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_B 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 1.139 121.539 120.400 0.000 0.000 2.155 3 K HA 0.009 4.330 4.320 0.001 0.000 0.203 3 K C 1.544 178.144 176.600 0.000 0.000 1.052 3 K CA 1.059 57.346 56.287 0.000 0.000 0.948 3 K CB -0.359 32.141 32.500 0.000 0.000 0.728 3 K HN 0.500 nan 8.250 nan 0.000 0.448 4 N N 1.468 120.168 118.700 0.000 0.000 2.092 4 N HA -0.124 4.616 4.740 0.001 0.000 0.189 4 N C 1.732 177.242 175.510 0.000 0.000 1.040 4 N CA 1.160 54.211 53.050 0.000 0.000 0.845 4 N CB -0.225 38.262 38.487 0.000 0.000 1.017 4 N HN -0.017 nan 8.380 nan 0.000 0.426 5 K N 1.058 121.458 120.400 0.000 0.000 2.097 5 K HA 0.046 4.366 4.320 0.001 0.000 0.205 5 K C 1.865 178.466 176.600 0.001 0.000 1.050 5 K CA 0.688 56.976 56.287 0.001 0.000 0.938 5 K CB -0.412 32.088 32.500 0.000 0.000 0.718 5 K HN 0.118 nan 8.250 nan 0.000 0.442 6 M N 0.828 120.428 119.600 0.001 0.000 2.073 6 M HA -0.238 4.243 4.480 0.001 0.000 0.258 6 M C 1.488 177.788 176.300 0.001 0.000 1.070 6 M CA 1.990 57.290 55.300 0.001 0.000 1.103 6 M CB -0.516 32.085 32.600 0.001 0.000 1.321 6 M HN 0.217 nan 8.290 nan 0.000 0.405 7 E N -0.028 120.173 120.200 0.001 0.000 2.085 7 E HA -0.184 4.166 4.350 0.001 0.000 0.194 7 E C 1.978 178.579 176.600 0.001 0.000 0.994 7 E CA 1.455 57.856 56.400 0.001 0.000 0.801 7 E CB -0.202 29.499 29.700 0.001 0.000 0.743 7 E HN 0.689 nan 8.360 nan 0.000 0.453 8 A N 1.486 124.306 122.820 0.001 0.000 1.898 8 A HA -0.205 4.115 4.320 0.001 0.000 0.216 8 A C 1.936 179.521 177.584 0.002 0.000 1.181 8 A CA 1.402 53.440 52.037 0.001 0.000 0.620 8 A CB -0.239 18.762 19.000 0.001 0.000 0.819 8 A HN 0.044 nan 8.150 nan 0.000 0.442 9 K N -0.553 119.848 120.400 0.002 0.000 2.148 9 K HA -0.020 4.300 4.320 0.001 0.000 0.204 9 K C 1.690 178.293 176.600 0.003 0.000 1.050 9 K CA 0.968 57.257 56.287 0.003 0.000 0.942 9 K CB -0.196 32.305 32.500 0.003 0.000 0.724 9 K HN 0.372 nan 8.250 nan 0.000 0.446 10 I N 1.498 122.070 120.570 0.003 0.000 2.286 10 I HA -0.219 3.951 4.170 0.001 0.000 0.245 10 I C 2.098 178.217 176.117 0.003 0.000 1.104 10 I CA 1.519 62.821 61.300 0.003 0.000 1.397 10 I CB -0.988 37.013 38.000 0.002 0.000 1.072 10 I HN 0.212 nan 8.210 nan 0.000 0.417 11 D N 0.829 121.231 120.400 0.002 0.000 2.123 11 D HA -0.278 4.362 4.640 0.001 0.000 0.196 11 D C 2.195 178.497 176.300 0.003 0.000 0.992 11 D CA 1.546 55.547 54.000 0.002 0.000 0.833 11 D CB 0.076 40.877 40.800 0.001 0.000 0.954 11 D HN 0.383 nan 8.370 nan 0.000 0.455 12 E N -0.676 119.526 120.200 0.003 0.000 2.085 12 E HA -0.213 4.138 4.350 0.001 0.000 0.194 12 E C 2.140 178.743 176.600 0.006 0.000 0.994 12 E CA 0.822 57.225 56.400 0.004 0.000 0.801 12 E CB -0.215 29.487 29.700 0.004 0.000 0.743 12 E HN 0.346 nan 8.360 nan 0.000 0.453 13 L N 1.562 122.789 121.223 0.007 0.000 1.994 13 L HA -0.152 4.189 4.340 0.001 0.000 0.208 13 L C 2.411 179.286 176.870 0.008 0.000 1.071 13 L CA 1.973 56.819 54.840 0.009 0.000 0.745 13 L CB -0.501 41.564 42.059 0.009 0.000 0.892 13 L HN 0.453 nan 8.230 nan 0.000 0.431 14 I N -3.436 117.136 120.570 0.005 0.000 3.001 14 I HA -0.079 4.092 4.170 0.001 0.000 0.268 14 I C 1.325 177.443 176.117 0.002 0.000 1.267 14 I CA 1.087 62.389 61.300 0.003 0.000 1.472 14 I CB -0.632 37.369 38.000 0.001 0.000 1.089 14 I HN 0.295 nan 8.210 nan 0.000 0.468 15 N N 1.507 120.208 118.700 0.003 0.000 2.280 15 N HA 0.134 4.874 4.740 0.001 0.000 0.192 15 N C -0.190 175.322 175.510 0.003 0.000 1.109 15 N CA 0.096 53.147 53.050 0.002 0.000 0.855 15 N CB 0.196 38.684 38.487 0.001 0.000 0.974 15 N HN 0.460 nan 8.380 nan 0.000 0.482 16 N N 0.611 119.315 118.700 0.006 0.000 2.471 16 N HA 0.189 4.930 4.740 0.001 0.000 0.288 16 N C -0.602 174.914 175.510 0.010 0.000 1.220 16 N CA -0.370 52.685 53.050 0.009 0.000 0.893 16 N CB 1.201 39.696 38.487 0.013 0.000 1.256 16 N HN -0.083 nan 8.380 nan 0.000 0.534 17 D N 0.913 121.321 120.400 0.014 0.000 2.368 17 D HA 0.178 4.819 4.640 0.001 0.000 0.240 17 D C -1.832 174.484 176.300 0.026 0.000 1.169 17 D CA -0.462 53.546 54.000 0.015 0.000 0.906 17 D CB 0.097 40.908 40.800 0.018 0.000 1.187 17 D HN 0.284 nan 8.370 nan 0.000 0.435 18 P HA 0.009 nan 4.420 nan 0.000 0.268 18 P C -0.380 176.975 177.300 0.091 0.000 1.205 18 P CA -0.230 62.896 63.100 0.044 0.000 0.771 18 P CB 0.519 32.232 31.700 0.021 0.000 0.858 19 V N 4.794 124.770 119.914 0.103 0.000 2.508 19 V HA 0.153 4.273 4.120 0.001 0.000 0.281 19 V C 0.120 176.359 176.094 0.242 0.000 1.041 19 V CA 0.090 62.465 62.300 0.126 0.000 1.016 19 V CB 0.199 32.065 31.823 0.073 0.000 0.984 19 V HN 0.659 nan 8.190 nan 0.000 0.478 20 W N 5.462 126.755 121.300 -0.011 0.000 3.132 20 W HA 0.515 5.175 4.660 0.000 0.000 0.337 20 W C -0.193 176.320 176.519 -0.009 0.000 1.082 20 W CA -0.661 56.675 57.345 -0.015 0.000 1.242 20 W CB 2.344 31.797 29.460 -0.012 0.000 1.354 20 W HN 0.665 nan 8.180 nan 0.000 0.461 21 S N 1.540 116.959 115.700 -0.468 0.000 2.722 21 S HA 0.331 4.802 4.470 0.001 0.000 0.292 21 S C 1.063 175.391 174.600 -0.454 0.000 1.135 21 S CA 0.073 58.059 58.200 -0.356 0.000 1.003 21 S CB 1.707 64.741 63.200 -0.276 0.000 1.067 21 S HN 0.507 nan 8.310 nan 0.000 0.546 22 S N 0.432 115.997 115.700 -0.224 0.000 2.453 22 S HA -0.132 4.339 4.470 0.001 0.000 0.231 22 S C 1.506 175.990 174.600 -0.195 0.000 1.005 22 S CA 0.726 58.833 58.200 -0.155 0.000 0.949 22 S CB -0.647 62.514 63.200 -0.064 0.000 0.774 22 S HN 0.695 nan 8.310 nan 0.000 0.510 23 Q N 2.056 121.719 119.800 -0.229 0.000 2.083 23 Q HA 0.109 4.449 4.340 0.001 0.000 0.198 23 Q C 2.062 177.880 176.000 -0.304 0.000 0.969 23 Q CA 1.403 57.083 55.803 -0.204 0.000 0.838 23 Q CB -0.474 28.163 28.738 -0.168 0.000 0.900 23 Q HN 0.508 nan 8.270 nan 0.000 0.436 24 N N 0.490 118.859 118.700 -0.552 0.000 2.069 24 N HA -0.196 4.545 4.740 0.001 0.000 0.191 24 N C 1.675 176.787 175.510 -0.663 0.000 1.031 24 N CA 1.362 53.893 53.050 -0.866 0.000 0.852 24 N CB -0.313 37.042 38.487 -1.886 0.000 1.018 24 N HN 0.227 nan 8.380 nan 0.000 0.423 25 E N 0.922 120.780 120.200 -0.569 0.000 2.097 25 E HA -0.071 4.279 4.350 0.001 0.000 0.196 25 E C 1.825 178.442 176.600 0.028 0.000 1.000 25 E CA 1.315 57.736 56.400 0.035 0.000 0.804 25 E CB -0.266 29.513 29.700 0.133 0.000 0.740 25 E HN 0.182 nan 8.360 nan 0.000 0.454 26 S N -0.211 115.458 115.700 -0.052 0.000 2.368 26 S HA -0.080 4.391 4.470 0.001 0.000 0.224 26 S C 1.912 176.498 174.600 -0.023 0.000 1.029 26 S CA 1.031 59.221 58.200 -0.017 0.000 0.988 26 S CB -0.297 62.886 63.200 -0.028 0.000 0.838 26 S HN 0.251 nan 8.310 nan 0.000 0.462 27 L N 1.161 122.350 121.223 -0.057 0.000 2.012 27 L HA -0.126 4.214 4.340 0.001 0.000 0.210 27 L C 2.006 178.864 176.870 -0.021 0.000 1.073 27 L CA 0.919 55.738 54.840 -0.036 0.000 0.748 27 L CB -0.583 41.445 42.059 -0.051 0.000 0.891 27 L HN 0.309 nan 8.230 nan 0.000 0.431 28 I N -0.802 119.772 120.570 0.008 0.000 2.830 28 I HA -0.152 4.018 4.170 0.001 0.000 0.263 28 I C 2.234 178.350 176.117 -0.001 0.000 1.230 28 I CA 1.140 62.443 61.300 0.005 0.000 1.480 28 I CB -1.010 36.994 38.000 0.007 0.000 1.095 28 I HN 0.149 nan 8.210 nan 0.000 0.455 29 S N 0.231 115.947 115.700 0.026 0.000 2.558 29 S HA 0.031 4.501 4.470 0.001 0.000 0.217 29 S C 1.769 176.356 174.600 -0.023 0.000 0.975 29 S CA 0.031 58.270 58.200 0.066 0.000 0.912 29 S CB 0.137 63.406 63.200 0.115 0.000 0.776 29 S HN 0.410 nan 8.310 nan 0.000 0.526 30 K N 1.744 122.041 120.400 -0.171 0.000 2.044 30 K HA -0.129 4.192 4.320 0.001 0.000 0.210 30 K C -0.984 175.132 176.600 -0.807 0.000 1.049 30 K CA 1.610 57.637 56.287 -0.434 0.000 0.927 30 K CB -1.166 31.013 32.500 -0.535 0.000 0.713 30 K HN 0.268 nan 8.250 nan 0.000 0.443 31 P HA -0.167 nan 4.420 nan 0.000 0.218 31 P C 0.913 178.151 177.300 -0.103 0.000 1.149 31 P CA 1.032 63.782 63.100 -0.584 0.000 0.817 31 P CB 0.023 31.590 31.700 -0.222 0.000 0.785 32 Y N 0.526 120.747 120.300 -0.131 0.000 2.243 32 Y HA -0.099 4.451 4.550 0.001 0.000 0.293 32 Y C 1.926 177.826 175.900 -0.000 0.000 1.124 32 Y CA 1.405 59.489 58.100 -0.027 0.000 1.159 32 Y CB -0.673 37.787 38.460 0.001 0.000 1.008 32 Y HN -0.141 nan 8.280 nan 0.000 0.527 33 N N -0.672 118.074 118.700 0.077 0.000 2.223 33 N HA -0.224 4.516 4.740 0.001 0.000 0.185 33 N C 1.923 177.430 175.510 -0.005 0.000 1.016 33 N CA 1.440 54.510 53.050 0.033 0.000 0.863 33 N CB -0.758 37.775 38.487 0.075 0.000 0.983 33 N HN 0.543 nan 8.380 nan 0.000 0.429 34 H N 0.802 119.851 119.070 -0.035 0.000 2.353 34 H HA 0.008 4.565 4.556 0.000 0.000 0.300 34 H C 1.986 177.311 175.328 -0.005 0.000 1.090 34 H CA 0.968 57.056 56.048 0.066 0.000 1.327 34 H CB -0.159 29.775 29.762 0.287 0.000 1.383 34 H HN 0.169 nan 8.280 nan 0.000 0.508 35 I N 0.873 121.396 120.570 -0.080 0.000 2.830 35 I HA -0.185 3.985 4.170 0.001 0.000 0.263 35 I C 1.974 177.958 176.117 -0.222 0.000 1.230 35 I CA 0.299 61.506 61.300 -0.154 0.000 1.480 35 I CB -0.027 37.893 38.000 -0.134 0.000 1.095 35 I HN 0.257 nan 8.210 nan 0.000 0.455 36 L N 0.223 121.289 121.223 -0.262 0.000 2.362 36 L HA -0.174 4.166 4.340 0.001 0.000 0.219 36 L C 2.096 178.900 176.870 -0.111 0.000 1.134 36 L CA 0.862 55.590 54.840 -0.186 0.000 0.807 36 L CB -0.369 41.605 42.059 -0.141 0.000 0.927 36 L HN 0.330 nan 8.230 nan 0.000 0.447 37 L N -0.412 120.726 121.223 -0.142 0.000 2.551 37 L HA -0.065 4.276 4.340 0.001 0.000 0.228 37 L C 1.395 178.216 176.870 -0.082 0.000 1.153 37 L CA 0.410 55.183 54.840 -0.112 0.000 0.851 37 L CB -0.431 41.529 42.059 -0.166 0.000 0.959 37 L HN 0.152 nan 8.230 nan 0.000 0.451 38 K N 2.155 122.508 120.400 -0.079 0.000 2.218 38 K HA 0.258 4.578 4.320 0.001 0.000 0.276 38 K C -2.225 174.386 176.600 0.018 0.000 1.022 38 K CA -1.334 54.938 56.287 -0.024 0.000 0.946 38 K CB 1.260 33.748 32.500 -0.020 0.000 1.000 38 K HN -0.138 nan 8.250 nan 0.000 0.468 39 P HA 0.369 nan 4.420 nan 0.000 0.314 39 P C 0.102 177.480 177.300 0.130 0.000 1.306 39 P CA -0.017 63.133 63.100 0.084 0.000 0.782 39 P CB 1.105 32.861 31.700 0.092 0.000 1.337 40 G N -0.763 108.148 108.800 0.186 0.000 2.211 40 G HA2 -0.218 3.743 3.960 0.001 0.000 0.201 40 G HA3 -0.218 3.743 3.960 0.001 0.000 0.201 40 G C 1.109 176.136 174.900 0.212 0.000 0.997 40 G CA 0.438 45.699 45.100 0.268 0.000 0.652 40 G HN 0.650 nan 8.290 nan 0.000 0.500 41 K N 0.531 121.005 120.400 0.123 0.000 2.103 41 K HA -0.075 4.245 4.320 0.001 0.000 0.207 41 K C 2.113 178.736 176.600 0.038 0.000 1.048 41 K CA 1.448 57.775 56.287 0.067 0.000 0.930 41 K CB -0.257 32.273 32.500 0.050 0.000 0.716 41 K HN 0.393 nan 8.250 nan 0.000 0.444 42 N N -0.010 118.697 118.700 0.011 0.000 2.244 42 N HA -0.110 4.630 4.740 0.001 0.000 0.183 42 N C 1.711 177.142 175.510 -0.132 0.000 1.016 42 N CA 0.984 53.983 53.050 -0.085 0.000 0.866 42 N CB -0.193 38.199 38.487 -0.159 0.000 0.980 42 N HN 0.150 nan 8.380 nan 0.000 0.430 43 F N 1.333 121.297 119.950 0.022 0.000 2.146 43 F HA -0.069 4.458 4.527 0.001 0.000 0.298 43 F C 2.695 178.495 175.800 -0.000 0.000 1.096 43 F CA 0.935 58.950 58.000 0.025 0.000 1.275 43 F CB -0.032 38.984 39.000 0.028 0.000 1.008 43 F HN -0.075 nan 8.300 nan 0.000 0.480 44 R N 0.105 120.685 120.500 0.133 0.000 2.092 44 R HA -0.148 4.192 4.340 0.001 0.000 0.231 44 R C 2.103 