 0.010 0.000 0.220 42 A C 1.946 179.428 177.584 -0.170 0.000 1.160 42 A CA 1.958 53.895 52.037 -0.167 0.000 0.653 42 A CB -0.308 18.633 19.000 -0.099 0.000 0.801 42 A HN 0.883 nan 8.150 nan 0.000 0.455 43 E N -1.149 118.965 120.200 -0.142 0.000 2.230 43 E HA -0.174 4.183 4.350 0.010 0.000 0.192 43 E C 1.713 178.183 176.600 -0.218 0.000 0.987 43 E CA 1.113 57.435 56.400 -0.130 0.000 0.841 43 E CB -0.424 29.220 29.700 -0.094 0.000 0.783 43 E HN 0.793 nan 8.360 nan 0.000 0.481 44 Y N 1.753 121.785 120.300 -0.446 0.000 2.517 44 Y HA 0.215 4.771 4.550 0.010 0.000 0.281 44 Y C 1.866 177.559 175.900 -0.345 0.000 1.125 44 Y CA 0.870 58.401 58.100 -0.949 0.000 1.283 44 Y CB -0.009 37.575 38.460 -1.461 0.000 1.042 44 Y HN -0.009 nan 8.280 nan 0.000 0.547 45 K N 0.806 120.757 120.400 -0.748 0.000 2.137 45 K HA 0.154 4.480 4.320 0.010 0.000 0.202 45 K C 2.146 178.610 176.600 -0.228 0.000 1.052 45 K CA 1.036 56.968 56.287 -0.592 0.000 0.961 45 K CB -0.383 31.794 32.500 -0.538 0.000 0.741 45 K HN 0.195 nan 8.250 nan 0.000 0.452 46 A N 0.695 123.420 122.820 -0.159 0.000 1.930 46 A HA -0.129 4.197 4.320 0.010 0.000 0.217 46 A C 1.978 179.571 177.584 0.015 0.000 1.175 46 A CA 1.258 53.258 52.037 -0.062 0.000 0.627 46 A CB -0.974 17.998 19.000 -0.046 0.000 0.815 46 A HN 0.765 nan 8.150 nan 0.000 0.443 47 W N 0.373 121.581 121.300 -0.153 0.000 2.441 47 W HA -0.029 4.637 4.660 0.009 0.000 0.302 47 W C 1.608 178.127 176.519 -0.001 0.000 1.191 47 W CA 1.253 58.559 57.345 -0.064 0.000 1.327 47 W CB -0.317 29.095 29.460 -0.079 0.000 1.128 47 W HN 0.261 nan 8.180 nan 0.000 0.522 48 L N 1.234 122.511 121.223 0.091 0.000 1.990 48 L HA -0.215 4.132 4.340 0.010 0.000 0.213 48 L C 2.170 178.821 176.870 -0.363 0.000 1.072 48 L CA 2.099 56.741 54.840 -0.330 0.000 0.755 48 L CB -1.443 40.750 42.059 0.224 0.000 0.889 48 L HN 0.108 nan 8.230 nan 0.000 0.432 49 L N 0.352 121.455 121.223 -0.199 0.000 2.083 49 L HA -0.050 4.296 4.340 0.010 0.000 0.209 49 L C 2.592 179.420 176.870 -0.071 0.000 1.083 49 L CA 1.882 56.645 54.840 -0.129 0.000 0.752 49 L CB -2.015 40.014 42.059 -0.051 0.000 0.899 49 L HN 0.455 nan 8.230 nan 0.000 0.433 50 G N -1.055 107.665 108.800 -0.133 0.000 2.421 50 G HA2 -0.254 3.712 3.960 0.010 0.000 0.216 50 G HA3 -0.254 3.712 3.960 0.010 0.000 0.216 50 G C 1.785 176.597 174.900 -0.147 0.000 1.171 50 G CA 0.848 45.883 45.100 -0.109 0.000 0.775 50 G HN 0.344 nan 8.290 nan 0.000 0.543 51 L N -0.410 120.604 121.223 -0.348 0.000 1.976 51 L HA -0.026 4.320 4.340 0.010 0.000 0.209 51 L C 2.735 179.595 176.870 -0.016 0.000 1.071 51 L CA 0.887 55.575 54.840 -0.252 0.000 0.746 51 L CB -0.285 41.391 42.059 -0.638 0.000 0.890 51 L HN 0.096 nan 8.230 nan 0.000 0.432 52 L N -0.033 121.129 121.223 -0.102 0.000 1.944 52 L HA -0.301 4.046 4.340 0.010 0.000 0.218 52 L C 2.742 179.725 176.870 0.188 0.000 1.075 52 L CA 1.903 56.775 54.840 0.053 0.000 0.767 52 L CB -1.265 40.791 42.059 -0.005 0.000 0.890 52 L HN 0.270 nan 8.230 nan 0.000 0.434 53 R N -0.840 119.794 120.500 0.222 0.000 2.117 53 R HA -0.262 4.084 4.340 0.010 0.000 0.243 53 R C 2.244 178.583 176.300 0.065 0.000 1.143 53 R CA 1.805 58.003 56.100 0.163 0.000 0.968 53 R CB -0.233 30.147 30.300 0.134 0.000 0.863 53 R HN 0.569 nan 8.270 nan 0.000 0.444 54 Q N -0.405 119.415 119.800 0.034 0.000 2.096 54 Q HA -0.213 4.134 4.340 0.010 0.000 0.204 54 Q C 1.065 176.990 176.000 -0.124 0.000 0.982 54 Q CA 1.980 57.749 55.803 -0.056 0.000 0.850 54 Q CB -0.069 28.617 28.738 -0.087 0.000 0.901 54 Q HN 0.500 nan 8.270 nan 0.000 0.422 55 H N -1.019 118.048 119.070 -0.006 0.000 2.539 55 H HA 0.281 4.843 4.556 0.011 0.000 0.267 55 H C 0.563 175.905 175.328 0.023 0.000 0.982 55 H CA 0.785 56.837 56.048 0.006 0.000 1.146 55 H CB 0.700 30.464 29.762 0.003 0.000 1.382 55 H HN 0.525 nan 8.280 nan 0.000 0.577 56 G N 0.309 109.176 108.800 0.111 0.000 2.248 56 G HA2 -0.272 3.695 3.960 0.010 0.000 0.263 56 G HA3 -0.272 3.695 3.960 0.010 0.000 0.263 56 G C -0.288 174.690 174.900 0.131 0.000 1.082 56 G CA 0.029 45.178 45.100 0.080 0.000 0.863 56 G HN 0.402 nan 8.290 nan 0.000 0.495 57 C N 0.100 119.519 119.300 0.197 0.000 2.285 57 C HA 0.602 5.068 4.460 0.010 0.000 0.335 57 C C 1.534 176.737 174.990 0.357 0.000 1.267 57 C CA -0.285 58.880 59.018 0.244 0.000 1.762 57 C CB 0.515 28.387 27.740 0.220 0.000 2.365 57 C HN 0.636 nan 8.230 nan 0.000 0.527 58 H N 2.209 121.382 119.070 0.171 0.000 2.393 58 H HA 0.219 4.782 4.556 0.011 0.000 0.301 58 H C 0.584 176.065 175.328 0.256 0.000 1.019 58 H CA -0.018 56.120 56.048 0.150 0.000 1.311 58 H CB 0.328 30.108 29.762 0.031 0.000 1.475 58 H HN 0.562 nan 8.280 nan 0.000 0.572 59 R N 1.962 122.570 120.500 0.179 0.000 2.347 59 R HA 0.241 4.588 4.340 0.010 0.000 0.304 59 R C -0.704 175.766 176.300 0.283 0.000 1.072 59 R CA -0.123 56.086 56.100 0.182 0.000 0.980 59 R CB 1.711 32.124 30.300 0.188 0.000 0.986 59 R HN 0.097 nan 8.270 nan 0.000 0.448 60 V N 3.489 123.550 119.914 0.245 0.000 2.733 60 V HA 0.499 4.625 4.120 0.010 0.000 0.306 60 V C -1.460 174.635 176.094 0.002 0.000 1.084 60 V CA -1.143 61.237 62.300 0.134 0.000 0.905 60 V CB 1.917 33.767 31.823 0.046 0.000 1.010 60 V HN 0.642 nan 8.190 nan 0.000 0.424 61 L N 4.695 125.798 121.223 -0.200 0.000 2.294 61 L HA 0.704 5.050 4.340 0.010 0.000 0.283 61 L C -0.524 176.253 176.870 -0.155 0.000 1.015 61 L CA 0.181 54.786 54.840 -0.391 0.000 0.831 61 L CB 1.325 42.798 42.059 -0.976 0.000 1.217 61 L HN 0.895 nan 8.230 nan 0.000 0.420 62 D N 4.037 124.405 120.400 -0.053 0.000 2.365 62 D HA 0.107 4.754 4.640 0.010 0.000 0.237 62 D C 0.688 177.021 176.300 0.055 0.000 1.190 62 D CA -0.259 53.758 54.000 0.028 0.000 0.867 62 D CB 1.368 42.213 40.800 0.075 0.000 1.050 62 D HN 0.444 nan 8.370 nan 0.000 0.491 63 V N 2.066 122.047 119.914 0.113 0.000 3.337 63 V HA 0.598 4.724 4.120 0.010 0.000 0.343 63 V C 0.730 177.067 176.094 0.405 0.000 1.302 63 V CA 0.254 62.703 62.300 0.249 0.000 1.268 63 V CB -0.600 31.416 31.823 0.321 0.000 1.185 63 V HN 0.570 nan 8.190 nan 0.000 0.447 64 A N -1.406 121.556 122.820 0.236 0.000 3.066 64 A HA 0.267 4.593 4.320 0.010 0.000 0.194 64 A C 1.027 178.677 177.584 0.111 0.000 0.972 64 A CA 0.392 52.556 52.037 0.211 0.000 1.183 64 A CB -0.516 18.675 19.000 0.320 0.000 1.269 64 A HN 0.460 nan 8.150 nan 0.000 0.567 65 C N 0.087 119.439 119.300 0.087 0.000 2.326 65 C HA 0.117 4.583 4.460 0.010 0.000 0.269 65 C C 2.360 177.401 174.990 0.086 0.000 1.140 65 C CA 2.806 61.882 59.018 0.097 0.000 1.798 65 C CB -1.173 26.607 27.740 0.067 0.000 2.053 65 C HN 2.425 nan 8.230 nan 0.000 0.438 66 G N -1.117 107.704 108.800 0.034 0.000 2.552 66 G HA2 -0.351 3.615 3.960 0.010 0.000 0.265 66 G HA3 -0.351 3.615 3.960 0.010 0.000 0.265 66 G C 0.875 175.805 174.900 0.050 0.000 1.234 66 G CA 1.498 46.604 45.100 0.009 0.000 0.944 66 G HN 1.410 nan 8.290 nan 0.000 0.568 67 T N -1.025 113.560 114.554 0.051 0.000 2.946 67 T HA 0.304 4.661 4.350 0.010 0.000 0.271 67 T C 2.590 177.406 174.700 0.194 0.000 1.104 67 T CA 1.957 64.127 62.100 0.116 0.000 1.114 67 T CB -0.328 68.597 68.868 0.095 0.000 0.867 67 T HN 2.796 nan 8.240 nan 0.000 0.513 68 G N 0.166 109.081 108.800 0.192 0.000 2.144 68 G HA2 -0.291 3.675 3.960 0.010 0.000 0.218 68 G HA3 -0.291 3.675 3.960 0.010 0.000 0.218 68 G C 0.873 175.903 174.900 0.216 0.000 0.988 68 G CA 0.467 45.737 45.100 0.283 0.000 0.659 68 G HN 0.981 nan 8.290 nan 0.000 0.522 69 V N 0.117 120.146 119.914 0.191 0.000 2.219 69 V HA -0.212 3.915 4.120 0.010 0.000 0.248 69 V C 2.173 178.289 176.094 0.038 0.000 1.053 69 V CA 3.107 65.498 62.300 0.153 0.000 1.009 69 V CB -0.425 31.619 31.823 0.369 0.000 0.636 69 V HN 0.363 nan 8.190 nan 0.000 0.445 70 D N -0.511 119.936 120.400 0.079 0.000 2.149 70 D HA -0.142 4.505 4.640 0.010 0.000 0.198 70 D C 2.360 178.635 176.300 -0.042 0.000 0.990 70 D CA 1.810 55.821 54.000 0.017 0.000 0.839 70 D CB -0.088 40.756 40.800 0.072 0.000 0.948 70 D HN 0.589 nan 8.370 nan 0.000 0.460 71 S N 0.091 115.795 115.700 0.007 0.000 2.335 71 S HA -0.083 4.393 4.470 0.010 0.000 0.216 71 S C 2.205 176.594 174.600 -0.352 0.000 1.032 71 S CA 0.325 58.507 58.200 -0.031 0.000 1.000 71 S CB -0.310 63.051 63.200 0.269 0.000 0.928 71 S HN 0.172 nan 8.310 nan 0.000 0.434 72 I N 1.632 121.923 120.570 -0.463 0.000 2.141 72 I HA -0.382 3.794 4.170 0.010 0.000 0.243 72 I C 2.505 178.275 176.117 -0.579 0.000 1.035 72 I CA 2.312 63.096 61.300 -0.859 0.000 1.302 72 I CB -0.419 37.361 38.000 -0.367 0.000 1.006 72 I HN 0.532 nan 8.210 nan 0.000 0.413 73 M N 0.803 120.216 119.600 -0.313 0.000 2.443 73 M HA -0.302 4.184 4.480 0.010 0.000 0.267 73 M C 2.305 178.465 176.300 -0.233 0.000 1.069 73 M CA 2.161 57.327 55.300 -0.223 