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 2dh4_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKNKMEAKID ELINNDPVWS SQNESLISKP YNHILLKPGK NFRLNLIVQI DATA SEQUENCE NRVMNLPKDQ LAIVSQIVEL LHNSSLLIDD IEDNAPLRRG QTTSHLIFGV DATA SEQUENCE PSTINTANYM YFRAMQLVSQ LTTKEPLYHN LITIFNEELI NLHRGQGLDI DATA SEQUENCE YWRDFLPEII PTQEMYLNMV MNKTGGLFRL TLRLMEALSP SSHHGHSLVP DATA SEQUENCE FINLLGIIYQ IRDDYLNLKD FQMSSEKGFA EDITEGKLSF PIVHALNFTK DATA SEQUENCE TKGQTEQHNE ILRILLLRTS DKDIKLKLIQ ILEFDTNSLA YTKNFINQLV DATA SEQUENCE NMIKNDNENK YLPXXXXXXX XXXXXXDELL YIIDHLSEL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 0.000 0.000 1.109 2 T CA 0.000 62.100 62.100 0.000 0.000 1.349 2 T CB 0.000 68.868 68.868 0.000 0.000 0.612 3 K N 1.056 121.456 120.400 0.000 0.000 2.103 3 K HA 0.108 4.428 4.320 0.001 0.000 0.204 3 K C 2.046 178.646 176.600 0.000 0.000 1.052 3 K CA 1.048 57.335 56.287 0.000 0.000 0.945 3 K CB 0.071 32.571 32.500 0.000 0.000 0.722 3 K HN 0.365 nan 8.250 nan 0.000 0.443 4 N N 0.269 118.970 118.700 0.000 0.000 2.135 4 N HA -0.137 4.603 4.740 0.001 0.000 0.186 4 N C 1.608 177.118 175.510 0.000 0.000 1.027 4 N CA 1.071 54.121 53.050 0.000 0.000 0.849 4 N CB -0.071 38.416 38.487 0.000 0.000 1.002 4 N HN 0.027 nan 8.380 nan 0.000 0.425 5 K N 1.259 121.659 120.400 0.000 0.000 2.057 5 K HA 0.022 4.343 4.320 0.001 0.000 0.206 5 K C 2.035 178.636 176.600 0.001 0.000 1.050 5 K CA 0.672 56.959 56.287 0.000 0.000 0.935 5 K CB -0.269 32.231 32.500 0.000 0.000 0.715 5 K HN 0.014 nan 8.250 nan 0.000 0.439 6 M N 1.104 120.704 119.600 0.001 0.000 2.115 6 M HA -0.259 4.222 4.480 0.001 0.000 0.258 6 M C 2.035 178.335 176.300 0.001 0.000 1.071 6 M CA 2.204 57.505 55.300 0.001 0.000 1.100 6 M CB -0.666 31.935 32.600 0.001 0.000 1.292 6 M HN 0.379 nan 8.290 nan 0.000 0.415 7 E N -0.510 119.690 120.200 0.001 0.000 2.118 7 E HA -0.190 4.160 4.350 0.001 0.000 0.195 7 E C 1.759 178.359 176.600 0.001 0.000 0.992 7 E CA 1.475 57.875 56.400 0.001 0.000 0.804 7 E CB -0.084 29.617 29.700 0.000 0.000 0.741 7 E HN 0.619 nan 8.360 nan 0.000 0.458 8 A N 1.007 123.827 122.820 0.001 0.000 1.898 8 A HA -0.162 4.158 4.320 0.001 0.000 0.216 8 A C 2.016 179.601 177.584 0.001 0.000 1.181 8 A CA 1.544 53.582 52.037 0.001 0.000 0.620 8 A CB -0.256 18.744 19.000 0.001 0.000 0.819 8 A HN 0.149 nan 8.150 nan 0.000 0.442 9 K N -0.398 120.003 120.400 0.002 0.000 2.057 9 K HA -0.007 4.313 4.320 0.001 0.000 0.206 9 K C 1.732 178.334 176.600 0.003 0.000 1.050 9 K CA 1.151 57.439 56.287 0.002 0.000 0.935 9 K CB -0.211 32.290 32.500 0.002 0.000 0.715 9 K HN 0.343 nan 8.250 nan 0.000 0.439 10 I N 1.719 122.290 120.570 0.002 0.000 2.226 10 I HA -0.251 3.919 4.170 0.001 0.000 0.245 10 I C 2.031 178.150 176.117 0.002 0.000 1.100 10 I CA 1.614 62.915 61.300 0.002 0.000 1.374 10 I CB -0.923 37.078 38.000 0.002 0.000 1.057 10 I HN 0.236 nan 8.210 nan 0.000 0.413 11 D N 0.728 121.129 120.400 0.002 0.000 2.123 11 D HA -0.267 4.374 4.640 0.001 0.000 0.196 11 D C 2.223 178.524 176.300 0.002 0.000 0.992 11 D CA 1.461 55.462 54.000 0.001 0.000 0.833 11 D CB 0.051 40.852 40.800 0.001 0.000 0.954 11 D HN 0.373 nan 8.370 nan 0.000 0.455 12 E N -0.697 119.505 120.200 0.003 0.000 2.110 12 E HA -0.188 4.162 4.350 0.001 0.000 0.193 12 E C 2.120 178.723 176.600 0.005 0.000 0.988 12 E CA 0.573 56.975 56.400 0.004 0.000 0.804 12 E CB -0.153 29.549 29.700 0.004 0.000 0.745 12 E HN 0.308 nan 8.360 nan 0.000 0.458 13 L N 1.695 122.921 121.223 0.006 0.000 1.994 13 L HA -0.163 4.177 4.340 0.001 0.000 0.208 13 L C 2.431 179.305 176.870 0.006 0.000 1.071 13 L CA 1.949 56.793 54.840 0.008 0.000 0.745 13 L CB -0.533 41.530 42.059 0.007 0.000 0.892 13 L HN 0.417 nan 8.230 nan 0.000 0.431 14 I N -3.242 117.330 120.570 0.003 0.000 2.916 14 I HA -0.115 4.056 4.170 0.001 0.000 0.267 14 I C 1.247 177.364 176.117 0.001 0.000 1.263 14 I CA 1.202 62.503 61.300 0.001 0.000 1.471 14 I CB -0.655 37.345 38.000 -0.000 0.000 1.089 14 I HN 0.300 nan 8.210 nan 0.000 0.468 15 N N 1.616 120.317 118.700 0.002 0.000 2.270 15 N HA 0.158 4.898 4.740 0.001 0.000 0.198 15 N C -0.262 175.250 175.510 0.003 0.000 1.117 15 N CA 0.133 53.184 53.050 0.001 0.000 0.845 15 N CB 0.159 38.646 38.487 0.001 0.000 0.980 15 N HN 0.518 nan 8.380 nan 0.000 0.486 16 N N 0.378 119.080 118.700 0.005 0.000 2.453 16 N HA 0.181 4.921 4.740 0.001 0.000 0.290 16 N C -0.947 174.568 175.510 0.009 0.000 1.250 16 N CA -0.483 52.572 53.050 0.008 0.000 0.815 16 N CB 1.639 40.133 38.487 0.011 0.000 1.381 16 N HN -0.101 nan 8.380 nan 0.000 0.510 17 D N 1.317 121.724 120.400 0.012 0.000 2.382 17 D HA 0.175 4.816 4.640 0.001 0.000 0.240 17 D C -1.829 174.484 176.300 0.023 0.000 1.146 17 D CA -0.422 53.586 54.000 0.012 0.000 0.897 17 D CB 0.191 41.001 40.800 0.017 0.000 1.197 17 D HN 0.254 nan 8.370 nan 0.000 0.432 18 P HA 0.018 nan 4.420 nan 0.000 0.268 18 P C -0.379 176.971 177.300 0.083 0.000 1.205 18 P CA -0.253 62.869 63.100 0.037 0.000 0.771 18 P CB 0.532 32.236 31.700 0.007 0.000 0.858 19 V N 4.672 124.647 119.914 0.102 0.000 2.555 19 V HA 0.184 4.305 4.120 0.001 0.000 0.286 19 V C 0.055 176.304 176.094 0.258 0.000 1.044 19 V CA 0.070 62.447 62.300 0.129 0.000 1.026 19 V CB 0.398 32.266 31.823 0.076 0.000 0.981 19 V HN 0.659 nan 8.190 nan 0.000 0.480 20 W N 5.313 126.604 121.300 -0.014 0.000 3.036 20 W HA 0.456 5.116 4.660 0.000 0.000 0.337 20 W C -0.180 176.335 176.519 -0.007 0.000 1.055 20 W CA -0.691 56.645 57.345 -0.016 0.000 1.248 20 W CB 2.244 31.693 29.460 -0.017 0.000 1.335 20 W HN 0.676 nan 8.180 nan 0.000 0.446 21 S N 1.597 117.012 115.700 -0.475 0.000 2.672 21 S HA 0.283 4.753 4.470 0.001 0.000 0.276 21 S C 1.147 175.469 174.600 -0.464 0.000 1.207 21 S CA 0.106 58.084 58.200 -0.370 0.000 1.002 21 S CB 1.755 64.774 63.200 -0.301 0.000 0.998 21 S HN 0.513 nan 8.310 nan 0.000 0.542 22 S N 0.667 116.233 115.700 -0.223 0.000 2.423 22 S HA -0.151 4.319 4.470 0.001 0.000 0.231 22 S C 1.542 176.028 174.600 -0.190 0.000 1.014 22 S CA 0.752 58.863 58.200 -0.149 0.000 0.965 22 S CB -0.669 62.495 63.200 -0.059 0.000 0.785 22 S HN 0.683 nan 8.310 nan 0.000 0.495 23 Q N 2.216 121.883 119.800 -0.221 0.000 2.050 23 Q HA 0.059 4.399 4.340 0.001 0.000 0.202 23 Q C 2.100 177.931 176.000 -0.281 0.000 0.980 23 Q CA 1.547 57.234 55.803 -0.193 0.000 0.840 23 Q CB -0.656 27.982 28.738 -0.166 0.000 0.898 23 Q HN 0.521 nan 8.270 nan 0.000 0.424 24 N N 0.475 118.857 118.700 -0.530 0.000 2.043 24 N HA -0.206 4.534 4.740 0.001 0.000 0.193 24 N C 1.712 176.903 175.510 -0.531 0.000 1.037 24 N CA 1.491 54.039 53.050 -0.837 0.000 0.851 24 N CB -0.374 36.913 38.487 -1.999 0.000 1.027 24 N HN 0.271 nan 8.380 nan 0.000 0.422 25 E N 0.885 120.818 120.200 -0.444 0.000 2.097 25 E HA -0.085 4.265 4.350 0.001 0.000 0.196 25 E C 1.781 178.451 176.600 0.117 0.000 1.000 25 E CA 1.555 58.052 56.400 0.162 0.000 0.804 25 E CB -0.221 29.614 29.700 0.225 0.000 0.740 25 E HN 0.230 nan 8.360 nan 0.000 0.454 26 S N 0.005 115.706 115.700 0.002 0.000 2.368 26 S HA -0.063 4.407 4.470 0.001 0.000 0.224 26 S C 1.950 176.557 174.600 0.012 0.000 1.029 26 S CA 1.024 59.237 58.200 0.020 0.000 0.988 26 S CB -0.304 62.893 63.200 -0.005 0.000 0.838 26 S HN 0.251 nan 8.310 nan 0.000 0.462 27 L N 1.619 122.829 121.223 -0.021 0.000 2.012 27 L HA -0.109 4.231 4.340 0.001 0.000 0.210 27 L C 2.358 179.234 176.870 0.011 0.000 1.073 27 L CA 1.437 56.270 54.840 -0.012 0.000 0.748 27 L CB -0.775 41.265 42.059 -0.032 0.000 0.891 27 L HN 0.431 nan 8.230 nan 0.000 0.431 28 I N -4.163 116.448 120.570 0.069 0.000 3.444 28 I HA -0.050 4.120 4.170 0.001 0.000 0.287 28 I C 1.744 177.912 176.117 0.086 0.000 1.302 28 I CA 0.694 62.046 61.300 0.086 0.000 1.368 28 I CB -0.092 37.990 38.000 0.137 0.000 1.048 28 I HN 0.020 nan 8.210 nan 0.000 0.487 29 S N 0.828 116.579 115.700 0.085 0.000 2.548 29 S HA 0.120 4.590 4.470 0.001 0.000 0.215 29 S C 1.644 176.240 174.600 -0.007 0.000 0.976 29 S CA -0.048 58.214 58.200 0.103 0.000 0.908 29 S CB -0.021 63.263 63.200 0.139 0.000 0.781 29 S HN 0.450 nan 8.310 nan 0.000 0.519 30 K N 1.807 122.104 120.400 -0.172 0.000 2.034 30 K HA -0.150 4.171 4.320 0.001 0.000 0.214 30 K C -1.000 175.181 176.600 -0.698 0.000 1.051 30 K CA 1.765 57.778 56.287 -0.456 0.000 0.931 30 K CB -1.212 30.847 32.500 -0.735 0.000 0.715 30 K HN 0.261 nan 8.250 nan 0.000 0.446 31 P HA -0.174 nan 4.420 nan 0.000 0.218 31 P C 0.920 178.212 177.300 -0.013 0.000 1.148 31 P CA 1.111 63.997 63.100 -0.356 0.000 0.822 31 P CB 0.011 31.640 31.700 -0.117 0.000 0.784 32 Y N 0.515 120.771 120.300 -0.074 0.000 2.243 32 Y HA -0.094 4.457 4.550 0.000 0.000 0.293 32 Y C 1.967 177.876 175.900 0.016 0.000 1.124 32 Y CA 1.400 59.495 58.100 -0.009 0.000 1.159 32 Y CB -0.722 37.734 38.460 -0.008 0.000 1.008 32 Y HN -0.144 nan 8.280 nan 0.000 0.527 33 N N -0.706 118.036 118.700 0.069 0.000 2.223 33 N HA -0.228 4.512 4.740 0.001 0.000 0.185 33 N C 1.963 177.484 175.510 0.018 0.000 1.016 33 N CA 1.538 54.612 53.050 0.039 0.000 0.863 33 N CB -0.773 37.758 38.487 0.074 0.000 0.983 33 N HN 0.547 nan 8.380 nan 0.000 0.429 34 H N 0.719 119.781 119.070 -0.014 0.000 2.353 34 H HA 0.026 4.582 4.556 0.001 0.000 0.300 34 H C 1.975 177.293 175.328 -0.017 0.000 1.090 34 H CA 0.922 57.008 56.048 0.063 0.000 1.327 34 H CB -0.186 29.738 29.762 0.269 0.000 1.383 34 H HN 0.163 nan 8.280 nan 0.000 0.508 35 I N 0.893 121.402 120.570 -0.102 0.000 2.830 35 I HA -0.173 3.997 4.170 0.001 0.000 0.263 35 I C 1.889 177.855 176.117 -0.250 0.000 1.230 35 I CA 0.309 61.490 61.300 -0.197 0.000 1.480 35 I CB -0.035 37.885 38.000 -0.134 0.000 1.095 35 I HN 0.250 nan 8.210 nan 0.000 0.455 36 L N 0.220 121.275 121.223 -0.279 0.000 2.362 36 L HA -0.164 4.176 4.340 0.001 0.000 0.219 36 L C 2.099 178.895 176.870 -0.123 0.000 1.134 36 L CA 0.746 55.464 54.840 -0.203 0.000 0.807 36 L CB -0.309 41.654 42.059 -0.160 0.000 0.927 36 L HN 0.304 nan 8.230 nan 0.000 0.447 37 L N -0.499 120.634 121.223 -0.151 0.000 2.551 37 L HA -0.065 4.275 4.340 0.001 0.000 0.228 37 L C 0.831 177.642 176.870 -0.098 0.000 1.153 37 L CA 0.542 55.311 54.840 -0.118 0.000 0.851 37 L CB -0.540 41.424 42.059 -0.158 0.000 0.959 37 L HN 0.176 nan 8.230 nan 0.000 0.451 38 K N 1.751 122.089 120.400 -0.103 0.000 2.249 38 K HA 0.315 4.635 4.320 0.001 0.000 0.280 38 K C -2.085 174.512 176.600 -0.005 0.000 1.033 38 K CA -1.473 54.782 56.287 -0.053 0.000 0.946 38 K CB 0.992 33.461 32.500 -0.053 0.000 1.005 38 K HN -0.095 nan 8.250 nan 0.000 0.469 39 P HA 0.274 nan 4.420 nan 0.000 0.301 39 P C 0.301 177.657 177.300 0.094 0.000 1.309 39 P CA -0.249 62.888 63.100 0.061 0.000 0.782 39 P CB 0.998 32.740 31.700 0.071 0.000 1.282 40 G N -0.681 108.211 108.800 0.154 0.000 2.211 40 G HA2 -0.213 3.747 3.960 0.001 0.000 0.201 40 G HA3 -0.213 3.747 3.960 0.001 0.000 0.201 40 G C 1.068 176.088 174.900 0.200 0.000 0.997 40 G CA 0.414 45.637 45.100 0.205 0.000 0.652 40 G HN 0.620 nan 8.290 nan 0.000 0.500 41 K N 0.550 121.026 120.400 0.126 0.000 2.147 41 K HA -0.033 4.287 4.320 0.001 0.000 0.205 41 K C 2.158 178.790 176.600 0.053 0.000 1.049 41 K CA 1.529 57.859 56.287 0.072 0.000 0.936 41 K CB -0.203 32.328 32.500 0.052 0.000 0.722 41 K HN 0.384 nan 8.250 nan 0.000 0.446 42 N N -0.182 118.552 118.700 0.056 0.000 2.300 42 N HA -0.089 4.652 4.740 0.001 0.000 0.179 42 N C 1.562 177.018 