178.402 176.300 -0.002 0.000 1.119 44 R CA 1.003 57.103 56.100 0.001 0.000 0.970 44 R CB -0.545 29.683 30.300 -0.120 0.000 0.864 44 R HN 0.255 nan 8.270 nan 0.000 0.440 45 L N 0.882 122.106 121.223 0.001 0.000 2.093 45 L HA -0.120 4.220 4.340 0.001 0.000 0.208 45 L C 1.750 178.623 176.870 0.006 0.000 1.085 45 L CA 1.979 56.816 54.840 -0.005 0.000 0.755 45 L CB -0.717 41.334 42.059 -0.013 0.000 0.904 45 L HN 0.231 nan 8.230 nan 0.000 0.435 46 N N -0.659 118.047 118.700 0.009 0.000 2.036 46 N HA -0.279 4.462 4.740 0.001 0.000 0.195 46 N C 1.858 177.412 175.510 0.074 0.000 1.037 46 N CA 2.020 55.089 53.050 0.032 0.000 0.855 46 N CB -0.434 38.078 38.487 0.041 0.000 1.033 46 N HN 0.344 nan 8.380 nan 0.000 0.423 47 L N 0.625 121.908 121.223 0.099 0.000 2.042 47 L HA -0.048 4.293 4.340 0.001 0.000 0.210 47 L C 1.968 178.885 176.870 0.078 0.000 1.076 47 L CA 1.519 56.428 54.840 0.115 0.000 0.749 47 L CB -0.600 41.531 42.059 0.121 0.000 0.893 47 L HN 0.383 nan 8.230 nan 0.000 0.432 48 I N -1.864 118.730 120.570 0.041 0.000 2.179 48 I HA -0.282 3.889 4.170 0.001 0.000 0.242 48 I C 2.327 178.459 176.117 0.025 0.000 1.088 48 I CA 1.194 62.509 61.300 0.025 0.000 1.357 48 I CB -0.325 37.678 38.000 0.004 0.000 1.051 48 I HN 0.081 nan 8.210 nan 0.000 0.409 49 V N 0.506 120.434 119.914 0.022 0.000 2.287 49 V HA -0.288 3.833 4.120 0.001 0.000 0.248 49 V C 2.541 178.648 176.094 0.023 0.000 1.053 49 V CA 1.654 63.963 62.300 0.016 0.000 1.027 49 V CB -0.686 31.141 31.823 0.008 0.000 0.646 49 V HN 0.449 nan 8.190 nan 0.000 0.447 50 Q N -0.369 119.457 119.800 0.043 0.000 2.050 50 Q HA -0.108 4.232 4.340 0.001 0.000 0.202 50 Q C 2.190 178.211 176.000 0.035 0.000 0.980 50 Q CA 1.779 57.611 55.803 0.048 0.000 0.840 50 Q CB -0.516 28.272 28.738 0.085 0.000 0.898 50 Q HN 0.604 nan 8.270 nan 0.000 0.424 51 I N 1.109 121.707 120.570 0.046 0.000 2.567 51 I HA -0.222 3.949 4.170 0.001 0.000 0.257 51 I C 2.068 178.184 176.117 -0.003 0.000 1.184 51 I CA 0.684 62.003 61.300 0.030 0.000 1.451 51 I CB -0.347 37.686 38.000 0.055 0.000 1.089 51 I HN 0.285 nan 8.210 nan 0.000 0.441 52 N N 1.051 119.752 118.700 0.001 0.000 2.550 52 N HA -0.096 4.644 4.740 0.001 0.000 0.186 52 N C 1.836 177.337 175.510 -0.014 0.000 1.110 52 N CA 0.221 53.264 53.050 -0.012 0.000 0.912 52 N CB 0.165 38.649 38.487 -0.005 0.000 0.968 52 N HN 0.350 nan 8.380 nan 0.000 0.448 53 R N -0.245 120.249 120.500 -0.010 0.000 2.148 53 R HA -0.023 4.317 4.340 0.001 0.000 0.227 53 R C 1.821 178.111 176.300 -0.017 0.000 1.103 53 R CA 0.767 56.861 56.100 -0.011 0.000 0.983 53 R CB 0.195 30.490 30.300 -0.008 0.000 0.874 53 R HN 0.110 nan 8.270 nan 0.000 0.451 54 V N 0.022 119.920 119.914 -0.028 0.000 2.949 54 V HA -0.069 4.051 4.120 0.001 0.000 0.245 54 V C 1.917 177.980 176.094 -0.053 0.000 1.086 54 V CA 0.943 63.224 62.300 -0.032 0.000 1.097 54 V CB 0.086 31.880 31.823 -0.049 0.000 0.762 54 V HN 0.206 nan 8.190 nan 0.000 0.470 55 M N -0.503 119.043 119.600 -0.091 0.000 2.334 55 M HA 0.166 4.646 4.480 0.001 0.000 0.266 55 M C 0.700 176.976 176.300 -0.041 0.000 1.082 55 M CA 0.508 55.729 55.300 -0.131 0.000 1.141 55 M CB -0.974 31.541 32.600 -0.142 0.000 1.380 55 M HN 0.409 nan 8.290 nan 0.000 0.440 56 N N 1.795 120.481 118.700 -0.023 0.000 2.738 56 N HA -0.147 4.593 4.740 0.001 0.000 0.249 56 N C -0.761 174.747 175.510 -0.002 0.000 1.047 56 N CA 0.400 53.447 53.050 -0.006 0.000 0.707 56 N CB -1.969 36.520 38.487 0.003 0.000 0.937 56 N HN 0.402 nan 8.380 nan 0.000 0.545 57 L N 0.813 122.032 121.223 -0.006 0.000 2.417 57 L HA 0.351 4.691 4.340 0.001 0.000 0.268 57 L C -1.233 175.639 176.870 0.002 0.000 1.158 57 L CA -1.359 53.482 54.840 0.001 0.000 0.819 57 L CB 0.067 42.126 42.059 0.001 0.000 1.112 57 L HN -0.078 nan 8.230 nan 0.000 0.458 58 P HA 0.070 nan 4.420 nan 0.000 0.269 58 P C -0.154 177.149 177.300 0.004 0.000 1.215 58 P CA -0.332 62.770 63.100 0.004 0.000 0.780 58 P CB 0.897 32.601 31.700 0.006 0.000 0.898 59 K N 0.916 121.318 120.400 0.002 0.000 2.074 59 K HA -0.187 4.133 4.320 0.001 0.000 0.209 59 K C 1.554 178.157 176.600 0.004 0.000 1.048 59 K CA 1.673 57.961 56.287 0.002 0.000 0.926 59 K CB -0.359 32.141 32.500 0.000 0.000 0.713 59 K HN 0.469 nan 8.250 nan 0.000 0.444 60 D N 0.782 121.185 120.400 0.005 0.000 2.104 60 D HA -0.188 4.452 4.640 0.001 0.000 0.194 60 D C 2.027 178.332 176.300 0.008 0.000 0.994 60 D CA 1.221 55.224 54.000 0.006 0.000 0.830 60 D CB -0.010 40.793 40.800 0.006 0.000 0.959 60 D HN 0.267 nan 8.370 nan 0.000 0.452 61 Q N -0.112 119.694 119.800 0.009 0.000 2.119 61 Q HA -0.137 4.203 4.340 0.001 0.000 0.201 61 Q C 2.309 178.315 176.000 0.011 0.000 0.972 61 Q CA 0.676 56.486 55.803 0.012 0.000 0.847 61 Q CB -0.081 28.666 28.738 0.014 0.000 0.903 61 Q HN 0.146 nan 8.270 nan 0.000 0.433 62 L N 0.299 121.527 121.223 0.008 0.000 2.083 62 L HA -0.086 4.255 4.340 0.001 0.000 0.209 62 L C 2.146 179.022 176.870 0.009 0.000 1.083 62 L CA 1.867 56.711 54.840 0.007 0.000 0.752 62 L CB -0.530 41.531 42.059 0.004 0.000 0.899 62 L HN 0.242 nan 8.230 nan 0.000 0.433 63 A N -0.472 122.353 122.820 0.009 0.000 1.972 63 A HA -0.163 4.158 4.320 0.001 0.000 0.219 63 A C 2.238 179.830 177.584 0.014 0.000 1.169 63 A CA 1.945 53.989 52.037 0.011 0.000 0.635 63 A CB -0.783 18.223 19.000 0.010 0.000 0.810 63 A HN 0.501 nan 8.150 nan 0.000 0.446 64 I N -0.788 119.791 120.570 0.014 0.000 2.353 64 I HA -0.163 4.008 4.170 0.001 0.000 0.248 64 I C 2.285 178.413 176.117 0.019 0.000 1.119 64 I CA 0.730 62.039 61.300 0.015 0.000 1.417 64 I CB -0.204 37.804 38.000 0.012 0.000 1.078 64 I HN 0.137 nan 8.210 nan 0.000 0.421 65 V N -0.054 119.871 119.914 0.019 0.000 2.343 65 V HA -0.309 3.812 4.120 0.001 0.000 0.247 65 V C 2.612 178.720 176.094 0.022 0.000 1.051 65 V CA 2.238 64.551 62.300 0.023 0.000 1.036 65 V CB -0.459 31.374 31.823 0.017 0.000 0.654 65 V HN 0.440 nan 8.190 nan 0.000 0.451 66 S N -0.896 114.814 115.700 0.017 0.000 2.356 66 S HA -0.289 4.181 4.470 0.001 0.000 0.223 66 S C 2.035 176.653 174.600 0.030 0.000 1.032 66 S CA 2.047 60.257 58.200 0.016 0.000 1.005 66 S CB -0.199 63.008 63.200 0.013 0.000 0.867 66 S HN 0.702 nan 8.310 nan 0.000 0.449 67 Q N 0.098 119.919 119.800 0.034 0.000 2.124 67 Q HA -0.020 4.321 4.340 0.001 0.000 0.202 67 Q C 2.149 178.183 176.000 0.056 0.000 0.977 67 Q CA 1.676 57.507 55.803 0.046 0.000 0.850 67 Q CB -0.237 28.520 28.738 0.032 0.000 0.901 67 Q HN 0.585 nan 8.270 nan 0.000 0.429 68 I N -0.447 120.154 120.570 0.052 0.000 2.252 68 I HA -0.252 3.919 4.170 0.001 0.000 0.245 68 I C 2.110 178.284 176.117 0.094 0.000 1.102 68 I CA 0.746 62.093 61.300 0.078 0.000 1.385 68 I CB -0.163 37.888 38.000 0.085 0.000 1.064 68 I HN 0.050 nan 8.210 nan 0.000 0.414 69 V N 0.581 120.532 119.914 0.062 0.000 2.295 69 V HA -0.250 3.870 4.120 0.001 0.000 0.246 69 V C 2.504 178.645 176.094 0.079 0.000 1.049 69 V CA 1.753 64.076 62.300 0.037 0.000 1.024 69 V CB -0.552 31.261 31.823 -0.018 0.000 0.648 69 V HN 0.395 nan 8.190 nan 0.000 0.447 70 E N -0.135 120.120 120.200 0.091 0.000 2.106 70 E HA -0.138 4.212 4.350 0.001 0.000 0.192 70 E C 2.206 178.934 176.600 0.212 0.000 0.984 70 E CA 1.040 57.526 56.400 0.144 0.000 0.806 70 E CB -0.283 29.493 29.700 0.127 0.000 0.750 70 E HN 0.515 nan 8.360 nan 0.000 0.458 71 L N 0.350 121.685 121.223 0.186 0.000 2.046 71 L HA -0.167 4.174 4.340 0.001 0.000 0.208 71 L C 2.578 179.563 176.870 0.191 0.000 1.077 71 L CA 0.860 55.814 54.840 0.191 0.000 0.747 71 L CB -0.399 41.691 42.059 0.053 0.000 0.896 71 L HN 0.101 nan 8.230 nan 0.000 0.432 72 L N -1.264 120.068 121.223 0.181 0.000 2.056 72 L HA -0.244 4.096 4.340 0.001 0.000 0.207 72 L C 2.686 179.661 176.870 0.175 0.000 1.078 72 L CA 1.174 56.139 54.840 0.208 0.000 0.749 72 L CB -0.711 41.420 42.059 0.120 0.000 0.901 72 L HN 0.315 nan 8.230 nan 0.000 0.433 73 H N 0.583 119.683 119.070 0.049 0.000 2.293 73 H HA -0.150 4.407 4.556 0.001 0.000 0.300 73 H C 2.178 177.527 175.328 0.036 0.000 1.082 73 H CA 1.984 58.035 56.048 0.006 0.000 1.308 73 H CB 0.033 29.771 29.762 -0.041 0.000 1.375 73 H HN 0.192 nan 8.280 nan 0.000 0.495 74 N N -0.144 118.549 118.700 -0.012 0.000 2.120 74 N HA -0.124 4.616 4.740 0.001 0.000 0.188 74 N C 2.117 177.604 175.510 -0.039 0.000 1.024 74 N CA 1.413 54.413 53.050 -0.083 0.000 0.852 74 N CB -0.438 38.019 38.487 -0.050 0.000 1.003 74 N HN 0.301 nan 8.380 nan 0.000 0.424 75 S N 0.575 116.303 115.700 0.047 0.000 2.370 75 S HA -0.130 4.341 4.470 0.001 0.000 0.226 75 S C 2.202 176.721 174.600 -0.134 0.000 1.033 75 S CA 1.496 59.632 58.200 -0.107 0.000 1.011 75 S CB -0.331 62.614 63.200 -0.425 0.000 0.852 75 S HN 0.610 nan 8.310 nan 0.000 0.457 76 S N 1.748 117.431 115.700 -0.028 0.000 2.402 76 S HA 0.056 4.526 4.470 0.001 0.000 0.229 76 S C 1.807 176.368 174.600 -0.066 0.000 1.021 76 S CA 0.654 58.861 58.200 0.012 0.000 0.974 76 S CB -0.608 62.618 63.200 0.043 0.000 0.800 76 S HN 0.438 nan 8.310 nan 0.000 0.484 77 L N 0.548 121.686 121.223 -0.141 0.000 2.072 77 L HA 0.025 4.365 4.340 0.001 0.000 0.205 77 L C 2.660 179.501 176.870 -0.049 0.000 1.079 77 L CA 1.006 55.773 54.840 -0.122 0.000 0.752 77 L CB -0.701 41.234 42.059 -0.206 0.000 0.906 77 L HN 0.309 nan 8.230 nan 0.000 0.436 78 L N -0.197 121.003 121.223 -0.039 0.000 2.012 78 L HA -0.258 4.082 4.340 0.001 0.000 0.210 78 L C 2.500 179.364 176.870 -0.010 0.000 1.073 78 L CA 1.522 56.368 54.840 0.011 0.000 0.748 78 L CB -0.389 41.684 42.059 0.023 0.000 0.891 78 L HN 0.206 nan 8.230 nan 0.000 0.431 79 I N -0.345 120.204 120.570 -0.035 0.000 2.315 79 I HA -0.283 3.887 4.170 0.001 0.000 0.248 79 I C 2.150 178.242 176.117 -0.042 0.000 1.117 79 I CA 1.449 62.730 61.300 -0.031 0.000 1.404 79 I CB -0.255 37.747 38.000 0.004 0.000 1.071 79 I HN 0.288 nan 8.210 nan 0.000 0.419 80 D N 0.915 121.296 120.400 -0.032 0.000 2.144 80 D HA -0.229 4.411 4.640 0.001 0.000 0.199 80 D C 1.718 177.995 176.300 -0.038 0.000 0.984 80 D CA 1.316 55.299 54.000 -0.028 0.000 0.834 80 D CB 0.088 40.879 40.800 -0.015 0.000 0.955 80 D HN 0.193 nan 8.370 nan 0.000 0.465 81 D N -0.310 120.068 120.400 -0.036 0.000 2.178 81 D HA -0.091 4.549 4.640 0.001 0.000 0.202 81 D C 2.113 178.280 176.300 -0.222 0.000 0.974 81 D CA 0.529 54.514 54.000 -0.026 0.000 0.841 81 D CB -0.043 40.814 40.800 0.095 0.000 0.953 81 D HN 0.411 nan 8.370 nan 0.000 0.478 82 I N 0.878 121.237 120.570 -0.351 0.000 2.286 82 I HA -0.172 3.998 4.170 0.001 0.000 0.245 82 I C 2.122 178.104 176.117 -0.225 0.000 1.104 82 I CA 0.900 61.893 61.300 -0.511 0.000 1.397 82 I CB -0.061 37.745 38.000 -0.324 0.000 1.072 82 I HN -0.094 nan 8.210 nan 0.000 0.417 83 E N 0.523 120.650 120.200 -0.121 0.000 2.204 83 E HA -0.193 4.158 4.350 0.001 0.000 0.194 83 E C 0.729 177.305 176.600 -0.041 0.000 0.989 83 E CA 0.942 57.306 56.400 -0.059 0.000 0.824 83 E CB 0.070 29.754 29.700 -0.028 0.000 0.756 83 E HN 0.454 nan 8.360 nan 0.000 0.477 84 D N -0.305 120.069 120.400 -0.043 0.000 2.398 84 D HA -0.001 4.639 4.640 0.001 0.000 0.210 84 D C -0.084 176.209 176.300 -0.011 0.000 1.094 84 D CA -0.018 53.974 54.000 -0.014 0.000 0.839 84 D CB 0.116 40.919 40.800 0.006 0.000 0.963 84 D HN -0.032 nan 8.370 nan 0.000 0.506 85 N N 0.614 119.294 118.700 -0.034 0.000 2.727 85 N HA -0.223 4.517 4.740 0.001 0.000 