0.000 1.085 73 M CB -0.459 32.026 32.600 -0.193 0.000 1.243 73 M HN 0.147 nan 8.290 nan 0.000 0.464 74 L N 0.070 121.135 121.223 -0.263 0.000 2.113 74 L HA -0.319 4.027 4.340 0.010 0.000 0.221 74 L C 2.538 179.340 176.870 -0.115 0.000 1.084 74 L CA 2.000 56.671 54.840 -0.282 0.000 0.787 74 L CB -1.307 40.547 42.059 -0.342 0.000 0.893 74 L HN 0.430 nan 8.230 nan 0.000 0.440 75 V N 0.172 119.904 119.914 -0.305 0.000 2.219 75 V HA -0.335 3.792 4.120 0.010 0.000 0.248 75 V C 2.399 178.447 176.094 -0.076 0.000 1.053 75 V CA 2.309 64.411 62.300 -0.330 0.000 1.009 75 V CB -0.439 30.820 31.823 -0.941 0.000 0.636 75 V HN 0.530 nan 8.190 nan 0.000 0.445 76 E N -0.457 119.712 120.200 -0.051 0.000 2.233 76 E HA -0.239 4.117 4.350 0.010 0.000 0.199 76 E C 1.589 178.242 176.600 0.089 0.000 1.004 76 E CA 1.060 57.514 56.400 0.091 0.000 0.819 76 E CB -0.164 29.580 29.700 0.074 0.000 0.738 76 E HN 0.517 nan 8.360 nan 0.000 0.478 77 E N 0.049 120.324 120.200 0.126 0.000 2.365 77 E HA 0.047 4.403 4.350 0.010 0.000 0.188 77 E C 0.595 177.320 176.600 0.209 0.000 1.102 77 E CA 0.283 56.817 56.400 0.222 0.000 0.927 77 E CB -0.092 29.841 29.700 0.388 0.000 1.073 77 E HN 0.366 nan 8.360 nan 0.000 0.467 78 G N 1.257 110.136 108.800 0.132 0.000 2.338 78 G HA2 -0.302 3.665 3.960 0.010 0.000 0.296 78 G HA3 -0.302 3.665 3.960 0.010 0.000 0.296 78 G C -0.230 174.697 174.900 0.046 0.000 1.040 78 G CA 0.147 45.290 45.100 0.071 0.000 1.004 78 G HN 0.213 nan 8.290 nan 0.000 0.509 79 F N -0.076 119.889 119.950 0.025 0.000 2.480 79 F HA 0.630 5.163 4.527 0.010 0.000 0.329 79 F C 0.789 176.462 175.800 -0.212 0.000 1.091 79 F CA -0.593 57.371 58.000 -0.059 0.000 0.972 79 F CB 2.263 41.230 39.000 -0.054 0.000 1.150 79 F HN 0.078 nan 8.300 nan 0.000 0.467 80 S N 3.453 118.933 115.700 -0.367 0.000 2.405 80 S HA 0.488 4.964 4.470 0.010 0.000 0.291 80 S C -0.915 173.687 174.600 0.003 0.000 1.137 80 S CA -0.526 57.543 58.200 -0.218 0.000 1.061 80 S CB 0.014 62.983 63.200 -0.384 0.000 1.001 80 S HN 0.585 nan 8.310 nan 0.000 0.507 81 V N 4.717 124.688 119.914 0.094 0.000 2.588 81 V HA 0.860 4.987 4.120 0.010 0.000 0.304 81 V C -0.220 176.027 176.094 0.255 0.000 1.042 81 V CA -0.302 62.091 62.300 0.155 0.000 0.877 81 V CB 1.790 33.667 31.823 0.089 0.000 0.996 81 V HN 0.853 nan 8.190 nan 0.000 0.425 82 T N 3.552 118.219 114.554 0.188 0.000 2.794 82 T HA 0.721 5.077 4.350 0.010 0.000 0.280 82 T C -0.221 174.515 174.700 0.061 0.000 0.987 82 T CA -0.260 61.923 62.100 0.138 0.000 0.993 82 T CB 1.148 70.118 68.868 0.170 0.000 0.939 82 T HN 1.049 nan 8.240 nan 0.000 0.449 83 S N 3.074 118.797 115.700 0.038 0.000 2.473 83 S HA 0.738 5.214 4.470 0.010 0.000 0.307 83 S C -0.224 174.347 174.600 -0.047 0.000 1.094 83 S CA -0.817 57.400 58.200 0.029 0.000 1.070 83 S CB 1.381 64.657 63.200 0.126 0.000 1.019 83 S HN 1.245 nan 8.310 nan 0.000 0.480 84 V N -0.511 119.389 119.914 -0.024 0.000 2.841 84 V HA 0.828 4.955 4.120 0.010 0.000 0.310 84 V C -1.332 174.742 176.094 -0.034 0.000 1.090 84 V CA -0.609 61.668 62.300 -0.039 0.000 0.930 84 V CB 2.112 33.917 31.823 -0.029 0.000 1.014 84 V HN 0.866 nan 8.190 nan 0.000 0.425 85 D N 2.250 122.604 120.400 -0.077 0.000 2.753 85 D HA 0.635 5.281 4.640 0.010 0.000 0.224 85 D C 0.468 176.669 176.300 -0.165 0.000 1.213 85 D CA 0.079 54.008 54.000 -0.117 0.000 0.833 85 D CB 2.849 43.601 40.800 -0.081 0.000 1.607 85 D HN 0.833 nan 8.370 nan 0.000 0.463 86 A N 1.777 124.445 122.820 -0.253 0.000 2.119 86 A HA 0.068 4.394 4.320 0.010 0.000 0.216 86 A C 0.990 178.472 177.584 -0.171 0.000 1.152 86 A CA 0.540 52.432 52.037 -0.242 0.000 0.708 86 A CB 0.130 18.916 19.000 -0.357 0.000 0.805 86 A HN 0.242 nan 8.150 nan 0.000 0.460 87 S N 0.131 115.739 115.700 -0.153 0.000 2.420 87 S HA 0.327 4.804 4.470 0.010 0.000 0.313 87 S C 0.217 174.776 174.600 -0.068 0.000 1.079 87 S CA -0.767 57.368 58.200 -0.109 0.000 1.104 87 S CB 0.333 63.463 63.200 -0.117 0.000 0.969 87 S HN 0.329 nan 8.310 nan 0.000 0.471 88 D N 4.175 124.544 120.400 -0.052 0.000 2.212 88 D HA -0.184 4.462 4.640 0.010 0.000 0.197 88 D C 1.818 178.127 176.300 0.015 0.000 1.004 88 D CA 1.438 55.422 54.000 -0.027 0.000 0.864 88 D CB -0.264 40.521 40.800 -0.024 0.000 1.027 88 D HN 0.729 nan 8.370 nan 0.000 0.455 89 K N -0.207 120.211 120.400 0.031 0.000 2.108 89 K HA -0.273 4.053 4.320 0.010 0.000 0.219 89 K C 2.163 178.855 176.600 0.152 0.000 1.054 89 K CA 2.080 58.427 56.287 0.099 0.000 0.945 89 K CB -0.163 32.353 32.500 0.027 0.000 0.728 89 K HN 0.148 nan 8.250 nan 0.000 0.462 90 M N -0.410 119.197 119.600 0.011 0.000 2.134 90 M HA -0.139 4.347 4.480 0.010 0.000 0.262 90 M C 2.315 178.665 176.300 0.083 0.000 1.076 90 M CA 0.815 56.101 55.300 -0.024 0.000 1.143 90 M CB -0.565 31.978 32.600 -0.094 0.000 1.346 90 M HN 0.175 nan 8.290 nan 0.000 0.421 91 L N 1.614 122.854 121.223 0.028 0.000 2.021 91 L HA -0.259 4.088 4.340 0.010 0.000 0.215 91 L C 2.609 179.500 176.870 0.034 0.000 1.074 91 L CA 2.074 56.919 54.840 0.007 0.000 0.760 91 L CB -0.990 41.044 42.059 -0.043 0.000 0.889 91 L HN 0.364 nan 8.230 nan 0.000 0.433 92 K N -1.745 118.693 120.400 0.062 0.000 2.152 92 K HA -0.260 4.067 4.320 0.010 0.000 0.206 92 K C 2.125 178.741 176.600 0.028 0.000 1.048 92 K CA 1.969 58.267 56.287 0.019 0.000 0.933 92 K CB -0.717 31.779 32.500 -0.007 0.000 0.721 92 K HN 0.377 nan 8.250 nan 0.000 0.447 93 Y N 0.651 120.945 120.300 -0.009 0.000 2.421 93 Y HA -0.112 4.444 4.550 0.009 0.000 0.292 93 Y C 2.505 178.444 175.900 0.065 0.000 1.136 93 Y CA 0.762 58.877 58.100 0.024 0.000 1.255 93 Y CB 0.037 38.508 38.460 0.018 0.000 0.991 93 Y HN 0.314 nan 8.280 nan 0.000 0.552 94 A N -0.613 122.320 122.820 0.187 0.000 1.887 94 A HA -0.046 4.281 4.320 0.010 0.000 0.212 94 A C 1.865 179.491 177.584 0.070 0.000 1.198 94 A CA 0.618 52.768 52.037 0.187 0.000 0.628 94 A CB -0.785 18.299 19.000 0.139 0.000 0.847 94 A HN 0.267 nan 8.150 nan 0.000 0.449 95 L N 0.481 121.668 121.223 -0.060 0.000 2.197 95 L HA -0.221 4.126 4.340 0.010 0.000 0.215 95 L C 2.242 179.134 176.870 0.036 0.000 1.095 95 L CA 1.867 56.645 54.840 -0.103 0.000 0.764 95 L CB -0.820 41.175 42.059 -0.108 0.000 0.897 95 L HN 0.413 nan 8.230 nan 0.000 0.436 96 K N -0.831 119.610 120.400 0.068 0.000 2.002 96 K HA -0.197 4.130 4.320 0.010 0.000 0.209 96 K C 1.957 178.701 176.600 0.239 0.000 1.048 96 K CA 1.294 57.651 56.287 0.117 0.000 0.930 96 K CB 0.026 32.550 32.500 0.040 0.000 0.714 96 K HN 0.097 nan 8.250 nan 0.000 0.438 97 E N 0.418 120.795 120.200 0.296 0.000 2.209 97 E HA -0.180 4.176 4.350 0.010 0.000 0.196 97 E C 1.810 178.749 176.600 0.565 0.000 0.993 97 E CA 1.060 57.703 56.400 0.405 0.000 0.819 97 E CB -0.043 29.944 29.700 0.479 0.000 0.745 97 E HN 0.170 nan 8.360 nan 0.000 0.477 98 R N -0.764 120.086 120.500 0.582 0.000 2.062 98 R HA -0.123 4.223 4.340 0.010 0.000 0.231 98 R C 2.294 178.878 176.300 0.474 0.000 1.136 98 R CA 1.573 58.055 56.100 0.637 0.000 0.948 98 R CB -0.510 29.986 30.300 0.327 0.000 0.845 98 R HN 0.370 nan 8.270 nan 0.000 0.430 99 W N 1.584 122.979 121.300 0.159 0.000 2.333 99 W HA -0.267 4.399 4.660 0.011 0.000 0.316 99 W C 1.612 178.180 176.519 0.082 0.000 1.215 99 W CA 1.341 58.741 57.345 0.093 0.000 1.278 99 W CB -0.419 29.067 29.460 0.044 0.000 1.154 99 W HN 0.223 nan 8.180 nan 0.000 0.486 100 N N 0.420 119.232 118.700 0.186 0.000 2.011 100 N HA -0.222 4.524 4.740 0.010 0.000 0.199 100 N C 1.521 176.981 175.510 -0.083 0.000 1.047 100 N CA 2.050 55.117 53.050 0.028 0.000 0.863 100 N CB -0.800 37.744 38.487 0.095 0.000 1.056 100 N HN 0.271 nan 8.380 nan 0.000 0.427 101 R N 1.517 121.984 120.500 -0.054 0.000 2.325 101 R HA 0.068 4.414 4.340 0.010 0.000 0.214 101 R C 1.724 177.869 176.300 -0.260 0.000 0.961 101 R CA -0.099 55.809 56.100 -0.321 0.000 1.086 101 R CB -0.095 29.686 30.300 -0.866 0.000 1.037 101 R HN 0.336 nan 8.270 nan 0.000 0.493 102 R N 1.722 122.161 120.500 -0.101 0.000 2.303 102 R HA -0.089 4.257 4.340 0.010 0.000 0.225 102 R C 0.874 177.085 176.300 -0.147 0.000 1.114 102 R CA 1.144 57.201 56.100 -0.071 0.000 1.007 102 R CB 0.067 30.223 30.300 -0.240 0.000 0.861 102 R HN -0.049 nan 8.270 nan 0.000 0.471 103 K N 1.378 121.654 120.400 -0.205 0.000 2.525 103 K HA 0.018 4.344 4.320 0.010 0.000 0.192 103 K C -0.390 176.127 176.600 -0.138 0.000 1.029 103 K CA 0.494 56.676 56.287 -0.174 0.000 1.029 103 K CB 0.242 32.634 32.500 -0.179 0.000 0.814 103 K HN 0.517 nan 8.250 nan 0.000 0.503 104 E N 0.604 120.712 120.200 -0.153 0.000 2.155 104 E HA 0.154 4.510 4.350 0.010 0.000 0.264 104 E C -2.249 174.357 176.600 0.010 0.000 0.886 104 E CA -2.166 54.162 56.400 -0.120 0.000 0.752 104 E CB 1.379 30.917 29.700 -0.271 0.000 1.133 104 