175.510 -0.091 0.000 1.016 42 N CA 0.946 53.970 53.050 -0.043 0.000 0.876 42 N CB -0.132 38.293 38.487 -0.103 0.000 0.979 42 N HN 0.135 nan 8.380 nan 0.000 0.432 43 F N 1.786 121.724 119.950 -0.020 0.000 2.146 43 F HA 0.013 4.540 4.527 0.001 0.000 0.298 43 F C 2.566 178.338 175.800 -0.047 0.000 1.096 43 F CA 0.955 58.940 58.000 -0.026 0.000 1.275 43 F CB -0.086 38.894 39.000 -0.034 0.000 1.008 43 F HN -0.091 nan 8.300 nan 0.000 0.480 44 R N -0.205 120.356 120.500 0.102 0.000 2.073 44 R HA -0.174 4.167 4.340 0.001 0.000 0.234 44 R C 2.158 178.434 176.300 -0.040 0.000 1.134 44 R CA 1.466 57.540 56.100 -0.044 0.000 0.952 44 R CB -0.866 29.349 30.300 -0.143 0.000 0.850 44 R HN 0.239 nan 8.270 nan 0.000 0.433 45 L N 1.518 122.728 121.223 -0.023 0.000 2.083 45 L HA -0.193 4.147 4.340 0.001 0.000 0.209 45 L C 1.820 178.679 176.870 -0.020 0.000 1.083 45 L CA 1.922 56.747 54.840 -0.025 0.000 0.752 45 L CB -0.636 41.408 42.059 -0.024 0.000 0.899 45 L HN 0.104 nan 8.230 nan 0.000 0.433 46 N N -0.808 117.881 118.700 -0.019 0.000 2.166 46 N HA -0.238 4.502 4.740 0.001 0.000 0.186 46 N C 1.781 177.314 175.510 0.039 0.000 1.019 46 N CA 1.644 54.693 53.050 -0.002 0.000 0.856 46 N CB -0.345 38.134 38.487 -0.012 0.000 0.993 46 N HN 0.383 nan 8.380 nan 0.000 0.426 47 L N 0.483 121.734 121.223 0.047 0.000 2.093 47 L HA 0.092 4.432 4.340 0.001 0.000 0.208 47 L C 1.848 178.737 176.870 0.032 0.000 1.085 47 L CA 1.346 56.223 54.840 0.061 0.000 0.755 47 L CB -0.494 41.589 42.059 0.040 0.000 0.904 47 L HN 0.302 nan 8.230 nan 0.000 0.435 48 I N -1.864 118.704 120.570 -0.003 0.000 2.202 48 I HA -0.260 3.910 4.170 0.001 0.000 0.242 48 I C 2.351 178.467 176.117 -0.001 0.000 1.091 48 I CA 1.073 62.367 61.300 -0.010 0.000 1.368 48 I CB -0.462 37.522 38.000 -0.027 0.000 1.058 48 I HN 0.040 nan 8.210 nan 0.000 0.410 49 V N 0.570 120.483 119.914 -0.001 0.000 2.392 49 V HA -0.272 3.848 4.120 0.001 0.000 0.249 49 V C 2.562 178.659 176.094 0.005 0.000 1.059 49 V CA 1.670 63.968 62.300 -0.003 0.000 1.051 49 V CB -0.600 31.217 31.823 -0.010 0.000 0.658 49 V HN 0.459 nan 8.190 nan 0.000 0.455 50 Q N -0.686 119.128 119.800 0.023 0.000 2.079 50 Q HA -0.036 4.305 4.340 0.001 0.000 0.200 50 Q C 2.215 178.230 176.000 0.025 0.000 0.974 50 Q CA 1.561 57.383 55.803 0.032 0.000 0.840 50 Q CB -0.297 28.482 28.738 0.068 0.000 0.898 50 Q HN 0.587 nan 8.270 nan 0.000 0.430 51 I N 1.122 121.712 120.570 0.032 0.000 2.394 51 I HA -0.236 3.934 4.170 0.001 0.000 0.251 51 I C 2.119 178.228 176.117 -0.013 0.000 1.136 51 I CA 0.724 62.037 61.300 0.022 0.000 1.425 51 I CB -0.310 37.716 38.000 0.042 0.000 1.079 51 I HN 0.283 nan 8.210 nan 0.000 0.425 52 N N 1.035 119.727 118.700 -0.014 0.000 2.520 52 N HA -0.145 4.596 4.740 0.001 0.000 0.185 52 N C 1.805 177.299 175.510 -0.026 0.000 1.068 52 N CA 0.399 53.432 53.050 -0.027 0.000 0.911 52 N CB 0.138 38.613 38.487 -0.021 0.000 0.961 52 N HN 0.331 nan 8.380 nan 0.000 0.446 53 R N -0.399 120.090 120.500 -0.018 0.000 2.189 53 R HA -0.006 4.334 4.340 0.001 0.000 0.223 53 R C 1.883 178.171 176.300 -0.019 0.000 1.092 53 R CA 0.622 56.712 56.100 -0.015 0.000 0.989 53 R CB 0.201 30.494 30.300 -0.011 0.000 0.876 53 R HN 0.093 nan 8.270 nan 0.000 0.457 54 V N -0.037 119.859 119.914 -0.030 0.000 2.685 54 V HA -0.048 4.072 4.120 0.001 0.000 0.244 54 V C 1.812 177.865 176.094 -0.069 0.000 1.054 54 V CA 1.024 63.304 62.300 -0.032 0.000 1.076 54 V CB 0.093 31.892 31.823 -0.039 0.000 0.725 54 V HN 0.228 nan 8.190 nan 0.000 0.467 55 M N -0.692 118.840 119.600 -0.115 0.000 2.435 55 M HA 0.210 4.690 4.480 0.001 0.000 0.265 55 M C 0.566 176.809 176.300 -0.095 0.000 1.104 55 M CA 0.394 55.584 55.300 -0.183 0.000 1.140 55 M CB -0.820 31.666 32.600 -0.190 0.000 1.372 55 M HN 0.379 nan 8.290 nan 0.000 0.456 56 N N 2.090 120.759 118.700 -0.051 0.000 2.725 56 N HA -0.145 4.595 4.740 0.001 0.000 0.251 56 N C -0.828 174.668 175.510 -0.023 0.000 1.031 56 N CA 0.460 53.494 53.050 -0.026 0.000 0.720 56 N CB -1.800 36.681 38.487 -0.010 0.000 0.930 56 N HN 0.408 nan 8.380 nan 0.000 0.543 57 L N 0.800 122.006 121.223 -0.028 0.000 2.371 57 L HA 0.385 4.725 4.340 0.001 0.000 0.272 57 L C -1.325 175.539 176.870 -0.011 0.000 1.124 57 L CA -1.443 53.386 54.840 -0.019 0.000 0.816 57 L CB 0.265 42.312 42.059 -0.019 0.000 1.129 57 L HN -0.099 nan 8.230 nan 0.000 0.448 58 P HA 0.045 nan 4.420 nan 0.000 0.269 58 P C -0.023 177.274 177.300 -0.004 0.000 1.215 58 P CA -0.237 62.861 63.100 -0.003 0.000 0.780 58 P CB 0.916 32.616 31.700 0.000 0.000 0.898 59 K N 0.936 121.334 120.400 -0.004 0.000 2.074 59 K HA -0.188 4.132 4.320 0.001 0.000 0.209 59 K C 1.395 177.994 176.600 -0.002 0.000 1.048 59 K CA 1.934 58.219 56.287 -0.004 0.000 0.926 59 K CB -0.308 32.190 32.500 -0.005 0.000 0.713 59 K HN 0.461 nan 8.250 nan 0.000 0.444 60 D N 0.514 120.914 120.400 0.000 0.000 2.117 60 D HA -0.186 4.454 4.640 0.001 0.000 0.197 60 D C 1.946 178.249 176.300 0.004 0.000 0.987 60 D CA 1.134 55.135 54.000 0.002 0.000 0.829 60 D CB -0.186 40.615 40.800 0.003 0.000 0.961 60 D HN 0.260 nan 8.370 nan 0.000 0.460 61 Q N -0.325 119.477 119.800 0.004 0.000 2.079 61 Q HA -0.111 4.229 4.340 0.001 0.000 0.200 61 Q C 2.184 178.186 176.000 0.004 0.000 0.974 61 Q CA 0.567 56.373 55.803 0.006 0.000 0.840 61 Q CB -0.095 28.647 28.738 0.006 0.000 0.898 61 Q HN 0.144 nan 8.270 nan 0.000 0.430 62 L N 0.354 121.577 121.223 -0.001 0.000 2.083 62 L HA -0.120 4.220 4.340 0.001 0.000 0.209 62 L C 2.137 179.007 176.870 0.000 0.000 1.083 62 L CA 2.016 56.854 54.840 -0.003 0.000 0.752 62 L CB -0.628 41.426 42.059 -0.008 0.000 0.899 62 L HN 0.206 nan 8.230 nan 0.000 0.433 63 A N -0.508 122.313 122.820 0.002 0.000 1.972 63 A HA -0.177 4.144 4.320 0.001 0.000 0.219 63 A C 2.241 179.831 177.584 0.010 0.000 1.169 63 A CA 2.041 54.081 52.037 0.005 0.000 0.635 63 A CB -0.811 18.192 19.000 0.005 0.000 0.810 63 A HN 0.518 nan 8.150 nan 0.000 0.446 64 I N -0.819 119.758 120.570 0.011 0.000 2.286 64 I HA -0.165 4.005 4.170 0.001 0.000 0.245 64 I C 2.310 178.439 176.117 0.020 0.000 1.104 64 I CA 0.769 62.078 61.300 0.015 0.000 1.397 64 I CB -0.293 37.716 38.000 0.014 0.000 1.072 64 I HN 0.132 nan 8.210 nan 0.000 0.417 65 V N 0.005 119.929 119.914 0.017 0.000 2.332 65 V HA -0.337 3.783 4.120 0.001 0.000 0.248 65 V C 2.622 178.726 176.094 0.018 0.000 1.055 65 V CA 2.301 64.613 62.300 0.020 0.000 1.038 65 V CB -0.594 31.235 31.823 0.009 0.000 0.651 65 V HN 0.426 nan 8.190 nan 0.000 0.450 66 S N -1.094 114.612 115.700 0.010 0.000 2.370 66 S HA -0.287 4.183 4.470 0.001 0.000 0.226 66 S C 2.042 176.657 174.600 0.025 0.000 1.033 66 S CA 1.997 60.201 58.200 0.007 0.000 1.011 66 S CB -0.211 62.991 63.200 0.003 0.000 0.852 66 S HN 0.706 nan 8.310 nan 0.000 0.457 67 Q N 0.051 119.869 119.800 0.031 0.000 2.124 67 Q HA -0.040 4.300 4.340 0.001 0.000 0.202 67 Q C 2.147 178.181 176.000 0.057 0.000 0.977 67 Q CA 1.577 57.406 55.803 0.043 0.000 0.850 67 Q CB -0.247 28.510 28.738 0.031 0.000 0.901 67 Q HN 0.583 nan 8.270 nan 0.000 0.429 68 I N -0.343 120.262 120.570 0.059 0.000 2.179 68 I HA -0.266 3.904 4.170 0.001 0.000 0.242 68 I C 2.213 178.391 176.117 0.101 0.000 1.088 68 I CA 0.813 62.169 61.300 0.093 0.000 1.357 68 I CB -0.318 37.750 38.000 0.112 0.000 1.051 68 I HN 0.041 nan 8.210 nan 0.000 0.409 69 V N 0.729 120.681 119.914 0.064 0.000 2.287 69 V HA -0.276 3.844 4.120 0.001 0.000 0.248 69 V C 2.567 178.707 176.094 0.076 0.000 1.053 69 V CA 1.852 64.173 62.300 0.036 0.000 1.027 69 V CB -0.557 31.250 31.823 -0.026 0.000 0.646 69 V HN 0.409 nan 8.190 nan 0.000 0.447 70 E N -0.281 119.971 120.200 0.087 0.000 2.072 70 E HA -0.159 4.192 4.350 0.001 0.000 0.191 70 E C 2.204 178.932 176.600 0.213 0.000 0.985 70 E CA 1.106 57.591 56.400 0.142 0.000 0.801 70 E CB -0.339 29.435 29.700 0.123 0.000 0.750 70 E HN 0.515 nan 8.360 nan 0.000 0.452 71 L N 0.370 121.704 121.223 0.185 0.000 2.017 71 L HA -0.182 4.159 4.340 0.001 0.000 0.208 71 L C 2.580 179.563 176.870 0.188 0.000 1.073 71 L CA 0.912 55.862 54.840 0.183 0.000 0.745 71 L CB -0.367 41.720 42.059 0.047 0.000 0.894 71 L HN 0.109 nan 8.230 nan 0.000 0.432 72 L N -1.428 119.906 121.223 0.185 0.000 2.027 72 L HA -0.244 4.097 4.340 0.001 0.000 0.206 72 L C 2.671 179.665 176.870 0.207 0.000 1.074 72 L CA 1.168 56.140 54.840 0.220 0.000 0.745 72 L CB -0.749 41.380 42.059 0.117 0.000 0.898 72 L HN 0.314 nan 8.230 nan 0.000 0.433 73 H N 0.756 119.864 119.070 0.063 0.000 2.290 73 H HA -0.175 4.381 4.556 0.001 0.000 0.298 73 H C 2.155 177.513 175.328 0.050 0.000 1.087 73 H CA 2.120 58.184 56.048 0.028 0.000 1.291 73 H CB -0.008 29.744 29.762 -0.017 0.000 1.369 73 H HN 0.200 nan 8.280 nan 0.000 0.492 74 N N -0.184 118.527 118.700 0.018 0.000 2.166 74 N HA -0.120 4.620 4.740 0.001 0.000 0.186 74 N C 2.112 177.605 175.510 -0.028 0.000 1.019 74 N CA 1.329 54.337 53.050 -0.069 0.000 0.856 74 N CB -0.404 38.066 38.487 -0.027 0.000 0.993 74 N HN 0.302 nan 8.380 nan 0.000 0.426 75 S N 0.532 116.255 115.700 0.039 0.000 2.368 75 S HA -0.046 4.424 4.470 0.001 0.000 0.225 75 S C 2.161 176.692 174.600 -0.116 0.000 1.030 75 S CA 0.903 59.024 58.200 -0.133 0.000 0.999 75 S CB -0.201 62.686 63.200 -0.521 0.000 0.844 75 S HN 0.306 nan 8.310 nan 0.000 0.459 76 S N 1.672 117.381 115.700 0.015 0.000 2.383 76 S HA -0.010 4.460 4.470 0.001 0.000 0.229 76 S C 1.761 176.341 174.600 -0.034 0.000 1.030 76 S CA 1.005 59.235 58.200 0.050 0.000 1.002 76 S CB -0.418 62.807 63.200 0.042 0.000 0.829 76 S HN 0.390 nan 8.310 nan 0.000 0.467 77 L N 0.708 121.864 121.223 -0.112 0.000 2.109 77 L HA -0.020 4.321 4.340 0.001 0.000 0.207 77 L C 2.205 179.059 176.870 -0.026 0.000 1.086 77 L CA 0.814 55.596 54.840 -0.098 0.000 0.760 77 L CB -0.638 41.313 42.059 -0.180 0.000 0.910 77 L HN 0.274 nan 8.230 nan 0.000 0.437 78 L N -0.384 120.829 121.223 -0.017 0.000 2.046 78 L HA -0.236 4.104 4.340 0.001 0.000 0.208 78 L C 2.587 179.482 176.870 0.041 0.000 1.077 78 L CA 1.049 55.913 54.840 0.040 0.000 0.747 78 L CB -0.398 41.687 42.059 0.042 0.000 0.896 78 L HN 0.230 nan 8.230 nan 0.000 0.432 79 I N -0.059 120.518 120.570 0.011 0.000 2.252 79 I HA -0.268 3.902 4.170 0.001 0.000 0.245 79 I C 2.196 178.312 176.117 -0.001 0.000 1.102 79 I CA 1.571 62.881 61.300 0.016 0.000 1.385 79 I CB -1.036 36.999 38.000 0.057 0.000 1.064 79 I HN 0.316 nan 8.210 nan 0.000 0.414 80 D N 0.929 121.329 120.400 0.000 0.000 2.144 80 D HA -0.212 4.428 4.640 0.001 0.000 0.199 80 D C 1.652 177.948 176.300 -0.007 0.000 0.984 80 D CA 1.233 55.229 54.000 -0.007 0.000 0.834 80 D CB 0.162 40.960 40.800 -0.003 0.000 0.955 80 D HN 0.177 nan 8.370 nan 0.000 0.465 81 D N -0.335 120.077 120.400 0.020 0.000 2.178 81 D HA -0.089 4.551 4.640 0.001 0.000 0.202 81 D C 2.150 178.405 176.300 -0.076 0.000 0.974 81 D CA 0.542 54.580 54.000 0.062 0.000 0.841 81 D CB -0.089 40.815 40.800 0.173 0.000 0.953 81 D HN 0.398 nan 8.370 nan 0.000 0.478 82 I N 0.970 121.399 120.570 -0.235 0.000 2.252 82 I HA -0.198 3.973 4.170 0.001 0.000 0.245 82 I C 2.179 178.143 176.117 -0.255 0.000 1.102 82 I CA 1.006 61.987 61.300 -0.531 0.000 1.385 82 I CB -0.133 37.673 38.000 -0.322 0.000 1.064 82 I HN -0.078 nan 8.210 nan 0.000 0.414 83 E N 0.547 120.672 120.200 -0.125 0.000 2.204 83 E HA -0.216 4.134 4.350 0.001 0.000 0.195 83 E C 0.963 177.526 176.600 -0.062 0.000 0.990 83 E CA 