0.249 85 N C -0.675 174.878 175.510 0.072 0.000 1.048 85 N CA 0.678 53.738 53.050 0.017 0.000 0.714 85 N CB -1.079 37.415 38.487 0.012 0.000 0.959 85 N HN 0.236 nan 8.380 nan 0.000 0.544 86 A N 0.558 123.435 122.820 0.095 0.000 2.409 86 A HA 0.448 4.768 4.320 0.001 0.000 0.262 86 A C -0.708 176.939 177.584 0.106 0.000 1.113 86 A CA -0.607 51.480 52.037 0.085 0.000 0.790 86 A CB 0.639 19.681 19.000 0.069 0.000 1.046 86 A HN 0.310 nan 8.150 nan 0.000 0.496 87 P HA 0.110 nan 4.420 nan 0.000 0.230 87 P C -0.100 177.147 177.300 -0.088 0.000 1.168 87 P CA 0.726 63.779 63.100 -0.079 0.000 0.793 87 P CB 0.224 31.847 31.700 -0.127 0.000 0.851 88 L N -0.704 120.475 121.223 -0.073 0.000 2.371 88 L HA 0.648 4.988 4.340 0.001 0.000 0.262 88 L C -0.166 176.710 176.870 0.010 0.000 1.006 88 L CA -1.151 53.661 54.840 -0.046 0.000 0.818 88 L CB 2.524 44.520 42.059 -0.106 0.000 1.354 88 L HN -0.290 nan 8.230 nan 0.000 0.415 89 R N 1.809 122.332 120.500 0.039 0.000 2.518 89 R HA 0.501 4.842 4.340 0.001 0.000 0.296 89 R C -0.989 175.344 176.300 0.055 0.000 1.080 89 R CA -0.744 55.389 56.100 0.055 0.000 0.922 89 R CB 0.733 31.072 30.300 0.065 0.000 1.184 89 R HN 0.466 nan 8.270 nan 0.000 0.445 90 R N 3.599 124.137 120.500 0.063 0.000 3.267 90 R HA -0.136 4.204 4.340 0.001 0.000 0.254 90 R C 0.919 177.256 176.300 0.061 0.000 0.993 90 R CA 1.304 57.443 56.100 0.065 0.000 0.670 90 R CB -2.073 28.261 30.300 0.056 0.000 1.125 90 R HN 1.340 nan 8.270 nan 0.000 0.434 91 G N -1.370 107.475 108.800 0.074 0.000 2.205 91 G HA2 -0.425 3.535 3.960 0.001 0.000 0.269 91 G HA3 -0.425 3.535 3.960 0.001 0.000 0.269 91 G C 0.229 175.160 174.900 0.052 0.000 0.977 91 G CA 1.064 46.209 45.100 0.076 0.000 0.652 91 G HN 0.534 nan 8.290 nan 0.000 0.539 92 Q N -0.197 119.630 119.800 0.045 0.000 2.297 92 Q HA 0.654 4.994 4.340 0.001 0.000 0.268 92 Q C 0.263 176.302 176.000 0.065 0.000 1.045 92 Q CA -0.175 55.660 55.803 0.054 0.000 0.861 92 Q CB 1.187 29.951 28.738 0.045 0.000 1.344 92 Q HN 0.165 nan 8.270 nan 0.000 0.452 93 T N 1.986 116.585 114.554 0.074 0.000 2.867 93 T HA 0.123 4.473 4.350 0.001 0.000 0.297 93 T C -0.188 174.550 174.700 0.064 0.000 0.989 93 T CA -0.019 62.089 62.100 0.013 0.000 1.159 93 T CB -0.168 68.674 68.868 -0.043 0.000 0.928 93 T HN 0.717 nan 8.240 nan 0.000 0.538 94 T N 1.899 116.436 114.554 -0.028 0.000 2.932 94 T HA 0.076 4.426 4.350 0.001 0.000 0.312 94 T C 1.616 176.271 174.700 -0.075 0.000 1.071 94 T CA -0.742 61.368 62.100 0.015 0.000 1.128 94 T CB 0.631 69.512 68.868 0.022 0.000 0.984 94 T HN 0.413 nan 8.240 nan 0.000 0.549 95 S N 1.519 117.278 115.700 0.099 0.000 2.383 95 S HA -0.185 4.285 4.470 0.001 0.000 0.229 95 S C 1.758 176.425 174.600 0.112 0.000 1.030 95 S CA 1.781 60.048 58.200 0.113 0.000 1.002 95 S CB -0.742 62.638 63.200 0.300 0.000 0.829 95 S HN 1.062 nan 8.310 nan 0.000 0.467 96 H N 0.351 119.459 119.070 0.063 0.000 2.521 96 H HA 0.187 4.743 4.556 0.001 0.000 0.286 96 H C 1.654 176.978 175.328 -0.008 0.000 1.034 96 H CA 0.778 56.855 56.048 0.049 0.000 1.278 96 H CB -0.362 29.421 29.762 0.034 0.000 1.386 96 H HN 0.288 nan 8.280 nan 0.000 0.567 97 L N -0.129 120.775 121.223 -0.531 0.000 2.341 97 L HA 0.058 4.398 4.340 0.001 0.000 0.214 97 L C 1.687 178.376 176.870 -0.302 0.000 1.115 97 L CA 0.632 55.234 54.840 -0.397 0.000 0.820 97 L CB -0.002 41.798 42.059 -0.432 0.000 0.944 97 L HN 0.370 nan 8.230 nan 0.000 0.452 98 I N -1.994 118.343 120.570 -0.387 0.000 3.039 98 I HA -0.076 4.095 4.170 0.001 0.000 0.270 98 I C 1.433 177.158 176.117 -0.653 0.000 1.150 98 I CA 0.740 61.676 61.300 -0.608 0.000 1.448 98 I CB 0.153 37.531 38.000 -1.036 0.000 1.197 98 I HN -0.002 nan 8.210 nan 0.000 0.450 99 F N 1.175 121.061 119.950 -0.107 0.000 2.727 99 F HA 0.459 4.987 4.527 0.002 0.000 0.302 99 F C 1.184 176.977 175.800 -0.012 0.000 1.097 99 F CA 0.122 58.094 58.000 -0.046 0.000 1.330 99 F CB -0.051 38.934 39.000 -0.026 0.000 1.084 99 F HN 0.051 nan 8.300 nan 0.000 0.578 100 G N 0.218 109.076 108.800 0.097 0.000 2.719 100 G HA2 -0.151 3.809 3.960 0.001 0.000 0.686 100 G HA3 -0.151 3.809 3.960 0.001 0.000 0.686 100 G C 0.333 175.319 174.900 0.144 0.000 1.201 100 G CA -0.602 44.554 45.100 0.095 0.000 0.768 100 G HN -0.098 nan 8.290 nan 0.000 0.629 101 V N 2.512 122.505 119.914 0.130 0.000 2.343 101 V HA -0.120 4.000 4.120 0.001 0.000 0.247 101 V C 0.640 176.785 176.094 0.085 0.000 1.051 101 V CA 2.895 65.264 62.300 0.115 0.000 1.036 101 V CB -1.048 30.819 31.823 0.073 0.000 0.654 101 V HN 0.666 nan 8.190 nan 0.000 0.451 102 P HA -0.099 nan 4.420 nan 0.000 0.214 102 P C 2.035 179.376 177.300 0.069 0.000 1.163 102 P CA 1.721 64.857 63.100 0.061 0.000 0.883 102 P CB -0.099 31.632 31.700 0.052 0.000 0.788 103 S N -1.174 114.577 115.700 0.086 0.000 2.382 103 S HA -0.119 4.352 4.470 0.001 0.000 0.228 103 S C 1.865 176.511 174.600 0.078 0.000 1.027 103 S CA 1.783 60.032 58.200 0.081 0.000 0.991 103 S CB -1.313 61.952 63.200 0.108 0.000 0.823 103 S HN 0.286 nan 8.310 nan 0.000 0.469 104 T N 2.349 116.969 114.554 0.109 0.000 2.777 104 T HA 0.093 4.444 4.350 0.001 0.000 0.266 104 T C 1.739 176.479 174.700 0.067 0.000 1.040 104 T CA 0.861 63.024 62.100 0.104 0.000 1.141 104 T CB -0.305 68.660 68.868 0.162 0.000 0.868 104 T HN 0.305 nan 8.240 nan 0.000 0.444 105 I N 1.776 122.381 120.570 0.059 0.000 2.179 105 I HA -0.200 3.970 4.170 0.001 0.000 0.242 105 I C 2.756 178.906 176.117 0.055 0.000 1.088 105 I CA 1.109 62.436 61.300 0.045 0.000 1.357 105 I CB -0.404 37.624 38.000 0.047 0.000 1.051 105 I HN 0.319 nan 8.210 nan 0.000 0.409 106 N N 0.425 119.161 118.700 0.061 0.000 2.120 106 N HA -0.171 4.569 4.740 0.001 0.000 0.188 106 N C 1.736 177.302 175.510 0.093 0.000 1.024 106 N CA 1.991 55.083 53.050 0.070 0.000 0.852 106 N CB 0.064 38.578 38.487 0.044 0.000 1.003 106 N HN 0.265 nan 8.380 nan 0.000 0.424 107 T N 0.630 115.231 114.554 0.078 0.000 2.821 107 T HA 0.032 4.382 4.350 0.001 0.000 0.267 107 T C 1.933 176.696 174.700 0.105 0.000 1.046 107 T CA 1.138 63.308 62.100 0.117 0.000 1.139 107 T CB -0.285 68.630 68.868 0.078 0.000 0.871 107 T HN 0.420 nan 8.240 nan 0.000 0.454 108 A N 2.058 124.892 122.820 0.023 0.000 1.873 108 A HA -0.127 4.194 4.320 0.001 0.000 0.215 108 A C 2.138 179.552 177.584 -0.283 0.000 1.186 108 A CA 1.733 53.695 52.037 -0.124 0.000 0.616 108 A CB -0.831 18.075 19.000 -0.157 0.000 0.823 108 A HN 0.595 nan 8.150 nan 0.000 0.442 109 N N -1.856 116.786 118.700 -0.097 0.000 2.120 109 N HA -0.207 4.533 4.740 0.001 0.000 0.188 109 N C 1.762 177.412 175.510 0.233 0.000 1.024 109 N CA 1.482 54.567 53.050 0.059 0.000 0.852 109 N CB -0.314 38.315 38.487 0.237 0.000 1.003 109 N HN 0.612 nan 8.380 nan 0.000 0.424 110 Y N 1.759 122.116 120.300 0.095 0.000 2.165 110 Y HA -0.179 4.372 4.550 0.001 0.000 0.286 110 Y C 2.155 178.096 175.900 0.069 0.000 1.155 110 Y CA 1.470 59.643 58.100 0.121 0.000 1.164 110 Y CB -0.185 38.284 38.460 0.015 0.000 0.978 110 Y HN 0.032 nan 8.280 nan 0.000 0.513 111 M N -1.097 118.406 119.600 -0.161 0.000 2.296 111 M HA -0.217 4.263 4.480 0.001 0.000 0.265 111 M C 2.002 178.205 176.300 -0.162 0.000 1.064 111 M CA 1.252 56.354 55.300 -0.331 0.000 1.109 111 M CB -1.567 30.812 32.600 -0.368 0.000 1.396 111 M HN 0.462 nan 8.290 nan 0.000 0.430 112 Y N -0.813 119.393 120.300 -0.156 0.000 2.181 112 Y HA -0.250 4.300 4.550 0.001 0.000 0.288 112 Y C 2.205 177.923 175.900 -0.303 0.000 1.146 112 Y CA 0.871 58.837 58.100 -0.224 0.000 1.164 112 Y CB -0.410 37.825 38.460 -0.376 0.000 0.982 112 Y HN 0.051 nan 8.280 nan 0.000 0.515 113 F N -0.573 119.444 119.950 0.111 0.000 2.325 113 F HA -0.148 4.380 4.527 0.000 0.000 0.299 113 F C 2.214 177.930 175.800 -0.140 0.000 1.090 113 F CA 0.654 58.651 58.000 -0.005 0.000 1.392 113 F CB -0.148 38.836 39.000 -0.026 0.000 1.053 113 F HN -0.112 nan 8.300 nan 0.000 0.521 114 R N 0.355 120.754 120.500 -0.168 0.000 2.092 114 R HA -0.024 4.316 4.340 0.001 0.000 0.231 114 R C 2.363 178.586 176.300 -0.127 0.000 1.119 114 R CA 1.141 57.096 56.100 -0.242 0.000 0.970 114 R CB -1.240 28.804 30.300 -0.426 0.000 0.864 114 R HN 0.302 nan 8.270 nan 0.000 0.440 115 A N 1.265 124.045 122.820 -0.066 0.000 1.873 115 A HA -0.135 4.185 4.320 0.001 0.000 0.215 115 A C 2.250 179.756 177.584 -0.129 0.000 1.186 115 A CA 1.422 53.462 52.037 0.005 0.000 0.616 115 A CB -0.487 18.624 19.000 0.185 0.000 0.823 115 A HN 0.269 nan 8.150 nan 0.000 0.442 116 M N -0.787 118.676 119.600 -0.229 0.000 2.106 116 M HA -0.276 4.205 4.480 0.001 0.000 0.259 116 M C 2.364 178.464 176.300 -0.332 0.000 1.068 116 M CA 2.367 57.269 55.300 -0.664 0.000 1.100 116 M CB -0.241 32.146 32.600 -0.355 0.000 1.351 116 M HN 0.634 nan 8.290 nan 0.000 0.404 117 Q N 0.252 119.963 119.800 -0.149 0.000 2.124 117 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 117 Q C 1.887 177.841 176.000 -0.077 0.000 0.977 117 Q CA 1.394 57.147 55.803 -0.084 0.000 0.850 117 Q CB -0.138 28.565 28.738 -0.058 0.000 0.901 117 Q HN 0.620 nan 8.270 nan 0.000 0.429 118 L N -0.380 120.791 121.223 -0.087 0.000 2.201 118 L HA -0.145 4.196 4.340 0.001 0.000 0.212 118 L C 2.233 179.076 176.870 -0.045 0.000 1.105 118 L CA 0.291 55.100 54.840 -0.053 0.000 0.775 118 L CB -0.237 41.799 42.059 -0.038 0.000 0.913 118 L HN 0.131 nan 8.230 nan 0.000 0.440 119 V N -0.037 119.816 119.914 -0.101 0.000 2.332 119 V HA -0.307 3.813 4.120 0.001 0.000 0.248 119 V C 2.571 178.710 176.094 0.075 0.000 1.055 119 V CA 2.160 64.414 62.300 -0.076 0.000 1.038 119 V CB -0.700 30.970 31.823 -0.256 0.000 0.651 119 V HN 0.673 nan 8.190 nan 0.000 0.450 120 S N -0.562 115.221 115.700 0.138 0.000 2.547 120 S HA -0.185 4.285 4.470 0.001 0.000 0.235 120 S C 1.572 176.192 174.600 0.034 0.000 0.980 120 S CA 1.065 59.366 58.200 0.168 0.000 0.941 120 S CB -0.366 62.834 63.200 -0.001 0.000 0.763 120 S HN 0.738 nan 8.310 nan 0.000 0.532 121 Q N -0.034 119.780 119.800 0.024 0.000 2.319 121 Q HA 0.399 4.739 4.340 0.001 0.000 0.202 121 Q C 1.431 177.443 176.000 0.021 0.000 0.896 121 Q CA -0.047 55.760 55.803 0.006 0.000 0.942 121 Q CB -0.023 28.712 28.738 -0.005 0.000 1.083 121 Q HN 0.532 nan 8.270 nan 0.000 0.510 122 L N -0.706 120.545 121.223 0.046 0.000 2.313 122 L HA 0.077 4.418 4.340 0.001 0.000 0.214 122 L C 0.989 177.891 176.870 0.053 0.000 1.119 122 L CA 0.685 55.552 54.840 0.046 0.000 0.809 122 L CB 0.480 42.568 42.059 0.048 0.000 0.933 122 L HN 0.041 nan 8.230 nan 0.000 0.449 123 T N -2.581 112.014 114.554 0.068 0.000 2.733 123 T HA 0.213 4.563 4.350 0.001 0.000 0.312 123 T C 0.310 175.032 174.700 0.036 0.000 1.590 123 T CA 0.099 62.234 62.100 0.059 0.000 1.005 123 T CB 1.491 70.411 68.868 0.086 0.000 1.528 123 T HN 0.061 nan 8.240 nan 0.000 0.496 124 T N -0.769 113.795 114.554 0.016 0.000 3.040 124 T HA 0.385 4.735 4.350 0.001 0.000 0.266 124 T C 0.228 174.929 174.700 0.001 0.000 1.005 124 T CA -0.259 61.828 62.100 -0.021 0.000 0.906 124 T CB -0.069 68.782 68.868 -0.028 0.000 1.082 124 T HN 0.474 nan 8.240 nan 0.000 0.531 125 K N 2.491 122.915 120.400 0.040 0.000 2.402 125 K HA 0.149 4.469 4.320 0.001 0.000 0.285 125 K C 0.749 177.405 176.600 0.095 0.000 1.054 125 K CA -0.296 56.024 56.287 0.055 0.000 1.001 125 K CB 0.860 33.397 32.500 0.061 0.000 0.946 125 K HN 0.161 nan 8.250 nan 