E HN -0.239 nan 8.360 nan 0.000 0.414 105 P HA -0.371 nan 4.420 nan 0.000 0.220 105 P C 1.280 178.676 177.300 0.160 0.000 1.155 105 P CA 2.319 65.467 63.100 0.081 0.000 0.880 105 P CB 0.156 31.890 31.700 0.056 0.000 0.790 106 A N -0.895 122.044 122.820 0.199 0.000 1.859 106 A HA -0.257 4.069 4.320 0.010 0.000 0.218 106 A C 1.973 179.808 177.584 0.418 0.000 1.209 106 A CA 2.285 54.500 52.037 0.296 0.000 0.639 106 A CB -1.890 17.334 19.000 0.372 0.000 0.835 106 A HN 0.105 nan 8.150 nan 0.000 0.450 107 F N 0.403 120.423 119.950 0.117 0.000 2.333 107 F HA -0.091 4.443 4.527 0.012 0.000 0.300 107 F C 2.075 178.022 175.800 0.246 0.000 1.083 107 F CA 0.754 58.904 58.000 0.251 0.000 1.395 107 F CB -0.776 38.371 39.000 0.245 0.000 1.056 107 F HN 0.372 nan 8.300 nan 0.000 0.529 108 D N 0.377 120.982 120.400 0.343 0.000 2.351 108 D HA -0.138 4.508 4.640 0.010 0.000 0.216 108 D C 1.441 177.862 176.300 0.202 0.000 0.968 108 D CA 0.881 55.014 54.000 0.223 0.000 0.899 108 D CB 0.284 41.168 40.800 0.140 0.000 0.907 108 D HN 0.176 nan 8.370 nan 0.000 0.514 109 K N -0.764 119.774 120.400 0.229 0.000 2.425 109 K HA 0.025 4.352 4.320 0.010 0.000 0.201 109 K C 0.460 177.201 176.600 0.235 0.000 1.128 109 K CA -0.553 55.847 56.287 0.188 0.000 1.000 109 K CB -0.519 32.074 32.500 0.155 0.000 0.961 109 K HN 0.073 nan 8.250 nan 0.000 0.555 110 W N 2.839 124.160 121.300 0.034 0.000 2.293 110 W HA 0.105 4.772 4.660 0.012 0.000 0.342 110 W C -0.131 176.392 176.519 0.006 0.000 1.274 110 W CA -0.270 57.055 57.345 -0.032 0.000 1.290 110 W CB 0.286 29.650 29.460 -0.161 0.000 1.176 110 W HN -0.266 nan 8.180 nan 0.000 0.570 111 V N 7.070 126.962 119.914 -0.037 0.000 3.019 111 V HA 0.589 4.716 4.120 0.010 0.000 0.317 111 V C 0.057 175.880 176.094 -0.451 0.000 1.094 111 V CA -1.164 61.013 62.300 -0.204 0.000 1.000 111 V CB 2.012 33.827 31.823 -0.013 0.000 1.060 111 V HN 0.324 nan 8.190 nan 0.000 0.443 112 I N 1.550 121.926 120.570 -0.323 0.000 2.731 112 I HA 0.559 4.735 4.170 0.010 0.000 0.289 112 I C -1.316 174.697 176.117 -0.173 0.000 1.399 112 I CA -0.520 60.596 61.300 -0.307 0.000 1.048 112 I CB 2.245 39.973 38.000 -0.454 0.000 1.345 112 I HN 0.540 nan 8.210 nan 0.000 0.425 113 E N 3.675 123.803 120.200 -0.121 0.000 2.390 113 E HA 0.355 4.711 4.350 0.010 0.000 0.280 113 E C -1.341 175.214 176.600 -0.076 0.000 0.992 113 E CA -0.801 55.549 56.400 -0.083 0.000 0.790 113 E CB 2.978 32.648 29.700 -0.050 0.000 1.248 113 E HN 0.581 nan 8.360 nan 0.000 0.447 114 E N 0.515 120.672 120.200 -0.071 0.000 2.390 114 E HA 0.561 4.918 4.350 0.010 0.000 0.261 114 E C -0.544 176.013 176.600 -0.071 0.000 1.076 114 E CA -0.269 56.084 56.400 -0.077 0.000 0.905 114 E CB 1.073 30.730 29.700 -0.073 0.000 0.984 114 E HN 0.501 nan 8.360 nan 0.000 0.427 115 A N 2.623 125.386 122.820 -0.095 0.000 2.590 115 A HA 0.368 4.694 4.320 0.010 0.000 0.294 115 A C -1.595 175.896 177.584 -0.155 0.000 1.046 115 A CA -0.814 51.172 52.037 -0.084 0.000 0.684 115 A CB 1.530 20.505 19.000 -0.043 0.000 1.279 115 A HN 0.524 nan 8.150 nan 0.000 0.415 116 N N 1.231 119.860 118.700 -0.119 0.000 2.399 116 N HA 0.236 4.982 4.740 0.010 0.000 0.284 116 N C 0.385 175.886 175.510 -0.014 0.000 1.025 116 N CA -0.557 52.386 53.050 -0.178 0.000 0.885 116 N CB 0.819 39.235 38.487 -0.119 0.000 1.339 116 N HN 0.715 nan 8.380 nan 0.000 0.487 117 W N 2.347 123.667 121.300 0.032 0.000 2.316 117 W HA -0.168 4.495 4.660 0.005 0.000 0.279 117 W C 1.453 177.996 176.519 0.040 0.000 1.208 117 W CA 0.101 57.475 57.345 0.049 0.000 1.182 117 W CB -0.489 29.032 29.460 0.103 0.000 1.134 117 W HN 0.504 nan 8.180 nan 0.000 0.560 118 L N -0.035 121.319 121.223 0.218 0.000 2.313 118 L HA -0.047 4.299 4.340 0.010 0.000 0.214 118 L C 2.182 179.104 176.870 0.087 0.000 1.119 118 L CA 2.201 57.124 54.840 0.138 0.000 0.809 118 L CB -1.230 40.885 42.059 0.093 0.000 0.933 118 L HN 0.055 nan 8.230 nan 0.000 0.449 119 T N -5.900 108.696 114.554 0.070 0.000 3.231 119 T HA 0.123 4.479 4.350 0.010 0.000 0.292 119 T C 1.513 176.246 174.700 0.054 0.000 1.001 119 T CA -0.239 61.890 62.100 0.048 0.000 0.920 119 T CB -0.033 68.849 68.868 0.023 0.000 1.140 119 T HN -0.091 nan 8.240 nan 0.000 0.525 120 L N 3.866 125.140 121.223 0.084 0.000 2.017 120 L HA -0.272 4.074 4.340 0.010 0.000 0.234 120 L C 2.150 179.063 176.870 0.072 0.000 1.097 120 L CA 3.008 57.903 54.840 0.092 0.000 0.816 120 L CB -1.004 41.132 42.059 0.128 0.000 0.914 120 L HN 0.576 nan 8.230 nan 0.000 0.444 121 D N -0.767 119.673 120.400 0.067 0.000 2.248 121 D HA -0.343 4.303 4.640 0.010 0.000 0.189 121 D C 1.900 178.231 176.300 0.052 0.000 1.011 121 D CA 2.332 56.367 54.000 0.057 0.000 0.868 121 D CB -0.677 40.149 40.800 0.043 0.000 0.931 121 D HN 0.581 nan 8.370 nan 0.000 0.449 122 K N 0.672 121.097 120.400 0.042 0.000 2.243 122 K HA -0.102 4.225 4.320 0.010 0.000 0.201 122 K C 0.917 177.536 176.600 0.033 0.000 1.051 122 K CA 1.329 57.636 56.287 0.034 0.000 0.970 122 K CB 0.069 32.584 32.500 0.024 0.000 0.755 122 K HN 0.237 nan 8.250 nan 0.000 0.465 123 D N 0.910 121.331 120.400 0.034 0.000 2.213 123 D HA -0.025 4.621 4.640 0.010 0.000 0.205 123 D C 0.400 176.725 176.300 0.042 0.000 0.961 123 D CA 0.491 54.507 54.000 0.027 0.000 0.853 123 D CB 0.425 41.233 40.800 0.013 0.000 0.967 123 D HN -0.012 nan 8.370 nan 0.000 0.496 124 V N 3.950 123.902 119.914 0.064 0.000 2.289 124 V HA 0.193 4.319 4.120 0.010 0.000 0.272 124 V C -2.370 173.800 176.094 0.127 0.000 1.026 124 V CA -1.485 60.874 62.300 0.098 0.000 0.807 124 V CB 1.689 33.576 31.823 0.106 0.000 1.044 124 V HN -0.051 nan 8.190 nan 0.000 0.443 125 P HA 0.100 nan 4.420 nan 0.000 0.262 125 P C 0.668 178.049 177.300 0.135 0.000 1.199 125 P CA 0.147 63.304 63.100 0.095 0.000 0.763 125 P CB 1.438 33.175 31.700 0.061 0.000 0.790 126 A N 3.899 126.798 122.820 0.132 0.000 2.066 126 A HA 0.246 4.572 4.320 0.010 0.000 0.218 126 A C 1.476 179.057 177.584 -0.005 0.000 1.157 126 A CA 1.380 53.507 52.037 0.151 0.000 0.670 126 A CB -1.272 17.822 19.000 0.157 0.000 0.804 126 A HN 0.744 nan 8.150 nan 0.000 0.453 127 G N -0.358 108.440 108.800 -0.003 0.000 2.583 127 G HA2 -0.417 3.549 3.960 0.010 0.000 0.292 127 G HA3 -0.417 3.549 3.960 0.010 0.000 0.292 127 G C 0.686 175.565 174.900 -0.036 0.000 1.203 127 G CA 0.685 45.762 45.100 -0.038 0.000 0.987 127 G HN 0.302 nan 8.290 nan 0.000 0.554 128 D N 1.439 121.802 120.400 -0.062 0.000 2.103 128 D HA 0.389 5.035 4.640 0.010 0.000 0.199 128 D C 1.346 177.630 176.300 -0.028 0.000 0.978 128 D CA 2.824 56.803 54.000 -0.036 0.000 0.829 128 D CB -0.230 40.546 40.800 -0.040 0.000 0.981 128 D HN 1.665 nan 8.370 nan 0.000 0.464 129 G N -1.828 106.918 108.800 -0.090 0.000 2.350 129 G HA2 0.220 4.187 3.960 0.010 0.000 0.304 129 G HA3 0.220 4.187 3.960 0.010 0.000 0.304 129 G C -1.544 173.274 174.900 -0.138 0.000 1.421 129 G CA -0.993 44.086 45.100 -0.034 0.000 0.934 129 G HN 0.005 nan 8.290 nan 0.000 0.632 130 F N 0.864 120.856 119.950 0.069 0.000 2.443 130 F HA 0.385 4.915 4.527 0.005 0.000 0.335 130 F C 1.376 177.223 175.800 0.077 0.000 1.104 130 F CA -0.544 57.499 58.000 0.072 0.000 1.013 130 F CB 1.891 40.935 39.000 0.073 0.000 1.136 130 F HN 0.459 nan 8.300 nan 0.000 0.470 131 D N 2.048 122.600 120.400 0.253 0.000 2.117 131 D HA -0.021 4.626 4.640 0.010 0.000 0.197 131 D C 0.449 176.849 176.300 0.166 0.000 0.987 131 D CA 1.046 55.155 54.000 0.182 0.000 0.829 131 D CB 0.080 40.984 40.800 0.174 0.000 0.961 131 D HN 0.356 nan 8.370 nan 0.000 0.460 132 A N 0.793 123.723 122.820 0.184 0.000 2.446 132 A HA 0.500 4.826 4.320 0.010 0.000 0.282 132 A C -0.750 176.886 177.584 0.086 0.000 1.102 132 A CA -0.702 51.401 52.037 0.111 0.000 0.737 132 A CB 1.510 20.553 19.000 0.072 0.000 1.212 132 A HN -0.068 nan 8.150 nan 0.000 0.434 133 V N 3.159 123.117 119.914 0.073 0.000 2.394 133 V HA 0.673 4.800 4.120 0.010 0.000 0.282 133 V C 0.156 176.273 176.094 0.038 0.000 1.031 133 V CA -0.466 61.847 62.300 0.021 0.000 0.881 133 V CB 0.791 32.633 31.823 0.032 0.000 0.982 133 V HN 0.850 nan 8.190 nan 0.000 0.451 134 I N 1.129 121.716 120.570 0.028 0.000 2.646 134 I HA 0.741 4.917 4.170 0.010 0.000 0.299 134 I C -0.500 175.661 176.117 0.073 0.000 1.036 134 I CA -0.468 60.869 61.300 0.063 0.000 1.074 134 I CB 2.064 40.108 38.000 0.073 0.000 1.258 134 I HN 0.636 nan 8.210 nan 0.000 0.430 135 C N 6.963 126.311 119.300 0.081 0.000 3.465 135 C HA 0.523 4.989 4.460 0.010 0.000 0.193 135 C C -0.032 175.020 174.990 0.104 0.000 1.515 135 C CA -0.315 58.755 59.018 0.086 0.000 1.340 135 C CB -0.880 26.852 27.740 -0.012 0.000 1.928 135 C HN 0.747 nan 8.230 nan 0.000 0.510 136 L N 1.560 122.844 121.223 0.102 0.000 2.505 136 L HA 0.611 4.958 4.340 0.010 