1.106 57.463 56.400 -0.071 0.000 0.821 83 E CB 0.022 29.702 29.700 -0.033 0.000 0.750 83 E HN 0.457 nan 8.360 nan 0.000 0.477 84 D N -0.318 120.049 120.400 -0.055 0.000 2.349 84 D HA -0.006 4.634 4.640 0.001 0.000 0.214 84 D C -0.000 176.280 176.300 -0.033 0.000 1.063 84 D CA 0.051 54.032 54.000 -0.033 0.000 0.847 84 D CB -0.036 40.759 40.800 -0.008 0.000 0.933 84 D HN 0.097 nan 8.370 nan 0.000 0.513 85 N N 0.253 118.919 118.700 -0.057 0.000 2.740 85 N HA -0.218 4.523 4.740 0.001 0.000 0.248 85 N C -0.554 174.989 175.510 0.055 0.000 1.062 85 N CA 0.182 53.224 53.050 -0.014 0.000 0.704 85 N CB -0.568 37.905 38.487 -0.022 0.000 0.968 85 N HN 0.158 nan 8.380 nan 0.000 0.547 86 A N 0.881 123.761 122.820 0.099 0.000 2.366 86 A HA 0.404 4.724 4.320 0.001 0.000 0.272 86 A C -0.849 176.763 177.584 0.047 0.000 1.135 86 A CA -1.011 51.059 52.037 0.055 0.000 0.804 86 A CB 0.656 19.681 19.000 0.041 0.000 1.064 86 A HN 0.277 nan 8.150 nan 0.000 0.499 87 P HA 0.110 nan 4.420 nan 0.000 0.230 87 P C -0.094 177.115 177.300 -0.153 0.000 1.168 87 P CA 0.747 63.769 63.100 -0.129 0.000 0.793 87 P CB 0.233 31.839 31.700 -0.156 0.000 0.851 88 L N -1.126 120.002 121.223 -0.158 0.000 2.376 88 L HA 0.637 4.977 4.340 0.001 0.000 0.258 88 L C -0.281 176.558 176.870 -0.052 0.000 1.013 88 L CA -1.164 53.604 54.840 -0.119 0.000 0.822 88 L CB 2.561 44.504 42.059 -0.193 0.000 1.388 88 L HN -0.329 nan 8.230 nan 0.000 0.413 89 R N 1.964 122.462 120.500 -0.004 0.000 2.518 89 R HA 0.451 4.791 4.340 0.001 0.000 0.296 89 R C -0.993 175.324 176.300 0.028 0.000 1.080 89 R CA -0.609 55.503 56.100 0.020 0.000 0.922 89 R CB 0.672 30.988 30.300 0.027 0.000 1.184 89 R HN 0.490 nan 8.270 nan 0.000 0.445 90 R N 3.513 124.043 120.500 0.049 0.000 3.264 90 R HA -0.181 4.159 4.340 0.001 0.000 0.251 90 R C 0.630 176.965 176.300 0.057 0.000 0.971 90 R CA 1.113 57.245 56.100 0.054 0.000 0.658 90 R CB -2.217 28.102 30.300 0.033 0.000 1.095 90 R HN 1.305 nan 8.270 nan 0.000 0.443 91 G N -1.043 107.811 108.800 0.091 0.000 2.228 91 G HA2 -0.413 3.547 3.960 0.001 0.000 0.270 91 G HA3 -0.413 3.547 3.960 0.001 0.000 0.270 91 G C 0.171 175.107 174.900 0.059 0.000 0.976 91 G CA 1.173 46.333 45.100 0.099 0.000 0.636 91 G HN 0.550 nan 8.290 nan 0.000 0.542 92 Q N 0.499 120.320 119.800 0.034 0.000 2.297 92 Q HA 0.686 5.027 4.340 0.001 0.000 0.268 92 Q C 0.357 176.386 176.000 0.047 0.000 1.045 92 Q CA -0.058 55.766 55.803 0.036 0.000 0.861 92 Q CB 1.048 29.788 28.738 0.003 0.000 1.344 92 Q HN 0.184 nan 8.270 nan 0.000 0.452 93 T N 2.186 116.777 114.554 0.063 0.000 2.902 93 T HA 0.101 4.452 4.350 0.001 0.000 0.301 93 T C -0.183 174.549 174.700 0.052 0.000 1.012 93 T CA 0.208 62.307 62.100 -0.001 0.000 1.151 93 T CB 0.144 68.976 68.868 -0.059 0.000 0.946 93 T HN 0.564 nan 8.240 nan 0.000 0.542 94 T N 3.638 118.144 114.554 -0.081 0.000 2.940 94 T HA 0.025 4.375 4.350 0.001 0.000 0.309 94 T C 1.671 176.252 174.700 -0.197 0.000 1.056 94 T CA -0.281 61.760 62.100 -0.098 0.000 1.137 94 T CB 0.596 69.317 68.868 -0.245 0.000 0.976 94 T HN 0.625 nan 8.240 nan 0.000 0.547 95 S N 2.101 117.797 115.700 -0.007 0.000 2.387 95 S HA -0.203 4.268 4.470 0.001 0.000 0.230 95 S C 1.840 176.449 174.600 0.015 0.000 1.035 95 S CA 1.874 60.082 58.200 0.013 0.000 1.014 95 S CB -0.472 62.895 63.200 0.278 0.000 0.836 95 S HN 0.986 nan 8.310 nan 0.000 0.466 96 H N 0.534 119.635 119.070 0.052 0.000 2.491 96 H HA 0.168 4.724 4.556 0.000 0.000 0.290 96 H C 1.644 176.959 175.328 -0.021 0.000 1.050 96 H CA 0.900 56.972 56.048 0.040 0.000 1.309 96 H CB -0.449 29.331 29.762 0.031 0.000 1.392 96 H HN 0.299 nan 8.280 nan 0.000 0.554 97 L N -0.177 120.766 121.223 -0.466 0.000 2.341 97 L HA 0.056 4.397 4.340 0.001 0.000 0.214 97 L C 1.913 178.609 176.870 -0.290 0.000 1.115 97 L CA 0.565 55.215 54.840 -0.316 0.000 0.820 97 L CB -0.052 41.791 42.059 -0.361 0.000 0.944 97 L HN 0.358 nan 8.230 nan 0.000 0.452 98 I N -1.578 118.739 120.570 -0.422 0.000 2.556 98 I HA -0.129 4.041 4.170 0.001 0.000 0.251 98 I C 1.565 177.270 176.117 -0.686 0.000 1.105 98 I CA 1.132 62.031 61.300 -0.669 0.000 1.436 98 I CB 0.034 37.346 38.000 -1.146 0.000 1.139 98 I HN 0.059 nan 8.210 nan 0.000 0.438 99 F N 0.987 120.879 119.950 -0.097 0.000 2.749 99 F HA 0.438 4.966 4.527 0.001 0.000 0.300 99 F C 1.151 176.948 175.800 -0.005 0.000 1.103 99 F CA 0.175 58.151 58.000 -0.039 0.000 1.342 99 F CB 0.111 39.096 39.000 -0.023 0.000 1.098 99 F HN 0.090 nan 8.300 nan 0.000 0.586 100 G N 0.281 109.150 108.800 0.115 0.000 2.675 100 G HA2 -0.152 3.809 3.960 0.001 0.000 0.686 100 G HA3 -0.152 3.809 3.960 0.001 0.000 0.686 100 G C 0.301 175.293 174.900 0.153 0.000 1.215 100 G CA -0.615 44.551 45.100 0.109 0.000 0.777 100 G HN -0.117 nan 8.290 nan 0.000 0.638 101 V N 2.292 122.284 119.914 0.130 0.000 2.343 101 V HA -0.111 4.009 4.120 0.001 0.000 0.247 101 V C 0.646 176.791 176.094 0.086 0.000 1.051 101 V CA 2.936 65.301 62.300 0.108 0.000 1.036 101 V CB -1.075 30.778 31.823 0.050 0.000 0.654 101 V HN 0.662 nan 8.190 nan 0.000 0.451 102 P HA -0.127 nan 4.420 nan 0.000 0.214 102 P C 2.092 179.435 177.300 0.072 0.000 1.163 102 P CA 1.861 64.998 63.100 0.063 0.000 0.889 102 P CB -0.106 31.626 31.700 0.054 0.000 0.790 103 S N -1.293 114.460 115.700 0.089 0.000 2.368 103 S HA -0.129 4.341 4.470 0.001 0.000 0.225 103 S C 1.913 176.565 174.600 0.086 0.000 1.030 103 S CA 1.855 60.105 58.200 0.084 0.000 0.999 103 S CB -1.304 61.959 63.200 0.104 0.000 0.844 103 S HN 0.272 nan 8.310 nan 0.000 0.459 104 T N 2.409 117.035 114.554 0.120 0.000 2.708 104 T HA 0.006 4.357 4.350 0.001 0.000 0.266 104 T C 1.736 176.488 174.700 0.087 0.000 1.037 104 T CA 1.160 63.333 62.100 0.122 0.000 1.146 104 T CB -0.377 68.601 68.868 0.184 0.000 0.865 104 T HN 0.307 nan 8.240 nan 0.000 0.435 105 I N 1.404 122.020 120.570 0.076 0.000 2.179 105 I HA -0.205 3.965 4.170 0.001 0.000 0.242 105 I C 2.575 178.735 176.117 0.071 0.000 1.088 105 I CA 1.326 62.664 61.300 0.064 0.000 1.357 105 I CB -0.384 37.652 38.000 0.060 0.000 1.051 105 I HN 0.236 nan 8.210 nan 0.000 0.409 106 N N 0.156 118.898 118.700 0.071 0.000 2.166 106 N HA -0.168 4.572 4.740 0.001 0.000 0.186 106 N C 1.698 177.269 175.510 0.102 0.000 1.019 106 N CA 1.923 55.017 53.050 0.074 0.000 0.856 106 N CB 0.005 38.517 38.487 0.041 0.000 0.993 106 N HN 0.180 nan 8.380 nan 0.000 0.426 107 T N -0.459 114.154 114.554 0.098 0.000 2.777 107 T HA 0.000 4.351 4.350 0.001 0.000 0.266 107 T C 1.841 176.604 174.700 0.105 0.000 1.040 107 T CA 1.144 63.331 62.100 0.146 0.000 1.141 107 T CB -0.524 68.413 68.868 0.116 0.000 0.868 107 T HN 0.411 nan 8.240 nan 0.000 0.444 108 A N 2.074 124.912 122.820 0.029 0.000 1.902 108 A HA -0.156 4.164 4.320 0.001 0.000 0.217 108 A C 2.145 179.550 177.584 -0.300 0.000 1.181 108 A CA 1.829 53.785 52.037 -0.134 0.000 0.623 108 A CB -0.856 18.060 19.000 -0.141 0.000 0.818 108 A HN 0.605 nan 8.150 nan 0.000 0.443 109 N N -1.928 116.737 118.700 -0.059 0.000 2.142 109 N HA -0.181 4.559 4.740 0.001 0.000 0.186 109 N C 1.777 177.474 175.510 0.312 0.000 1.023 109 N CA 1.366 54.494 53.050 0.130 0.000 0.852 109 N CB -0.294 38.363 38.487 0.284 0.000 0.998 109 N HN 0.586 nan 8.380 nan 0.000 0.424 110 Y N 1.857 122.234 120.300 0.129 0.000 2.165 110 Y HA -0.166 4.384 4.550 0.001 0.000 0.286 110 Y C 2.102 178.057 175.900 0.091 0.000 1.155 110 Y CA 1.396 59.583 58.100 0.144 0.000 1.164 110 Y CB -0.257 38.215 38.460 0.020 0.000 0.978 110 Y HN 0.035 nan 8.280 nan 0.000 0.513 111 M N -1.110 118.398 119.600 -0.154 0.000 2.296 111 M HA -0.223 4.258 4.480 0.001 0.000 0.265 111 M C 2.061 178.278 176.300 -0.138 0.000 1.064 111 M CA 1.216 56.310 55.300 -0.343 0.000 1.109 111 M CB -1.666 30.679 32.600 -0.425 0.000 1.396 111 M HN 0.439 nan 8.290 nan 0.000 0.430 112 Y N -0.902 119.343 120.300 -0.090 0.000 2.181 112 Y HA -0.239 4.311 4.550 0.000 0.000 0.288 112 Y C 2.147 177.931 175.900 -0.194 0.000 1.146 112 Y CA 0.841 58.840 58.100 -0.168 0.000 1.164 112 Y CB -0.422 37.828 38.460 -0.351 0.000 0.982 112 Y HN 0.061 nan 8.280 nan 0.000 0.515 113 F N -0.796 119.267 119.950 0.188 0.000 2.456 113 F HA -0.105 4.422 4.527 0.000 0.000 0.298 113 F C 2.163 177.947 175.800 -0.026 0.000 1.104 113 F CA 0.517 58.574 58.000 0.095 0.000 1.435 113 F CB -0.134 38.922 39.000 0.094 0.000 1.078 113 F HN -0.128 nan 8.300 nan 0.000 0.546 114 R N 0.392 120.887 120.500 -0.009 0.000 2.090 114 R HA 0.016 4.356 4.340 0.001 0.000 0.228 114 R C 2.354 178.618 176.300 -0.059 0.000 1.110 114 R CA 1.103 57.122 56.100 -0.135 0.000 0.973 114 R CB -1.172 28.912 30.300 -0.360 0.000 0.869 114 R HN 0.297 nan 8.270 nan 0.000 0.440 115 A N 1.167 123.992 122.820 0.007 0.000 1.898 115 A HA -0.125 4.195 4.320 0.001 0.000 0.216 115 A C 2.236 179.817 177.584 -0.005 0.000 1.181 115 A CA 1.371 53.457 52.037 0.082 0.000 0.620 115 A CB -0.471 18.672 19.000 0.239 0.000 0.819 115 A HN 0.262 nan 8.150 nan 0.000 0.442 116 M N -0.786 118.767 119.600 -0.078 0.000 2.108 116 M HA -0.273 4.208 4.480 0.001 0.000 0.261 116 M C 2.360 178.497 176.300 -0.272 0.000 1.066 116 M CA 2.336 57.308 55.300 -0.547 0.000 1.107 116 M CB -0.246 32.182 32.600 -0.286 0.000 1.356 116 M HN 0.633 nan 8.290 nan 0.000 0.406 117 Q N 0.289 120.035 119.800 -0.090 0.000 2.124 117 Q HA -0.166 4.174 4.340 0.001 0.000 0.202 117 Q C 1.907 177.883 176.000 -0.039 0.000 0.977 117 Q CA 1.449 57.228 55.803 -0.040 0.000 0.850 117 Q CB -0.164 28.566 28.738 -0.014 0.000 0.901 117 Q HN 0.617 nan 8.270 nan 0.000 0.429 118 L N -0.218 120.977 121.223 -0.046 0.000 2.265 118 L HA -0.154 4.187 4.340 0.001 0.000 0.215 118 L C 2.215 179.078 176.870 -0.012 0.000 1.117 118 L CA 0.296 55.123 54.840 -0.023 0.000 0.782 118 L CB -0.270 41.783 42.059 -0.011 0.000 0.914 118 L HN 0.147 nan 8.230 nan 0.000 0.441 119 V N -0.136 119.747 119.914 -0.052 0.000 2.332 119 V HA -0.297 3.823 4.120 0.001 0.000 0.248 119 V C 2.634 178.816 176.094 0.146 0.000 1.055 119 V CA 2.092 64.382 62.300 -0.017 0.000 1.038 119 V CB -0.619 31.093 31.823 -0.185 0.000 0.651 119 V HN 0.675 nan 8.190 nan 0.000 0.450 120 S N -0.630 115.190 115.700 0.200 0.000 2.500 120 S HA -0.219 4.251 4.470 0.001 0.000 0.239 120 S C 1.694 176.301 174.600 0.010 0.000 0.989 120 S CA 1.313 59.582 58.200 0.115 0.000 0.951 120 S CB -0.396 62.745 63.200 -0.099 0.000 0.759 120 S HN 0.730 nan 8.310 nan 0.000 0.523 121 Q N -0.123 119.692 119.800 0.025 0.000 2.360 121 Q HA 0.345 4.685 4.340 0.001 0.000 0.202 121 Q C 1.565 177.579 176.000 0.024 0.000 0.915 121 Q CA 0.095 55.903 55.803 0.007 0.000 0.943 121 Q CB -0.061 28.678 28.738 0.002 0.000 1.064 121 Q HN 0.572 nan 8.270 nan 0.000 0.511 122 L N -0.275 120.979 121.223 0.051 0.000 2.313 122 L HA 0.021 4.362 4.340 0.001 0.000 0.214 122 L C 0.343 177.244 176.870 0.052 0.000 1.119 122 L CA 0.726 55.596 54.840 0.049 0.000 0.809 122 L CB 0.266 42.358 42.059 0.055 0.000 0.933 122 L HN 0.088 nan 8.230 nan 0.000 0.449 123 T N -3.535 111.058 114.554 0.065 0.000 2.749 123 T HA 0.217 4.567 4.350 0.001 0.000 0.310 123 T C 0.420 175.135 174.700 0.025 0.000 1.496 123 T CA -0.056 62.078 62.100 0.055 0.000 1.006 123 T CB 1.821 70.746 68.868 0.095 0.000 1.457 123 T HN -0.022 nan 8.240 nan 0.000 0.497 124 T N -2.355 112.207 114.554 0.013 0.000 2.975 124 T HA 0.292 4.643 4.350 0.001 0.000 0.257 124 T C 0.221 174.922 174.700 0.002 0.000 1.003 124 