0.000 0.473 126 E N 2.751 122.996 120.200 0.075 0.000 2.118 126 E HA -0.153 4.198 4.350 0.001 0.000 0.195 126 E C -0.922 175.791 176.600 0.189 0.000 0.992 126 E CA 1.520 57.991 56.400 0.119 0.000 0.804 126 E CB -0.819 28.924 29.700 0.072 0.000 0.741 126 E HN 0.532 nan 8.360 nan 0.000 0.458 127 P HA -0.087 nan 4.420 nan 0.000 0.215 127 P C 1.722 179.101 177.300 0.132 0.000 1.157 127 P CA 0.535 63.711 63.100 0.127 0.000 0.856 127 P CB -0.023 31.722 31.700 0.076 0.000 0.786 128 L N -1.203 120.091 121.223 0.118 0.000 2.046 128 L HA -0.172 4.169 4.340 0.001 0.000 0.208 128 L C 2.361 179.303 176.870 0.121 0.000 1.077 128 L CA 1.758 56.659 54.840 0.102 0.000 0.747 128 L CB -1.620 40.493 42.059 0.090 0.000 0.896 128 L HN -0.064 nan 8.230 nan 0.000 0.432 129 Y N -0.306 120.025 120.300 0.052 0.000 2.128 129 Y HA -0.358 4.192 4.550 0.001 0.000 0.284 129 Y C 2.766 178.711 175.900 0.075 0.000 1.154 129 Y CA 2.342 60.463 58.100 0.036 0.000 1.149 129 Y CB -0.722 37.742 38.460 0.007 0.000 0.976 129 Y HN 0.508 nan 8.280 nan 0.000 0.505 130 H N -0.341 118.699 119.070 -0.049 0.000 2.352 130 H HA -0.176 4.380 4.556 0.001 0.000 0.299 130 H C 1.796 177.027 175.328 -0.162 0.000 1.097 130 H CA 1.431 57.395 56.048 -0.141 0.000 1.311 130 H CB 0.025 29.798 29.762 0.018 0.000 1.377 130 H HN 0.381 nan 8.280 nan 0.000 0.504 131 N N 0.458 119.200 118.700 0.070 0.000 2.188 131 N HA -0.127 4.614 4.740 0.001 0.000 0.184 131 N C 2.022 177.522 175.510 -0.017 0.000 1.018 131 N CA 0.891 53.949 53.050 0.014 0.000 0.858 131 N CB -0.216 38.280 38.487 0.014 0.000 0.989 131 N HN 0.416 nan 8.380 nan 0.000 0.426 132 L N 0.357 121.535 121.223 -0.074 0.000 2.056 132 L HA -0.070 4.270 4.340 0.001 0.000 0.207 132 L C 2.023 178.827 176.870 -0.109 0.000 1.078 132 L CA 0.674 55.465 54.840 -0.083 0.000 0.749 132 L CB -0.310 41.690 42.059 -0.098 0.000 0.901 132 L HN 0.087 nan 8.230 nan 0.000 0.433 133 I N -0.103 120.305 120.570 -0.271 0.000 2.315 133 I HA -0.217 3.953 4.170 0.001 0.000 0.248 133 I C 2.528 178.646 176.117 0.003 0.000 1.117 133 I CA 1.583 62.749 61.300 -0.223 0.000 1.404 133 I CB -1.181 36.557 38.000 -0.436 0.000 1.071 133 I HN 0.260 nan 8.210 nan 0.000 0.419 134 T N 1.337 115.910 114.554 0.032 0.000 2.788 134 T HA -0.105 4.246 4.350 0.001 0.000 0.268 134 T C 2.059 176.790 174.700 0.052 0.000 1.044 134 T CA 1.157 63.297 62.100 0.065 0.000 1.139 134 T CB -0.165 68.736 68.868 0.055 0.000 0.867 134 T HN 0.207 nan 8.240 nan 0.000 0.454 135 I N 0.226 120.826 120.570 0.049 0.000 2.179 135 I HA -0.124 4.046 4.170 0.001 0.000 0.242 135 I C 2.060 178.216 176.117 0.065 0.000 1.088 135 I CA 1.297 62.625 61.300 0.047 0.000 1.357 135 I CB -0.346 37.682 38.000 0.047 0.000 1.051 135 I HN 0.168 nan 8.210 nan 0.000 0.409 136 F N 1.829 121.742 119.950 -0.063 0.000 2.069 136 F HA -0.319 4.208 4.527 0.001 0.000 0.298 136 F C 2.424 178.174 175.800 -0.083 0.000 1.113 136 F CA 2.004 59.958 58.000 -0.076 0.000 1.214 136 F CB -0.392 38.554 39.000 -0.090 0.000 0.978 136 F HN 0.069 nan 8.300 nan 0.000 0.474 137 N N 0.700 119.482 118.700 0.137 0.000 2.058 137 N HA -0.198 4.542 4.740 0.001 0.000 0.191 137 N C 1.814 177.286 175.510 -0.063 0.000 1.037 137 N CA 2.014 55.082 53.050 0.030 0.000 0.848 137 N CB -0.376 38.159 38.487 0.081 0.000 1.021 137 N HN 0.502 nan 8.380 nan 0.000 0.422 138 E N 0.051 120.233 120.200 -0.031 0.000 2.058 138 E HA -0.154 4.196 4.350 0.001 0.000 0.194 138 E C 1.620 178.177 176.600 -0.071 0.000 0.997 138 E CA 0.928 57.304 56.400 -0.040 0.000 0.801 138 E CB -0.012 29.678 29.700 -0.017 0.000 0.746 138 E HN 0.373 nan 8.360 nan 0.000 0.450 139 E N 0.476 120.619 120.200 -0.095 0.000 2.208 139 E HA -0.089 4.262 4.350 0.001 0.000 0.193 139 E C 2.196 178.697 176.600 -0.165 0.000 0.988 139 E CA 0.472 56.805 56.400 -0.111 0.000 0.828 139 E CB -0.031 29.610 29.700 -0.099 0.000 0.763 139 E HN 0.302 nan 8.360 nan 0.000 0.478 140 L N 0.282 121.349 121.223 -0.260 0.000 2.109 140 L HA -0.062 4.279 4.340 0.001 0.000 0.207 140 L C 2.421 179.245 176.870 -0.076 0.000 1.086 140 L CA 0.529 55.206 54.840 -0.271 0.000 0.760 140 L CB -0.207 41.526 42.059 -0.543 0.000 0.910 140 L HN 0.072 nan 8.230 nan 0.000 0.437 141 I N 0.062 120.569 120.570 -0.105 0.000 2.208 141 I HA -0.325 3.846 4.170 0.001 0.000 0.245 141 I C 2.141 178.243 176.117 -0.025 0.000 1.097 141 I CA 1.119 62.384 61.300 -0.058 0.000 1.363 141 I CB -0.314 37.648 38.000 -0.063 0.000 1.051 141 I HN 0.367 nan 8.210 nan 0.000 0.413 142 N N 0.650 119.320 118.700 -0.050 0.000 2.120 142 N HA -0.180 4.560 4.740 0.001 0.000 0.188 142 N C 1.792 177.263 175.510 -0.063 0.000 1.024 142 N CA 1.148 54.168 53.050 -0.051 0.000 0.852 142 N CB -0.529 37.928 38.487 -0.050 0.000 1.003 142 N HN 0.242 nan 8.380 nan 0.000 0.424 143 L N 1.140 122.312 121.223 -0.086 0.000 2.046 143 L HA -0.137 4.203 4.340 0.001 0.000 0.208 143 L C 2.044 178.798 176.870 -0.193 0.000 1.077 143 L CA 1.825 56.576 54.840 -0.148 0.000 0.747 143 L CB -0.705 41.225 42.059 -0.215 0.000 0.896 143 L HN 0.277 nan 8.230 nan 0.000 0.432 144 H N -0.430 118.564 119.070 -0.126 0.000 2.423 144 H HA -0.045 4.512 4.556 0.001 0.000 0.297 144 H C 2.354 177.626 175.328 -0.094 0.000 1.075 144 H CA 1.431 57.418 56.048 -0.101 0.000 1.342 144 H CB 0.121 29.819 29.762 -0.107 0.000 1.395 144 H HN 0.415 nan 8.280 nan 0.000 0.530 145 R N 0.051 120.552 120.500 0.002 0.000 2.070 145 R HA -0.091 4.250 4.340 0.001 0.000 0.233 145 R C 2.714 178.944 176.300 -0.118 0.000 1.137 145 R CA 1.098 57.163 56.100 -0.058 0.000 0.945 145 R CB -0.471 29.791 30.300 -0.063 0.000 0.845 145 R HN 0.265 nan 8.270 nan 0.000 0.430 146 G N 0.481 109.207 108.800 -0.122 0.000 2.418 146 G HA2 -0.337 3.624 3.960 0.001 0.000 0.217 146 G HA3 -0.337 3.624 3.960 0.001 0.000 0.217 146 G C 1.382 176.173 174.900 -0.181 0.000 1.158 146 G CA 0.745 45.747 45.100 -0.163 0.000 0.771 146 G HN 0.272 nan 8.290 nan 0.000 0.545 147 Q N 0.555 120.270 119.800 -0.143 0.000 2.079 147 Q HA 0.098 4.438 4.340 0.001 0.000 0.200 147 Q C 2.540 178.477 176.000 -0.105 0.000 0.974 147 Q CA 1.961 57.691 55.803 -0.121 0.000 0.840 147 Q CB -0.855 27.799 28.738 -0.140 0.000 0.898 147 Q HN 0.294 nan 8.270 nan 0.000 0.430 148 G N 0.517 109.263 108.800 -0.090 0.000 2.422 148 G HA2 -0.235 3.726 3.960 0.001 0.000 0.218 148 G HA3 -0.235 3.726 3.960 0.001 0.000 0.218 148 G C 1.294 176.120 174.900 -0.124 0.000 1.146 148 G CA 0.924 45.990 45.100 -0.056 0.000 0.769 148 G HN 0.391 nan 8.290 nan 0.000 0.547 149 L N 0.710 121.758 121.223 -0.291 0.000 2.072 149 L HA 0.085 4.425 4.340 0.001 0.000 0.205 149 L C 2.246 178.662 176.870 -0.757 0.000 1.079 149 L CA 2.018 56.493 54.840 -0.608 0.000 0.752 149 L CB -0.519 41.083 42.059 -0.762 0.000 0.906 149 L HN 0.167 nan 8.230 nan 0.000 0.436 150 D N -0.502 119.607 120.400 -0.485 0.000 2.104 150 D HA -0.214 4.427 4.640 0.001 0.000 0.194 150 D C 2.230 178.528 176.300 -0.004 0.000 0.994 150 D CA 1.635 55.518 54.000 -0.196 0.000 0.830 150 D CB -0.069 40.682 40.800 -0.082 0.000 0.959 150 D HN 0.427 nan 8.370 nan 0.000 0.452 151 I N -0.585 119.978 120.570 -0.011 0.000 2.252 151 I HA -0.252 3.919 4.170 0.001 0.000 0.245 151 I C 2.116 178.313 176.117 0.133 0.000 1.102 151 I CA 0.796 62.132 61.300 0.061 0.000 1.385 151 I CB -0.327 37.700 38.000 0.045 0.000 1.064 151 I HN 0.094 nan 8.210 nan 0.000 0.414 152 Y N 0.841 121.141 120.300 0.001 0.000 2.128 152 Y HA -0.306 4.245 4.550 0.001 0.000 0.284 152 Y C 2.303 178.382 175.900 0.300 0.000 1.154 152 Y CA 1.765 59.942 58.100 0.128 0.000 1.149 152 Y CB -0.170 38.240 38.460 -0.083 0.000 0.976 152 Y HN 0.116 nan 8.280 nan 0.000 0.505 153 W N 0.695 122.205 121.300 0.348 0.000 2.358 153 W HA -0.160 4.500 4.660 0.000 0.000 0.303 153 W C 2.723 179.328 176.519 0.144 0.000 1.208 153 W CA 1.599 59.096 57.345 0.253 0.000 1.274 153 W CB -1.184 28.389 29.460 0.189 0.000 1.138 153 W HN 0.143 nan 8.180 nan 0.000 0.515 154 R N 0.521 121.228 120.500 0.346 0.000 2.066 154 R HA -0.145 4.196 4.340 0.001 0.000 0.232 154 R C 1.518 177.876 176.300 0.097 0.000 1.131 154 R CA 2.050 58.262 56.100 0.188 0.000 0.955 154 R CB -0.471 29.915 30.300 0.143 0.000 0.851 154 R HN -0.076 nan 8.270 nan 0.000 0.432 155 D N -0.717 119.720 120.400 0.062 0.000 2.317 155 D HA -0.076 4.564 4.640 0.001 0.000 0.211 155 D C 0.936 177.103 176.300 -0.222 0.000 0.966 155 D CA 0.894 54.846 54.000 -0.081 0.000 0.876 155 D CB 0.085 40.815 40.800 -0.116 0.000 0.927 155 D HN 0.240 nan 8.370 nan 0.000 0.519 156 F N -0.034 119.802 119.950 -0.189 0.000 2.695 156 F HA 0.196 4.723 4.527 0.001 0.000 0.303 156 F C 0.713 176.483 175.800 -0.050 0.000 1.091 156 F CA -0.670 57.211 58.000 -0.199 0.000 1.300 156 F CB 0.334 39.070 39.000 -0.440 0.000 1.071 156 F HN -0.162 nan 8.300 nan 0.000 0.578 157 L N 3.610 124.913 121.223 0.134 0.000 2.559 157 L HA 0.042 4.383 4.340 0.001 0.000 0.282 157 L C -1.532 175.368 176.870 0.050 0.000 1.232 157 L CA -0.726 54.173 54.840 0.098 0.000 0.885 157 L CB 0.240 42.336 42.059 0.062 0.000 1.131 157 L HN -0.135 nan 8.230 nan 0.000 0.498 158 P HA 0.036 nan 4.420 nan 0.000 0.249 158 P C 0.526 177.880 177.300 0.091 0.000 1.583 158 P CA -0.034 63.101 63.100 0.058 0.000 0.988 158 P CB 0.304 32.022 31.700 0.031 0.000 1.530 159 E N 0.648 120.936 120.200 0.146 0.000 2.058 159 E HA -0.091 4.259 4.350 0.001 0.000 0.194 159 E C 0.157 176.839 176.600 0.137 0.000 0.997 159 E CA 0.961 57.461 56.400 0.167 0.000 0.801 159 E CB 0.048 29.906 29.700 0.264 0.000 0.746 159 E HN 0.310 nan 8.360 nan 0.000 0.450 160 I N 1.254 121.915 120.570 0.152 0.000 2.498 160 I HA 0.304 4.475 4.170 0.001 0.000 0.290 160 I C -0.590 175.487 176.117 -0.066 0.000 1.032 160 I CA -0.590 60.750 61.300 0.067 0.000 1.073 160 I CB 2.100 40.196 38.000 0.159 0.000 1.251 160 I HN -0.028 nan 8.210 nan 0.000 0.426 161 I N 8.008 128.505 120.570 -0.122 0.000 2.354 161 I HA 0.318 4.488 4.170 0.001 0.000 0.286 161 I C -2.032 173.894 176.117 -0.318 0.000 1.007 161 I CA -1.779 59.409 61.300 -0.187 0.000 1.167 161 I CB 1.606 39.562 38.000 -0.073 0.000 1.320 161 I HN 0.291 nan 8.210 nan 0.000 0.458 162 P HA 0.137 nan 4.420 nan 0.000 0.274 162 P C -0.199 176.887 177.300 -0.357 0.000 1.231 162 P CA -0.161 62.547 63.100 -0.654 0.000 0.790 162 P CB 0.856 31.730 31.700 -1.377 0.000 0.951 163 T N -2.222 112.187 114.554 -0.241 0.000 2.862 163 T HA 0.120 4.470 4.350 0.001 0.000 0.276 163 T C 1.334 175.972 174.700 -0.104 0.000 0.974 163 T CA -0.362 61.646 62.100 -0.152 0.000 0.966 163 T CB 0.866 69.684 68.868 -0.084 0.000 1.072 163 T HN 0.493 nan 8.240 nan 0.000 0.538 164 Q N -0.099 119.638 119.800 -0.105 0.000 2.096 164 Q HA -0.215 4.126 4.340 0.001 0.000 0.204 164 Q C 2.166 178.247 176.000 0.134 0.000 0.982 164 Q CA 2.128 57.891 55.803 -0.067 0.000 0.850 164 Q CB -0.191 28.487 28.738 -0.100 0.000 0.901 164 Q HN 0.918 nan 8.270 nan 0.000 0.422 165 E N -0.244 120.022 120.200 0.110 0.000 2.077 165 E HA -0.213 4.137 4.350 0.001 0.000 0.193 165 E C 2.014 178.718 176.600 0.173 0.000 0.989 165 E CA 1.295 57.783 56.400 0.147 0.000 0.800 165 E CB -0.091 29.669 29.700 0.100 0.000 0.746 165 E HN 0.438 nan 8.360 nan 0.000 0.452 166 M N -0.280 119.407 119.600 0.146 0.000 2.117 166 M HA -0.169 4.311 4.480 0.001 0.000 0.262 166 M C 2.245 178.778 176.300 0.389 0.000 1.065 166 M CA 1.657 57.092 