0.000 0.226 136 L C 1.641 178.526 176.870 0.025 0.000 1.211 136 L CA 1.774 56.649 54.840 0.059 0.000 0.828 136 L CB -0.091 41.955 42.059 -0.022 0.000 1.331 136 L HN 0.743 nan 8.230 nan 0.000 0.513 137 G N 1.305 110.051 108.800 -0.089 0.000 2.323 137 G HA2 -0.364 3.602 3.960 0.010 0.000 0.292 137 G HA3 -0.364 3.602 3.960 0.010 0.000 0.292 137 G C 0.627 175.714 174.900 0.311 0.000 1.040 137 G CA 0.795 45.909 45.100 0.023 0.000 0.942 137 G HN 0.965 nan 8.290 nan 0.000 0.506 138 N N -1.458 117.501 118.700 0.430 0.000 2.701 138 N HA -0.226 4.521 4.740 0.010 0.000 0.252 138 N C 1.445 177.286 175.510 0.552 0.000 1.002 138 N CA 1.576 54.918 53.050 0.487 0.000 0.758 138 N CB -0.875 37.925 38.487 0.521 0.000 0.937 138 N HN 0.570 nan 8.380 nan 0.000 0.538 139 S N -0.686 115.296 115.700 0.469 0.000 2.341 139 S HA 0.014 4.490 4.470 0.010 0.000 0.216 139 S C 1.256 176.288 174.600 0.719 0.000 1.034 139 S CA 0.611 59.131 58.200 0.535 0.000 0.964 139 S CB -0.361 63.102 63.200 0.439 0.000 0.882 139 S HN 0.518 nan 8.310 nan 0.000 0.469 140 F N 3.056 123.205 119.950 0.331 0.000 2.135 140 F HA -0.310 4.221 4.527 0.007 0.000 0.300 140 F C 2.126 178.095 175.800 0.281 0.000 1.074 140 F CA 1.202 59.215 58.000 0.021 0.000 1.262 140 F CB -0.659 38.219 39.000 -0.204 0.000 1.013 140 F HN 0.198 nan 8.300 nan 0.000 0.489 141 A N -1.307 121.687 122.820 0.290 0.000 2.178 141 A HA -0.215 4.112 4.320 0.010 0.000 0.218 141 A C 1.570 179.199 177.584 0.075 0.000 1.157 141 A CA 1.631 53.803 52.037 0.226 0.000 0.689 141 A CB -1.248 18.011 19.000 0.432 0.000 0.787 141 A HN 0.643 nan 8.150 nan 0.000 0.465 142 H N -1.594 117.538 119.070 0.104 0.000 2.555 142 H HA 0.129 4.691 4.556 0.010 0.000 0.269 142 H C 0.354 175.681 175.328 -0.001 0.000 0.988 142 H CA 0.255 56.306 56.048 0.005 0.000 1.178 142 H CB 0.035 29.781 29.762 -0.027 0.000 1.373 142 H HN 0.365 nan 8.280 nan 0.000 0.588 143 L N 3.550 124.803 121.223 0.051 0.000 2.315 143 L HA 0.289 4.635 4.340 0.010 0.000 0.283 143 L C -2.587 174.280 176.870 -0.005 0.000 1.089 143 L CA -2.739 52.097 54.840 -0.007 0.000 0.833 143 L CB 0.531 42.506 42.059 -0.140 0.000 1.170 143 L HN -0.088 nan 8.230 nan 0.000 0.442 144 P HA 0.185 nan 4.420 nan 0.000 0.282 144 P C -0.944 176.321 177.300 -0.059 0.000 1.259 144 P CA -0.426 62.675 63.100 0.001 0.000 0.826 144 P CB 0.857 32.547 31.700 -0.018 0.000 1.064 145 D N 0.649 120.884 120.400 -0.274 0.000 3.134 145 D HA 0.064 4.711 4.640 0.010 0.000 0.248 145 D C 0.718 176.917 176.300 -0.169 0.000 1.273 145 D CA -0.058 53.705 54.000 -0.395 0.000 0.904 145 D CB -0.641 39.712 40.800 -0.745 0.000 1.089 145 D HN 0.045 nan 8.370 nan 0.000 0.478 146 S N 0.659 116.309 115.700 -0.082 0.000 2.393 146 S HA -0.244 4.232 4.470 0.010 0.000 0.234 146 S C 1.767 176.377 174.600 0.018 0.000 1.064 146 S CA 1.115 59.307 58.200 -0.013 0.000 1.088 146 S CB -0.049 63.147 63.200 -0.007 0.000 0.939 146 S HN 0.483 nan 8.310 nan 0.000 0.448 147 K N 0.258 120.652 120.400 -0.009 0.000 2.360 147 K HA -0.042 4.285 4.320 0.010 0.000 0.201 147 K C 1.807 178.413 176.600 0.010 0.000 1.046 147 K CA 0.727 57.012 56.287 -0.003 0.000 0.945 147 K CB -0.306 32.183 32.500 -0.018 0.000 0.750 147 K HN 0.570 nan 8.250 nan 0.000 0.464 148 G N 1.990 110.812 108.800 0.037 0.000 2.527 148 G HA2 -0.262 3.704 3.960 0.010 0.000 0.218 148 G HA3 -0.262 3.704 3.960 0.010 0.000 0.218 148 G C -0.196 174.712 174.900 0.014 0.000 1.177 148 G CA 0.274 45.416 45.100 0.069 0.000 0.695 148 G HN 0.502 nan 8.290 nan 0.000 0.517 149 D N 1.086 121.465 120.400 -0.035 0.000 2.193 149 D HA 0.487 5.133 4.640 0.010 0.000 0.249 149 D C 1.155 177.378 176.300 -0.129 0.000 1.034 149 D CA -0.629 53.336 54.000 -0.058 0.000 0.902 149 D CB 0.614 41.392 40.800 -0.036 0.000 1.182 149 D HN 0.258 nan 8.370 nan 0.000 0.436 150 Q N 0.975 120.684 119.800 -0.151 0.000 2.576 150 Q HA -0.143 4.203 4.340 0.010 0.000 0.218 150 Q C 1.672 177.617 176.000 -0.091 0.000 0.983 150 Q CA 0.690 56.357 55.803 -0.227 0.000 0.920 150 Q CB -0.454 28.215 28.738 -0.115 0.000 0.973 150 Q HN 0.715 nan 8.270 nan 0.000 0.528 151 S N 1.428 117.092 115.700 -0.060 0.000 2.390 151 S HA -0.290 4.186 4.470 0.010 0.000 0.234 151 S C 1.690 176.302 174.600 0.021 0.000 1.063 151 S CA 1.584 59.776 58.200 -0.014 0.000 1.108 151 S CB -0.189 63.002 63.200 -0.016 0.000 0.975 151 S HN 0.455 nan 8.310 nan 0.000 0.442 152 E N 0.393 120.602 120.200 0.016 0.000 2.070 152 E HA -0.215 4.141 4.350 0.010 0.000 0.197 152 E C 2.189 178.908 176.600 0.198 0.000 1.004 152 E CA 1.724 58.176 56.400 0.086 0.000 0.805 152 E CB -0.440 29.301 29.700 0.069 0.000 0.744 152 E HN 0.715 nan 8.360 nan 0.000 0.451 153 H N 0.459 119.522 119.070 -0.012 0.000 2.321 153 H HA -0.041 4.521 4.556 0.009 0.000 0.300 153 H C 2.235 177.607 175.328 0.072 0.000 1.087 153 H CA 1.381 57.465 56.048 0.060 0.000 1.319 153 H CB -0.280 29.501 29.762 0.031 0.000 1.379 153 H HN -0.023 nan 8.280 nan 0.000 0.501 154 R N -0.109 120.476 120.500 0.141 0.000 2.091 154 R HA -0.122 4.225 4.340 0.010 0.000 0.238 154 R C 2.295 178.610 176.300 0.024 0.000 1.136 154 R CA 1.151 57.273 56.100 0.036 0.000 0.959 154 R CB -0.565 29.740 30.300 0.009 0.000 0.856 154 R HN 0.232 nan 8.270 nan 0.000 0.437 155 L N 0.089 121.347 121.223 0.058 0.000 2.046 155 L HA -0.060 4.286 4.340 0.010 0.000 0.208 155 L C 2.029 178.947 176.870 0.080 0.000 1.077 155 L CA 2.082 56.955 54.840 0.055 0.000 0.747 155 L CB -0.683 41.416 42.059 0.066 0.000 0.896 155 L HN 0.170 nan 8.230 nan 0.000 0.432 156 A N -0.141 122.767 122.820 0.146 0.000 1.835 156 A HA -0.138 4.189 4.320 0.010 0.000 0.215 156 A C 2.115 179.732 177.584 0.054 0.000 1.199 156 A CA 1.887 54.056 52.037 0.220 0.000 0.615 156 A CB -1.016 18.212 19.000 0.379 0.000 0.838 156 A HN 0.405 nan 8.150 nan 0.000 0.444 157 L N 0.107 121.306 121.223 -0.040 0.000 1.990 157 L HA -0.236 4.110 4.340 0.010 0.000 0.213 157 L C 2.454 179.179 176.870 -0.242 0.000 1.072 157 L CA 2.594 57.263 54.840 -0.284 0.000 0.755 157 L CB -1.482 40.364 42.059 -0.355 0.000 0.889 157 L HN 0.608 nan 8.230 nan 0.000 0.432 158 K N 0.267 120.569 120.400 -0.163 0.000 2.059 158 K HA -0.222 4.104 4.320 0.010 0.000 0.212 158 K C 1.804 178.325 176.600 -0.131 0.000 1.050 158 K CA 2.138 58.328 56.287 -0.162 0.000 0.927 158 K CB -0.122 32.326 32.500 -0.087 0.000 0.714 158 K HN 0.467 nan 8.250 nan 0.000 0.447 159 N N -0.142 118.527 118.700 -0.051 0.000 2.188 159 N HA -0.111 4.635 4.740 0.010 0.000 0.184 159 N C 1.844 177.345 175.510 -0.015 0.000 1.018 159 N CA 1.233 54.282 53.050 -0.001 0.000 0.858 159 N CB -0.090 38.444 38.487 0.077 0.000 0.989 159 N HN 0.150 nan 8.380 nan 0.000 0.426 160 I N 1.191 121.724 120.570 -0.063 0.000 2.286 160 I HA -0.165 4.011 4.170 0.010 0.000 0.245 160 I C 2.353 178.404 176.117 -0.110 0.000 1.104 160 I CA 0.613 61.868 61.300 -0.074 0.000 1.397 160 I CB -0.174 37.720 38.000 -0.176 0.000 1.072 160 I HN 0.106 nan 8.210 nan 0.000 0.417 161 A N -0.344 122.307 122.820 -0.282 0.000 2.125 161 A HA -0.193 4.133 4.320 0.010 0.000 0.219 161 A C 2.333 179.787 177.584 -0.217 0.000 1.156 161 A CA 1.727 53.464 52.037 -0.500 0.000 0.671 161 A CB -0.689 17.465 19.000 -1.410 0.000 0.794 161 A HN 0.455 nan 8.150 nan 0.000 0.459 162 S N -1.058 114.571 115.700 -0.119 0.000 2.607 162 S HA 0.063 4.539 4.470 0.010 0.000 0.224 162 S C 1.368 176.015 174.600 0.078 0.000 0.969 162 S CA 0.639 58.832 58.200 -0.013 0.000 0.927 162 S CB -0.385 62.809 63.200 -0.009 0.000 0.772 162 S HN 0.445 nan 8.310 nan 0.000 0.533 163 M N 1.449 121.113 119.600 0.106 0.000 2.371 163 M HA 0.298 4.785 4.480 0.010 0.000 0.246 163 M C -0.144 176.329 176.300 0.290 0.000 1.103 163 M CA 0.168 55.601 55.300 0.222 0.000 1.010 163 M CB 0.381 33.066 32.600 0.141 0.000 1.457 163 M HN 0.093 nan 8.290 nan 0.000 0.486 164 V N 2.444 122.496 119.914 0.229 0.000 2.539 164 V HA 0.379 4.505 4.120 0.010 0.000 0.292 164 V C 0.471 176.688 176.094 0.205 0.000 1.045 164 V CA -0.977 61.474 62.300 0.252 0.000 0.945 164 V CB 1.611 33.630 31.823 0.326 0.000 0.993 164 V HN 0.413 nan 8.190 nan 0.000 0.464 165 R N 3.587 124.188 120.500 0.168 0.000 2.368 165 R HA 0.489 4.836 4.340 0.010 0.000 0.302 165 R C -2.860 173.502 176.300 0.102 0.000 1.002 165 R CA -1.899 54.271 56.100 0.116 0.000 0.929 165 R CB 1.099 31.451 30.300 0.086 0.000 1.073 165 R HN 0.378 nan 8.270 nan 0.000 0.464 166 P HA -0.100 nan 4.420 nan 0.000 0.261 166 P C 0.340 177.674 177.300 0.057 0.000 1.158 166 P CA 1.916 65.058 63.100 0.071 0.000 0.758 166 P CB 0.308 32.043 31.700 0.058 0.000 0.763 167 G N 1.851 110.675 108.800 0.040 0.000 2.160 167 G HA2 -0.100 3.867 3.960 0.010 0.000 0.244 167 G HA3 -0.100 3.867 3.960 0.010 0.000 0.244 167 G C 0.534 175.453 174.900 0.033 