T CA -0.281 61.807 62.100 -0.019 0.000 0.932 124 T CB -0.132 68.724 68.868 -0.020 0.000 1.087 124 T HN 0.388 nan 8.240 nan 0.000 0.512 125 K N 2.523 122.945 120.400 0.037 0.000 2.378 125 K HA 0.195 4.516 4.320 0.001 0.000 0.288 125 K C 0.874 177.530 176.600 0.093 0.000 1.057 125 K CA -0.307 56.011 56.287 0.051 0.000 0.971 125 K CB 0.828 33.360 32.500 0.053 0.000 0.975 125 K HN 0.093 nan 8.250 nan 0.000 0.475 126 E N 2.831 123.076 120.200 0.075 0.000 2.110 126 E HA -0.137 4.213 4.350 0.001 0.000 0.193 126 E C -0.970 175.726 176.600 0.160 0.000 0.988 126 E CA 1.433 57.906 56.400 0.123 0.000 0.804 126 E CB -0.816 28.925 29.700 0.068 0.000 0.745 126 E HN 0.519 nan 8.360 nan 0.000 0.458 127 P HA -0.113 nan 4.420 nan 0.000 0.215 127 P C 1.739 179.112 177.300 0.123 0.000 1.157 127 P CA 0.639 63.788 63.100 0.082 0.000 0.859 127 P CB -0.043 31.682 31.700 0.042 0.000 0.786 128 L N -1.310 119.980 121.223 0.112 0.000 2.046 128 L HA -0.177 4.163 4.340 0.001 0.000 0.208 128 L C 2.361 179.300 176.870 0.114 0.000 1.077 128 L CA 1.784 56.685 54.840 0.100 0.000 0.747 128 L CB -1.648 40.462 42.059 0.084 0.000 0.896 128 L HN -0.077 nan 8.230 nan 0.000 0.432 129 Y N -0.408 119.922 120.300 0.050 0.000 2.128 129 Y HA -0.340 4.210 4.550 0.001 0.000 0.284 129 Y C 2.856 178.787 175.900 0.052 0.000 1.154 129 Y CA 2.359 60.480 58.100 0.035 0.000 1.149 129 Y CB -0.732 37.744 38.460 0.027 0.000 0.976 129 Y HN 0.469 nan 8.280 nan 0.000 0.505 130 H N 0.193 119.218 119.070 -0.075 0.000 2.319 130 H HA -0.181 4.376 4.556 0.001 0.000 0.297 130 H C 1.628 176.863 175.328 -0.155 0.000 1.097 130 H CA 2.081 58.053 56.048 -0.127 0.000 1.285 130 H CB -0.169 29.599 29.762 0.011 0.000 1.368 130 H HN 0.383 nan 8.280 nan 0.000 0.495 131 N N 0.762 119.481 118.700 0.031 0.000 2.166 131 N HA -0.114 4.627 4.740 0.001 0.000 0.186 131 N C 2.394 177.848 175.510 -0.094 0.000 1.019 131 N CA 0.887 53.932 53.050 -0.009 0.000 0.856 131 N CB -0.489 38.027 38.487 0.049 0.000 0.993 131 N HN 0.394 nan 8.380 nan 0.000 0.426 132 L N 0.180 121.319 121.223 -0.140 0.000 2.056 132 L HA -0.067 4.273 4.340 0.001 0.000 0.207 132 L C 1.968 178.720 176.870 -0.197 0.000 1.078 132 L CA 0.731 55.486 54.840 -0.141 0.000 0.749 132 L CB -0.374 41.605 42.059 -0.133 0.000 0.901 132 L HN 0.115 nan 8.230 nan 0.000 0.433 133 I N -0.007 120.318 120.570 -0.408 0.000 2.394 133 I HA -0.217 3.953 4.170 0.001 0.000 0.251 133 I C 2.509 178.519 176.117 -0.177 0.000 1.136 133 I CA 1.533 62.606 61.300 -0.378 0.000 1.425 133 I CB -1.070 36.574 38.000 -0.593 0.000 1.079 133 I HN 0.280 nan 8.210 nan 0.000 0.425 134 T N 1.272 115.692 114.554 -0.223 0.000 2.777 134 T HA -0.089 4.262 4.350 0.001 0.000 0.266 134 T C 2.052 176.724 174.700 -0.046 0.000 1.040 134 T CA 1.126 63.139 62.100 -0.146 0.000 1.141 134 T CB -0.140 68.628 68.868 -0.166 0.000 0.868 134 T HN 0.205 nan 8.240 nan 0.000 0.444 135 I N 0.303 120.858 120.570 -0.026 0.000 2.226 135 I HA -0.138 4.033 4.170 0.001 0.000 0.245 135 I C 2.047 178.186 176.117 0.037 0.000 1.100 135 I CA 1.337 62.641 61.300 0.007 0.000 1.374 135 I CB -0.343 37.666 38.000 0.014 0.000 1.057 135 I HN 0.184 nan 8.210 nan 0.000 0.413 136 F N 1.729 121.615 119.950 -0.106 0.000 2.075 136 F HA -0.296 4.231 4.527 0.001 0.000 0.297 136 F C 2.454 178.187 175.800 -0.112 0.000 1.113 136 F CA 1.906 59.843 58.000 -0.105 0.000 1.218 136 F CB -0.360 38.568 39.000 -0.119 0.000 0.984 136 F HN 0.045 nan 8.300 nan 0.000 0.472 137 N N 0.786 119.589 118.700 0.172 0.000 2.069 137 N HA -0.216 4.524 4.740 0.001 0.000 0.191 137 N C 1.801 177.273 175.510 -0.063 0.000 1.031 137 N CA 2.019 55.092 53.050 0.039 0.000 0.852 137 N CB -0.378 38.125 38.487 0.026 0.000 1.018 137 N HN 0.504 nan 8.380 nan 0.000 0.423 138 E N -0.015 120.156 120.200 -0.048 0.000 2.058 138 E HA -0.157 4.194 4.350 0.001 0.000 0.194 138 E C 1.593 178.148 176.600 -0.075 0.000 0.997 138 E CA 0.992 57.360 56.400 -0.052 0.000 0.801 138 E CB 0.011 29.692 29.700 -0.033 0.000 0.746 138 E HN 0.371 nan 8.360 nan 0.000 0.450 139 E N 0.349 120.490 120.200 -0.100 0.000 2.216 139 E HA -0.077 4.273 4.350 0.001 0.000 0.192 139 E C 2.186 178.690 176.600 -0.160 0.000 0.988 139 E CA 0.443 56.775 56.400 -0.112 0.000 0.834 139 E CB 0.015 29.653 29.700 -0.103 0.000 0.772 139 E HN 0.330 nan 8.360 nan 0.000 0.479 140 L N 0.226 121.302 121.223 -0.245 0.000 2.156 140 L HA -0.053 4.287 4.340 0.001 0.000 0.208 140 L C 2.445 179.292 176.870 -0.037 0.000 1.095 140 L CA 0.570 55.269 54.840 -0.235 0.000 0.770 140 L CB -0.271 41.511 42.059 -0.462 0.000 0.914 140 L HN 0.074 nan 8.230 nan 0.000 0.439 141 I N 0.209 120.728 120.570 -0.085 0.000 2.179 141 I HA -0.308 3.862 4.170 0.001 0.000 0.242 141 I C 2.219 178.324 176.117 -0.019 0.000 1.088 141 I CA 1.186 62.458 61.300 -0.047 0.000 1.357 141 I CB -0.258 37.706 38.000 -0.060 0.000 1.051 141 I HN 0.356 nan 8.210 nan 0.000 0.409 142 N N 0.614 119.287 118.700 -0.046 0.000 2.120 142 N HA -0.187 4.553 4.740 0.001 0.000 0.188 142 N C 1.775 177.246 175.510 -0.066 0.000 1.024 142 N CA 1.128 54.148 53.050 -0.049 0.000 0.852 142 N CB -0.587 37.870 38.487 -0.049 0.000 1.003 142 N HN 0.219 nan 8.380 nan 0.000 0.424 143 L N 1.384 122.555 121.223 -0.087 0.000 2.012 143 L HA -0.155 4.185 4.340 0.001 0.000 0.210 143 L C 2.041 178.782 176.870 -0.214 0.000 1.073 143 L CA 1.862 56.609 54.840 -0.155 0.000 0.748 143 L CB -0.881 41.047 42.059 -0.217 0.000 0.891 143 L HN 0.286 nan 8.230 nan 0.000 0.431 144 H N -0.405 118.591 119.070 -0.123 0.000 2.423 144 H HA -0.047 4.509 4.556 0.000 0.000 0.297 144 H C 2.366 177.636 175.328 -0.097 0.000 1.075 144 H CA 1.505 57.491 56.048 -0.104 0.000 1.342 144 H CB 0.126 29.821 29.762 -0.113 0.000 1.395 144 H HN 0.416 nan 8.280 nan 0.000 0.530 145 R N -0.018 120.478 120.500 -0.007 0.000 2.073 145 R HA -0.079 4.262 4.340 0.001 0.000 0.234 145 R C 2.717 178.945 176.300 -0.120 0.000 1.134 145 R CA 1.058 57.123 56.100 -0.058 0.000 0.952 145 R CB -0.452 29.815 30.300 -0.055 0.000 0.850 145 R HN 0.253 nan 8.270 nan 0.000 0.433 146 G N 0.553 109.275 108.800 -0.130 0.000 2.418 146 G HA2 -0.331 3.629 3.960 0.001 0.000 0.217 146 G HA3 -0.331 3.629 3.960 0.001 0.000 0.217 146 G C 1.381 176.158 174.900 -0.206 0.000 1.158 146 G CA 0.653 45.645 45.100 -0.180 0.000 0.771 146 G HN 0.259 nan 8.290 nan 0.000 0.545 147 Q N 0.650 120.352 119.800 -0.164 0.000 2.124 147 Q HA 0.050 4.391 4.340 0.001 0.000 0.202 147 Q C 2.510 178.433 176.000 -0.128 0.000 0.977 147 Q CA 2.037 57.753 55.803 -0.144 0.000 0.850 147 Q CB -0.863 27.782 28.738 -0.156 0.000 0.901 147 Q HN 0.311 nan 8.270 nan 0.000 0.429 148 G N 0.350 109.083 108.800 -0.112 0.000 2.418 148 G HA2 -0.210 3.750 3.960 0.001 0.000 0.217 148 G HA3 -0.210 3.750 3.960 0.001 0.000 0.217 148 G C 1.334 176.149 174.900 -0.141 0.000 1.158 148 G CA 0.907 45.963 45.100 -0.073 0.000 0.771 148 G HN 0.374 nan 8.290 nan 0.000 0.545 149 L N 0.023 121.050 121.223 -0.327 0.000 2.044 149 L HA -0.031 4.309 4.340 0.001 0.000 0.205 149 L C 2.581 178.917 176.870 -0.890 0.000 1.075 149 L CA 1.253 55.670 54.840 -0.705 0.000 0.747 149 L CB -0.400 41.093 42.059 -0.943 0.000 0.903 149 L HN 0.142 nan 8.230 nan 0.000 0.435 150 D N 0.555 120.605 120.400 -0.582 0.000 2.116 150 D HA -0.207 4.433 4.640 0.001 0.000 0.193 150 D C 2.163 178.427 176.300 -0.060 0.000 0.998 150 D CA 1.463 55.306 54.000 -0.262 0.000 0.836 150 D CB -0.001 40.716 40.800 -0.139 0.000 0.951 150 D HN 0.229 nan 8.370 nan 0.000 0.449 151 I N -0.697 119.840 120.570 -0.055 0.000 2.202 151 I HA -0.262 3.909 4.170 0.001 0.000 0.242 151 I C 2.112 178.285 176.117 0.094 0.000 1.091 151 I CA 0.827 62.140 61.300 0.021 0.000 1.368 151 I CB -0.325 37.691 38.000 0.026 0.000 1.058 151 I HN 0.087 nan 8.210 nan 0.000 0.410 152 Y N 0.927 121.249 120.300 0.037 0.000 2.128 152 Y HA -0.301 4.250 4.550 0.001 0.000 0.284 152 Y C 2.293 178.426 175.900 0.389 0.000 1.154 152 Y CA 1.759 60.007 58.100 0.248 0.000 1.149 152 Y CB -0.234 38.281 38.460 0.091 0.000 0.976 152 Y HN 0.124 nan 8.280 nan 0.000 0.505 153 W N 0.588 122.056 121.300 0.279 0.000 2.338 153 W HA -0.197 4.463 4.660 0.000 0.000 0.304 153 W C 2.729 179.277 176.519 0.048 0.000 1.212 153 W CA 1.691 59.143 57.345 0.179 0.000 1.264 153 W CB -1.253 28.297 29.460 0.150 0.000 1.142 153 W HN 0.137 nan 8.180 nan 0.000 0.512 154 R N 0.449 121.100 120.500 0.252 0.000 2.062 154 R HA -0.127 4.214 4.340 0.001 0.000 0.229 154 R C 1.412 177.664 176.300 -0.080 0.000 1.128 154 R CA 1.913 58.061 56.100 0.080 0.000 0.960 154 R CB -0.426 29.908 30.300 0.055 0.000 0.855 154 R HN -0.075 nan 8.270 nan 0.000 0.432 155 D N -0.693 119.589 120.400 -0.196 0.000 2.317 155 D HA -0.056 4.584 4.640 0.001 0.000 0.211 155 D C 0.532 176.289 176.300 -0.906 0.000 0.966 155 D CA 0.828 54.522 54.000 -0.511 0.000 0.876 155 D CB 0.160 40.607 40.800 -0.589 0.000 0.927 155 D HN 0.232 nan 8.370 nan 0.000 0.519 156 F N -0.058 119.741 119.950 -0.252 0.000 2.661 156 F HA 0.242 4.769 4.527 0.000 0.000 0.306 156 F C 0.560 176.305 175.800 -0.091 0.000 1.094 156 F CA -0.783 57.066 58.000 -0.251 0.000 1.254 156 F CB 0.062 38.704 39.000 -0.596 0.000 1.040 156 F HN -0.182 nan 8.300 nan 0.000 0.562 157 L N 4.205 125.425 121.223 -0.006 0.000 2.543 157 L HA 0.060 4.400 4.340 0.001 0.000 0.285 157 L C -1.253 175.620 176.870 0.006 0.000 1.236 157 L CA -0.574 54.279 54.840 0.021 0.000 0.871 157 L CB 0.290 42.344 42.059 -0.009 0.000 1.121 157 L HN -0.107 nan 8.230 nan 0.000 0.501 158 P HA 0.000 nan 4.420 nan 0.000 0.253 158 P C 0.644 177.985 177.300 0.067 0.000 1.459 158 P CA 0.025 63.145 63.100 0.033 0.000 0.908 158 P CB 0.253 31.969 31.700 0.027 0.000 1.470 159 E N 0.741 121.008 120.200 0.112 0.000 2.086 159 E HA -0.133 4.217 4.350 0.001 0.000 0.200 159 E C 0.133 176.810 176.600 0.128 0.000 1.012 159 E CA 1.006 57.493 56.400 0.145 0.000 0.812 159 E CB -0.029 29.811 29.700 0.234 0.000 0.743 159 E HN 0.317 nan 8.360 nan 0.000 0.453 160 I N 1.554 122.204 120.570 0.134 0.000 2.466 160 I HA 0.221 4.391 4.170 0.001 0.000 0.289 160 I C -0.758 175.293 176.117 -0.109 0.000 1.026 160 I CA -0.796 60.526 61.300 0.037 0.000 1.078 160 I CB 2.081 40.155 38.000 0.123 0.000 1.249 160 I HN -0.000 nan 8.210 nan 0.000 0.429 161 I N 8.044 128.525 120.570 -0.148 0.000 2.330 161 I HA 0.319 4.489 4.170 0.001 0.000 0.286 161 I C -2.035 173.890 176.117 -0.320 0.000 1.025 161 I CA -2.169 59.017 61.300 -0.190 0.000 1.197 161 I CB 0.632 38.585 38.000 -0.078 0.000 1.358 161 I HN 0.245 nan 8.210 nan 0.000 0.467 162 P HA 0.197 nan 4.420 nan 0.000 0.274 162 P C -0.003 177.086 177.300 -0.352 0.000 1.231 162 P CA -0.038 62.663 63.100 -0.664 0.000 0.790 162 P CB 0.751 31.667 31.700 -1.307 0.000 0.951 163 T N -2.158 112.251 114.554 -0.241 0.000 2.881 163 T HA 0.137 4.487 4.350 0.001 0.000 0.278 163 T C 1.304 175.944 174.700 -0.100 0.000 0.982 163 T CA -0.518 61.492 62.100 -0.150 0.000 0.989 163 T CB 0.978 69.797 68.868 -0.082 0.000 1.058 163 T HN 0.480 nan 8.240 nan 0.000 0.529 164 Q N -0.007 119.727 119.800 -0.111 0.000 2.112 164 Q HA -0.242 4.098 4.340 0.001 0.000 0.206 164 Q C 2.123 178.198 176.000 0.125 0.000 0.987 164 Q CA 2.192 57.947 55.803 -0.080 0.000 0.858 164 Q CB -0.158 28.512 28.738 -0.113 0.000 0.905 164 Q HN 0.922 nan 8.270 nan 0.000 0.420 165 E N -0.243 120.019 120.200 0.103 0.000 2.072 165 E HA -0.201 4.150 4.350 0.001 0.000 0.191 165 E C 2.029 