55.300 0.225 0.000 1.114 166 M CB -0.452 32.221 32.600 0.121 0.000 1.361 166 M HN 0.257 nan 8.290 nan 0.000 0.408 167 Y N 1.175 121.586 120.300 0.184 0.000 2.128 167 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 167 Y C 1.906 177.971 175.900 0.275 0.000 1.154 167 Y CA 1.680 59.955 58.100 0.291 0.000 1.149 167 Y CB -0.226 38.312 38.460 0.130 0.000 0.976 167 Y HN 0.074 nan 8.280 nan 0.000 0.505 168 L N 0.308 121.772 121.223 0.402 0.000 2.083 168 L HA -0.247 4.093 4.340 0.001 0.000 0.209 168 L C 2.038 178.972 176.870 0.107 0.000 1.083 168 L CA 1.230 56.232 54.840 0.270 0.000 0.752 168 L CB -0.592 41.661 42.059 0.323 0.000 0.899 168 L HN 0.318 nan 8.230 nan 0.000 0.433 169 N N -0.403 118.370 118.700 0.122 0.000 2.270 169 N HA -0.171 4.569 4.740 0.001 0.000 0.181 169 N C 1.822 177.338 175.510 0.010 0.000 1.016 169 N CA 1.019 54.110 53.050 0.068 0.000 0.870 169 N CB -0.185 38.354 38.487 0.087 0.000 0.979 169 N HN 0.273 nan 8.380 nan 0.000 0.431 170 M N 0.891 120.496 119.600 0.008 0.000 2.132 170 M HA -0.063 4.417 4.480 0.001 0.000 0.263 170 M C 1.593 177.801 176.300 -0.153 0.000 1.065 170 M CA 1.146 56.376 55.300 -0.116 0.000 1.122 170 M CB -0.365 32.138 32.600 -0.162 0.000 1.365 170 M HN -0.140 nan 8.290 nan 0.000 0.411 171 V N 0.867 120.661 119.914 -0.200 0.000 2.358 171 V HA -0.293 3.828 4.120 0.001 0.000 0.246 171 V C 2.708 178.758 176.094 -0.073 0.000 1.047 171 V CA 1.372 63.572 62.300 -0.166 0.000 1.035 171 V CB -0.680 31.015 31.823 -0.214 0.000 0.658 171 V HN 0.461 nan 8.190 nan 0.000 0.452 172 M N -0.216 119.354 119.600 -0.050 0.000 2.202 172 M HA -0.164 4.317 4.480 0.001 0.000 0.262 172 M C 2.029 178.308 176.300 -0.036 0.000 1.063 172 M CA 1.614 56.894 55.300 -0.034 0.000 1.097 172 M CB -1.246 31.345 32.600 -0.015 0.000 1.382 172 M HN 0.476 nan 8.290 nan 0.000 0.413 173 N N -0.049 118.621 118.700 -0.050 0.000 2.124 173 N HA -0.118 4.622 4.740 0.001 0.000 0.188 173 N C 1.723 177.197 175.510 -0.061 0.000 1.045 173 N CA 1.006 54.022 53.050 -0.057 0.000 0.846 173 N CB -0.262 38.179 38.487 -0.076 0.000 1.020 173 N HN 0.350 nan 8.380 nan 0.000 0.432 174 K N 0.546 120.900 120.400 -0.076 0.000 1.991 174 K HA -0.098 4.222 4.320 0.001 0.000 0.212 174 K C 1.702 178.293 176.600 -0.015 0.000 1.049 174 K CA 1.866 58.113 56.287 -0.068 0.000 0.932 174 K CB -0.058 32.395 32.500 -0.077 0.000 0.717 174 K HN 0.112 nan 8.250 nan 0.000 0.441 175 T N -0.781 113.787 114.554 0.023 0.000 2.976 175 T HA 0.038 4.389 4.350 0.001 0.000 0.257 175 T C 1.762 176.558 174.700 0.160 0.000 1.051 175 T CA 0.784 62.952 62.100 0.112 0.000 1.141 175 T CB -0.094 68.861 68.868 0.145 0.000 0.881 175 T HN 0.475 nan 8.240 nan 0.000 0.461 176 G N 1.274 110.108 108.800 0.057 0.000 2.432 176 G HA2 -0.014 3.947 3.960 0.001 0.000 0.219 176 G HA3 -0.014 3.947 3.960 0.001 0.000 0.219 176 G C 1.698 176.655 174.900 0.094 0.000 1.135 176 G CA 0.899 46.035 45.100 0.061 0.000 0.767 176 G HN 0.538 nan 8.290 nan 0.000 0.550 177 G N 1.286 110.105 108.800 0.031 0.000 2.599 177 G HA2 -0.292 3.669 3.960 0.001 0.000 0.219 177 G HA3 -0.292 3.669 3.960 0.001 0.000 0.219 177 G C 1.723 176.612 174.900 -0.018 0.000 1.193 177 G CA 1.006 46.097 45.100 -0.015 0.000 0.778 177 G HN 0.427 nan 8.290 nan 0.000 0.589 178 L N -1.009 120.199 121.223 -0.024 0.000 2.217 178 L HA 0.132 4.472 4.340 0.001 0.000 0.211 178 L C 2.719 179.515 176.870 -0.122 0.000 1.107 178 L CA 0.282 55.062 54.840 -0.099 0.000 0.783 178 L CB -0.304 41.663 42.059 -0.153 0.000 0.919 178 L HN 0.158 nan 8.230 nan 0.000 0.442 179 F N 0.151 120.045 119.950 -0.093 0.000 2.113 179 F HA -0.122 4.405 4.527 0.000 0.000 0.297 179 F C 2.771 178.541 175.800 -0.049 0.000 1.103 179 F CA 1.228 59.177 58.000 -0.085 0.000 1.248 179 F CB -0.237 38.698 39.000 -0.109 0.000 0.999 179 F HN -0.122 nan 8.300 nan 0.000 0.475 180 R N -0.264 120.328 120.500 0.153 0.000 2.092 180 R HA -0.137 4.203 4.340 0.001 0.000 0.231 180 R C 2.111 178.437 176.300 0.044 0.000 1.119 180 R CA 1.017 57.166 56.100 0.082 0.000 0.970 180 R CB -0.677 29.652 30.300 0.049 0.000 0.864 180 R HN 0.220 nan 8.270 nan 0.000 0.440 181 L N 0.885 122.114 121.223 0.012 0.000 2.046 181 L HA -0.132 4.209 4.340 0.001 0.000 0.208 181 L C 1.731 178.607 176.870 0.011 0.000 1.077 181 L CA 2.025 56.861 54.840 -0.006 0.000 0.747 181 L CB -1.058 40.967 42.059 -0.057 0.000 0.896 181 L HN 0.040 nan 8.230 nan 0.000 0.432 182 T N 0.164 114.715 114.554 -0.004 0.000 2.708 182 T HA -0.179 4.171 4.350 0.001 0.000 0.266 182 T C 1.870 176.584 174.700 0.024 0.000 1.037 182 T CA 1.790 63.889 62.100 -0.001 0.000 1.146 182 T CB -0.462 68.381 68.868 -0.041 0.000 0.865 182 T HN 0.337 nan 8.240 nan 0.000 0.435 183 L N 1.073 122.324 121.223 0.046 0.000 2.056 183 L HA 0.026 4.366 4.340 0.001 0.000 0.207 183 L C 2.490 179.386 176.870 0.044 0.000 1.078 183 L CA 1.649 56.524 54.840 0.059 0.000 0.749 183 L CB -0.384 41.737 42.059 0.102 0.000 0.901 183 L HN 0.062 nan 8.230 nan 0.000 0.433 184 R N -0.854 119.674 120.500 0.048 0.000 2.081 184 R HA -0.118 4.223 4.340 0.001 0.000 0.235 184 R C 2.282 178.604 176.300 0.037 0.000 1.131 184 R CA 1.596 57.724 56.100 0.045 0.000 0.960 184 R CB -0.543 29.782 30.300 0.043 0.000 0.856 184 R HN 0.375 nan 8.270 nan 0.000 0.436 185 L N 0.260 121.504 121.223 0.035 0.000 2.012 185 L HA -0.236 4.104 4.340 0.001 0.000 0.210 185 L C 2.591 179.474 176.870 0.023 0.000 1.073 185 L CA 1.573 56.433 54.840 0.034 0.000 0.748 185 L CB -0.345 41.738 42.059 0.039 0.000 0.891 185 L HN 0.272 nan 8.230 nan 0.000 0.431 186 M N -0.933 118.673 119.600 0.011 0.000 2.117 186 M HA -0.218 4.262 4.480 0.001 0.000 0.262 186 M C 2.109 178.386 176.300 -0.039 0.000 1.065 186 M CA 1.706 56.999 55.300 -0.012 0.000 1.114 186 M CB -0.351 32.238 32.600 -0.019 0.000 1.361 186 M HN 0.223 nan 8.290 nan 0.000 0.408 187 E N 0.186 120.367 120.200 -0.033 0.000 2.152 187 E HA -0.112 4.239 4.350 0.001 0.000 0.192 187 E C 2.067 178.701 176.600 0.056 0.000 0.983 187 E CA 1.053 57.427 56.400 -0.044 0.000 0.818 187 E CB -0.082 29.630 29.700 0.019 0.000 0.758 187 E HN 0.495 nan 8.360 nan 0.000 0.467 188 A N 0.924 123.776 122.820 0.054 0.000 1.969 188 A HA -0.096 4.225 4.320 0.001 0.000 0.218 188 A C 2.061 179.683 177.584 0.064 0.000 1.169 188 A CA 0.890 52.966 52.037 0.065 0.000 0.635 188 A CB -0.312 18.717 19.000 0.049 0.000 0.810 188 A HN 0.132 nan 8.150 nan 0.000 0.445 189 L N -0.492 120.758 121.223 0.046 0.000 2.446 189 L HA 0.067 4.407 4.340 0.001 0.000 0.219 189 L C 1.287 178.184 176.870 0.044 0.000 1.116 189 L CA -0.013 54.852 54.840 0.042 0.000 0.844 189 L CB -0.093 41.983 42.059 0.029 0.000 0.970 189 L HN 0.297 nan 8.230 nan 0.000 0.457 190 S N 1.272 117.000 115.700 0.047 0.000 2.596 190 S HA 0.021 4.492 4.470 0.001 0.000 0.298 190 S C -0.915 173.742 174.600 0.096 0.000 1.255 190 S CA -1.095 57.140 58.200 0.059 0.000 1.083 190 S CB 0.613 63.841 63.200 0.048 0.000 0.837 190 S HN 0.096 nan 8.310 nan 0.000 0.499 191 P HA 0.005 nan 4.420 nan 0.000 0.220 191 P C 0.132 177.463 177.300 0.052 0.000 1.152 191 P CA 0.164 63.294 63.100 0.049 0.000 0.812 191 P CB -0.212 31.504 31.700 0.027 0.000 0.792 192 S N 1.409 117.154 115.700 0.075 0.000 2.810 192 S HA -0.021 4.449 4.470 0.001 0.000 0.329 192 S C 1.716 176.317 174.600 0.001 0.000 1.231 192 S CA 0.365 58.604 58.200 0.065 0.000 1.042 192 S CB -0.103 63.189 63.200 0.154 0.000 0.756 192 S HN 0.433 nan 8.310 nan 0.000 0.504 193 S N 3.402 119.005 115.700 -0.162 0.000 2.531 193 S HA -0.232 4.239 4.470 0.001 0.000 0.235 193 S C 0.383 174.733 174.600 -0.417 0.000 1.061 193 S CA 1.063 58.997 58.200 -0.443 0.000 1.250 193 S CB -0.630 62.111 63.200 -0.765 0.000 1.183 193 S HN 0.854 nan 8.310 nan 0.000 0.413 194 H N 1.095 120.062 119.070 -0.173 0.000 2.569 194 H HA 0.311 4.867 4.556 0.001 0.000 0.247 194 H C -0.054 175.117 175.328 -0.263 0.000 1.346 194 H CA -0.325 55.547 56.048 -0.294 0.000 1.502 194 H CB -0.723 28.941 29.762 -0.162 0.000 1.512 194 H HN 0.783 nan 8.280 nan 0.000 0.502 195 H N 1.092 120.182 119.070 0.032 0.000 2.696 195 H HA 0.247 4.803 4.556 0.001 0.000 0.288 195 H C 0.776 176.068 175.328 -0.059 0.000 1.096 195 H CA 0.408 56.444 56.048 -0.020 0.000 1.202 195 H CB -0.409 29.341 29.762 -0.020 0.000 1.279 195 H HN 0.792 nan 8.280 nan 0.000 0.630 196 G N 1.658 110.437 108.800 -0.036 0.000 2.760 196 G HA2 -0.261 3.699 3.960 0.001 0.000 0.246 196 G HA3 -0.261 3.699 3.960 0.001 0.000 0.246 196 G C -0.121 174.736 174.900 -0.071 0.000 1.359 196 G CA -0.328 44.710 45.100 -0.103 0.000 0.861 196 G HN 0.910 nan 8.290 nan 0.000 0.541 197 H N -0.714 118.399 119.070 0.071 0.000 2.913 197 H HA 0.455 5.011 4.556 0.001 0.000 0.365 197 H C 0.970 176.375 175.328 0.129 0.000 1.155 197 H CA 0.365 56.460 56.048 0.079 0.000 1.417 197 H CB 0.435 30.234 29.762 0.062 0.000 1.386 197 H HN 0.842 nan 8.280 nan 0.000 0.614 198 S N 0.856 116.747 115.700 0.318 0.000 2.563 198 S HA -0.010 4.460 4.470 0.001 0.000 0.284 198 S C 1.278 176.084 174.600 0.344 0.000 1.331 198 S CA -0.708 57.655 58.200 0.272 0.000 1.047 198 S CB -0.039 63.278 63.200 0.195 0.000 0.859 198 S HN 0.588 nan 8.310 nan 0.000 0.514 199 L N 5.214 126.592 121.223 0.258 0.000 2.629 199 L HA 0.105 4.445 4.340 0.001 0.000 0.230 199 L C 1.780 178.812 176.870 0.270 0.000 1.151 199 L CA -0.163 54.854 54.840 0.294 0.000 0.924 199 L CB -0.269 41.926 42.059 0.227 0.000 1.137 199 L HN 0.541 nan 8.230 nan 0.000 0.457 200 V N 1.091 121.120 119.914 0.192 0.000 2.287 200 V HA -0.190 3.931 4.120 0.001 0.000 0.248 200 V C -0.037 176.116 176.094 0.098 0.000 1.053 200 V CA 2.131 64.508 62.300 0.128 0.000 1.027 200 V CB -1.183 30.697 31.823 0.094 0.000 0.646 200 V HN 0.387 nan 8.190 nan 0.000 0.447 201 P HA -0.190 nan 4.420 nan 0.000 0.215 201 P C 1.727 179.022 177.300 -0.008 0.000 1.153 201 P CA 1.466 64.588 63.100 0.036 0.000 0.853 201 P CB -0.139 31.612 31.700 0.086 0.000 0.788 202 F N -0.128 119.811 119.950 -0.018 0.000 2.134 202 F HA -0.170 4.357 4.527 0.001 0.000 0.299 202 F C 1.969 177.731 175.800 -0.063 0.000 1.097 202 F CA 1.294 59.272 58.000 -0.037 0.000 1.264 202 F CB -0.876 38.173 39.000 0.081 0.000 1.001 202 F HN -0.239 nan 8.300 nan 0.000 0.479 203 I N 0.826 121.344 120.570 -0.087 0.000 2.394 203 I HA -0.260 3.910 4.170 0.001 0.000 0.251 203 I C 2.018 177.943 176.117 -0.320 0.000 1.136 203 I CA 1.432 62.607 61.300 -0.209 0.000 1.425 203 I CB -0.815 37.233 38.000 0.080 0.000 1.079 203 I HN 0.201 nan 8.210 nan 0.000 0.425 204 N N -0.272 118.303 118.700 -0.209 0.000 2.069 204 N HA -0.228 4.513 4.740 0.001 0.000 0.191 204 N C 1.767 177.095 175.510 -0.303 0.000 1.031 204 N CA 1.168 54.093 53.050 -0.208 0.000 0.852 204 N CB -0.184 38.229 38.487 -0.122 0.000 1.018 204 N HN 0.192 nan 8.380 nan 0.000 0.423 205 L N 0.919 121.931 121.223 -0.352 0.000 2.046 205 L HA -0.057 4.283 4.340 0.001 0.000 0.208 205 L C 1.892 178.500 176.870 -0.436 0.000 1.077 205 L CA 1.258 55.876 54.840 -0.369 0.000 0.747 205 L CB -0.710 41.101 42.059 -0.415 0.000 0.896 205 L HN 0.170 nan 8.230 nan 0.000 0.432 206 L N -0.235 120.613 121.223 -0.624 0.000 2.042 206 L HA -0.090 4.251 4.340 0.001 0.000 0.210 206 L C 2.419 178.879 176.870 -0.684 0.000 1.076 206 L CA 2.100 56.559 54.840 -0.635 0.000 0.749 206 L CB -1.494 40.117 42.059 -0.747 0.000 0.893 206 L HN 