0.000 1.022 167 G CA -0.280 44.841 45.100 0.036 0.000 0.741 167 G HN 0.879 nan 8.290 nan 0.000 0.508 168 G N -1.546 107.267 108.800 0.022 0.000 2.535 168 G HA2 0.778 4.745 3.960 0.010 0.000 0.303 168 G HA3 0.778 4.745 3.960 0.010 0.000 0.303 168 G C -0.787 174.083 174.900 -0.049 0.000 1.237 168 G CA -0.787 44.331 45.100 0.030 0.000 0.986 168 G HN 0.603 nan 8.290 nan 0.000 0.494 169 L N -0.971 120.240 121.223 -0.019 0.000 2.371 169 L HA 0.731 5.078 4.340 0.010 0.000 0.262 169 L C -0.910 175.976 176.870 0.027 0.000 1.006 169 L CA -0.868 53.930 54.840 -0.070 0.000 0.818 169 L CB 2.047 44.031 42.059 -0.126 0.000 1.354 169 L HN 0.497 nan 8.230 nan 0.000 0.415 170 L N 2.589 123.833 121.223 0.036 0.000 2.516 170 L HA 0.624 4.971 4.340 0.010 0.000 0.267 170 L C -1.318 175.619 176.870 0.112 0.000 0.957 170 L CA -0.241 54.667 54.840 0.113 0.000 0.860 170 L CB 2.005 44.211 42.059 0.244 0.000 1.265 170 L HN 0.238 nan 8.230 nan 0.000 0.403 171 V N 6.585 126.571 119.914 0.120 0.000 2.180 171 V HA 0.386 4.513 4.120 0.010 0.000 0.265 171 V C 0.433 176.607 176.094 0.133 0.000 1.214 171 V CA -0.172 62.232 62.300 0.174 0.000 1.130 171 V CB 0.172 32.152 31.823 0.261 0.000 1.266 171 V HN 0.624 nan 8.190 nan 0.000 0.473 172 I N 3.908 124.536 120.570 0.097 0.000 2.365 172 I HA 0.403 4.579 4.170 0.010 0.000 0.291 172 I C 0.033 176.124 176.117 -0.042 0.000 1.004 172 I CA 0.020 61.328 61.300 0.014 0.000 1.311 172 I CB 1.536 39.505 38.000 -0.051 0.000 1.401 172 I HN 0.664 nan 8.210 nan 0.000 0.491 173 D N 5.589 125.954 120.400 -0.060 0.000 2.553 173 D HA 0.531 5.177 4.640 0.010 0.000 0.249 173 D C -0.975 175.256 176.300 -0.115 0.000 1.062 173 D CA -0.371 53.544 54.000 -0.140 0.000 1.085 173 D CB 1.227 42.011 40.800 -0.027 0.000 1.350 173 D HN 0.588 nan 8.370 nan 0.000 0.575 174 H N -2.478 116.546 119.070 -0.077 0.000 3.151 174 H HA 0.261 4.823 4.556 0.010 0.000 0.333 174 H C -0.939 174.373 175.328 -0.026 0.000 1.093 174 H CA -0.964 55.077 56.048 -0.012 0.000 1.342 174 H CB 0.766 30.403 29.762 -0.209 0.000 1.983 174 H HN 0.262 nan 8.280 nan 0.000 0.503 175 K N 1.917 122.300 120.400 -0.029 0.000 2.542 175 K HA -0.124 4.202 4.320 0.010 0.000 0.276 175 K C 0.527 176.949 176.600 -0.298 0.000 0.963 175 K CA 0.229 56.182 56.287 -0.557 0.000 0.975 175 K CB 0.254 32.192 32.500 -0.937 0.000 0.901 175 K HN 0.736 nan 8.250 nan 0.000 0.506 176 N N 2.662 121.093 118.700 -0.448 0.000 3.059 176 N HA -0.073 4.674 4.740 0.010 0.000 0.321 176 N C -0.006 175.472 175.510 -0.053 0.000 1.224 176 N CA -0.111 52.816 53.050 -0.205 0.000 1.197 176 N CB -0.028 38.182 38.487 -0.462 0.000 1.453 176 N HN 0.395 nan 8.380 nan 0.000 0.544 177 Y N 0.347 120.722 120.300 0.124 0.000 2.716 177 Y HA -0.121 4.436 4.550 0.011 0.000 0.302 177 Y C 1.188 177.136 175.900 0.079 0.000 1.160 177 Y CA 0.576 58.709 58.100 0.056 0.000 1.362 177 Y CB 0.043 38.505 38.460 0.004 0.000 0.988 177 Y HN 0.494 nan 8.280 nan 0.000 0.546 178 D N -1.454 119.108 120.400 0.271 0.000 2.106 178 D HA -0.201 4.446 4.640 0.010 0.000 0.203 178 D C 1.895 178.297 176.300 0.170 0.000 0.977 178 D CA 1.434 55.567 54.000 0.221 0.000 0.844 178 D CB -0.541 40.426 40.800 0.279 0.000 1.002 178 D HN 0.402 nan 8.370 nan 0.000 0.461 179 Y N 1.673 121.986 120.300 0.022 0.000 2.181 179 Y HA -0.092 4.464 4.550 0.010 0.000 0.288 179 Y C 1.736 177.611 175.900 -0.041 0.000 1.146 179 Y CA 1.124 59.209 58.100 -0.024 0.000 1.164 179 Y CB -0.622 37.792 38.460 -0.077 0.000 0.982 179 Y HN -0.044 nan 8.280 nan 0.000 0.515 180 I N 0.214 120.782 120.570 -0.003 0.000 2.623 180 I HA -0.261 3.915 4.170 0.010 0.000 0.261 180 I C 1.729 177.725 176.117 -0.202 0.000 1.204 180 I CA 0.772 61.943 61.300 -0.215 0.000 1.444 180 I CB -0.543 37.474 38.000 0.029 0.000 1.094 180 I HN 0.311 nan 8.210 nan 0.000 0.451 181 L N 0.401 121.558 121.223 -0.110 0.000 2.240 181 L HA -0.058 4.288 4.340 0.010 0.000 0.211 181 L C 2.281 179.071 176.870 -0.133 0.000 1.106 181 L CA 1.593 56.382 54.840 -0.085 0.000 0.793 181 L CB -0.744 41.302 42.059 -0.021 0.000 0.927 181 L HN 0.202 nan 8.230 nan 0.000 0.446 182 S N -3.336 112.244 115.700 -0.199 0.000 2.540 182 S HA 0.117 4.593 4.470 0.010 0.000 0.218 182 S C 1.322 175.755 174.600 -0.277 0.000 0.977 182 S CA 0.102 58.189 58.200 -0.188 0.000 0.918 182 S CB 0.343 63.465 63.200 -0.130 0.000 0.806 182 S HN 0.257 nan 8.310 nan 0.000 0.496 183 T N 1.109 115.412 114.554 -0.419 0.000 3.043 183 T HA 0.331 4.688 4.350 0.010 0.000 0.272 183 T C 1.236 175.777 174.700 -0.265 0.000 0.990 183 T CA 0.235 62.085 62.100 -0.417 0.000 0.897 183 T CB 0.325 68.718 68.868 -0.791 0.000 1.111 183 T HN 0.502 nan 8.240 nan 0.000 0.529 184 G N 1.705 110.374 108.800 -0.218 0.000 2.471 184 G HA2 -0.264 3.702 3.960 0.010 0.000 0.301 184 G HA3 -0.264 3.702 3.960 0.010 0.000 0.301 184 G C 0.169 174.994 174.900 -0.126 0.000 0.902 184 G CA 0.513 45.525 45.100 -0.146 0.000 1.002 184 G HN 0.625 nan 8.290 nan 0.000 0.509 185 C N -1.299 117.920 119.300 -0.135 0.000 3.247 185 C HA 0.684 5.150 4.460 0.010 0.000 0.375 185 C C 0.140 175.093 174.990 -0.061 0.000 1.102 185 C CA -0.564 58.398 59.018 -0.093 0.000 1.227 185 C CB 1.370 29.065 27.740 -0.075 0.000 1.586 185 C HN 1.358 nan 8.230 nan 0.000 0.544 186 A N 3.770 126.552 122.820 -0.062 0.000 2.267 186 A HA 0.831 5.157 4.320 0.010 0.000 0.315 186 A C -2.547 175.019 177.584 -0.029 0.000 1.297 186 A CA -0.956 51.050 52.037 -0.052 0.000 0.865 186 A CB 0.338 19.262 19.000 -0.127 0.000 1.165 186 A HN 0.651 nan 8.150 nan 0.000 0.513 187 P HA 0.341 nan 4.420 nan 0.000 0.282 187 P C -2.532 174.780 177.300 0.021 0.000 1.262 187 P CA -0.834 62.273 63.100 0.010 0.000 0.773 187 P CB 0.722 32.428 31.700 0.010 0.000 0.879 188 P HA 0.136 nan 4.420 nan 0.000 0.279 188 P C 0.645 177.996 177.300 0.085 0.000 1.282 188 P CA 0.081 63.247 63.100 0.110 0.000 0.788 188 P CB 0.148 31.946 31.700 0.164 0.000 1.139 189 G N 0.149 109.009 108.800 0.099 0.000 2.258 189 G HA2 -0.267 3.699 3.960 0.010 0.000 0.274 189 G HA3 -0.267 3.699 3.960 0.010 0.000 0.274 189 G C 0.662 175.607 174.900 0.075 0.000 1.021 189 G CA 0.597 45.747 45.100 0.084 0.000 0.798 189 G HN 0.522 nan 8.290 nan 0.000 0.507 190 K N 0.014 120.461 120.400 0.079 0.000 2.373 190 K HA 0.177 4.503 4.320 0.010 0.000 0.202 190 K C 0.964 177.646 176.600 0.136 0.000 1.025 190 K CA -0.495 55.834 56.287 0.070 0.000 1.115 190 K CB 0.041 32.545 32.500 0.007 0.000 0.858 190 K HN 0.381 nan 8.250 nan 0.000 0.525 191 N N 1.907 120.709 118.700 0.170 0.000 2.359 191 N HA -0.115 4.631 4.740 0.010 0.000 0.261 191 N C 0.421 175.969 175.510 0.064 0.000 1.267 191 N CA 0.407 53.565 53.050 0.180 0.000 0.864 191 N CB 0.455 39.042 38.487 0.167 0.000 1.063 191 N HN 0.272 nan 8.380 nan 0.000 0.474 192 I N 1.806 122.281 120.570 -0.159 0.000 3.874 192 I HA 0.137 4.313 4.170 0.010 0.000 0.331 192 I C -0.535 175.457 176.117 -0.209 0.000 1.489 192 I CA -0.258 60.934 61.300 -0.181 0.000 1.187 192 I CB -0.337 37.504 38.000 -0.265 0.000 1.150 192 I HN 0.418 nan 8.210 nan 0.000 0.412 193 Y N 0.642 121.044 120.300 0.170 0.000 2.697 193 Y HA 0.272 4.829 4.550 0.011 0.000 0.268 193 Y C -0.119 176.229 175.900 0.747 0.000 1.092 193 Y CA -0.228 58.184 58.100 0.520 0.000 1.304 193 Y CB 0.536 39.390 38.460 0.656 0.000 1.446 193 Y HN 0.115 nan 8.280 nan 0.000 0.491 194 Y N 0.097 120.564 120.300 0.279 0.000 2.457 194 Y HA 0.399 4.955 4.550 0.010 0.000 0.343 194 Y C -0.544 175.427 175.900 0.119 0.000 0.994 194 Y CA -2.985 55.220 58.100 0.176 0.000 1.031 194 Y CB 0.449 38.996 38.460 0.145 0.000 1.246 194 Y HN -0.249 nan 8.280 nan 0.000 0.449 195 K N 2.160 122.708 120.400 0.247 0.000 2.402 195 K HA 0.131 4.457 4.320 0.010 0.000 0.279 195 K C -0.306 176.372 176.600 0.129 0.000 1.082 195 K CA 0.244 56.622 56.287 0.152 0.000 1.080 195 K CB 0.134 32.699 32.500 0.108 0.000 0.899 195 K HN 0.702 nan 8.250 nan 0.000 0.469 196 S N 3.133 118.894 115.700 0.102 0.000 2.439 196 S HA 0.124 4.601 4.470 0.010 0.000 0.282 196 S C 0.348 174.983 174.600 0.059 0.000 1.170 196 S CA -0.645 57.597 58.200 0.069 0.000 1.054 196 S CB 0.623 63.857 63.200 0.057 0.000 0.956 196 S HN 0.355 nan 8.310 nan 0.000 0.490 197 D N 1.922 122.351 120.400 0.047 0.000 2.402 197 D HA 0.124 4.770 4.640 0.010 0.000 0.216 197 D C -0.342 175.976 176.300 0.029 0.000 1.128 197 D CA 0.046 54.070 54.000 0.040 0.000 0.833 197 D CB 0.341 41.164 40.800 0.037 0.000 0.971 197 D HN 0.294 nan 8.370 nan 0.000 0.503 198 L N 1.517 122.756 121.223 0.026 0.000 2.297 198 L HA 0.202 4.548 4.340 0.010 0.000 0.277 198 L C 0.032 176.930 176.870 0.047 0.000 1.040 198 L CA -0.052 54.798 54.840 0.017 0.000 0.867 198 L CB 1.223 43.277 42.059 -0.008 0.000 1.244 198 L HN -0.283 nan 8.230 nan 0.000 0.433 199 