178.729 176.600 0.167 0.000 0.985 165 E CA 1.210 57.696 56.400 0.144 0.000 0.801 165 E CB -0.116 29.644 29.700 0.100 0.000 0.750 165 E HN 0.427 nan 8.360 nan 0.000 0.452 166 M N -0.175 119.503 119.600 0.130 0.000 2.108 166 M HA -0.175 4.306 4.480 0.001 0.000 0.261 166 M C 2.276 178.795 176.300 0.366 0.000 1.066 166 M CA 1.754 57.175 55.300 0.202 0.000 1.107 166 M CB -0.492 32.146 32.600 0.064 0.000 1.356 166 M HN 0.273 nan 8.290 nan 0.000 0.406 167 Y N 1.273 121.685 120.300 0.187 0.000 2.128 167 Y HA -0.237 4.313 4.550 0.000 0.000 0.284 167 Y C 1.917 177.981 175.900 0.272 0.000 1.154 167 Y CA 1.709 59.988 58.100 0.298 0.000 1.149 167 Y CB -0.242 38.297 38.460 0.132 0.000 0.976 167 Y HN 0.079 nan 8.280 nan 0.000 0.505 168 L N 0.264 121.712 121.223 0.376 0.000 2.083 168 L HA -0.244 4.096 4.340 0.001 0.000 0.209 168 L C 2.088 179.027 176.870 0.114 0.000 1.083 168 L CA 1.273 56.280 54.840 0.278 0.000 0.752 168 L CB -0.626 41.631 42.059 0.330 0.000 0.899 168 L HN 0.310 nan 8.230 nan 0.000 0.433 169 N N -0.322 118.454 118.700 0.126 0.000 2.188 169 N HA -0.175 4.565 4.740 0.001 0.000 0.184 169 N C 1.835 177.357 175.510 0.020 0.000 1.018 169 N CA 1.074 54.170 53.050 0.076 0.000 0.858 169 N CB -0.227 38.319 38.487 0.098 0.000 0.989 169 N HN 0.272 nan 8.380 nan 0.000 0.426 170 M N 1.009 120.621 119.600 0.021 0.000 2.117 170 M HA -0.082 4.398 4.480 0.001 0.000 0.262 170 M C 1.566 177.771 176.300 -0.158 0.000 1.065 170 M CA 1.274 56.508 55.300 -0.109 0.000 1.114 170 M CB -0.376 32.116 32.600 -0.180 0.000 1.361 170 M HN -0.129 nan 8.290 nan 0.000 0.408 171 V N 0.853 120.647 119.914 -0.201 0.000 2.427 171 V HA -0.292 3.829 4.120 0.001 0.000 0.248 171 V C 2.721 178.760 176.094 -0.091 0.000 1.051 171 V CA 1.368 63.567 62.300 -0.169 0.000 1.048 171 V CB -0.777 30.934 31.823 -0.186 0.000 0.666 171 V HN 0.464 nan 8.190 nan 0.000 0.456 172 M N -0.037 119.526 119.600 -0.061 0.000 2.144 172 M HA -0.173 4.307 4.480 0.001 0.000 0.260 172 M C 2.042 178.311 176.300 -0.052 0.000 1.067 172 M CA 1.656 56.926 55.300 -0.049 0.000 1.095 172 M CB -1.309 31.279 32.600 -0.019 0.000 1.365 172 M HN 0.483 nan 8.290 nan 0.000 0.406 173 N N -0.243 118.421 118.700 -0.060 0.000 2.132 173 N HA -0.121 4.619 4.740 0.001 0.000 0.187 173 N C 1.745 177.212 175.510 -0.073 0.000 1.038 173 N CA 0.986 53.998 53.050 -0.064 0.000 0.846 173 N CB -0.181 38.260 38.487 -0.076 0.000 1.012 173 N HN 0.364 nan 8.380 nan 0.000 0.429 174 K N 0.635 120.981 120.400 -0.090 0.000 1.991 174 K HA -0.094 4.226 4.320 0.001 0.000 0.212 174 K C 1.749 178.330 176.600 -0.032 0.000 1.049 174 K CA 1.881 58.117 56.287 -0.083 0.000 0.932 174 K CB -0.045 32.397 32.500 -0.096 0.000 0.717 174 K HN 0.110 nan 8.250 nan 0.000 0.441 175 T N -0.742 113.805 114.554 -0.012 0.000 2.939 175 T HA 0.031 4.381 4.350 0.001 0.000 0.254 175 T C 1.824 176.557 174.700 0.056 0.000 1.041 175 T CA 0.798 62.929 62.100 0.051 0.000 1.142 175 T CB -0.225 68.672 68.868 0.049 0.000 0.874 175 T HN 0.467 nan 8.240 nan 0.000 0.452 176 G N 1.343 110.117 108.800 -0.042 0.000 2.432 176 G HA2 -0.026 3.934 3.960 0.001 0.000 0.219 176 G HA3 -0.026 3.934 3.960 0.001 0.000 0.219 176 G C 1.681 176.614 174.900 0.056 0.000 1.135 176 G CA 0.908 45.986 45.100 -0.036 0.000 0.767 176 G HN 0.546 nan 8.290 nan 0.000 0.550 177 G N 1.284 110.094 108.800 0.017 0.000 2.631 177 G HA2 -0.295 3.665 3.960 0.001 0.000 0.219 177 G HA3 -0.295 3.665 3.960 0.001 0.000 0.219 177 G C 1.737 176.641 174.900 0.007 0.000 1.214 177 G CA 1.003 46.096 45.100 -0.011 0.000 0.785 177 G HN 0.416 nan 8.290 nan 0.000 0.596 178 L N -0.918 120.324 121.223 0.032 0.000 2.141 178 L HA 0.069 4.409 4.340 0.001 0.000 0.209 178 L C 2.802 179.664 176.870 -0.014 0.000 1.094 178 L CA 0.511 55.343 54.840 -0.013 0.000 0.763 178 L CB -0.386 41.651 42.059 -0.037 0.000 0.908 178 L HN 0.191 nan 8.230 nan 0.000 0.437 179 F N 0.235 120.127 119.950 -0.096 0.000 2.075 179 F HA -0.186 4.341 4.527 0.000 0.000 0.297 179 F C 2.817 178.584 175.800 -0.055 0.000 1.113 179 F CA 1.308 59.253 58.000 -0.091 0.000 1.218 179 F CB -0.253 38.682 39.000 -0.108 0.000 0.984 179 F HN -0.112 nan 8.300 nan 0.000 0.472 180 R N -0.278 120.319 120.500 0.162 0.000 2.120 180 R HA -0.168 4.172 4.340 0.001 0.000 0.234 180 R C 2.066 178.390 176.300 0.039 0.000 1.123 180 R CA 1.057 57.206 56.100 0.082 0.000 0.975 180 R CB -0.692 29.637 30.300 0.048 0.000 0.866 180 R HN 0.231 nan 8.270 nan 0.000 0.446 181 L N 0.692 121.921 121.223 0.010 0.000 2.017 181 L HA -0.147 4.194 4.340 0.001 0.000 0.208 181 L C 1.909 178.778 176.870 -0.001 0.000 1.073 181 L CA 1.979 56.810 54.840 -0.016 0.000 0.745 181 L CB -0.809 41.208 42.059 -0.069 0.000 0.894 181 L HN 0.069 nan 8.230 nan 0.000 0.432 182 T N -0.183 114.360 114.554 -0.018 0.000 2.674 182 T HA -0.194 4.156 4.350 0.001 0.000 0.265 182 T C 1.803 176.505 174.700 0.002 0.000 1.039 182 T CA 1.704 63.790 62.100 -0.023 0.000 1.150 182 T CB -0.481 68.342 68.868 -0.075 0.000 0.864 182 T HN 0.271 nan 8.240 nan 0.000 0.427 183 L N 1.333 122.571 121.223 0.025 0.000 2.046 183 L HA -0.013 4.327 4.340 0.001 0.000 0.208 183 L C 2.447 179.337 176.870 0.033 0.000 1.077 183 L CA 1.685 56.552 54.840 0.045 0.000 0.747 183 L CB -0.533 41.583 42.059 0.095 0.000 0.896 183 L HN 0.093 nan 8.230 nan 0.000 0.432 184 R N -0.914 119.608 120.500 0.037 0.000 2.081 184 R HA -0.132 4.208 4.340 0.001 0.000 0.235 184 R C 2.295 178.607 176.300 0.020 0.000 1.131 184 R CA 1.621 57.740 56.100 0.032 0.000 0.960 184 R CB -0.544 29.775 30.300 0.031 0.000 0.856 184 R HN 0.380 nan 8.270 nan 0.000 0.436 185 L N 0.217 121.451 121.223 0.018 0.000 2.017 185 L HA -0.213 4.127 4.340 0.001 0.000 0.208 185 L C 2.574 179.445 176.870 0.001 0.000 1.073 185 L CA 1.518 56.368 54.840 0.016 0.000 0.745 185 L CB -0.342 41.733 42.059 0.026 0.000 0.894 185 L HN 0.252 nan 8.230 nan 0.000 0.432 186 M N -0.824 118.770 119.600 -0.010 0.000 2.117 186 M HA -0.219 4.261 4.480 0.001 0.000 0.262 186 M C 2.117 178.374 176.300 -0.071 0.000 1.065 186 M CA 1.721 56.998 55.300 -0.037 0.000 1.114 186 M CB -0.409 32.166 32.600 -0.042 0.000 1.361 186 M HN 0.215 nan 8.290 nan 0.000 0.408 187 E N 0.321 120.484 120.200 -0.062 0.000 2.150 187 E HA -0.132 4.219 4.350 0.001 0.000 0.193 187 E C 2.094 178.688 176.600 -0.010 0.000 0.985 187 E CA 1.181 57.533 56.400 -0.080 0.000 0.814 187 E CB -0.150 29.556 29.700 0.010 0.000 0.752 187 E HN 0.524 nan 8.360 nan 0.000 0.466 188 A N 0.947 123.772 122.820 0.008 0.000 1.968 188 A HA -0.073 4.247 4.320 0.001 0.000 0.217 188 A C 2.093 179.689 177.584 0.020 0.000 1.169 188 A CA 0.815 52.867 52.037 0.025 0.000 0.638 188 A CB -0.284 18.729 19.000 0.023 0.000 0.812 188 A HN 0.114 nan 8.150 nan 0.000 0.446 189 L N -0.584 120.641 121.223 0.002 0.000 2.375 189 L HA 0.069 4.409 4.340 0.001 0.000 0.215 189 L C 1.387 178.254 176.870 -0.005 0.000 1.108 189 L CA 0.101 54.943 54.840 0.004 0.000 0.830 189 L CB -0.130 41.929 42.059 0.001 0.000 0.959 189 L HN 0.300 nan 8.230 nan 0.000 0.457 190 S N 1.420 117.099 115.700 -0.035 0.000 2.626 190 S HA 0.006 4.477 4.470 0.001 0.000 0.303 190 S C -0.959 173.650 174.600 0.016 0.000 1.256 190 S CA -0.994 57.177 58.200 -0.048 0.000 1.069 190 S CB 0.554 63.650 63.200 -0.173 0.000 0.807 190 S HN 0.104 nan 8.310 nan 0.000 0.500 191 P HA 0.037 nan 4.420 nan 0.000 0.230 191 P C 0.368 177.701 177.300 0.054 0.000 1.168 191 P CA 0.082 63.201 63.100 0.032 0.000 0.793 191 P CB -0.081 31.631 31.700 0.020 0.000 0.851 192 S N 0.472 116.213 115.700 0.068 0.000 2.546 192 S HA 0.060 4.530 4.470 0.001 0.000 0.290 192 S C 1.288 175.974 174.600 0.144 0.000 1.262 192 S CA -0.139 58.125 58.200 0.107 0.000 1.083 192 S CB -0.242 63.031 63.200 0.123 0.000 0.859 192 S HN 0.131 nan 8.310 nan 0.000 0.495 193 S N 3.765 119.520 115.700 0.092 0.000 2.504 193 S HA -0.232 4.238 4.470 0.001 0.000 0.276 193 S C 0.854 175.491 174.600 0.061 0.000 1.065 193 S CA 1.327 59.573 58.200 0.075 0.000 1.500 193 S CB -0.619 62.621 63.200 0.066 0.000 1.295 193 S HN 0.961 nan 8.310 nan 0.000 0.432 194 H N 1.767 120.799 119.070 -0.064 0.000 2.791 194 H HA 0.200 4.756 4.556 0.001 0.000 0.272 194 H C 0.002 175.196 175.328 -0.223 0.000 1.188 194 H CA -0.557 55.368 56.048 -0.204 0.000 1.436 194 H CB -0.173 29.505 29.762 -0.140 0.000 1.467 194 H HN 0.654 nan 8.280 nan 0.000 0.500 195 H N 2.982 122.012 119.070 -0.067 0.000 2.832 195 H HA 0.259 4.816 4.556 0.001 0.000 0.297 195 H C 0.761 176.045 175.328 -0.074 0.000 1.103 195 H CA 0.440 56.460 56.048 -0.047 0.000 1.201 195 H CB -0.564 29.153 29.762 -0.074 0.000 1.291 195 H HN 0.809 nan 8.280 nan 0.000 0.614 196 G N 1.644 110.411 108.800 -0.055 0.000 2.760 196 G HA2 -0.262 3.698 3.960 0.001 0.000 0.246 196 G HA3 -0.262 3.698 3.960 0.001 0.000 0.246 196 G C -0.142 174.665 174.900 -0.154 0.000 1.359 196 G CA -0.321 44.781 45.100 0.003 0.000 0.861 196 G HN 0.944 nan 8.290 nan 0.000 0.541 197 H N -0.611 118.520 119.070 0.102 0.000 2.929 197 H HA 0.483 5.039 4.556 0.001 0.000 0.358 197 H C 0.985 176.345 175.328 0.053 0.000 1.111 197 H CA 0.364 56.448 56.048 0.060 0.000 1.409 197 H CB 0.511 30.320 29.762 0.077 0.000 1.373 197 H HN 0.894 nan 8.280 nan 0.000 0.610 198 S N 1.001 116.854 115.700 0.255 0.000 2.563 198 S HA -0.017 4.453 4.470 0.001 0.000 0.284 198 S C 1.303 176.112 174.600 0.348 0.000 1.331 198 S CA -0.695 57.647 58.200 0.237 0.000 1.047 198 S CB -0.000 63.302 63.200 0.170 0.000 0.859 198 S HN 0.606 nan 8.310 nan 0.000 0.514 199 L N 4.808 126.192 121.223 0.268 0.000 2.611 199 L HA 0.114 4.454 4.340 0.001 0.000 0.229 199 L C 1.884 178.931 176.870 0.296 0.000 1.137 199 L CA -0.145 54.886 54.840 0.319 0.000 0.901 199 L CB -0.353 41.865 42.059 0.264 0.000 1.098 199 L HN 0.524 nan 8.230 nan 0.000 0.456 200 V N 1.204 121.243 119.914 0.208 0.000 2.282 200 V HA -0.206 3.914 4.120 0.001 0.000 0.249 200 V C -0.014 176.156 176.094 0.127 0.000 1.057 200 V CA 2.227 64.615 62.300 0.147 0.000 1.032 200 V CB -1.237 30.648 31.823 0.103 0.000 0.645 200 V HN 0.385 nan 8.190 nan 0.000 0.447 201 P HA -0.182 nan 4.420 nan 0.000 0.215 201 P C 1.737 179.068 177.300 0.051 0.000 1.153 201 P CA 1.407 64.566 63.100 0.100 0.000 0.853 201 P CB -0.145 31.657 31.700 0.169 0.000 0.788 202 F N -0.121 119.851 119.950 0.038 0.000 2.126 202 F HA -0.175 4.352 4.527 0.001 0.000 0.299 202 F C 1.919 177.714 175.800 -0.009 0.000 1.096 202 F CA 1.301 59.306 58.000 0.007 0.000 1.255 202 F CB -0.832 38.243 39.000 0.124 0.000 0.997 202 F HN -0.226 nan 8.300 nan 0.000 0.479 203 I N 0.732 121.263 120.570 -0.065 0.000 2.439 203 I HA -0.226 3.944 4.170 0.001 0.000 0.251 203 I C 1.984 177.961 176.117 -0.233 0.000 1.139 203 I CA 1.350 62.578 61.300 -0.119 0.000 1.438 203 I CB -0.858 37.221 38.000 0.132 0.000 1.085 203 I HN 0.185 nan 8.210 nan 0.000 0.427 204 N N -0.256 118.340 118.700 -0.174 0.000 2.084 204 N HA -0.217 4.524 4.740 0.001 0.000 0.190 204 N C 1.803 177.135 175.510 -0.297 0.000 1.030 204 N CA 1.178 54.108 53.050 -0.201 0.000 0.849 204 N CB -0.193 38.228 38.487 -0.110 0.000 1.012 204 N HN 0.199 nan 8.380 nan 0.000 0.423 205 L N 0.956 121.985 121.223 -0.324 0.000 2.042 205 L HA -0.101 4.239 4.340 0.001 0.000 0.210 205 L C 1.918 178.549 176.870 -0.398 0.000 1.076 205 L CA 1.332 55.959 54.840 -0.355 0.000 0.749 205 L CB -0.574 41.231 42.059 -0.423 0.000 0.893 205 L HN 0.161 nan 8.230 nan 0.000 0.432 206 