0.358 nan 8.230 nan 0.000 0.432 207 G N -0.833 107.417 108.800 -0.918 0.000 2.418 207 G HA2 -0.242 3.718 3.960 0.001 0.000 0.217 207 G HA3 -0.242 3.718 3.960 0.001 0.000 0.217 207 G C 1.667 176.397 174.900 -0.283 0.000 1.158 207 G CA 1.072 45.639 45.100 -0.888 0.000 0.771 207 G HN 0.441 nan 8.290 nan 0.000 0.545 208 I N 0.335 120.774 120.570 -0.218 0.000 2.252 208 I HA -0.091 4.079 4.170 0.001 0.000 0.245 208 I C 2.638 178.718 176.117 -0.061 0.000 1.102 208 I CA 0.678 61.935 61.300 -0.073 0.000 1.385 208 I CB -0.163 37.807 38.000 -0.050 0.000 1.064 208 I HN 0.136 nan 8.210 nan 0.000 0.414 209 I N -0.138 120.351 120.570 -0.136 0.000 2.179 209 I HA -0.358 3.812 4.170 0.001 0.000 0.242 209 I C 2.637 178.700 176.117 -0.089 0.000 1.088 209 I CA 1.672 62.895 61.300 -0.129 0.000 1.357 209 I CB -0.485 37.417 38.000 -0.163 0.000 1.051 209 I HN 0.224 nan 8.210 nan 0.000 0.409 210 Y N 1.579 121.775 120.300 -0.173 0.000 2.114 210 Y HA -0.396 4.155 4.550 0.001 0.000 0.282 210 Y C 2.685 178.581 175.900 -0.007 0.000 1.165 210 Y CA 2.255 60.306 58.100 -0.082 0.000 1.148 210 Y CB -0.267 38.154 38.460 -0.065 0.000 0.972 210 Y HN 0.133 nan 8.280 nan 0.000 0.504 211 Q N 0.620 120.484 119.800 0.105 0.000 2.083 211 Q HA -0.110 4.230 4.340 0.001 0.000 0.198 211 Q C 2.100 178.121 176.000 0.035 0.000 0.969 211 Q CA 2.231 58.087 55.803 0.089 0.000 0.838 211 Q CB -0.478 28.383 28.738 0.206 0.000 0.900 211 Q HN 0.705 nan 8.270 nan 0.000 0.436 212 I N -0.098 120.487 120.570 0.024 0.000 2.286 212 I HA -0.267 3.904 4.170 0.001 0.000 0.248 212 I C 2.548 178.631 176.117 -0.057 0.000 1.115 212 I CA 1.338 62.609 61.300 -0.048 0.000 1.392 212 I CB -0.349 37.470 38.000 -0.303 0.000 1.065 212 I HN 0.221 nan 8.210 nan 0.000 0.418 213 R N 1.025 121.457 120.500 -0.112 0.000 2.092 213 R HA -0.230 4.110 4.340 0.001 0.000 0.231 213 R C 1.971 178.235 176.300 -0.059 0.000 1.119 213 R CA 2.101 58.158 56.100 -0.071 0.000 0.970 213 R CB -0.223 29.991 30.300 -0.144 0.000 0.864 213 R HN 0.283 nan 8.270 nan 0.000 0.440 214 D N 0.360 120.639 120.400 -0.203 0.000 2.097 214 D HA -0.173 4.467 4.640 0.001 0.000 0.195 214 D C 1.212 177.496 176.300 -0.026 0.000 0.989 214 D CA 1.716 55.609 54.000 -0.179 0.000 0.827 214 D CB -0.144 40.472 40.800 -0.306 0.000 0.966 214 D HN 0.208 nan 8.370 nan 0.000 0.456 215 D N -1.057 119.369 120.400 0.042 0.000 2.117 215 D HA -0.176 4.465 4.640 0.001 0.000 0.197 215 D C 1.739 178.088 176.300 0.082 0.000 0.987 215 D CA 0.772 54.831 54.000 0.099 0.000 0.829 215 D CB -0.602 40.310 40.800 0.188 0.000 0.961 215 D HN 0.358 nan 8.370 nan 0.000 0.460 216 Y N 1.386 121.676 120.300 -0.016 0.000 2.114 216 Y HA -0.152 4.399 4.550 0.001 0.000 0.284 216 Y C 2.138 178.025 175.900 -0.022 0.000 1.143 216 Y CA 1.426 59.513 58.100 -0.021 0.000 1.135 216 Y CB -0.506 37.918 38.460 -0.060 0.000 0.980 216 Y HN -0.092 nan 8.280 nan 0.000 0.499 217 L N 0.551 121.696 121.223 -0.131 0.000 2.131 217 L HA -0.243 4.098 4.340 0.001 0.000 0.210 217 L C 2.526 179.316 176.870 -0.133 0.000 1.092 217 L CA 1.444 56.179 54.840 -0.176 0.000 0.759 217 L CB -0.760 41.273 42.059 -0.042 0.000 0.903 217 L HN 0.421 nan 8.230 nan 0.000 0.435 218 N N 0.658 119.314 118.700 -0.074 0.000 2.149 218 N HA -0.194 4.546 4.740 0.001 0.000 0.188 218 N C 1.825 177.307 175.510 -0.046 0.000 1.019 218 N CA 1.384 54.415 53.050 -0.031 0.000 0.857 218 N CB 0.132 38.616 38.487 -0.006 0.000 0.997 218 N HN 0.356 nan 8.380 nan 0.000 0.426 219 L N 0.062 121.222 121.223 -0.104 0.000 2.168 219 L HA 0.005 4.346 4.340 0.001 0.000 0.203 219 L C 2.448 179.251 176.870 -0.110 0.000 1.078 219 L CA 0.482 55.271 54.840 -0.085 0.000 0.780 219 L CB -0.345 41.652 42.059 -0.104 0.000 0.939 219 L HN -0.006 nan 8.230 nan 0.000 0.451 220 K N 0.716 120.925 120.400 -0.319 0.000 2.097 220 K HA -0.169 4.152 4.320 0.001 0.000 0.206 220 K C 1.621 178.124 176.600 -0.161 0.000 1.049 220 K CA 1.470 57.553 56.287 -0.339 0.000 0.933 220 K CB -0.210 31.880 32.500 -0.683 0.000 0.717 220 K HN 0.140 nan 8.250 nan 0.000 0.442 221 D N -0.711 119.621 120.400 -0.114 0.000 2.144 221 D HA -0.150 4.490 4.640 0.001 0.000 0.199 221 D C 1.619 177.908 176.300 -0.019 0.000 0.984 221 D CA 0.829 54.795 54.000 -0.057 0.000 0.834 221 D CB -0.190 40.592 40.800 -0.030 0.000 0.955 221 D HN 0.198 nan 8.370 nan 0.000 0.465 222 F N 1.357 121.232 119.950 -0.125 0.000 2.163 222 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 222 F C 2.409 178.147 175.800 -0.103 0.000 1.094 222 F CA 1.208 59.139 58.000 -0.114 0.000 1.290 222 F CB -0.198 38.753 39.000 -0.082 0.000 1.017 222 F HN -0.141 nan 8.300 nan 0.000 0.483 223 Q N -0.133 119.651 119.800 -0.027 0.000 2.181 223 Q HA -0.218 4.122 4.340 0.001 0.000 0.205 223 Q C 1.808 177.710 176.000 -0.164 0.000 0.980 223 Q CA 1.853 57.591 55.803 -0.109 0.000 0.862 223 Q CB -0.145 28.552 28.738 -0.069 0.000 0.905 223 Q HN 0.497 nan 8.270 nan 0.000 0.429 224 M N -0.788 118.723 119.600 -0.147 0.000 2.428 224 M HA 0.126 4.606 4.480 0.001 0.000 0.239 224 M C -0.150 176.057 176.300 -0.155 0.000 1.121 224 M CA -0.036 55.186 55.300 -0.129 0.000 1.019 224 M CB 1.205 33.749 32.600 -0.093 0.000 1.485 224 M HN -0.025 nan 8.290 nan 0.000 0.484 225 S N -0.567 114.997 115.700 -0.226 0.000 2.605 225 S HA 0.110 4.581 4.470 0.001 0.000 0.324 225 S C 0.465 174.854 174.600 -0.353 0.000 0.978 225 S CA -0.528 57.529 58.200 -0.238 0.000 0.864 225 S CB 0.652 63.756 63.200 -0.160 0.000 1.095 225 S HN 0.299 nan 8.310 nan 0.000 0.460 226 S N 2.885 118.350 115.700 -0.391 0.000 2.603 226 S HA 0.211 4.682 4.470 0.001 0.000 0.229 226 S C 0.610 175.016 174.600 -0.322 0.000 0.972 226 S CA 0.446 58.384 58.200 -0.437 0.000 0.935 226 S CB -0.256 62.745 63.200 -0.332 0.000 0.769 226 S HN 0.739 nan 8.310 nan 0.000 0.536 227 E N -0.307 119.717 120.200 -0.293 0.000 2.676 227 E HA 0.212 4.562 4.350 0.001 0.000 0.225 227 E C 0.918 177.367 176.600 -0.252 0.000 0.944 227 E CA -0.147 56.067 56.400 -0.309 0.000 1.156 227 E CB 0.393 29.986 29.700 -0.177 0.000 1.117 227 E HN 0.429 nan 8.360 nan 0.000 0.523 228 K N 0.647 120.925 120.400 -0.204 0.000 2.166 228 K HA 0.087 4.408 4.320 0.001 0.000 0.201 228 K C 0.899 177.435 176.600 -0.107 0.000 1.052 228 K CA 0.750 56.966 56.287 -0.119 0.000 0.969 228 K CB 0.665 33.110 32.500 -0.091 0.000 0.761 228 K HN 0.010 nan 8.250 nan 0.000 0.459 229 G N -1.085 107.622 108.800 -0.155 0.000 2.677 229 G HA2 0.403 4.364 3.960 0.001 0.000 0.291 229 G HA3 0.403 4.364 3.960 0.001 0.000 0.291 229 G C -0.750 174.095 174.900 -0.093 0.000 1.435 229 G CA -0.694 44.373 45.100 -0.053 0.000 0.826 229 G HN -0.017 nan 8.290 nan 0.000 0.491 230 F N 0.913 120.954 119.950 0.153 0.000 2.704 230 F HA 0.465 4.992 4.527 -0.001 0.000 0.304 230 F C 1.833 177.487 175.800 -0.243 0.000 1.094 230 F CA 0.465 58.526 58.000 0.102 0.000 1.275 230 F CB 0.720 39.738 39.000 0.030 0.000 1.073 230 F HN 0.869 nan 8.300 nan 0.000 0.586 231 A N 0.644 123.435 122.820 -0.048 0.000 2.791 231 A HA -0.266 4.054 4.320 0.001 0.000 0.292 231 A C 1.659 179.143 177.584 -0.167 0.000 1.487 231 A CA 0.718 52.609 52.037 -0.242 0.000 0.760 231 A CB -1.970 16.591 19.000 -0.731 0.000 1.031 231 A HN 0.349 nan 8.150 nan 0.000 0.503 232 E N 0.016 120.202 120.200 -0.023 0.000 2.209 232 E HA -0.196 4.154 4.350 0.001 0.000 0.196 232 E C 1.266 177.847 176.600 -0.032 0.000 0.993 232 E CA 1.420 57.806 56.400 -0.023 0.000 0.819 232 E CB -0.128 29.574 29.700 0.003 0.000 0.745 232 E HN 0.809 nan 8.360 nan 0.000 0.477 233 D N 0.229 120.615 120.400 -0.023 0.000 2.182 233 D HA -0.140 4.501 4.640 0.001 0.000 0.201 233 D C 1.978 178.264 176.300 -0.022 0.000 0.986 233 D CA 0.643 54.640 54.000 -0.004 0.000 0.847 233 D CB -0.176 40.632 40.800 0.014 0.000 0.942 233 D HN 0.284 nan 8.370 nan 0.000 0.467 234 I N 0.428 120.958 120.570 -0.066 0.000 2.233 234 I HA -0.204 3.966 4.170 0.001 0.000 0.243 234 I C 2.192 178.275 176.117 -0.057 0.000 1.093 234 I CA 0.980 62.237 61.300 -0.072 0.000 1.380 234 I CB -0.314 37.611 38.000 -0.126 0.000 1.067 234 I HN -0.049 nan 8.210 nan 0.000 0.413 235 T N -0.047 114.468 114.554 -0.065 0.000 2.759 235 T HA -0.253 4.098 4.350 0.001 0.000 0.269 235 T C 1.753 176.438 174.700 -0.026 0.000 1.042 235 T CA 1.508 63.581 62.100 -0.045 0.000 1.140 235 T CB -0.268 68.573 68.868 -0.046 0.000 0.864 235 T HN 0.437 nan 8.240 nan 0.000 0.455 236 E N 0.518 120.708 120.200 -0.016 0.000 2.358 236 E HA 0.035 4.385 4.350 0.001 0.000 0.195 236 E C 1.499 178.105 176.600 0.009 0.000 1.010 236 E CA 0.555 56.955 56.400 -0.000 0.000 0.856 236 E CB -0.265 29.442 29.700 0.013 0.000 0.795 236 E HN 0.534 nan 8.360 nan 0.000 0.504 237 G N 2.128 110.931 108.800 0.005 0.000 2.143 237 G HA2 -0.344 3.616 3.960 0.001 0.000 0.248 237 G HA3 -0.344 3.616 3.960 0.001 0.000 0.248 237 G C 0.155 175.082 174.900 0.046 0.000 0.991 237 G CA 0.509 45.617 45.100 0.014 0.000 0.689 237 G HN 0.334 nan 8.290 nan 0.000 0.522 238 K N 0.252 120.686 120.400 0.057 0.000 2.489 238 K HA 0.275 4.596 4.320 0.001 0.000 0.278 238 K C 0.892 177.567 176.600 0.125 0.000 1.000 238 K CA -0.394 55.955 56.287 0.104 0.000 1.012 238 K CB 0.072 32.632 32.500 0.101 0.000 0.903 238 K HN 0.023 nan 8.250 nan 0.000 0.485 239 L N 5.255 126.598 121.223 0.201 0.000 2.423 239 L HA 0.067 4.407 4.340 0.001 0.000 0.249 239 L C 0.363 177.393 176.870 0.266 0.000 1.276 239 L CA 0.327 55.283 54.840 0.194 0.000 1.199 239 L CB -1.101 41.111 42.059 0.255 0.000 1.407 239 L HN 0.706 nan 8.230 nan 0.000 0.410 240 S N -0.343 115.463 115.700 0.178 0.000 2.614 240 S HA 0.142 4.613 4.470 0.001 0.000 0.265 240 S C 1.224 175.838 174.600 0.023 0.000 1.303 240 S CA -0.439 57.888 58.200 0.213 0.000 1.000 240 S CB 0.891 64.175 63.200 0.141 0.000 0.935 240 S HN 0.374 nan 8.310 nan 0.000 0.551 241 F N 2.573 122.358 119.950 -0.274 0.000 2.091 241 F HA 0.045 4.572 4.527 0.000 0.000 0.299 241 F C -1.082 174.551 175.800 -0.279 0.000 1.103 241 F CA 1.658 59.276 58.000 -0.636 0.000 1.228 241 F CB -1.376 37.297 39.000 -0.545 0.000 0.984 241 F HN 0.479 nan 8.300 nan 0.000 0.477 242 P HA -0.177 nan 4.420 nan 0.000 0.217 242 P C 2.005 179.276 177.300 -0.049 0.000 1.150 242 P CA 1.405 64.535 63.100 0.049 0.000 0.832 242 P CB -0.077 31.688 31.700 0.109 0.000 0.787 243 I N -1.069 119.465 120.570 -0.060 0.000 2.252 243 I HA -0.144 4.027 4.170 0.001 0.000 0.245 243 I C 2.253 178.285 176.117 -0.141 0.000 1.102 243 I CA 1.381 62.636 61.300 -0.075 0.000 1.385 243 I CB -1.374 36.602 38.000 -0.040 0.000 1.064 243 I HN -0.136 nan 8.210 nan 0.000 0.414 244 V N 0.809 120.589 119.914 -0.223 0.000 2.295 244 V HA -0.313 3.808 4.120 0.001 0.000 0.246 244 V C 2.638 178.539 176.094 -0.322 0.000 1.049 244 V CA 2.083 64.206 62.300 -0.295 0.000 1.024 244 V CB -1.027 30.543 31.823 -0.421 0.000 0.648 244 V HN 0.498 nan 8.190 nan 0.000 0.447 245 H N 0.742 119.504 119.070 -0.514 0.000 2.290 245 H HA -0.207 4.349 4.556 0.000 0.000 0.298 245 H C 2.255 177.425 175.328 -0.263 0.000 1.087 245 H CA 2.228 57.980 56.048 -0.493 0.000 1.291 245 H CB -0.037 29.349 29.762 -0.627 0.000 1.369 245 H HN 0.386 nan 8.280 nan 0.000 0.492 246 A N 1.414 124.139 122.820 -0.158 0.000 1.883 246 A HA -0.122 4.198 4.320 0.001 0.000 0.217 246 A C 2.949 180.493 177.584 -0.067 0.000 1.186 246 A CA 1.469 53.439 52.037 -0.112 0.000 0.624 246 