T N 4.534 119.121 114.554 0.056 0.000 2.908 199 T HA 0.274 4.630 4.350 0.010 0.000 0.301 199 T C -0.331 174.454 174.700 0.142 0.000 1.019 199 T CA 0.316 62.475 62.100 0.099 0.000 1.152 199 T CB 0.055 68.990 68.868 0.111 0.000 0.966 199 T HN 0.598 nan 8.240 nan 0.000 0.540 200 K N 2.081 122.591 120.400 0.182 0.000 2.579 200 K HA 0.659 4.986 4.320 0.010 0.000 0.284 200 K C -1.194 175.542 176.600 0.228 0.000 0.990 200 K CA -1.083 55.350 56.287 0.242 0.000 0.880 200 K CB 1.286 33.940 32.500 0.257 0.000 1.488 200 K HN 0.323 nan 8.250 nan 0.000 0.425 201 D N -0.047 120.491 120.400 0.230 0.000 2.549 201 D HA 0.678 5.324 4.640 0.010 0.000 0.270 201 D C -0.768 175.612 176.300 0.134 0.000 1.181 201 D CA -0.653 53.434 54.000 0.145 0.000 1.070 201 D CB 0.877 41.732 40.800 0.093 0.000 1.154 201 D HN 0.543 nan 8.370 nan 0.000 0.602 202 I N -0.208 120.380 120.570 0.030 0.000 2.731 202 I HA 0.212 4.388 4.170 0.010 0.000 0.289 202 I C -1.317 174.732 176.117 -0.113 0.000 1.399 202 I CA -0.846 60.401 61.300 -0.089 0.000 1.048 202 I CB 1.947 39.882 38.000 -0.109 0.000 1.345 202 I HN 0.220 nan 8.210 nan 0.000 0.425 203 T N 1.526 115.983 114.554 -0.163 0.000 2.786 203 T HA 0.461 4.818 4.350 0.010 0.000 0.283 203 T C -0.127 174.479 174.700 -0.156 0.000 0.992 203 T CA -0.687 61.338 62.100 -0.126 0.000 0.954 203 T CB 1.578 70.389 68.868 -0.095 0.000 0.934 203 T HN 0.547 nan 8.240 nan 0.000 0.440 204 T N 2.756 117.232 114.554 -0.129 0.000 2.738 204 T HA 0.356 4.712 4.350 0.010 0.000 0.298 204 T C 0.221 174.859 174.700 -0.103 0.000 0.962 204 T CA -0.680 61.343 62.100 -0.129 0.000 0.972 204 T CB 0.448 69.244 68.868 -0.120 0.000 0.928 204 T HN 0.495 nan 8.240 nan 0.000 0.474 205 S N 3.131 118.771 115.700 -0.099 0.000 2.567 205 S HA 0.286 4.762 4.470 0.010 0.000 0.262 205 S C 0.424 174.976 174.600 -0.080 0.000 1.237 205 S CA -0.779 57.374 58.200 -0.079 0.000 1.093 205 S CB 0.106 63.266 63.200 -0.068 0.000 1.095 205 S HN 0.571 nan 8.310 nan 0.000 0.489 206 V N 4.416 124.280 119.914 -0.083 0.000 2.405 206 V HA 0.227 4.353 4.120 0.010 0.000 0.264 206 V C 0.182 176.232 176.094 -0.073 0.000 1.048 206 V CA -0.740 61.506 62.300 -0.090 0.000 0.966 206 V CB 0.124 31.891 31.823 -0.094 0.000 1.015 206 V HN 0.610 nan 8.190 nan 0.000 0.477 207 L N 5.582 126.764 121.223 -0.068 0.000 2.350 207 L HA 0.636 4.982 4.340 0.010 0.000 0.275 207 L C 0.301 177.150 176.870 -0.035 0.000 1.099 207 L CA 0.804 55.622 54.840 -0.037 0.000 0.808 207 L CB 1.444 43.499 42.059 -0.006 0.000 1.149 207 L HN 0.716 nan 8.230 nan 0.000 0.442 208 T N 4.722 119.258 114.554 -0.029 0.000 2.985 208 T HA 0.436 4.792 4.350 0.010 0.000 0.315 208 T C -0.847 173.825 174.700 -0.047 0.000 1.001 208 T CA -0.353 61.724 62.100 -0.038 0.000 1.016 208 T CB 1.072 69.912 68.868 -0.048 0.000 0.993 208 T HN 0.346 nan 8.240 nan 0.000 0.454 209 V N 4.572 124.441 119.914 -0.074 0.000 2.350 209 V HA 0.346 4.472 4.120 0.010 0.000 0.276 209 V C 0.715 176.733 176.094 -0.127 0.000 1.028 209 V CA -0.592 61.624 62.300 -0.141 0.000 0.860 209 V CB 0.501 32.125 31.823 -0.331 0.000 0.990 209 V HN 1.085 nan 8.190 nan 0.000 0.453 210 N N 4.513 123.158 118.700 -0.091 0.000 2.735 210 N HA -0.263 4.483 4.740 0.010 0.000 0.248 210 N C 0.753 176.230 175.510 -0.055 0.000 1.083 210 N CA 0.840 53.847 53.050 -0.071 0.000 0.703 210 N CB -1.089 37.350 38.487 -0.079 0.000 1.005 210 N HN 0.981 nan 8.380 nan 0.000 0.550 211 N N -1.208 117.462 118.700 -0.050 0.000 2.878 211 N HA -0.248 4.498 4.740 0.010 0.000 0.247 211 N C -0.828 174.659 175.510 -0.037 0.000 1.021 211 N CA 1.375 54.401 53.050 -0.040 0.000 0.873 211 N CB -0.177 38.291 38.487 -0.031 0.000 1.128 211 N HN 0.435 nan 8.380 nan 0.000 0.571 212 K N 0.925 121.298 120.400 -0.044 0.000 2.425 212 K HA 0.560 4.886 4.320 0.010 0.000 0.259 212 K C -0.444 176.137 176.600 -0.032 0.000 0.978 212 K CA 0.035 56.305 56.287 -0.029 0.000 0.883 212 K CB 1.338 33.829 32.500 -0.016 0.000 1.110 212 K HN 0.175 nan 8.250 nan 0.000 0.436 213 A N 3.672 126.455 122.820 -0.062 0.000 2.583 213 A HA -0.081 4.245 4.320 0.010 0.000 0.249 213 A C 0.228 177.737 177.584 -0.125 0.000 1.035 213 A CA 0.523 52.489 52.037 -0.117 0.000 0.777 213 A CB -0.208 18.683 19.000 -0.182 0.000 0.942 213 A HN 0.943 nan 8.150 nan 0.000 0.516 214 H N 1.505 120.440 119.070 -0.224 0.000 2.695 214 H HA 0.503 5.065 4.556 0.010 0.000 0.267 214 H C 0.294 175.479 175.328 -0.237 0.000 0.973 214 H CA 1.308 57.254 56.048 -0.169 0.000 1.223 214 H CB 0.293 30.032 29.762 -0.038 0.000 1.442 214 H HN 0.731 nan 8.280 nan 0.000 0.478 215 M N -0.258 119.232 119.600 -0.183 0.000 2.683 215 M HA 0.496 4.982 4.480 0.010 0.000 0.274 215 M C -1.846 174.336 176.300 -0.197 0.000 1.272 215 M CA -0.816 54.362 55.300 -0.203 0.000 0.833 215 M CB 2.465 35.012 32.600 -0.089 0.000 1.708 215 M HN -0.213 nan 8.290 nan 0.000 0.463 216 V N 1.702 121.518 119.914 -0.163 0.000 2.614 216 V HA 0.352 4.478 4.120 0.010 0.000 0.281 216 V C -1.112 174.944 176.094 -0.064 0.000 1.031 216 V CA -0.653 61.562 62.300 -0.140 0.000 0.899 216 V CB 1.704 33.406 31.823 -0.202 0.000 1.037 216 V HN 0.907 nan 8.190 nan 0.000 0.456 217 T N 5.247 119.763 114.554 -0.064 0.000 2.753 217 T HA 0.647 5.003 4.350 0.010 0.000 0.297 217 T C -0.431 174.202 174.700 -0.112 0.000 0.981 217 T CA -0.390 61.685 62.100 -0.042 0.000 0.956 217 T CB 1.247 70.088 68.868 -0.045 0.000 0.936 217 T HN 0.197 nan 8.240 nan 0.000 0.463 218 L N 3.862 125.002 121.223 -0.138 0.000 2.255 218 L HA 0.300 4.646 4.340 0.010 0.000 0.289 218 L C 0.200 176.754 176.870 -0.526 0.000 1.046 218 L CA -0.005 54.610 54.840 -0.376 0.000 0.816 218 L CB 0.712 42.467 42.059 -0.507 0.000 1.197 218 L HN 0.608 nan 8.230 nan 0.000 0.427 219 D N 4.239 124.384 120.400 -0.425 0.000 2.428 219 D HA 0.103 4.749 4.640 0.010 0.000 0.221 219 D C -0.639 175.447 176.300 -0.356 0.000 1.123 219 D CA -0.193 53.606 54.000 -0.335 0.000 0.869 219 D CB 0.499 41.201 40.800 -0.163 0.000 1.032 219 D HN 0.306 nan 8.370 nan 0.000 0.506 220 Y N 1.010 121.134 120.300 -0.294 0.000 2.480 220 Y HA 0.044 4.599 4.550 0.010 0.000 0.341 220 Y C 1.394 177.329 175.900 0.059 0.000 1.031 220 Y CA -0.108 57.899 58.100 -0.155 0.000 1.295 220 Y CB 0.656 38.913 38.460 -0.338 0.000 1.162 220 Y HN 0.062 nan 8.280 nan 0.000 0.523 221 T N 4.158 118.861 114.554 0.249 0.000 3.629 221 T HA 0.224 4.580 4.350 0.010 0.000 0.317 221 T C 0.360 175.266 174.700 0.343 0.000 1.690 221 T CA -0.455 61.801 62.100 0.260 0.000 1.276 221 T CB -0.744 68.233 68.868 0.181 0.000 1.205 221 T HN 0.259 nan 8.240 nan 0.000 0.824 222 V N 2.540 122.660 119.914 0.343 0.000 3.139 222 V HA 0.137 4.264 4.120 0.010 0.000 0.307 222 V C 0.539 176.702 176.094 0.115 0.000 1.095 222 V CA -0.205 62.237 62.300 0.237 0.000 1.160 222 V CB 1.127 33.052 31.823 0.169 0.000 1.003 222 V HN 0.645 nan 8.190 nan 0.000 0.489 223 Q N 1.945 121.684 119.800 -0.102 0.000 2.377 223 Q HA 0.576 4.922 4.340 0.010 0.000 0.271 223 Q C -1.366 174.381 176.000 -0.422 0.000 1.077 223 Q CA -0.622 54.757 55.803 -0.707 0.000 0.820 223 Q CB 2.179 30.278 28.738 -1.065 0.000 1.347 223 Q HN 0.629 nan 8.270 nan 0.000 0.444 224 V N 4.665 124.304 119.914 -0.459 0.000 2.239 224 V HA 0.339 4.465 4.120 0.010 0.000 0.267 224 V C -2.230 173.738 176.094 -0.210 0.000 1.056 224 V CA -1.996 60.161 62.300 -0.237 0.000 0.830 224 V CB 1.113 32.842 31.823 -0.158 0.000 1.090 224 V HN 0.715 nan 8.190 nan 0.000 0.459 225 P HA -0.166 nan 4.420 nan 0.000 0.222 225 P C 1.437 178.701 177.300 -0.059 0.000 1.154 225 P CA 2.291 65.336 63.100 -0.092 0.000 0.874 225 P CB 0.112 31.783 31.700 -0.048 0.000 0.787 226 G N -1.422 107.344 108.800 -0.056 0.000 2.838 226 G HA2 0.134 4.100 3.960 0.010 0.000 0.210 226 G HA3 0.134 4.100 3.960 0.010 0.000 0.210 226 G C 0.733 175.614 174.900 -0.031 0.000 1.153 226 G CA 0.373 45.453 45.100 -0.033 0.000 0.778 226 G HN 0.405 nan 8.290 nan 0.000 0.539 227 A N 0.714 123.503 122.820 -0.051 0.000 3.030 227 A HA 0.635 4.962 4.320 0.010 0.000 0.273 227 A C 0.844 178.419 177.584 -0.016 0.000 1.841 227 A CA 0.492 52.507 52.037 -0.037 0.000 1.479 227 A CB -0.853 18.113 19.000 -0.056 0.000 1.048 227 A HN 0.746 nan 8.150 nan 0.000 0.612 228 G N -0.220 108.579 108.800 -0.002 0.000 2.619 228 G HA2 0.445 4.411 3.960 0.010 0.000 0.305 228 G HA3 0.445 4.411 3.960 0.010 0.000 0.305 228 G C 0.146 175.054 174.900 0.014 0.000 1.330 228 G CA -0.624 44.485 45.100 0.014 0.000 0.789 228 G HN 0.307 nan 8.290 nan 0.000 0.487 229 R N -0.476 120.036 120.500 0.020 0.000 2.062 229 R HA 0.189 4.535 4.340 0.010 0.000 0.213 229 R C 0.535 176.844 176.300 0.015 0.000 1.214 229 R CA 1.024 57.134 56.100 0.017 0.000 0.951 229 R CB -0.334 29.978 30.300 0.020 0.000 0.804 229 R HN 0.395 nan 8.270 