L N -0.246 120.661 121.223 -0.527 0.000 2.046 206 L HA -0.080 4.260 4.340 0.001 0.000 0.208 206 L C 2.427 178.939 176.870 -0.597 0.000 1.077 206 L CA 2.056 56.614 54.840 -0.470 0.000 0.747 206 L CB -1.464 40.335 42.059 -0.434 0.000 0.896 206 L HN 0.371 nan 8.230 nan 0.000 0.432 207 G N -0.740 107.463 108.800 -0.995 0.000 2.418 207 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 207 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 207 G C 1.655 176.299 174.900 -0.426 0.000 1.158 207 G CA 1.115 45.483 45.100 -1.221 0.000 0.771 207 G HN 0.433 nan 8.290 nan 0.000 0.545 208 I N 0.354 120.752 120.570 -0.286 0.000 2.202 208 I HA -0.095 4.075 4.170 0.001 0.000 0.242 208 I C 2.643 178.711 176.117 -0.082 0.000 1.091 208 I CA 0.749 61.984 61.300 -0.109 0.000 1.368 208 I CB -0.188 37.767 38.000 -0.075 0.000 1.058 208 I HN 0.131 nan 8.210 nan 0.000 0.410 209 I N -0.189 120.299 120.570 -0.136 0.000 2.226 209 I HA -0.340 3.830 4.170 0.001 0.000 0.245 209 I C 2.632 178.710 176.117 -0.065 0.000 1.100 209 I CA 1.556 62.786 61.300 -0.117 0.000 1.374 209 I CB -0.435 37.487 38.000 -0.131 0.000 1.057 209 I HN 0.230 nan 8.210 nan 0.000 0.413 210 Y N 1.605 121.817 120.300 -0.146 0.000 2.128 210 Y HA -0.365 4.185 4.550 0.001 0.000 0.284 210 Y C 2.686 178.582 175.900 -0.006 0.000 1.154 210 Y CA 2.137 60.207 58.100 -0.049 0.000 1.149 210 Y CB -0.272 38.190 38.460 0.003 0.000 0.976 210 Y HN 0.110 nan 8.280 nan 0.000 0.505 211 Q N 0.667 120.499 119.800 0.053 0.000 2.046 211 Q HA -0.131 4.210 4.340 0.001 0.000 0.200 211 Q C 2.134 178.139 176.000 0.008 0.000 0.975 211 Q CA 2.364 58.189 55.803 0.038 0.000 0.836 211 Q CB -0.546 28.285 28.738 0.155 0.000 0.896 211 Q HN 0.689 nan 8.270 nan 0.000 0.428 212 I N -0.092 120.483 120.570 0.008 0.000 2.286 212 I HA -0.270 3.900 4.170 0.001 0.000 0.248 212 I C 2.572 178.640 176.117 -0.081 0.000 1.115 212 I CA 1.247 62.508 61.300 -0.065 0.000 1.392 212 I CB -0.317 37.495 38.000 -0.313 0.000 1.065 212 I HN 0.223 nan 8.210 nan 0.000 0.418 213 R N 0.899 121.325 120.500 -0.122 0.000 2.075 213 R HA -0.221 4.119 4.340 0.001 0.000 0.232 213 R C 2.083 178.346 176.300 -0.062 0.000 1.126 213 R CA 1.966 58.019 56.100 -0.079 0.000 0.963 213 R CB -0.230 29.997 30.300 -0.122 0.000 0.858 213 R HN 0.280 nan 8.270 nan 0.000 0.435 214 D N 0.678 120.958 120.400 -0.200 0.000 2.106 214 D HA -0.200 4.440 4.640 0.001 0.000 0.191 214 D C 1.178 177.459 176.300 -0.031 0.000 0.997 214 D CA 1.871 55.760 54.000 -0.185 0.000 0.834 214 D CB -0.298 40.319 40.800 -0.304 0.000 0.956 214 D HN 0.171 nan 8.370 nan 0.000 0.448 215 D N -1.134 119.286 120.400 0.033 0.000 2.104 215 D HA -0.186 4.454 4.640 0.001 0.000 0.194 215 D C 1.859 178.217 176.300 0.096 0.000 0.994 215 D CA 0.949 55.006 54.000 0.095 0.000 0.830 215 D CB -0.714 40.191 40.800 0.175 0.000 0.959 215 D HN 0.365 nan 8.370 nan 0.000 0.452 216 Y N 1.220 121.505 120.300 -0.025 0.000 2.114 216 Y HA -0.133 4.418 4.550 0.001 0.000 0.284 216 Y C 2.155 178.036 175.900 -0.031 0.000 1.143 216 Y CA 1.384 59.465 58.100 -0.031 0.000 1.135 216 Y CB -0.450 37.972 38.460 -0.064 0.000 0.980 216 Y HN -0.078 nan 8.280 nan 0.000 0.499 217 L N 0.480 121.682 121.223 -0.035 0.000 2.131 217 L HA -0.247 4.094 4.340 0.001 0.000 0.210 217 L C 2.495 179.299 176.870 -0.110 0.000 1.092 217 L CA 1.480 56.242 54.840 -0.129 0.000 0.759 217 L CB -0.762 41.279 42.059 -0.030 0.000 0.903 217 L HN 0.412 nan 8.230 nan 0.000 0.435 218 N N 0.683 119.350 118.700 -0.055 0.000 2.205 218 N HA -0.186 4.555 4.740 0.001 0.000 0.186 218 N C 1.815 177.305 175.510 -0.033 0.000 1.015 218 N CA 1.297 54.335 53.050 -0.019 0.000 0.862 218 N CB 0.159 38.647 38.487 0.002 0.000 0.986 218 N HN 0.357 nan 8.380 nan 0.000 0.429 219 L N 0.145 121.315 121.223 -0.088 0.000 2.130 219 L HA -0.003 4.337 4.340 0.001 0.000 0.200 219 L C 2.494 179.299 176.870 -0.108 0.000 1.075 219 L CA 0.553 55.343 54.840 -0.083 0.000 0.768 219 L CB -0.464 41.529 42.059 -0.110 0.000 0.933 219 L HN -0.012 nan 8.230 nan 0.000 0.451 220 K N 0.743 120.960 120.400 -0.305 0.000 2.063 220 K HA -0.187 4.134 4.320 0.001 0.000 0.208 220 K C 1.624 178.123 176.600 -0.168 0.000 1.048 220 K CA 1.564 57.648 56.287 -0.340 0.000 0.928 220 K CB -0.219 31.876 32.500 -0.674 0.000 0.713 220 K HN 0.171 nan 8.250 nan 0.000 0.442 221 D N -0.774 119.555 120.400 -0.118 0.000 2.144 221 D HA -0.149 4.491 4.640 0.001 0.000 0.199 221 D C 1.611 177.892 176.300 -0.032 0.000 0.984 221 D CA 0.850 54.809 54.000 -0.068 0.000 0.834 221 D CB -0.202 40.570 40.800 -0.047 0.000 0.955 221 D HN 0.200 nan 8.370 nan 0.000 0.465 222 F N 1.249 121.122 119.950 -0.128 0.000 2.163 222 F HA -0.077 4.450 4.527 0.001 0.000 0.297 222 F C 2.397 178.139 175.800 -0.097 0.000 1.094 222 F CA 1.114 59.048 58.000 -0.109 0.000 1.290 222 F CB -0.092 38.861 39.000 -0.079 0.000 1.017 222 F HN -0.141 nan 8.300 nan 0.000 0.483 223 Q N -0.188 119.625 119.800 0.022 0.000 2.170 223 Q HA -0.208 4.132 4.340 0.001 0.000 0.203 223 Q C 1.912 177.834 176.000 -0.130 0.000 0.976 223 Q CA 1.694 57.463 55.803 -0.057 0.000 0.858 223 Q CB -0.112 28.592 28.738 -0.056 0.000 0.907 223 Q HN 0.471 nan 8.270 nan 0.000 0.433 224 M N -0.975 118.545 119.600 -0.132 0.000 2.541 224 M HA 0.112 4.592 4.480 0.001 0.000 0.252 224 M C -0.111 176.093 176.300 -0.160 0.000 1.125 224 M CA 0.109 55.334 55.300 -0.125 0.000 1.091 224 M CB 1.034 33.575 32.600 -0.098 0.000 1.420 224 M HN -0.125 nan 8.290 nan 0.000 0.486 225 S N -1.309 114.248 115.700 -0.239 0.000 2.581 225 S HA 0.167 4.637 4.470 0.001 0.000 0.306 225 S C 0.320 174.662 174.600 -0.430 0.000 1.080 225 S CA -0.600 57.438 58.200 -0.269 0.000 0.925 225 S CB 1.321 64.411 63.200 -0.183 0.000 1.128 225 S HN 0.079 nan 8.310 nan 0.000 0.451 226 S N 2.257 117.666 115.700 -0.485 0.000 2.595 226 S HA 0.009 4.480 4.470 0.001 0.000 0.235 226 S C 1.063 175.475 174.600 -0.313 0.000 0.974 226 S CA 0.828 58.676 58.200 -0.586 0.000 0.942 226 S CB -0.047 62.919 63.200 -0.391 0.000 0.766 226 S HN 0.613 nan 8.310 nan 0.000 0.536 227 E N -0.103 119.932 120.200 -0.275 0.000 2.606 227 E HA 0.259 4.609 4.350 0.001 0.000 0.224 227 E C 1.429 177.864 176.600 -0.275 0.000 0.930 227 E CA 0.130 56.379 56.400 -0.253 0.000 1.125 227 E CB 0.249 29.853 29.700 -0.160 0.000 1.123 227 E HN 0.186 nan 8.360 nan 0.000 0.522 228 K N -0.395 119.864 120.400 -0.235 0.000 2.116 228 K HA 0.176 4.496 4.320 0.001 0.000 0.203 228 K C 0.827 177.295 176.600 -0.221 0.000 1.052 228 K CA 1.020 57.199 56.287 -0.181 0.000 0.952 228 K CB 0.383 32.805 32.500 -0.130 0.000 0.729 228 K HN 0.083 nan 8.250 nan 0.000 0.446 229 G N -1.376 107.276 108.800 -0.247 0.000 2.684 229 G HA2 0.404 4.365 3.960 0.001 0.000 0.290 229 G HA3 0.404 4.365 3.960 0.001 0.000 0.290 229 G C -0.618 174.182 174.900 -0.168 0.000 1.425 229 G CA -0.723 44.241 45.100 -0.227 0.000 0.822 229 G HN 0.006 nan 8.290 nan 0.000 0.482 230 F N 0.565 120.630 119.950 0.193 0.000 2.704 230 F HA 0.491 5.019 4.527 0.001 0.000 0.304 230 F C 1.821 177.465 175.800 -0.259 0.000 1.094 230 F CA 0.078 58.165 58.000 0.146 0.000 1.275 230 F CB 0.311 39.337 39.000 0.044 0.000 1.073 230 F HN 0.842 nan 8.300 nan 0.000 0.586 231 A N 1.041 123.832 122.820 -0.048 0.000 2.739 231 A HA -0.342 3.978 4.320 0.001 0.000 0.296 231 A C 1.427 178.899 177.584 -0.187 0.000 1.488 231 A CA 0.973 52.847 52.037 -0.271 0.000 0.746 231 A CB -2.414 16.101 19.000 -0.807 0.000 1.047 231 A HN 0.425 nan 8.150 nan 0.000 0.477 232 E N 0.297 120.485 120.200 -0.021 0.000 2.333 232 E HA -0.121 4.229 4.350 0.001 0.000 0.198 232 E C 1.188 177.761 176.600 -0.045 0.000 1.007 232 E CA 1.603 57.983 56.400 -0.032 0.000 0.845 232 E CB -0.093 29.597 29.700 -0.017 0.000 0.766 232 E HN 0.682 nan 8.360 nan 0.000 0.507 233 D N -0.422 119.957 120.400 -0.036 0.000 2.218 233 D HA -0.105 4.536 4.640 0.001 0.000 0.204 233 D C 1.704 177.980 176.300 -0.041 0.000 0.976 233 D CA 0.765 54.754 54.000 -0.019 0.000 0.853 233 D CB -0.027 40.774 40.800 0.002 0.000 0.939 233 D HN 0.348 nan 8.370 nan 0.000 0.481 234 I N 0.340 120.861 120.570 -0.083 0.000 2.286 234 I HA -0.188 3.982 4.170 0.001 0.000 0.245 234 I C 2.097 178.168 176.117 -0.078 0.000 1.104 234 I CA 0.910 62.156 61.300 -0.090 0.000 1.397 234 I CB -0.240 37.677 38.000 -0.139 0.000 1.072 234 I HN -0.061 nan 8.210 nan 0.000 0.417 235 T N 0.362 114.865 114.554 -0.085 0.000 2.833 235 T HA -0.178 4.172 4.350 0.001 0.000 0.269 235 T C 1.591 176.259 174.700 -0.053 0.000 1.054 235 T CA 1.314 63.373 62.100 -0.068 0.000 1.135 235 T CB -0.249 68.578 68.868 -0.068 0.000 0.869 235 T HN 0.425 nan 8.240 nan 0.000 0.466 236 E N 0.074 120.247 120.200 -0.044 0.000 2.371 236 E HA 0.213 4.563 4.350 0.001 0.000 0.194 236 E C 1.603 178.185 176.600 -0.030 0.000 1.012 236 E CA 0.278 56.658 56.400 -0.033 0.000 0.860 236 E CB -0.001 29.688 29.700 -0.019 0.000 0.811 236 E HN 0.506 nan 8.360 nan 0.000 0.502 237 G N 2.494 111.276 108.800 -0.030 0.000 2.148 237 G HA2 -0.359 3.602 3.960 0.001 0.000 0.254 237 G HA3 -0.359 3.602 3.960 0.001 0.000 0.254 237 G C 0.218 175.122 174.900 0.006 0.000 0.981 237 G CA 0.402 45.487 45.100 -0.025 0.000 0.670 237 G HN 0.227 nan 8.290 nan 0.000 0.528 238 K N 0.279 120.694 120.400 0.024 0.000 2.489 238 K HA 0.275 4.595 4.320 0.001 0.000 0.278 238 K C 0.713 177.374 176.600 0.101 0.000 1.000 238 K CA -0.468 55.864 56.287 0.074 0.000 1.012 238 K CB 0.055 32.601 32.500 0.076 0.000 0.903 238 K HN 0.019 nan 8.250 nan 0.000 0.485 239 L N 5.264 126.594 121.223 0.179 0.000 2.399 239 L HA 0.070 4.411 4.340 0.001 0.000 0.257 239 L C 0.448 177.482 176.870 0.273 0.000 1.236 239 L CA 0.328 55.280 54.840 0.187 0.000 1.144 239 L CB -0.903 41.307 42.059 0.251 0.000 1.379 239 L HN 0.701 nan 8.230 nan 0.000 0.414 240 S N 0.052 115.858 115.700 0.178 0.000 2.624 240 S HA 0.154 4.624 4.470 0.001 0.000 0.263 240 S C 1.232 175.845 174.600 0.021 0.000 1.287 240 S CA -0.411 57.915 58.200 0.210 0.000 0.990 240 S CB 0.854 64.132 63.200 0.130 0.000 0.950 240 S HN 0.383 nan 8.310 nan 0.000 0.561 241 F N 2.452 122.238 119.950 -0.274 0.000 2.065 241 F HA 0.065 4.592 4.527 0.001 0.000 0.298 241 F C -1.054 174.573 175.800 -0.289 0.000 1.112 241 F CA 1.596 59.208 58.000 -0.647 0.000 1.212 241 F CB -1.375 37.291 39.000 -0.557 0.000 0.975 241 F HN 0.474 nan 8.300 nan 0.000 0.476 242 P HA -0.187 nan 4.420 nan 0.000 0.217 242 P C 2.022 179.284 177.300 -0.064 0.000 1.150 242 P CA 1.430 64.553 63.100 0.037 0.000 0.832 242 P CB -0.080 31.679 31.700 0.097 0.000 0.787 243 I N -1.089 119.438 120.570 -0.072 0.000 2.315 243 I HA -0.145 4.026 4.170 0.001 0.000 0.248 243 I C 2.207 178.235 176.117 -0.148 0.000 1.117 243 I CA 1.431 62.680 61.300 -0.086 0.000 1.404 243 I CB -1.243 36.726 38.000 -0.052 0.000 1.071 243 I HN -0.132 nan 8.210 nan 0.000 0.419 244 V N 0.644 120.424 119.914 -0.222 0.000 2.343 244 V HA -0.291 3.829 4.120 0.001 0.000 0.247 244 V C 2.624 178.524 176.094 -0.324 0.000 1.051 244 V CA 1.937 64.065 62.300 -0.286 0.000 1.036 244 V CB -0.991 30.603 31.823 -0.381 0.000 0.654 244 V HN 0.493 nan 8.190 nan 0.000 0.451 245 H N 0.781 119.549 119.070 -0.503 0.000 2.321 245 H HA -0.160 4.397 4.556 0.001 0.000 0.300 245 H C 2.226 177.395 175.328 -0.266 0.000 1.087 245 H CA 2.062 57.821 56.048 -0.482 0.000 1.319 245 H CB 0.035 29.430 29.762 -0.613 0.000 1.379 245 H HN 0.384 nan 8.280 nan 0.000 0.501 246 A N 1.188 