A CB -0.966 18.003 19.000 -0.052 0.000 0.822 246 A HN 0.447 nan 8.150 nan 0.000 0.444 247 L N -0.243 120.924 121.223 -0.092 0.000 2.046 247 L HA -0.206 4.134 4.340 0.001 0.000 0.208 247 L C 2.293 179.192 176.870 0.049 0.000 1.077 247 L CA 1.338 56.160 54.840 -0.030 0.000 0.747 247 L CB -0.562 41.433 42.059 -0.107 0.000 0.896 247 L HN 0.453 nan 8.230 nan 0.000 0.432 248 N N -0.516 118.123 118.700 -0.101 0.000 2.300 248 N HA -0.148 4.592 4.740 0.001 0.000 0.179 248 N C 1.810 177.221 175.510 -0.164 0.000 1.016 248 N CA 1.018 53.985 53.050 -0.138 0.000 0.876 248 N CB -0.129 38.236 38.487 -0.204 0.000 0.979 248 N HN 0.232 nan 8.380 nan 0.000 0.432 249 F N 2.613 122.332 119.950 -0.386 0.000 2.134 249 F HA -0.199 4.328 4.527 0.001 0.000 0.299 249 F C 2.590 178.277 175.800 -0.187 0.000 1.097 249 F CA 1.753 59.531 58.000 -0.370 0.000 1.264 249 F CB -0.443 38.230 39.000 -0.545 0.000 1.001 249 F HN 0.024 nan 8.300 nan 0.000 0.479 250 T N -1.558 113.091 114.554 0.159 0.000 2.821 250 T HA -0.209 4.142 4.350 0.001 0.000 0.267 250 T C 1.980 176.645 174.700 -0.059 0.000 1.046 250 T CA 1.407 63.581 62.100 0.123 0.000 1.139 250 T CB -0.569 68.431 68.868 0.221 0.000 0.871 250 T HN 0.381 nan 8.240 nan 0.000 0.454 251 K N 1.180 121.517 120.400 -0.106 0.000 1.991 251 K HA -0.153 4.167 4.320 0.001 0.000 0.212 251 K C 2.408 178.866 176.600 -0.236 0.000 1.049 251 K CA 1.953 58.069 56.287 -0.285 0.000 0.932 251 K CB -0.864 31.466 32.500 -0.284 0.000 0.717 251 K HN 0.276 nan 8.250 nan 0.000 0.441 252 T N 1.321 115.727 114.554 -0.247 0.000 2.685 252 T HA -0.126 4.224 4.350 0.001 0.000 0.268 252 T C 1.339 175.868 174.700 -0.286 0.000 1.034 252 T CA 1.694 63.633 62.100 -0.268 0.000 1.149 252 T CB -0.080 68.591 68.868 -0.329 0.000 0.860 252 T HN 0.309 nan 8.240 nan 0.000 0.449 253 K N 0.321 120.504 120.400 -0.361 0.000 2.417 253 K HA 0.253 4.573 4.320 0.001 0.000 0.196 253 K C 1.453 177.949 176.600 -0.173 0.000 1.023 253 K CA 0.465 56.571 56.287 -0.303 0.000 1.122 253 K CB 0.365 32.599 32.500 -0.443 0.000 0.850 253 K HN 0.454 nan 8.250 nan 0.000 0.521 254 G N 2.378 111.083 108.800 -0.159 0.000 2.166 254 G HA2 -0.320 3.641 3.960 0.001 0.000 0.260 254 G HA3 -0.320 3.641 3.960 0.001 0.000 0.260 254 G C -0.051 174.807 174.900 -0.070 0.000 0.986 254 G CA 0.118 45.150 45.100 -0.113 0.000 0.683 254 G HN 0.473 nan 8.290 nan 0.000 0.527 255 Q N 0.640 120.412 119.800 -0.047 0.000 2.815 255 Q HA 0.301 4.642 4.340 0.001 0.000 0.235 255 Q C 1.606 177.625 176.000 0.032 0.000 1.354 255 Q CA 0.392 56.203 55.803 0.013 0.000 0.953 255 Q CB 0.014 28.791 28.738 0.065 0.000 1.613 255 Q HN 0.396 nan 8.270 nan 0.000 0.572 256 T N 0.719 115.276 114.554 0.006 0.000 2.720 256 T HA -0.205 4.146 4.350 0.001 0.000 0.268 256 T C 1.604 176.345 174.700 0.068 0.000 1.037 256 T CA 1.582 63.695 62.100 0.021 0.000 1.144 256 T CB 0.093 68.957 68.868 -0.007 0.000 0.864 256 T HN 0.455 nan 8.240 nan 0.000 0.444 257 E N 1.240 121.470 120.200 0.049 0.000 2.072 257 E HA -0.102 4.248 4.350 0.001 0.000 0.191 257 E C 2.264 178.900 176.600 0.060 0.000 0.985 257 E CA 1.326 57.755 56.400 0.048 0.000 0.801 257 E CB -0.262 29.457 29.700 0.032 0.000 0.750 257 E HN 0.427 nan 8.360 nan 0.000 0.452 258 Q N -1.082 118.761 119.800 0.071 0.000 2.084 258 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 258 Q C 2.019 178.066 176.000 0.078 0.000 0.978 258 Q CA 1.768 57.613 55.803 0.071 0.000 0.844 258 Q CB -0.440 28.351 28.738 0.087 0.000 0.898 258 Q HN 0.516 nan 8.270 nan 0.000 0.426 259 H N 0.488 119.562 119.070 0.008 0.000 2.289 259 H HA -0.125 4.432 4.556 0.001 0.000 0.296 259 H C 1.416 176.739 175.328 -0.009 0.000 1.091 259 H CA 2.061 58.105 56.048 -0.007 0.000 1.274 259 H CB 0.039 29.789 29.762 -0.020 0.000 1.364 259 H HN 0.206 nan 8.280 nan 0.000 0.490 260 N N 0.114 118.862 118.700 0.080 0.000 2.244 260 N HA -0.123 4.617 4.740 0.001 0.000 0.183 260 N C 1.878 177.371 175.510 -0.029 0.000 1.016 260 N CA 1.198 54.255 53.050 0.013 0.000 0.866 260 N CB -0.306 38.217 38.487 0.060 0.000 0.980 260 N HN 0.453 nan 8.380 nan 0.000 0.430 261 E N 1.033 121.227 120.200 -0.010 0.000 2.072 261 E HA 0.005 4.355 4.350 0.001 0.000 0.191 261 E C 1.894 178.473 176.600 -0.036 0.000 0.985 261 E CA 0.715 57.108 56.400 -0.013 0.000 0.801 261 E CB -0.333 29.370 29.700 0.007 0.000 0.750 261 E HN 0.333 nan 8.360 nan 0.000 0.452 262 I N 0.071 120.605 120.570 -0.061 0.000 2.163 262 I HA -0.309 3.861 4.170 0.001 0.000 0.243 262 I C 2.331 178.388 176.117 -0.100 0.000 1.085 262 I CA 1.030 62.281 61.300 -0.081 0.000 1.347 262 I CB -0.264 37.667 38.000 -0.115 0.000 1.044 262 I HN 0.142 nan 8.210 nan 0.000 0.408 263 L N -0.066 121.069 121.223 -0.146 0.000 2.046 263 L HA -0.221 4.120 4.340 0.001 0.000 0.208 263 L C 2.755 179.586 176.870 -0.065 0.000 1.077 263 L CA 1.430 56.198 54.840 -0.121 0.000 0.747 263 L CB -0.551 41.420 42.059 -0.147 0.000 0.896 263 L HN 0.152 nan 8.230 nan 0.000 0.432 264 R N -0.026 120.444 120.500 -0.050 0.000 2.091 264 R HA -0.157 4.183 4.340 0.001 0.000 0.238 264 R C 2.260 178.544 176.300 -0.026 0.000 1.136 264 R CA 1.475 57.558 56.100 -0.029 0.000 0.959 264 R CB -0.389 29.900 30.300 -0.018 0.000 0.856 264 R HN 0.330 nan 8.270 nan 0.000 0.437 265 I N 0.648 121.201 120.570 -0.029 0.000 2.202 265 I HA -0.290 3.881 4.170 0.001 0.000 0.242 265 I C 2.171 178.271 176.117 -0.029 0.000 1.091 265 I CA 1.277 62.562 61.300 -0.024 0.000 1.368 265 I CB -0.317 37.670 38.000 -0.021 0.000 1.058 265 I HN 0.142 nan 8.210 nan 0.000 0.410 266 L N 0.309 121.511 121.223 -0.035 0.000 2.042 266 L HA -0.245 4.095 4.340 0.001 0.000 0.210 266 L C 2.484 179.340 176.870 -0.024 0.000 1.076 266 L CA 1.448 56.270 54.840 -0.030 0.000 0.749 266 L CB -0.577 41.463 42.059 -0.032 0.000 0.893 266 L HN 0.284 nan 8.230 nan 0.000 0.432 267 L N -0.689 120.518 121.223 -0.026 0.000 2.362 267 L HA -0.170 4.170 4.340 0.001 0.000 0.219 267 L C 2.368 179.224 176.870 -0.023 0.000 1.134 267 L CA 0.577 55.402 54.840 -0.024 0.000 0.807 267 L CB -0.283 41.761 42.059 -0.025 0.000 0.927 267 L HN 0.298 nan 8.230 nan 0.000 0.447 268 L N -0.620 120.590 121.223 -0.021 0.000 2.201 268 L HA -0.088 4.252 4.340 0.001 0.000 0.212 268 L C 0.704 177.562 176.870 -0.019 0.000 1.105 268 L CA 0.160 54.989 54.840 -0.018 0.000 0.775 268 L CB -0.195 41.855 42.059 -0.015 0.000 0.913 268 L HN 0.282 nan 8.230 nan 0.000 0.440 269 R N 0.374 120.861 120.500 -0.022 0.000 3.267 269 R HA -0.149 4.191 4.340 0.001 0.000 0.254 269 R C 0.191 176.479 176.300 -0.021 0.000 0.993 269 R CA 0.686 56.773 56.100 -0.022 0.000 0.670 269 R CB -3.022 27.266 30.300 -0.021 0.000 1.125 269 R HN 0.230 nan 8.270 nan 0.000 0.434 270 T N -1.332 113.209 114.554 -0.022 0.000 2.909 270 T HA 0.407 4.758 4.350 0.001 0.000 0.286 270 T C 0.956 175.644 174.700 -0.021 0.000 1.002 270 T CA -0.019 62.071 62.100 -0.017 0.000 1.074 270 T CB 1.002 69.864 68.868 -0.012 0.000 0.984 270 T HN 0.256 nan 8.240 nan 0.000 0.495 271 S N 2.202 117.899 115.700 -0.005 0.000 2.578 271 S HA 0.157 4.628 4.470 0.001 0.000 0.231 271 S C 0.041 174.663 174.600 0.036 0.000 0.994 271 S CA -0.452 57.753 58.200 0.008 0.000 0.956 271 S CB 0.146 63.354 63.200 0.012 0.000 0.870 271 S HN 0.777 nan 8.310 nan 0.000 0.494 272 D N 2.732 123.150 120.400 0.030 0.000 2.338 272 D HA 0.060 4.700 4.640 0.001 0.000 0.255 272 D C 1.132 177.482 176.300 0.084 0.000 1.237 272 D CA 0.053 54.085 54.000 0.053 0.000 0.883 272 D CB 0.930 41.752 40.800 0.037 0.000 1.087 272 D HN 0.179 nan 8.370 nan 0.000 0.485 273 K N 3.806 124.292 120.400 0.143 0.000 2.089 273 K HA -0.235 4.085 4.320 0.001 0.000 0.210 273 K C 0.836 177.572 176.600 0.227 0.000 1.048 273 K CA 1.696 58.143 56.287 0.267 0.000 0.926 273 K CB 0.147 32.800 32.500 0.254 0.000 0.714 273 K HN 0.272 nan 8.250 nan 0.000 0.448 274 D N 0.710 121.187 120.400 0.128 0.000 2.097 274 D HA -0.139 4.502 4.640 0.001 0.000 0.195 274 D C 2.019 178.374 176.300 0.092 0.000 0.989 274 D CA 1.552 55.610 54.000 0.098 0.000 0.827 274 D CB -0.160 40.677 40.800 0.061 0.000 0.966 274 D HN 0.364 nan 8.370 nan 0.000 0.456 275 I N 0.659 121.271 120.570 0.070 0.000 2.226 275 I HA -0.243 3.927 4.170 0.001 0.000 0.245 275 I C 2.197 178.344 176.117 0.050 0.000 1.100 275 I CA 1.047 62.376 61.300 0.048 0.000 1.374 275 I CB -0.160 37.855 38.000 0.026 0.000 1.057 275 I HN -0.062 nan 8.210 nan 0.000 0.413 276 K N 0.955 121.387 120.400 0.053 0.000 2.057 276 K HA -0.122 4.198 4.320 0.001 0.000 0.207 276 K C 2.088 178.774 176.600 0.143 0.000 1.049 276 K CA 1.270 57.559 56.287 0.003 0.000 0.931 276 K CB -0.211 32.160 32.500 -0.217 0.000 0.714 276 K HN 0.243 nan 8.250 nan 0.000 0.440 277 L N 1.122 122.517 121.223 0.287 0.000 2.131 277 L HA -0.214 4.126 4.340 0.001 0.000 0.210 277 L C 2.554 179.510 176.870 0.143 0.000 1.092 277 L CA 1.245 56.241 54.840 0.259 0.000 0.759 277 L CB -0.371 41.792 42.059 0.174 0.000 0.903 277 L HN 0.203 nan 8.230 nan 0.000 0.435 278 K N 0.415 120.879 120.400 0.107 0.000 2.057 278 K HA -0.231 4.090 4.320 0.001 0.000 0.207 278 K C 2.151 178.792 176.600 0.068 0.000 1.049 278 K CA 1.276 57.611 56.287 0.079 0.000 0.931 278 K CB -0.090 32.444 32.500 0.057 0.000 0.714 278 K HN 0.086 nan 8.250 nan 0.000 0.440 279 L N 1.510 122.763 121.223 0.050 0.000 2.056 279 L HA -0.058 4.282 4.340 0.001 0.000 0.207 279 L C 1.925 178.814 176.870 0.032 0.000 1.078 279 L CA 1.512 56.367 54.840 0.026 0.000 0.749 279 L CB -0.322 41.736 42.059 -0.002 0.000 0.901 279 L HN 0.262 nan 8.230 nan 0.000 0.433 280 I N -0.293 120.310 120.570 0.054 0.000 2.286 280 I HA -0.331 3.840 4.170 0.001 0.000 0.248 280 I C 2.588 178.720 176.117 0.025 0.000 1.115 280 I CA 1.608 62.934 61.300 0.043 0.000 1.392 280 I CB -0.233 37.829 38.000 0.103 0.000 1.065 280 I HN 0.541 nan 8.210 nan 0.000 0.418 281 Q N 0.886 120.735 119.800 0.082 0.000 2.230 281 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 281 Q C 2.127 178.227 176.000 0.166 0.000 0.963 281 Q CA 1.378 57.272 55.803 0.152 0.000 0.866 281 Q CB -0.328 28.585 28.738 0.291 0.000 0.931 281 Q HN 0.480 nan 8.270 nan 0.000 0.452 282 I N 0.297 120.927 120.570 0.100 0.000 2.226 282 I HA -0.242 3.928 4.170 0.001 0.000 0.245 282 I C 1.715 177.843 176.117 0.018 0.000 1.100 282 I CA 0.721 62.067 61.300 0.077 0.000 1.374 282 I CB -0.076 37.950 38.000 0.043 0.000 1.057 282 I HN 0.228 nan 8.210 nan 0.000 0.413 283 L N 0.281 121.494 121.223 -0.016 0.000 2.141 283 L HA -0.182 4.158 4.340 0.001 0.000 0.209 283 L C 2.389 179.193 176.870 -0.110 0.000 1.094 283 L CA 1.644 56.450 54.840 -0.057 0.000 0.763 283 L CB -0.716 41.319 42.059 -0.040 0.000 0.908 283 L HN 0.168 nan 8.230 nan 0.000 0.437 284 E N -0.953 119.147 120.200 -0.167 0.000 2.086 284 E HA -0.078 4.272 4.350 0.001 0.000 0.190 284 E C 2.016 178.370 176.600 -0.410 0.000 0.975 284 E CA 1.388 57.576 56.400 -0.354 0.000 0.813 284 E CB -0.124 29.232 29.700 -0.575 0.000 0.768 284 E HN 0.432 nan 8.360 nan 0.000 0.457 285 F N -0.705 119.230 119.950 -0.024 0.000 2.505 285 F HA 0.191 4.719 4.527 0.000 0.000 0.289 285 F C 1.942 177.723 175.800 -0.031 0.000 1.101 285 F CA 0.692 58.679 58.000 -0.021 0.000 1.446 285 F CB 0.205 39.201 39.000 -0.007 0.000 1.123 285 F HN 0.043 nan 8.300 nan 0.000 0.564 286 D N -0.408 120.067 120.400 0.124 0.000 2.269 286 D HA -0.099 4.541 