nan 0.000 0.473 230 D N -0.081 120.329 120.400 0.018 0.000 3.008 230 D HA 0.207 4.854 4.640 0.010 0.000 0.242 230 D C 0.471 176.781 176.300 0.017 0.000 1.222 230 D CA 0.909 54.919 54.000 0.016 0.000 0.883 230 D CB 0.178 40.989 40.800 0.017 0.000 1.110 230 D HN 0.602 nan 8.370 nan 0.000 0.455 231 G N 0.287 109.096 108.800 0.014 0.000 2.336 231 G HA2 -0.289 3.677 3.960 0.010 0.000 0.233 231 G HA3 -0.289 3.677 3.960 0.010 0.000 0.233 231 G C 0.786 175.694 174.900 0.014 0.000 1.053 231 G CA -0.049 45.058 45.100 0.012 0.000 0.625 231 G HN 0.738 nan 8.290 nan 0.000 0.511 232 A N 2.249 125.084 122.820 0.024 0.000 2.624 232 A HA 0.446 4.772 4.320 0.010 0.000 0.231 232 A C -1.271 176.325 177.584 0.020 0.000 1.034 232 A CA 1.203 53.261 52.037 0.036 0.000 0.754 232 A CB -0.059 18.971 19.000 0.049 0.000 0.953 232 A HN 0.539 nan 8.150 nan 0.000 0.509 233 P HA 0.467 nan 4.420 nan 0.000 0.293 233 P C 0.187 177.443 177.300 -0.073 0.000 1.291 233 P CA -0.022 63.035 63.100 -0.071 0.000 0.867 233 P CB 1.647 33.264 31.700 -0.138 0.000 1.074 234 G N 1.134 109.850 108.800 -0.140 0.000 2.535 234 G HA2 0.625 4.591 3.960 0.010 0.000 0.303 234 G HA3 0.625 4.591 3.960 0.010 0.000 0.303 234 G C -1.496 173.246 174.900 -0.263 0.000 1.237 234 G CA -0.509 44.557 45.100 -0.057 0.000 0.986 234 G HN 0.367 nan 8.290 nan 0.000 0.494 235 F N -1.093 118.880 119.950 0.037 0.000 2.591 235 F HA 0.626 5.159 4.527 0.010 0.000 0.309 235 F C 0.397 176.229 175.800 0.054 0.000 1.098 235 F CA -0.247 57.782 58.000 0.048 0.000 0.937 235 F CB 2.782 41.809 39.000 0.044 0.000 1.250 235 F HN 0.572 nan 8.300 nan 0.000 0.447 236 S N 1.123 116.969 115.700 0.242 0.000 2.815 236 S HA 0.788 5.264 4.470 0.010 0.000 0.296 236 S C -1.744 172.986 174.600 0.216 0.000 1.224 236 S CA -1.159 57.153 58.200 0.185 0.000 0.938 236 S CB 2.436 65.709 63.200 0.122 0.000 1.285 236 S HN 0.529 nan 8.310 nan 0.000 0.549 237 K N 0.116 120.641 120.400 0.208 0.000 2.615 237 K HA 0.726 5.053 4.320 0.010 0.000 0.291 237 K C -1.793 175.011 176.600 0.340 0.000 1.017 237 K CA -0.892 55.561 56.287 0.277 0.000 0.882 237 K CB 0.760 33.364 32.500 0.174 0.000 1.522 237 K HN 0.570 nan 8.250 nan 0.000 0.412 238 F N -1.546 118.487 119.950 0.138 0.000 2.601 238 F HA 0.682 5.215 4.527 0.010 0.000 0.309 238 F C -0.890 175.015 175.800 0.175 0.000 1.089 238 F CA -1.093 56.982 58.000 0.126 0.000 0.940 238 F CB 1.928 40.990 39.000 0.103 0.000 1.273 238 F HN 0.495 nan 8.300 nan 0.000 0.450 239 R N 2.319 122.807 120.500 -0.020 0.000 2.486 239 R HA 0.799 5.145 4.340 0.010 0.000 0.286 239 R C -2.007 174.258 176.300 -0.058 0.000 0.999 239 R CA -0.865 55.165 56.100 -0.116 0.000 0.993 239 R CB 1.331 31.616 30.300 -0.025 0.000 1.084 239 R HN 0.791 nan 8.270 nan 0.000 0.487 240 L N 2.138 123.335 121.223 -0.044 0.000 2.528 240 L HA 0.353 4.699 4.340 0.010 0.000 0.267 240 L C -1.447 175.504 176.870 0.134 0.000 0.961 240 L CA -0.053 54.837 54.840 0.084 0.000 0.866 240 L CB 2.100 44.339 42.059 0.299 0.000 1.248 240 L HN 0.634 nan 8.230 nan 0.000 0.404 241 S N 4.535 120.246 115.700 0.018 0.000 2.473 241 S HA 0.809 5.286 4.470 0.010 0.000 0.307 241 S C -0.907 173.714 174.600 0.035 0.000 1.094 241 S CA -0.566 57.705 58.200 0.118 0.000 1.070 241 S CB 1.020 64.241 63.200 0.036 0.000 1.019 241 S HN 0.419 nan 8.310 nan 0.000 0.480 242 Y N 0.120 120.310 120.300 -0.184 0.000 2.570 242 Y HA 0.518 5.075 4.550 0.011 0.000 0.345 242 Y C -0.629 175.105 175.900 -0.276 0.000 1.014 242 Y CA -1.734 56.214 58.100 -0.253 0.000 1.063 242 Y CB 1.054 39.349 38.460 -0.276 0.000 1.272 242 Y HN 0.651 nan 8.280 nan 0.000 0.477 243 Y N 5.166 125.335 120.300 -0.219 0.000 2.316 243 Y HA 0.340 4.898 4.550 0.013 0.000 0.331 243 Y C -2.291 173.194 175.900 -0.691 0.000 1.083 243 Y CA -2.479 55.392 58.100 -0.382 0.000 1.206 243 Y CB 0.994 39.275 38.460 -0.298 0.000 1.195 243 Y HN 0.301 nan 8.280 nan 0.000 0.497 244 P HA 0.073 nan 4.420 nan 0.000 0.274 244 P C -1.438 175.379 177.300 -0.805 0.000 1.264 244 P CA 0.305 62.707 63.100 -1.164 0.000 0.795 244 P CB 0.736 31.982 31.700 -0.756 0.000 1.064 245 H N -2.458 116.489 119.070 -0.205 0.000 3.394 245 H HA 0.183 4.745 4.556 0.010 0.000 0.354 245 H C -0.922 174.402 175.328 -0.006 0.000 1.495 245 H CA -0.719 55.315 56.048 -0.023 0.000 1.652 245 H CB -0.202 29.503 29.762 -0.095 0.000 2.204 245 H HN 0.326 nan 8.280 nan 0.000 0.494 246 C N 3.432 122.851 119.300 0.199 0.000 2.527 246 C HA 0.050 4.516 4.460 0.010 0.000 0.396 246 C C 2.059 177.159 174.990 0.183 0.000 1.289 246 C CA -0.604 58.535 59.018 0.202 0.000 2.047 246 C CB 0.065 27.899 27.740 0.157 0.000 2.568 246 C HN 0.802 nan 8.230 nan 0.000 0.573 247 L N 4.366 125.695 121.223 0.178 0.000 2.056 247 L HA -0.308 4.039 4.340 0.010 0.000 0.237 247 L C 2.531 179.493 176.870 0.153 0.000 1.106 247 L CA 2.857 57.738 54.840 0.070 0.000 0.829 247 L CB -1.562 40.309 42.059 -0.313 0.000 0.924 247 L HN 0.878 nan 8.230 nan 0.000 0.447 248 A N -1.296 121.588 122.820 0.107 0.000 1.879 248 A HA -0.419 3.907 4.320 0.010 0.000 0.222 248 A C 2.494 180.156 177.584 0.129 0.000 1.368 248 A CA 3.948 56.047 52.037 0.104 0.000 0.707 248 A CB -1.782 17.270 19.000 0.088 0.000 0.846 248 A HN 0.726 nan 8.150 nan 0.000 0.468 249 S N -1.726 114.063 115.700 0.149 0.000 2.378 249 S HA -0.261 4.215 4.470 0.010 0.000 0.229 249 S C 1.834 176.526 174.600 0.154 0.000 1.052 249 S CA 2.271 60.567 58.200 0.161 0.000 1.084 249 S CB -0.591 62.748 63.200 0.231 0.000 0.950 249 S HN 0.588 nan 8.310 nan 0.000 0.440 250 F N 1.464 121.447 119.950 0.055 0.000 2.163 250 F HA 0.038 4.571 4.527 0.011 0.000 0.297 250 F C 2.631 178.493 175.800 0.104 0.000 1.094 250 F CA 1.727 59.710 58.000 -0.028 0.000 1.290 250 F CB -0.720 38.130 39.000 -0.250 0.000 1.017 250 F HN 0.192 nan 8.300 nan 0.000 0.483 251 T N -0.255 114.581 114.554 0.470 0.000 2.721 251 T HA -0.288 4.068 4.350 0.010 0.000 0.268 251 T C 1.827 176.527 174.700 -0.000 0.000 1.038 251 T CA 1.974 64.286 62.100 0.353 0.000 1.145 251 T CB -0.304 68.652 68.868 0.146 0.000 0.858 251 T HN 0.467 nan 8.240 nan 0.000 0.459 252 E N -0.129 120.066 120.200 -0.008 0.000 2.099 252 E HA 0.003 4.359 4.350 0.010 0.000 0.191 252 E C 2.210 178.753 176.600 -0.095 0.000 0.962 252 E CA 0.195 56.558 56.400 -0.063 0.000 0.826 252 E CB -0.151 29.533 29.700 -0.027 0.000 0.788 252 E HN 0.245 nan 8.360 nan 0.000 0.461 253 L N 1.149 122.291 121.223 -0.135 0.000 2.051 253 L HA -0.184 4.162 4.340 0.010 0.000 0.214 253 L C 2.373 179.062 176.870 -0.302 0.000 1.076 253 L CA 1.564 56.273 54.840 -0.218 0.000 0.758 253 L CB -0.685 41.198 42.059 -0.293 0.000 0.890 253 L HN 0.151 nan 8.230 nan 0.000 0.433 254 V N -0.846 118.829 119.914 -0.398 0.000 2.307 254 V HA -0.319 3.807 4.120 0.010 0.000 0.245 254 V C 2.464 178.562 176.094 0.007 0.000 1.045 254 V CA 2.081 64.216 62.300 -0.274 0.000 1.024 254 V CB -0.201 31.567 31.823 -0.092 0.000 0.651 254 V HN 0.679 nan 8.190 nan 0.000 0.449 255 Q N -0.391 119.432 119.800 0.037 0.000 2.112 255 Q HA -0.279 4.067 4.340 0.010 0.000 0.206 255 Q C 2.284 178.348 176.000 0.106 0.000 0.987 255 Q CA 2.033 57.901 55.803 0.108 0.000 0.858 255 Q CB -0.370 28.354 28.738 -0.022 0.000 0.905 255 Q HN 0.783 nan 8.270 nan 0.000 0.420 256 E N 0.821 121.023 120.200 0.003 0.000 2.160 256 E HA -0.228 4.128 4.350 0.010 0.000 0.195 256 E C 1.796 178.369 176.600 -0.045 0.000 0.991 256 E CA 1.099 57.488 56.400 -0.017 0.000 0.810 256 E CB -0.050 29.621 29.700 -0.049 0.000 0.742 256 E HN 0.325 nan 8.360 nan 0.000 0.466 257 A N 0.269 123.027 122.820 -0.104 0.000 1.948 257 A HA -0.167 4.159 4.320 0.010 0.000 0.220 257 A C 1.775 179.134 177.584 -0.375 0.000 1.177 257 A CA 1.587 53.455 52.037 -0.281 0.000 0.636 257 A CB -0.757 17.986 19.000 -0.428 0.000 0.815 257 A HN 0.368 nan 8.150 nan 0.000 0.449 258 F N -1.176 118.758 119.950 -0.028 0.000 2.746 258 F HA 0.363 4.900 4.527 0.015 0.000 0.297 258 F C 1.685 177.482 175.800 -0.005 0.000 1.113 258 F CA 0.459 58.456 58.000 -0.007 0.000 1.367 258 F CB -0.017 38.987 39.000 0.007 0.000 1.111 258 F HN 0.326 nan 8.300 nan 0.000 0.590 259 G N 0.736 109.613 108.800 0.128 0.000 2.351 259 G HA2 0.071 4.037 3.960 0.010 0.000 0.297 259 G HA3 0.071 4.037 3.960 0.010 0.000 0.297 259 G C 1.071 176.020 174.900 0.082 0.000 1.054 259 G CA 0.186 45.329 45.100 0.073 0.000 1.123 259 G HN 1.097 nan 8.290 nan 0.000 0.512 260 G N -0.094 108.759 108.800 0.089 0.000 3.757 260 G HA2 -0.297 3.670 3.960 0.010 0.000 0.215 260 G HA3 -0.297 3.670 3.960 0.010 0.000 0.215 260 G C 0.731 175.670 174.900 0.065 0.000 1.411 260 G CA 0.636 45.773 45.100 0.061 0.000 0.896 260 G HN 1.355 nan 8.290 nan 0.000 0.581 261 R N 1.742 122.292 120.500 0.083 0.000 2.998 261 R HA 0.380 4.726 4.340 0.010 