123.929 122.820 -0.131 0.000 1.933 246 A HA -0.070 4.250 4.320 0.001 0.000 0.218 246 A C 2.871 180.406 177.584 -0.082 0.000 1.175 246 A CA 1.115 53.093 52.037 -0.098 0.000 0.628 246 A CB -0.783 18.186 19.000 -0.052 0.000 0.814 246 A HN 0.430 nan 8.150 nan 0.000 0.444 247 L N -0.319 120.828 121.223 -0.126 0.000 2.093 247 L HA -0.164 4.177 4.340 0.001 0.000 0.208 247 L C 2.312 179.184 176.870 0.003 0.000 1.085 247 L CA 1.083 55.864 54.840 -0.099 0.000 0.755 247 L CB -0.458 41.493 42.059 -0.181 0.000 0.904 247 L HN 0.432 nan 8.230 nan 0.000 0.435 248 N N -0.476 118.149 118.700 -0.125 0.000 2.250 248 N HA -0.146 4.595 4.740 0.001 0.000 0.181 248 N C 1.825 177.236 175.510 -0.165 0.000 1.017 248 N CA 1.012 53.974 53.050 -0.146 0.000 0.866 248 N CB -0.111 38.248 38.487 -0.213 0.000 0.985 248 N HN 0.193 nan 8.380 nan 0.000 0.429 249 F N 2.668 122.370 119.950 -0.413 0.000 2.069 249 F HA -0.254 4.273 4.527 0.000 0.000 0.298 249 F C 2.683 178.375 175.800 -0.179 0.000 1.113 249 F CA 2.146 59.920 58.000 -0.377 0.000 1.214 249 F CB -0.700 37.991 39.000 -0.514 0.000 0.978 249 F HN 0.048 nan 8.300 nan 0.000 0.474 250 T N -1.588 113.071 114.554 0.174 0.000 2.788 250 T HA -0.247 4.104 4.350 0.001 0.000 0.268 250 T C 1.909 176.583 174.700 -0.043 0.000 1.044 250 T CA 1.518 63.692 62.100 0.124 0.000 1.139 250 T CB -0.508 68.491 68.868 0.218 0.000 0.867 250 T HN 0.195 nan 8.240 nan 0.000 0.454 251 K N 1.551 121.920 120.400 -0.051 0.000 2.009 251 K HA -0.070 4.250 4.320 0.001 0.000 0.210 251 K C 2.398 178.873 176.600 -0.209 0.000 1.049 251 K CA 2.203 58.368 56.287 -0.204 0.000 0.929 251 K CB -1.281 31.114 32.500 -0.176 0.000 0.714 251 K HN 0.383 nan 8.250 nan 0.000 0.440 252 T N 1.272 115.686 114.554 -0.233 0.000 2.720 252 T HA -0.071 4.280 4.350 0.001 0.000 0.268 252 T C 1.297 175.819 174.700 -0.296 0.000 1.037 252 T CA 1.452 63.395 62.100 -0.262 0.000 1.144 252 T CB -0.093 68.591 68.868 -0.307 0.000 0.864 252 T HN 0.190 nan 8.240 nan 0.000 0.444 253 K N 0.375 120.535 120.400 -0.401 0.000 2.444 253 K HA 0.237 4.557 4.320 0.001 0.000 0.193 253 K C 1.483 177.965 176.600 -0.196 0.000 1.024 253 K CA 0.481 56.558 56.287 -0.350 0.000 1.077 253 K CB 0.129 32.317 32.500 -0.520 0.000 0.833 253 K HN 0.473 nan 8.250 nan 0.000 0.517 254 G N 2.156 110.854 108.800 -0.170 0.000 2.153 254 G HA2 -0.304 3.656 3.960 0.001 0.000 0.252 254 G HA3 -0.304 3.656 3.960 0.001 0.000 0.252 254 G C -0.103 174.753 174.900 -0.074 0.000 0.994 254 G CA -0.007 45.023 45.100 -0.118 0.000 0.698 254 G HN 0.438 nan 8.290 nan 0.000 0.521 255 Q N 0.681 120.451 119.800 -0.051 0.000 2.815 255 Q HA 0.291 4.631 4.340 0.001 0.000 0.235 255 Q C 1.718 177.734 176.000 0.026 0.000 1.354 255 Q CA 0.355 56.166 55.803 0.013 0.000 0.953 255 Q CB 0.032 28.815 28.738 0.076 0.000 1.613 255 Q HN 0.440 nan 8.270 nan 0.000 0.572 256 T N 0.703 115.253 114.554 -0.005 0.000 2.684 256 T HA -0.242 4.109 4.350 0.001 0.000 0.267 256 T C 1.615 176.346 174.700 0.050 0.000 1.036 256 T CA 1.719 63.818 62.100 -0.002 0.000 1.148 256 T CB 0.059 68.913 68.868 -0.023 0.000 0.863 256 T HN 0.517 nan 8.240 nan 0.000 0.436 257 E N 1.021 121.246 120.200 0.041 0.000 2.077 257 E HA -0.165 4.185 4.350 0.001 0.000 0.193 257 E C 2.284 178.920 176.600 0.060 0.000 0.989 257 E CA 1.354 57.781 56.400 0.044 0.000 0.800 257 E CB -0.188 29.530 29.700 0.031 0.000 0.746 257 E HN 0.457 nan 8.360 nan 0.000 0.452 258 Q N -1.144 118.699 119.800 0.072 0.000 2.079 258 Q HA -0.136 4.204 4.340 0.001 0.000 0.200 258 Q C 2.012 178.061 176.000 0.082 0.000 0.974 258 Q CA 1.762 57.608 55.803 0.072 0.000 0.840 258 Q CB -0.447 28.343 28.738 0.087 0.000 0.898 258 Q HN 0.511 nan 8.270 nan 0.000 0.430 259 H N 0.555 119.628 119.070 0.005 0.000 2.289 259 H HA -0.098 4.459 4.556 0.000 0.000 0.296 259 H C 1.403 176.722 175.328 -0.015 0.000 1.091 259 H CA 2.184 58.225 56.048 -0.011 0.000 1.274 259 H CB -0.049 29.699 29.762 -0.024 0.000 1.364 259 H HN 0.332 nan 8.280 nan 0.000 0.490 260 N N -0.762 118.025 118.700 0.145 0.000 2.244 260 N HA -0.154 4.587 4.740 0.001 0.000 0.183 260 N C 1.754 177.264 175.510 -0.001 0.000 1.016 260 N CA 0.838 53.926 53.050 0.064 0.000 0.866 260 N CB 0.018 38.550 38.487 0.076 0.000 0.980 260 N HN 0.403 nan 8.380 nan 0.000 0.430 261 E N 1.596 121.799 120.200 0.005 0.000 2.106 261 E HA -0.055 4.296 4.350 0.001 0.000 0.192 261 E C 1.731 178.311 176.600 -0.033 0.000 0.984 261 E CA 0.843 57.239 56.400 -0.006 0.000 0.806 261 E CB -0.130 29.576 29.700 0.009 0.000 0.750 261 E HN 0.309 nan 8.360 nan 0.000 0.458 262 I N 0.227 120.763 120.570 -0.057 0.000 2.163 262 I HA -0.301 3.869 4.170 0.001 0.000 0.243 262 I C 2.288 178.341 176.117 -0.106 0.000 1.085 262 I CA 1.059 62.307 61.300 -0.087 0.000 1.347 262 I CB -0.281 37.644 38.000 -0.125 0.000 1.044 262 I HN 0.173 nan 8.210 nan 0.000 0.408 263 L N 0.011 121.148 121.223 -0.142 0.000 2.017 263 L HA -0.220 4.120 4.340 0.001 0.000 0.208 263 L C 2.790 179.619 176.870 -0.069 0.000 1.073 263 L CA 1.309 56.077 54.840 -0.120 0.000 0.745 263 L CB -0.633 41.350 42.059 -0.127 0.000 0.894 263 L HN 0.221 nan 8.230 nan 0.000 0.432 264 R N 0.795 121.266 120.500 -0.048 0.000 2.083 264 R HA -0.198 4.142 4.340 0.001 0.000 0.237 264 R C 2.316 178.595 176.300 -0.035 0.000 1.137 264 R CA 1.790 57.870 56.100 -0.032 0.000 0.951 264 R CB -0.312 29.977 30.300 -0.018 0.000 0.851 264 R HN 0.294 nan 8.270 nan 0.000 0.434 265 I N 0.905 121.453 120.570 -0.036 0.000 2.226 265 I HA -0.316 3.854 4.170 0.001 0.000 0.245 265 I C 2.277 178.368 176.117 -0.045 0.000 1.100 265 I CA 1.180 62.459 61.300 -0.036 0.000 1.374 265 I CB -0.258 37.722 38.000 -0.033 0.000 1.057 265 I HN 0.248 nan 8.210 nan 0.000 0.413 266 L N 0.173 121.365 121.223 -0.052 0.000 2.042 266 L HA -0.224 4.117 4.340 0.001 0.000 0.210 266 L C 2.438 179.277 176.870 -0.052 0.000 1.076 266 L CA 1.356 56.164 54.840 -0.053 0.000 0.749 266 L CB -0.466 41.559 42.059 -0.056 0.000 0.893 266 L HN 0.273 nan 8.230 nan 0.000 0.432 267 L N -0.696 120.497 121.223 -0.051 0.000 2.376 267 L HA -0.158 4.182 4.340 0.001 0.000 0.219 267 L C 2.302 179.144 176.870 -0.047 0.000 1.133 267 L CA 0.515 55.324 54.840 -0.052 0.000 0.816 267 L CB -0.246 41.785 42.059 -0.048 0.000 0.933 267 L HN 0.301 nan 8.230 nan 0.000 0.449 268 L N -0.677 120.522 121.223 -0.041 0.000 2.201 268 L HA -0.075 4.265 4.340 0.001 0.000 0.212 268 L C 0.681 177.528 176.870 -0.039 0.000 1.105 268 L CA 0.091 54.910 54.840 -0.035 0.000 0.775 268 L CB -0.166 41.876 42.059 -0.029 0.000 0.913 268 L HN 0.264 nan 8.230 nan 0.000 0.440 269 R N 0.537 121.010 120.500 -0.045 0.000 3.264 269 R HA -0.149 4.191 4.340 0.001 0.000 0.251 269 R C 0.180 176.456 176.300 -0.041 0.000 0.971 269 R CA 0.716 56.788 56.100 -0.046 0.000 0.658 269 R CB -3.017 27.255 30.300 -0.048 0.000 1.095 269 R HN 0.241 nan 8.270 nan 0.000 0.443 270 T N -1.642 112.888 114.554 -0.041 0.000 2.922 270 T HA 0.426 4.776 4.350 0.001 0.000 0.285 270 T C 0.998 175.677 174.700 -0.035 0.000 1.005 270 T CA -0.020 62.061 62.100 -0.032 0.000 1.061 270 T CB 1.038 69.891 68.868 -0.025 0.000 1.007 270 T HN 0.241 nan 8.240 nan 0.000 0.502 271 S N 2.191 117.881 115.700 -0.017 0.000 2.539 271 S HA 0.152 4.623 4.470 0.001 0.000 0.221 271 S C 0.271 174.883 174.600 0.022 0.000 0.987 271 S CA -0.451 57.746 58.200 -0.005 0.000 0.929 271 S CB 0.051 63.254 63.200 0.004 0.000 0.832 271 S HN 0.805 nan 8.310 nan 0.000 0.492 272 D N 2.949 123.360 120.400 0.017 0.000 2.382 272 D HA -0.015 4.626 4.640 0.001 0.000 0.259 272 D C 1.229 177.573 176.300 0.073 0.000 1.224 272 D CA 0.228 54.253 54.000 0.042 0.000 0.894 272 D CB 0.815 41.632 40.800 0.029 0.000 1.127 272 D HN 0.364 nan 8.370 nan 0.000 0.487 273 K N 3.502 123.982 120.400 0.133 0.000 2.147 273 K HA -0.165 4.155 4.320 0.001 0.000 0.205 273 K C 0.745 177.484 176.600 0.231 0.000 1.049 273 K CA 0.987 57.433 56.287 0.265 0.000 0.936 273 K CB 0.187 32.857 32.500 0.283 0.000 0.722 273 K HN 0.321 nan 8.250 nan 0.000 0.446 274 D N 1.248 121.726 120.400 0.129 0.000 2.149 274 D HA -0.039 4.601 4.640 0.001 0.000 0.201 274 D C 2.123 178.476 176.300 0.088 0.000 0.972 274 D CA 1.051 55.112 54.000 0.101 0.000 0.835 274 D CB 0.001 40.838 40.800 0.062 0.000 0.966 274 D HN 0.308 nan 8.370 nan 0.000 0.476 275 I N 1.149 121.756 120.570 0.062 0.000 2.315 275 I HA -0.209 3.961 4.170 0.001 0.000 0.248 275 I C 2.366 178.499 176.117 0.027 0.000 1.117 275 I CA 0.941 62.262 61.300 0.035 0.000 1.404 275 I CB -0.079 37.929 38.000 0.014 0.000 1.071 275 I HN -0.109 nan 8.210 nan 0.000 0.419 276 K N 0.339 120.750 120.400 0.018 0.000 2.057 276 K HA -0.189 4.131 4.320 0.001 0.000 0.207 276 K C 2.086 178.721 176.600 0.058 0.000 1.049 276 K CA 1.172 57.427 56.287 -0.053 0.000 0.931 276 K CB -0.248 32.088 32.500 -0.272 0.000 0.714 276 K HN 0.130 nan 8.250 nan 0.000 0.440 277 L N 2.148 123.502 121.223 0.218 0.000 2.056 277 L HA -0.147 4.193 4.340 0.001 0.000 0.207 277 L C 2.261 179.205 176.870 0.122 0.000 1.078 277 L CA 1.751 56.734 54.840 0.239 0.000 0.749 277 L CB -0.491 41.701 42.059 0.222 0.000 0.901 277 L HN 0.044 nan 8.230 nan 0.000 0.433 278 K N -0.722 119.733 120.400 0.091 0.000 2.020 278 K HA -0.261 4.059 4.320 0.001 0.000 0.212 278 K C 2.177 178.809 176.600 0.053 0.000 1.050 278 K CA 2.217 58.545 56.287 0.069 0.000 0.929 278 K CB -0.497 32.032 32.500 0.049 0.000 0.714 278 K HN 0.303 nan 8.250 nan 0.000 0.443 279 L N 1.664 122.904 121.223 0.028 0.000 2.042 279 L HA -0.139 4.202 4.340 0.001 0.000 0.210 279 L C 2.079 178.949 176.870 -0.000 0.000 1.076 279 L CA 1.556 56.399 54.840 0.004 0.000 0.749 279 L CB -0.327 41.719 42.059 -0.021 0.000 0.893 279 L HN 0.306 nan 8.230 nan 0.000 0.432 280 I N -0.655 119.921 120.570 0.011 0.000 2.264 280 I HA -0.295 3.875 4.170 0.001 0.000 0.248 280 I C 2.310 178.408 176.117 -0.031 0.000 1.111 280 I CA 1.010 62.308 61.300 -0.004 0.000 1.382 280 I CB -0.396 37.631 38.000 0.045 0.000 1.060 280 I HN 0.404 nan 8.210 nan 0.000 0.418 281 Q N 0.179 119.992 119.800 0.023 0.000 2.297 281 Q HA -0.031 4.309 4.340 0.001 0.000 0.204 281 Q C 2.276 178.322 176.000 0.076 0.000 0.962 281 Q CA 1.172 57.003 55.803 0.047 0.000 0.879 281 Q CB -0.050 28.829 28.738 0.235 0.000 0.947 281 Q HN 0.586 nan 8.270 nan 0.000 0.462 282 I N 0.488 121.091 120.570 0.056 0.000 2.202 282 I HA -0.253 3.918 4.170 0.001 0.000 0.242 282 I C 2.081 178.186 176.117 -0.021 0.000 1.091 282 I CA 0.922 62.250 61.300 0.047 0.000 1.368 282 I CB -0.189 37.827 38.000 0.028 0.000 1.058 282 I HN 0.139 nan 8.210 nan 0.000 0.410 283 L N 0.131 121.320 121.223 -0.057 0.000 2.201 283 L HA -0.182 4.158 4.340 0.001 0.000 0.212 283 L C 2.452 179.226 176.870 -0.160 0.000 1.105 283 L CA 1.005 55.789 54.840 -0.094 0.000 0.775 283 L CB -0.592 41.424 42.059 -0.071 0.000 0.913 283 L HN 0.279 nan 8.230 nan 0.000 0.440 284 E N 0.783 120.832 120.200 -0.252 0.000 2.033 284 E HA -0.136 4.215 4.350 0.001 0.000 0.189 284 E C 1.893 178.183 176.600 -0.518 0.000 0.979 284 E CA 1.663 57.770 56.400 -0.489 0.000 0.802 284 E CB -0.170 29.018 29.700 -0.853 0.000 0.763 284 E HN 0.399 nan 8.360 nan 0.000 0.449 285 F N -0.137 119.797 119.950 -0.027 0.000 2.505 285 F HA 0.185 4.712 4.527 0.000 0.000 0.289 285 F C 2.191 177.971 175.800 -0.033 0.000 1.101 285 F CA 0.658 58.644 58.000 -0.024 0.000 1.446 285 F CB 0.200 39.195 39.000 -0.008 0.000 1.123 285 F HN 0.120 nan 8.300 nan 