4.640 0.001 0.000 0.220 286 D C 2.082 178.310 176.300 -0.119 0.000 0.962 286 D CA 1.649 55.684 54.000 0.058 0.000 0.884 286 D CB 0.107 40.955 40.800 0.080 0.000 1.023 286 D HN 0.142 nan 8.370 nan 0.000 0.484 287 T N -3.106 111.287 114.554 -0.268 0.000 3.022 287 T HA 0.096 4.446 4.350 0.001 0.000 0.250 287 T C 0.824 175.186 174.700 -0.563 0.000 1.060 287 T CA 0.188 61.837 62.100 -0.751 0.000 1.013 287 T CB -0.378 68.201 68.868 -0.481 0.000 0.982 287 T HN 0.300 nan 8.240 nan 0.000 0.508 288 N N 0.496 119.038 118.700 -0.264 0.000 2.721 288 N HA -0.229 4.511 4.740 0.001 0.000 0.249 288 N C 0.511 175.949 175.510 -0.120 0.000 1.072 288 N CA 0.350 53.306 53.050 -0.157 0.000 0.710 288 N CB -0.924 37.497 38.487 -0.109 0.000 0.993 288 N HN 0.450 nan 8.380 nan 0.000 0.547 289 S N -0.198 115.438 115.700 -0.106 0.000 2.402 289 S HA -0.036 4.434 4.470 0.001 0.000 0.229 289 S C 1.868 176.470 174.600 0.004 0.000 1.021 289 S CA 0.608 58.741 58.200 -0.112 0.000 0.974 289 S CB 0.138 63.367 63.200 0.047 0.000 0.800 289 S HN 0.352 nan 8.310 nan 0.000 0.484 290 L N 1.043 122.286 121.223 0.033 0.000 2.056 290 L HA -0.066 4.274 4.340 0.001 0.000 0.207 290 L C 2.841 179.818 176.870 0.179 0.000 1.078 290 L CA 1.200 56.134 54.840 0.155 0.000 0.749 290 L CB -0.780 41.320 42.059 0.068 0.000 0.901 290 L HN 0.323 nan 8.230 nan 0.000 0.433 291 A N -0.438 122.419 122.820 0.062 0.000 1.873 291 A HA -0.285 4.036 4.320 0.001 0.000 0.215 291 A C 2.223 179.804 177.584 -0.005 0.000 1.186 291 A CA 1.476 53.526 52.037 0.021 0.000 0.616 291 A CB -0.975 18.026 19.000 0.001 0.000 0.823 291 A HN 0.463 nan 8.150 nan 0.000 0.442 292 Y N 1.337 121.561 120.300 -0.125 0.000 2.151 292 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 292 Y C 2.585 178.456 175.900 -0.048 0.000 1.166 292 Y CA 2.540 60.546 58.100 -0.157 0.000 1.163 292 Y CB -0.642 37.509 38.460 -0.514 0.000 0.974 292 Y HN 0.305 nan 8.280 nan 0.000 0.511 293 T N 0.520 115.115 114.554 0.068 0.000 2.777 293 T HA -0.177 4.174 4.350 0.001 0.000 0.266 293 T C 1.848 176.394 174.700 -0.255 0.000 1.040 293 T CA 1.560 63.694 62.100 0.056 0.000 1.141 293 T CB -0.266 68.767 68.868 0.275 0.000 0.868 293 T HN 0.311 nan 8.240 nan 0.000 0.444 294 K N 1.369 121.556 120.400 -0.354 0.000 2.063 294 K HA -0.165 4.156 4.320 0.001 0.000 0.208 294 K C 2.336 178.739 176.600 -0.329 0.000 1.048 294 K CA 1.395 57.355 56.287 -0.545 0.000 0.928 294 K CB -0.200 32.086 32.500 -0.357 0.000 0.713 294 K HN 0.245 nan 8.250 nan 0.000 0.442 295 N N -0.051 118.504 118.700 -0.242 0.000 2.188 295 N HA -0.177 4.564 4.740 0.001 0.000 0.184 295 N C 1.860 177.233 175.510 -0.228 0.000 1.018 295 N CA 1.002 53.924 53.050 -0.213 0.000 0.858 295 N CB -0.128 38.248 38.487 -0.186 0.000 0.989 295 N HN 0.200 nan 8.380 nan 0.000 0.426 296 F N 1.688 121.378 119.950 -0.434 0.000 2.134 296 F HA -0.022 4.505 4.527 0.001 0.000 0.299 296 F C 2.253 177.847 175.800 -0.344 0.000 1.097 296 F CA 1.001 58.763 58.000 -0.396 0.000 1.264 296 F CB -0.128 38.608 39.000 -0.439 0.000 1.001 296 F HN -0.017 nan 8.300 nan 0.000 0.479 297 I N 0.337 120.784 120.570 -0.204 0.000 2.179 297 I HA -0.369 3.801 4.170 0.001 0.000 0.242 297 I C 1.960 177.923 176.117 -0.257 0.000 1.088 297 I CA 1.973 63.120 61.300 -0.255 0.000 1.357 297 I CB -0.741 37.073 38.000 -0.310 0.000 1.051 297 I HN 0.199 nan 8.210 nan 0.000 0.409 298 N N 0.178 118.733 118.700 -0.241 0.000 2.149 298 N HA -0.246 4.494 4.740 0.001 0.000 0.188 298 N C 1.846 177.241 175.510 -0.192 0.000 1.019 298 N CA 1.036 53.971 53.050 -0.191 0.000 0.857 298 N CB -0.092 38.297 38.487 -0.163 0.000 0.997 298 N HN 0.441 nan 8.380 nan 0.000 0.426 299 Q N 0.555 120.204 119.800 -0.252 0.000 2.124 299 Q HA -0.083 4.258 4.340 0.001 0.000 0.202 299 Q C 2.117 177.957 176.000 -0.267 0.000 0.977 299 Q CA 0.884 56.531 55.803 -0.260 0.000 0.850 299 Q CB -0.021 28.508 28.738 -0.347 0.000 0.901 299 Q HN 0.434 nan 8.270 nan 0.000 0.429 300 L N -0.296 120.725 121.223 -0.336 0.000 1.994 300 L HA -0.193 4.148 4.340 0.001 0.000 0.208 300 L C 2.356 179.119 176.870 -0.178 0.000 1.071 300 L CA 0.869 55.538 54.840 -0.284 0.000 0.745 300 L CB -0.553 41.328 42.059 -0.296 0.000 0.892 300 L HN 0.100 nan 8.230 nan 0.000 0.431 301 V N 0.198 120.019 119.914 -0.156 0.000 2.332 301 V HA -0.296 3.824 4.120 0.001 0.000 0.248 301 V C 2.247 178.311 176.094 -0.050 0.000 1.055 301 V CA 1.871 64.115 62.300 -0.093 0.000 1.038 301 V CB -0.773 30.994 31.823 -0.094 0.000 0.651 301 V HN 0.493 nan 8.190 nan 0.000 0.450 302 N N -0.070 118.588 118.700 -0.070 0.000 2.149 302 N HA -0.170 4.570 4.740 0.001 0.000 0.188 302 N C 1.766 177.277 175.510 0.003 0.000 1.019 302 N CA 1.593 54.622 53.050 -0.036 0.000 0.857 302 N CB -0.418 38.036 38.487 -0.055 0.000 0.997 302 N HN 0.451 nan 8.380 nan 0.000 0.426 303 M N -0.181 119.418 119.600 -0.003 0.000 2.260 303 M HA -0.129 4.352 4.480 0.001 0.000 0.261 303 M C 1.600 178.010 176.300 0.184 0.000 1.066 303 M CA 1.271 56.622 55.300 0.085 0.000 1.082 303 M CB -0.143 32.484 32.600 0.045 0.000 1.388 303 M HN 0.106 nan 8.290 nan 0.000 0.419 304 I N -0.773 119.878 120.570 0.135 0.000 2.556 304 I HA -0.160 4.010 4.170 0.001 0.000 0.251 304 I C 2.117 178.314 176.117 0.134 0.000 1.105 304 I CA 0.768 62.190 61.300 0.203 0.000 1.436 304 I CB -0.188 37.948 38.000 0.227 0.000 1.139 304 I HN 0.082 nan 8.210 nan 0.000 0.438 305 K N 0.882 121.331 120.400 0.083 0.000 2.218 305 K HA -0.123 4.197 4.320 0.001 0.000 0.205 305 K C 0.514 177.141 176.600 0.044 0.000 1.046 305 K CA 1.076 57.396 56.287 0.056 0.000 0.933 305 K CB -0.141 32.377 32.500 0.029 0.000 0.728 305 K HN 0.265 nan 8.250 nan 0.000 0.454 306 N N 1.205 119.932 118.700 0.045 0.000 2.328 306 N HA -0.021 4.719 4.740 0.001 0.000 0.247 306 N C -0.844 174.683 175.510 0.029 0.000 1.165 306 N CA 0.144 53.211 53.050 0.029 0.000 0.873 306 N CB 0.681 39.178 38.487 0.016 0.000 1.125 306 N HN 0.071 nan 8.380 nan 0.000 0.513 307 D N 0.420 120.849 120.400 0.047 0.000 2.741 307 D HA 0.174 4.814 4.640 0.001 0.000 0.233 307 D C 0.824 177.121 176.300 -0.005 0.000 1.160 307 D CA -0.159 53.852 54.000 0.018 0.000 1.003 307 D CB -0.071 40.777 40.800 0.079 0.000 1.064 307 D HN -0.046 nan 8.370 nan 0.000 0.503 308 N N 1.254 119.946 118.700 -0.014 0.000 2.188 308 N HA -0.118 4.622 4.740 0.001 0.000 0.184 308 N C 0.739 176.235 175.510 -0.022 0.000 1.018 308 N CA 0.752 53.794 53.050 -0.013 0.000 0.858 308 N CB 0.104 38.584 38.487 -0.012 0.000 0.989 308 N HN 0.590 nan 8.380 nan 0.000 0.426 309 E N 1.224 121.399 120.200 -0.043 0.000 2.485 309 E HA 0.025 4.375 4.350 0.001 0.000 0.194 309 E C -0.394 176.183 176.600 -0.039 0.000 1.098 309 E CA -0.181 56.192 56.400 -0.045 0.000 0.878 309 E CB -0.395 29.264 29.700 -0.067 0.000 0.939 309 E HN 0.173 nan 8.360 nan 0.000 0.503 310 N N 1.886 120.570 118.700 -0.027 0.000 2.699 310 N HA -0.228 4.513 4.740 0.001 0.000 0.256 310 N C 0.675 176.207 175.510 0.037 0.000 0.993 310 N CA 0.932 53.994 53.050 0.021 0.000 0.759 310 N CB -0.745 37.774 38.487 0.052 0.000 0.906 310 N HN 0.406 nan 8.380 nan 0.000 0.541 311 K N -0.889 119.405 120.400 -0.176 0.000 2.167 311 K HA -0.048 4.272 4.320 0.001 0.000 0.203 311 K C 1.116 177.463 176.600 -0.421 0.000 1.052 311 K CA 0.913 56.974 56.287 -0.377 0.000 0.956 311 K CB 0.157 32.287 32.500 -0.616 0.000 0.735 311 K HN 0.478 nan 8.250 nan 0.000 0.451 312 Y N 0.278 120.565 120.300 -0.022 0.000 2.472 312 Y HA 0.185 4.736 4.550 0.001 0.000 0.288 312 Y C 0.939 176.919 175.900 0.134 0.000 1.154 312 Y CA -0.960 57.175 58.100 0.058 0.000 1.238 312 Y CB 0.247 38.798 38.460 0.152 0.000 1.287 312 Y HN -0.183 nan 8.280 nan 0.000 0.524 313 L N 2.900 124.229 121.223 0.178 0.000 2.479 313 L HA 0.044 4.384 4.340 0.001 0.000 0.270 313 L C -1.926 174.967 176.870 0.039 0.000 1.236 313 L CA -1.764 53.036 54.840 -0.066 0.000 0.823 313 L CB -0.046 41.978 42.059 -0.060 0.000 1.098 313 L HN -0.044 nan 8.230 nan 0.000 0.500 329 E N 0.886 121.140 120.200 0.091 0.000 2.472 329 E HA -0.007 4.344 4.350 0.001 0.000 0.200 329 E C 2.096 178.815 176.600 0.198 0.000 1.046 329 E CA 0.624 57.114 56.400 0.150 0.000 0.871 329 E CB -0.304 29.466 29.700 0.118 0.000 0.806 329 E HN 0.345 nan 8.360 nan 0.000 0.533 330 L N -0.207 121.105 121.223 0.147 0.000 1.970 330 L HA -0.172 4.168 4.340 0.001 0.000 0.212 330 L C 2.186 179.168 176.870 0.187 0.000 1.071 330 L CA 2.209 57.147 54.840 0.163 0.000 0.751 330 L CB -0.984 41.142 42.059 0.112 0.000 0.889 330 L HN 0.339 nan 8.230 nan 0.000 0.432 331 L N -1.598 119.724 121.223 0.165 0.000 1.990 331 L HA -0.281 4.059 4.340 0.001 0.000 0.213 331 L C 2.667 179.658 176.870 0.202 0.000 1.072 331 L CA 2.101 57.035 54.840 0.156 0.000 0.755 331 L CB -0.681 41.459 42.059 0.136 0.000 0.889 331 L HN 0.548 nan 8.230 nan 0.000 0.432 332 Y N 0.554 120.944 120.300 0.149 0.000 2.114 332 Y HA -0.316 4.234 4.550 0.001 0.000 0.282 332 Y C 2.260 178.332 175.900 0.286 0.000 1.165 332 Y CA 2.108 60.343 58.100 0.225 0.000 1.148 332 Y CB -0.377 38.178 38.460 0.158 0.000 0.972 332 Y HN 0.213 nan 8.280 nan 0.000 0.504 333 I N -0.221 120.443 120.570 0.157 0.000 2.163 333 I HA -0.366 3.804 4.170 0.001 0.000 0.243 333 I C 2.431 178.590 176.117 0.070 0.000 1.085 333 I CA 1.728 63.096 61.300 0.113 0.000 1.347 333 I CB -0.429 37.698 38.000 0.212 0.000 1.044 333 I HN 0.257 nan 8.210 nan 0.000 0.408 334 I N 0.664 121.286 120.570 0.087 0.000 2.208 334 I HA -0.310 3.860 4.170 0.001 0.000 0.245 334 I C 1.808 177.903 176.117 -0.037 0.000 1.097 334 I CA 1.429 62.750 61.300 0.035 0.000 1.363 334 I CB -0.500 37.530 38.000 0.050 0.000 1.051 334 I HN 0.298 nan 8.210 nan 0.000 0.413 335 D N -0.723 119.644 120.400 -0.056 0.000 2.277 335 D HA -0.096 4.544 4.640 0.001 0.000 0.208 335 D C 1.376 177.428 176.300 -0.413 0.000 0.962 335 D CA 1.128 55.017 54.000 -0.185 0.000 0.865 335 D CB -0.168 40.547 40.800 -0.141 0.000 0.939 335 D HN 0.473 nan 8.370 nan 0.000 0.510 336 H N 0.064 118.982 119.070 -0.255 0.000 2.469 336 H HA 0.121 4.677 4.556 0.001 0.000 0.286 336 H C 1.428 176.577 175.328 -0.297 0.000 1.106 336 H CA -0.319 55.505 56.048 -0.373 0.000 1.055 336 H CB 0.805 30.223 29.762 -0.575 0.000 1.618 336 H HN -0.010 nan 8.280 nan 0.000 0.559 337 L N 0.757 121.933 121.223 -0.078 0.000 2.191 337 L HA -0.100 4.240 4.340 0.001 0.000 0.212 337 L C 1.948 178.885 176.870 0.112 0.000 1.103 337 L CA 1.285 56.158 54.840 0.054 0.000 0.769 337 L CB -0.362 41.728 42.059 0.053 0.000 0.908 337 L HN 0.056 nan 8.230 nan 0.000 0.438 338 S N -0.270 115.398 115.700 -0.054 0.000 2.447 338 S HA -0.109 4.361 4.470 0.001 0.000 0.233 338 S C 1.387 175.977 174.600 -0.017 0.000 1.006 338 S CA 1.097 59.255 58.200 -0.070 0.000 0.957 338 S CB -0.294 62.828 63.200 -0.130 0.000 0.773 338 S HN 0.661 nan 8.310 nan 0.000 0.507 339 E N 0.882 120.984 120.200 -0.163 0.000 2.465 339 E HA 0.170 4.521 4.350 0.001 0.000 0.191 339 E C 0.415 176.996 176.600 -0.032 0.000 1.053 339 E CA -0.128 56.151 56.400 -0.202 0.000 0.869 339 E CB -0.107 29.201 29.700 -0.652 0.000 0.977 339 E HN 0.417 nan 8.360 nan 0.000 0.483 340 L N 0.000 121.270 121.223 0.078 0.000 2.949 340 L HA 0.000 4.340 4.340 0.001 0.000 0.249 340 L CA 0.000 54.861 54.840 0.035 0.000 0.813 340 L CB 0.000 42.068 42.059 0.015 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502