0.000 0.274 261 R C 0.297 176.605 176.300 0.014 0.000 1.393 261 R CA 1.019 57.158 56.100 0.065 0.000 0.983 261 R CB -1.276 29.081 30.300 0.095 0.000 1.111 261 R HN 1.294 nan 8.270 nan 0.000 0.514 262 C N -1.203 118.073 119.300 -0.040 0.000 3.038 262 C HA 0.167 4.633 4.460 0.010 0.000 0.371 262 C C -1.034 173.914 174.990 -0.070 0.000 1.115 262 C CA -1.302 57.625 59.018 -0.151 0.000 1.091 262 C CB 1.289 28.829 27.740 -0.333 0.000 1.426 262 C HN 0.663 nan 8.230 nan 0.000 0.542 263 Q N 1.386 121.137 119.800 -0.082 0.000 2.466 263 Q HA 0.435 4.781 4.340 0.010 0.000 0.242 263 Q C -0.313 175.686 176.000 -0.002 0.000 1.046 263 Q CA 0.100 55.895 55.803 -0.014 0.000 0.841 263 Q CB 0.635 29.367 28.738 -0.010 0.000 1.193 263 Q HN 0.859 nan 8.270 nan 0.000 0.508 264 H N 0.882 119.918 119.070 -0.058 0.000 2.488 264 H HA 0.627 5.189 4.556 0.010 0.000 0.347 264 H C -0.814 174.496 175.328 -0.030 0.000 1.174 264 H CA -0.166 55.856 56.048 -0.044 0.000 1.307 264 H CB 1.300 31.048 29.762 -0.023 0.000 1.517 264 H HN 0.467 nan 8.280 nan 0.000 0.554 265 S N 3.643 118.855 115.700 -0.814 0.000 2.556 265 S HA 0.364 4.840 4.470 0.010 0.000 0.280 265 S C -1.939 172.296 174.600 -0.609 0.000 1.141 265 S CA -0.482 57.417 58.200 -0.502 0.000 0.883 265 S CB 1.043 64.160 63.200 -0.137 0.000 1.103 265 S HN 0.948 nan 8.310 nan 0.000 0.453 266 V N 4.606 124.300 119.914 -0.366 0.000 2.447 266 V HA 0.640 4.766 4.120 0.010 0.000 0.292 266 V C -1.742 174.352 176.094 -0.001 0.000 1.021 266 V CA -0.767 61.372 62.300 -0.270 0.000 0.850 266 V CB 1.028 32.566 31.823 -0.475 0.000 1.005 266 V HN 0.920 nan 8.190 nan 0.000 0.426 267 L N 6.613 127.838 121.223 0.003 0.000 2.349 267 L HA 0.545 4.891 4.340 0.010 0.000 0.275 267 L C 1.745 178.651 176.870 0.061 0.000 1.115 267 L CA 1.195 56.057 54.840 0.037 0.000 0.820 267 L CB 0.531 42.531 42.059 -0.098 0.000 1.135 267 L HN 0.750 nan 8.230 nan 0.000 0.445 268 G N 2.645 111.557 108.800 0.186 0.000 2.777 268 G HA2 -0.254 3.713 3.960 0.010 0.000 0.217 268 G HA3 -0.254 3.713 3.960 0.010 0.000 0.217 268 G C 0.983 175.745 174.900 -0.229 0.000 1.295 268 G CA 0.936 46.068 45.100 0.054 0.000 0.800 268 G HN 0.715 nan 8.290 nan 0.000 0.637 269 D N -1.418 118.916 120.400 -0.111 0.000 2.648 269 D HA 0.168 4.814 4.640 0.010 0.000 0.261 269 D C 1.017 177.067 176.300 -0.417 0.000 1.261 269 D CA 0.230 54.105 54.000 -0.208 0.000 1.011 269 D CB 0.462 41.271 40.800 0.015 0.000 1.092 269 D HN 0.234 nan 8.370 nan 0.000 0.417 270 F N -0.171 119.626 119.950 -0.255 0.000 2.859 270 F HA 0.217 4.750 4.527 0.010 0.000 0.324 270 F C 0.283 175.888 175.800 -0.326 0.000 1.158 270 F CA -0.390 57.354 58.000 -0.427 0.000 1.147 270 F CB 1.167 39.898 39.000 -0.448 0.000 1.137 270 F HN -0.343 nan 8.300 nan 0.000 0.516 271 K N 0.495 120.882 120.400 -0.021 0.000 2.352 271 K HA 0.478 4.804 4.320 0.010 0.000 0.240 271 K C -2.799 173.841 176.600 0.066 0.000 1.017 271 K CA -2.095 54.200 56.287 0.014 0.000 0.851 271 K CB 1.207 33.699 32.500 -0.013 0.000 1.261 271 K HN -0.301 nan 8.250 nan 0.000 0.451 272 P HA -0.001 nan 4.420 nan 0.000 0.265 272 P C -0.949 176.450 177.300 0.166 0.000 1.222 272 P CA 0.199 63.366 63.100 0.113 0.000 0.767 272 P CB -0.114 31.634 31.700 0.080 0.000 0.801 273 Y N 5.016 125.362 120.300 0.077 0.000 2.335 273 Y HA 0.551 5.107 4.550 0.011 0.000 0.323 273 Y C 0.017 175.975 175.900 0.096 0.000 1.224 273 Y CA -0.508 57.665 58.100 0.122 0.000 1.241 273 Y CB 1.118 39.707 38.460 0.215 0.000 1.235 273 Y HN 0.213 nan 8.280 nan 0.000 0.492 274 R N 5.147 125.165 120.500 -0.802 0.000 2.515 274 R HA 0.396 4.742 4.340 0.010 0.000 0.291 274 R C -2.931 172.866 176.300 -0.840 0.000 1.046 274 R CA -2.425 53.311 56.100 -0.605 0.000 0.914 274 R CB 1.330 31.479 30.300 -0.251 0.000 1.191 274 R HN 0.450 nan 8.270 nan 0.000 0.435 275 P HA 0.072 nan 4.420 nan 0.000 0.266 275 P C 0.435 177.648 177.300 -0.145 0.000 1.193 275 P CA 0.608 63.565 63.100 -0.239 0.000 0.770 275 P CB 0.644 32.321 31.700 -0.037 0.000 0.836 276 G N 0.462 109.240 108.800 -0.038 0.000 2.283 276 G HA2 -0.273 3.694 3.960 0.010 0.000 0.280 276 G HA3 -0.273 3.694 3.960 0.010 0.000 0.280 276 G C 0.167 175.046 174.900 -0.035 0.000 1.029 276 G CA 0.466 45.559 45.100 -0.011 0.000 0.840 276 G HN 0.803 nan 8.290 nan 0.000 0.505 277 Q N -0.788 118.971 119.800 -0.068 0.000 2.185 277 Q HA 0.811 5.157 4.340 0.010 0.000 0.225 277 Q C 1.482 177.497 176.000 0.025 0.000 0.983 277 Q CA 0.144 55.918 55.803 -0.048 0.000 0.950 277 Q CB 1.258 29.925 28.738 -0.118 0.000 1.176 277 Q HN 0.646 nan 8.270 nan 0.000 0.510 278 A N 1.254 124.104 122.820 0.049 0.000 1.858 278 A HA -0.084 4.242 4.320 0.010 0.000 0.215 278 A C 0.373 178.019 177.584 0.103 0.000 1.320 278 A CA 0.505 52.585 52.037 0.071 0.000 0.601 278 A CB -1.234 17.811 19.000 0.075 0.000 0.976 278 A HN 0.807 nan 8.150 nan 0.000 0.470 279 Y N 0.866 121.176 120.300 0.017 0.000 2.846 279 Y HA 0.169 4.725 4.550 0.010 0.000 0.352 279 Y C 0.260 176.176 175.900 0.026 0.000 1.298 279 Y CA 0.162 58.268 58.100 0.011 0.000 1.634 279 Y CB 0.070 38.533 38.460 0.006 0.000 1.214 279 Y HN 0.123 nan 8.280 nan 0.000 0.529 280 V N 10.673 130.280 119.914 -0.512 0.000 2.415 280 V HA 0.103 4.230 4.120 0.010 0.000 0.267 280 V C -1.687 173.907 176.094 -0.834 0.000 1.042 280 V CA -1.812 60.212 62.300 -0.460 0.000 1.000 280 V CB 0.276 31.883 31.823 -0.360 0.000 1.015 280 V HN 0.744 nan 8.190 nan 0.000 0.478 281 P HA 0.162 nan 4.420 nan 0.000 0.286 281 P C 0.312 177.212 177.300 -0.667 0.000 1.278 281 P CA 0.043 62.777 63.100 -0.610 0.000 0.785 281 P CB 0.434 31.659 31.700 -0.791 0.000 1.269 282 C N -5.538 113.392 119.300 -0.617 0.000 4.723 282 C HA 0.274 4.740 4.460 0.010 0.000 0.390 282 C C -0.597 174.023 174.990 -0.617 0.000 1.782 282 C CA -0.135 58.539 59.018 -0.573 0.000 1.895 282 C CB -0.847 26.652 27.740 -0.401 0.000 2.881 282 C HN 0.446 nan 8.230 nan 0.000 0.600 283 Y N 0.445 120.398 120.300 -0.578 0.000 2.422 283 Y HA 0.496 5.052 4.550 0.010 0.000 0.344 283 Y C -0.220 175.330 175.900 -0.583 0.000 1.097 283 Y CA -0.521 57.277 58.100 -0.503 0.000 1.307 283 Y CB 0.508 38.691 38.460 -0.462 0.000 1.102 283 Y HN 0.142 nan 8.280 nan 0.000 0.520 284 F N 4.498 124.223 119.950 -0.376 0.000 2.495 284 F HA 0.295 4.828 4.527 0.010 0.000 0.365 284 F C 0.359 175.922 175.800 -0.395 0.000 1.090 284 F CA -0.058 57.672 58.000 -0.450 0.000 1.235 284 F CB 0.591 39.233 39.000 -0.596 0.000 1.119 284 F HN 0.191 nan 8.300 nan 0.000 0.562 285 I N 4.529 125.065 120.570 -0.057 0.000 2.411 285 I HA 0.183 4.359 4.170 0.010 0.000 0.284 285 I C -0.469 175.700 176.117 0.087 0.000 1.012 285 I CA -0.446 60.797 61.300 -0.095 0.000 1.119 285 I CB 0.993 38.760 38.000 -0.389 0.000 1.261 285 I HN 0.580 nan 8.210 nan 0.000 0.448 286 H N 5.135 124.157 119.070 -0.080 0.000 2.652 286 H HA 0.321 4.883 4.556 0.011 0.000 0.298 286 H C -0.412 174.921 175.328 0.007 0.000 1.076 286 H CA -0.479 55.541 56.048 -0.046 0.000 1.360 286 H CB 2.870 32.703 29.762 0.118 0.000 1.421 286 H HN 0.326 nan 8.280 nan 0.000 0.464 287 V N 6.351 126.289 119.914 0.041 0.000 2.427 287 V HA 0.234 4.360 4.120 0.010 0.000 0.286 287 V C -1.114 174.957 176.094 -0.038 0.000 1.034 287 V CA -0.635 61.702 62.300 0.062 0.000 0.893 287 V CB 1.157 33.051 31.823 0.118 0.000 0.982 287 V HN 0.460 nan 8.190 nan 0.000 0.452 288 L N 7.037 128.232 121.223 -0.047 0.000 2.349 288 L HA 0.612 4.958 4.340 0.010 0.000 0.278 288 L C -0.061 176.645 176.870 -0.273 0.000 0.996 288 L CA -0.336 54.398 54.840 -0.177 0.000 0.825 288 L CB 1.733 43.649 42.059 -0.238 0.000 1.243 288 L HN 0.565 nan 8.230 nan 0.000 0.412 289 K N 4.251 124.490 120.400 -0.268 0.000 2.385 289 K HA 0.126 4.452 4.320 0.010 0.000 0.229 289 K C 0.000 176.441 176.600 -0.266 0.000 1.089 289 K CA -0.439 55.716 56.287 -0.221 0.000 1.060 289 K CB 0.248 32.674 32.500 -0.122 0.000 1.698 289 K HN 0.600 nan 8.250 nan 0.000 0.469 290 K N 1.872 122.037 120.400 -0.391 0.000 2.473 290 K HA -0.075 4.251 4.320 0.010 0.000 0.277 290 K C -0.286 176.254 176.600 -0.099 0.000 1.052 290 K CA 0.842 56.934 56.287 -0.326 0.000 1.114 290 K CB 0.118 32.578 32.500 -0.067 0.000 0.869 290 K HN 0.361 nan 8.250 nan 0.000 0.481 291 T N 1.834 116.352 114.554 -0.060 0.000 3.331 291 T HA 0.582 4.938 4.350 0.010 0.000 0.381 291 T C 0.049 174.763 174.700 0.023 0.000 1.656 291 T CA -0.102 61.993 62.100 -0.008 0.000 1.453 291 T CB 0.850 69.712 68.868 -0.010 0.000 1.066 291 T HN 0.812 nan 8.240 nan 0.000 0.655 292 G N 0.000 108.825 108.800 0.042 0.000 5.446 292 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 292 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 292 G CA 0.000 45.130 45.100 0.051 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925