0.000 0.564 286 D N 0.029 120.495 120.400 0.110 0.000 2.269 286 D HA -0.100 4.540 4.640 0.001 0.000 0.220 286 D C 1.950 178.193 176.300 -0.094 0.000 0.962 286 D CA 1.862 55.898 54.000 0.060 0.000 0.884 286 D CB 0.230 41.077 40.800 0.079 0.000 1.023 286 D HN 0.309 nan 8.370 nan 0.000 0.484 287 T N -2.385 112.019 114.554 -0.249 0.000 3.001 287 T HA 0.060 4.411 4.350 0.001 0.000 0.251 287 T C 0.647 174.983 174.700 -0.605 0.000 1.040 287 T CA -0.078 61.594 62.100 -0.712 0.000 0.985 287 T CB 0.090 68.692 68.868 -0.444 0.000 1.011 287 T HN 0.060 nan 8.240 nan 0.000 0.509 288 N N 1.359 119.883 118.700 -0.293 0.000 2.721 288 N HA -0.165 4.575 4.740 0.001 0.000 0.249 288 N C 0.749 176.149 175.510 -0.182 0.000 1.072 288 N CA 0.907 53.843 53.050 -0.190 0.000 0.710 288 N CB -1.827 36.582 38.487 -0.130 0.000 0.993 288 N HN 0.469 nan 8.380 nan 0.000 0.547 289 S N 0.053 115.647 115.700 -0.177 0.000 2.428 289 S HA 0.063 4.533 4.470 0.001 0.000 0.230 289 S C 2.083 176.650 174.600 -0.055 0.000 1.014 289 S CA 0.467 58.549 58.200 -0.197 0.000 0.957 289 S CB 0.207 63.404 63.200 -0.004 0.000 0.784 289 S HN 0.380 nan 8.310 nan 0.000 0.499 290 L N 0.975 122.190 121.223 -0.013 0.000 2.056 290 L HA -0.077 4.263 4.340 0.001 0.000 0.207 290 L C 2.820 179.787 176.870 0.161 0.000 1.078 290 L CA 1.258 56.173 54.840 0.126 0.000 0.749 290 L CB -0.754 41.323 42.059 0.030 0.000 0.901 290 L HN 0.323 nan 8.230 nan 0.000 0.433 291 A N -0.602 122.244 122.820 0.042 0.000 1.898 291 A HA -0.275 4.046 4.320 0.001 0.000 0.216 291 A C 2.209 179.792 177.584 -0.002 0.000 1.181 291 A CA 1.321 53.368 52.037 0.018 0.000 0.620 291 A CB -0.929 18.072 19.000 0.000 0.000 0.819 291 A HN 0.456 nan 8.150 nan 0.000 0.442 292 Y N 1.376 121.586 120.300 -0.149 0.000 2.151 292 Y HA -0.236 4.314 4.550 0.001 0.000 0.284 292 Y C 2.561 178.415 175.900 -0.077 0.000 1.166 292 Y CA 2.449 60.446 58.100 -0.172 0.000 1.163 292 Y CB -0.542 37.614 38.460 -0.507 0.000 0.974 292 Y HN 0.310 nan 8.280 nan 0.000 0.511 293 T N 0.367 114.968 114.554 0.078 0.000 2.857 293 T HA -0.157 4.193 4.350 0.001 0.000 0.266 293 T C 1.853 176.347 174.700 -0.344 0.000 1.048 293 T CA 1.488 63.587 62.100 -0.001 0.000 1.139 293 T CB -0.228 68.752 68.868 0.187 0.000 0.874 293 T HN 0.293 nan 8.240 nan 0.000 0.455 294 K N 1.384 121.517 120.400 -0.446 0.000 2.057 294 K HA -0.135 4.185 4.320 0.001 0.000 0.207 294 K C 2.317 178.710 176.600 -0.346 0.000 1.049 294 K CA 1.279 57.195 56.287 -0.618 0.000 0.931 294 K CB -0.190 32.092 32.500 -0.363 0.000 0.714 294 K HN 0.284 nan 8.250 nan 0.000 0.440 295 N N -0.129 118.427 118.700 -0.239 0.000 2.171 295 N HA -0.169 4.572 4.740 0.001 0.000 0.184 295 N C 1.906 177.291 175.510 -0.209 0.000 1.021 295 N CA 0.883 53.815 53.050 -0.196 0.000 0.854 295 N CB -0.133 38.255 38.487 -0.166 0.000 0.994 295 N HN 0.168 nan 8.380 nan 0.000 0.426 296 F N 1.826 121.520 119.950 -0.427 0.000 2.126 296 F HA -0.090 4.437 4.527 0.001 0.000 0.299 296 F C 2.261 177.844 175.800 -0.362 0.000 1.096 296 F CA 1.220 58.975 58.000 -0.409 0.000 1.255 296 F CB -0.113 38.609 39.000 -0.462 0.000 0.997 296 F HN 0.004 nan 8.300 nan 0.000 0.479 297 I N 0.195 120.633 120.570 -0.221 0.000 2.179 297 I HA -0.371 3.799 4.170 0.001 0.000 0.242 297 I C 1.970 177.946 176.117 -0.235 0.000 1.088 297 I CA 1.985 63.130 61.300 -0.258 0.000 1.357 297 I CB -0.793 37.015 38.000 -0.320 0.000 1.051 297 I HN 0.187 nan 8.210 nan 0.000 0.409 298 N N 0.193 118.761 118.700 -0.220 0.000 2.137 298 N HA -0.253 4.487 4.740 0.001 0.000 0.190 298 N C 1.876 177.284 175.510 -0.170 0.000 1.017 298 N CA 1.104 54.053 53.050 -0.169 0.000 0.859 298 N CB -0.103 38.296 38.487 -0.146 0.000 1.002 298 N HN 0.448 nan 8.380 nan 0.000 0.428 299 Q N 0.528 120.194 119.800 -0.223 0.000 2.079 299 Q HA -0.076 4.265 4.340 0.001 0.000 0.200 299 Q C 2.143 177.997 176.000 -0.243 0.000 0.974 299 Q CA 0.909 56.569 55.803 -0.237 0.000 0.840 299 Q CB -0.022 28.518 28.738 -0.331 0.000 0.898 299 Q HN 0.430 nan 8.270 nan 0.000 0.430 300 L N -0.275 120.767 121.223 -0.301 0.000 2.017 300 L HA -0.181 4.159 4.340 0.001 0.000 0.208 300 L C 2.335 179.103 176.870 -0.170 0.000 1.073 300 L CA 0.795 55.478 54.840 -0.263 0.000 0.745 300 L CB -0.492 41.405 42.059 -0.269 0.000 0.894 300 L HN 0.096 nan 8.230 nan 0.000 0.432 301 V N 0.124 119.952 119.914 -0.143 0.000 2.407 301 V HA -0.251 3.870 4.120 0.001 0.000 0.248 301 V C 2.144 178.212 176.094 -0.043 0.000 1.055 301 V CA 1.666 63.917 62.300 -0.083 0.000 1.049 301 V CB -0.704 31.072 31.823 -0.077 0.000 0.662 301 V HN 0.489 nan 8.190 nan 0.000 0.455 302 N N -0.162 118.502 118.700 -0.060 0.000 2.309 302 N HA -0.083 4.657 4.740 0.001 0.000 0.182 302 N C 1.703 177.219 175.510 0.011 0.000 1.018 302 N CA 1.230 54.264 53.050 -0.027 0.000 0.876 302 N CB -0.346 38.113 38.487 -0.047 0.000 0.972 302 N HN 0.449 nan 8.380 nan 0.000 0.434 303 M N -0.307 119.293 119.600 0.000 0.000 2.358 303 M HA -0.034 4.446 4.480 0.001 0.000 0.264 303 M C 1.490 177.905 176.300 0.191 0.000 1.064 303 M CA 1.062 56.413 55.300 0.085 0.000 1.093 303 M CB 0.013 32.621 32.600 0.012 0.000 1.401 303 M HN 0.097 nan 8.290 nan 0.000 0.440 304 I N -0.837 119.810 120.570 0.129 0.000 2.685 304 I HA -0.141 4.029 4.170 0.001 0.000 0.251 304 I C 2.088 178.296 176.117 0.152 0.000 1.102 304 I CA 0.653 62.077 61.300 0.207 0.000 1.442 304 I CB -0.178 37.948 38.000 0.210 0.000 1.194 304 I HN 0.073 nan 8.210 nan 0.000 0.448 305 K N 0.998 121.456 120.400 0.096 0.000 2.281 305 K HA -0.108 4.212 4.320 0.001 0.000 0.203 305 K C 0.550 177.186 176.600 0.059 0.000 1.046 305 K CA 0.997 57.326 56.287 0.070 0.000 0.938 305 K CB -0.096 32.430 32.500 0.042 0.000 0.737 305 K HN 0.297 nan 8.250 nan 0.000 0.458 306 N N 1.158 119.897 118.700 0.064 0.000 2.328 306 N HA -0.029 4.712 4.740 0.001 0.000 0.247 306 N C -0.746 174.797 175.510 0.055 0.000 1.165 306 N CA 0.177 53.255 53.050 0.047 0.000 0.873 306 N CB 0.652 39.158 38.487 0.033 0.000 1.125 306 N HN 0.078 nan 8.380 nan 0.000 0.513 307 D N 0.241 120.690 120.400 0.082 0.000 2.741 307 D HA 0.164 4.804 4.640 0.001 0.000 0.233 307 D C 0.880 177.199 176.300 0.031 0.000 1.160 307 D CA -0.120 53.923 54.000 0.070 0.000 1.003 307 D CB -0.074 40.823 40.800 0.162 0.000 1.064 307 D HN -0.098 nan 8.370 nan 0.000 0.503 308 N N 0.867 119.574 118.700 0.012 0.000 2.171 308 N HA -0.087 4.654 4.740 0.001 0.000 0.184 308 N C 0.731 176.237 175.510 -0.005 0.000 1.021 308 N CA 0.787 53.840 53.050 0.005 0.000 0.854 308 N CB 0.151 38.639 38.487 0.002 0.000 0.994 308 N HN 0.441 nan 8.380 nan 0.000 0.426 309 E N 0.818 121.005 120.200 -0.023 0.000 2.461 309 E HA 0.020 4.371 4.350 0.001 0.000 0.196 309 E C -0.431 176.156 176.600 -0.022 0.000 1.129 309 E CA -0.106 56.277 56.400 -0.029 0.000 0.902 309 E CB -0.353 29.316 29.700 -0.052 0.000 0.963 309 E HN 0.238 nan 8.360 nan 0.000 0.503 310 N N 1.745 120.443 118.700 -0.004 0.000 2.702 310 N HA -0.224 4.516 4.740 0.001 0.000 0.255 310 N C 0.714 176.267 175.510 0.072 0.000 0.983 310 N CA 1.379 54.455 53.050 0.043 0.000 0.768 310 N CB -0.803 37.718 38.487 0.056 0.000 0.918 310 N HN 0.555 nan 8.380 nan 0.000 0.540 311 K N -1.867 118.460 120.400 -0.122 0.000 2.305 311 K HA -0.035 4.285 4.320 0.001 0.000 0.199 311 K C 1.201 177.574 176.600 -0.379 0.000 1.047 311 K CA 0.868 56.962 56.287 -0.321 0.000 0.976 311 K CB 0.048 32.240 32.500 -0.512 0.000 0.765 311 K HN 0.435 nan 8.250 nan 0.000 0.474 312 Y N 1.074 121.399 120.300 0.041 0.000 2.569 312 Y HA 0.275 4.826 4.550 0.001 0.000 0.278 312 Y C 1.003 176.995 175.900 0.152 0.000 1.130 312 Y CA -1.134 57.044 58.100 0.130 0.000 1.280 312 Y CB 0.330 38.918 38.460 0.213 0.000 1.379 312 Y HN -0.195 nan 8.280 nan 0.000 0.508 313 L N 3.259 124.591 121.223 0.181 0.000 2.492 313 L HA 0.031 4.371 4.340 0.001 0.000 0.280 313 L C -1.909 174.949 176.870 -0.021 0.000 1.240 313 L CA -1.725 53.052 54.840 -0.105 0.000 0.831 313 L CB -0.040 41.990 42.059 -0.047 0.000 1.100 313 L HN -0.036 nan 8.230 nan 0.000 0.505 329 E N 0.843 121.090 120.200 0.080 0.000 2.333 329 E HA -0.094 4.256 4.350 0.001 0.000 0.198 329 E C 1.740 178.462 176.600 0.204 0.000 1.007 329 E CA 0.582 57.059 56.400 0.128 0.000 0.845 329 E CB -0.044 29.709 29.700 0.088 0.000 0.766 329 E HN 0.252 nan 8.360 nan 0.000 0.507 330 L N 0.303 121.620 121.223 0.158 0.000 1.956 330 L HA -0.216 4.124 4.340 0.001 0.000 0.216 330 L C 1.977 178.970 176.870 0.205 0.000 1.073 330 L CA 2.030 56.980 54.840 0.182 0.000 0.762 330 L CB -0.998 41.142 42.059 0.134 0.000 0.889 330 L HN 0.320 nan 8.230 nan 0.000 0.433 331 L N -1.626 119.702 121.223 0.175 0.000 2.013 331 L HA -0.290 4.050 4.340 0.001 0.000 0.212 331 L C 2.602 179.598 176.870 0.210 0.000 1.073 331 L CA 2.042 56.978 54.840 0.160 0.000 0.753 331 L CB -1.135 41.002 42.059 0.130 0.000 0.890 331 L HN 0.435 nan 8.230 nan 0.000 0.432 332 Y N 0.772 121.155 120.300 0.139 0.000 2.128 332 Y HA -0.265 4.286 4.550 0.001 0.000 0.284 332 Y C 2.431 178.510 175.900 0.299 0.000 1.154 332 Y CA 1.530 59.764 58.100 0.223 0.000 1.149 332 Y CB -0.201 38.378 38.460 0.198 0.000 0.976 332 Y HN 0.008 nan 8.280 nan 0.000 0.505 333 I N -0.113 120.620 120.570 0.271 0.000 2.179 333 I HA -0.343 3.827 4.170 0.001 0.000 0.242 333 I C 2.321 178.517 176.117 0.132 0.000 1.088 333 I CA 1.719 63.133 61.300 0.189 0.000 1.357 333 I CB -0.487 37.660 38.000 0.245 0.000 1.051 333 I HN 0.271 nan 8.210 nan 0.000 0.409 334 I N 0.718 121.363 120.570 0.126 0.000 2.226 334 I HA -0.297 3.874 4.170 0.001 0.000 0.245 334 I C 1.966 178.082 176.117 -0.003 0.000 1.100 334 I CA 1.364 62.707 61.300 0.071 0.000 1.374 334 I CB -0.561 37.482 38.000 0.071 0.000 1.057 334 I HN 0.253 nan 8.210 nan 0.000 0.413 335 D N -0.292 120.077 120.400 -0.052 0.000 2.219 335 D HA -0.132 4.508 4.640 0.001 0.000 0.205 335 D C 1.584 177.660 176.300 -0.374 0.000 0.970 335 D CA 1.258 55.136 54.000 -0.204 0.000 0.851 335 D CB -0.215 40.431 40.800 -0.257 0.000 0.943 335 D HN 0.464 nan 8.370 nan 0.000 0.488 336 H N -0.102 118.892 119.070 -0.126 0.000 2.487 336 H HA 0.128 4.684 4.556 0.001 0.000 0.290 336 H C 1.558 176.811 175.328 -0.125 0.000 1.081 336 H CA -0.280 55.659 56.048 -0.182 0.000 1.116 336 H CB 0.598 30.236 29.762 -0.206 0.000 1.560 336 H HN 0.019 nan 8.280 nan 0.000 0.548 337 L N 0.617 121.865 121.223 0.042 0.000 2.187 337 L HA -0.136 4.204 4.340 0.001 0.000 0.213 337 L C 2.075 179.070 176.870 0.208 0.000 1.100 337 L CA 1.194 56.125 54.840 0.150 0.000 0.765 337 L CB -0.294 41.860 42.059 0.158 0.000 0.904 337 L HN 0.067 nan 8.230 nan 0.000 0.437 338 S N -0.516 115.206 115.700 0.036 0.000 2.447 338 S HA -0.092 4.379 4.470 0.001 0.000 0.233 338 S C 1.435 176.041 174.600 0.011 0.000 1.006 338 S CA 0.985 59.181 58.200 -0.007 0.000 0.957 338 S CB -0.271 62.878 63.200 -0.085 0.000 0.773 338 S HN 0.605 nan 8.310 nan 0.000 0.507 339 E N 0.890 121.000 120.200 -0.150 0.000 2.479 339 E HA 0.169 4.519 4.350 0.001 0.000 0.193 339 E C 0.504 177.025 176.600 -0.131 0.000 1.049 339 E CA -0.113 56.103 56.400 -0.306 0.000 0.870 339 E CB -0.173 28.916 29.700 -1.018 0.000 0.944 339 E HN 0.429 nan 8.360 nan 0.000 0.492 340 L N 0.000 121.240 121.223 0.029 0.000 2.949 340 L HA 0.000 4.340 4.340 0.001 0.000 0.249 340 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 340 L CB 0.000 41.972 42.059 -0.145 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502