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 2f6a_1_B DATA FIRST_RESID 31 DATA SEQUENCE RDISSTNVTD LTVSPSKIED GGKTTVKMTF DDKNGKIQNG DMIKVAWPTS DATA SEQUENCE GTVKIEGYSK TVPLTVKGEQ VGQAVITPDG ATITFNDKVE KLSDVSGFAE DATA SEQUENCE FEVQGRNLTQ TNTSDDKVAT ITSGNKSTNV TVHKSEAGTS SVFYYKTGDM DATA SEQUENCE LPEDTTHVRW FLNINNEKSY VSKDITIKDQ IQGGQQLDLS TLNINVTGTH DATA SEQUENCE SNYYSGQSAI TDFEKAFPGS KITVDNTKNT IDVTIPQGYG SYNSFSINYK DATA SEQUENCE TKITNEQQKE FVNNSQAWYQ EHGKEEVNGK SFNHTVHNIN ANAGIEGTV 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 31 R HA 0.000 nan 4.340 nan 0.000 0.208 31 R C 0.000 176.296 176.300 -0.007 0.000 0.893 31 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 31 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 32 D N 5.529 125.922 120.400 -0.012 0.000 2.339 32 D HA 0.145 4.779 4.640 -0.009 0.000 0.256 32 D C 0.926 177.220 176.300 -0.010 0.000 1.214 32 D CA -0.080 53.913 54.000 -0.013 0.000 0.877 32 D CB 0.786 41.575 40.800 -0.020 0.000 1.111 32 D HN 0.601 nan 8.370 nan 0.000 0.478 33 I N 0.836 121.402 120.570 -0.007 0.000 3.947 33 I HA 0.104 4.269 4.170 -0.009 0.000 0.327 33 I C 1.554 177.673 176.117 0.004 0.000 1.519 33 I CA -0.497 60.797 61.300 -0.009 0.000 1.122 33 I CB 0.356 38.339 38.000 -0.029 0.000 1.146 33 I HN 0.119 nan 8.210 nan 0.000 0.442 34 S N 1.583 117.288 115.700 0.008 0.000 2.356 34 S HA -0.221 4.243 4.470 -0.009 0.000 0.223 34 S C 2.135 176.758 174.600 0.039 0.000 1.032 34 S CA 1.657 59.872 58.200 0.025 0.000 1.005 34 S CB -1.002 62.208 63.200 0.016 0.000 0.867 34 S HN 0.706 nan 8.310 nan 0.000 0.449 35 S N 2.213 117.928 115.700 0.026 0.000 2.399 35 S HA -0.121 4.344 4.470 -0.009 0.000 0.231 35 S C 2.004 176.623 174.600 0.032 0.000 1.022 35 S CA 1.450 59.667 58.200 0.028 0.000 0.983 35 S CB -1.530 61.681 63.200 0.017 0.000 0.803 35 S HN 0.848 nan 8.310 nan 0.000 0.480 36 T N -1.642 112.928 114.554 0.027 0.000 3.065 36 T HA 0.273 4.618 4.350 -0.009 0.000 0.252 36 T C 1.274 175.998 174.700 0.040 0.000 1.099 36 T CA 0.184 62.299 62.100 0.026 0.000 1.063 36 T CB -0.151 68.724 68.868 0.012 0.000 0.948 36 T HN 0.406 nan 8.240 nan 0.000 0.506 37 N N 0.338 119.073 118.700 0.058 0.000 2.266 37 N HA 0.178 4.913 4.740 -0.009 0.000 0.217 37 N C -0.341 175.265 175.510 0.160 0.000 1.211 37 N CA 0.033 53.140 53.050 0.095 0.000 0.881 37 N CB 1.326 39.858 38.487 0.076 0.000 1.153 37 N HN 0.208 nan 8.380 nan 0.000 0.489 38 V N 2.467 122.469 119.914 0.148 0.000 2.479 38 V HA 0.020 4.135 4.120 -0.009 0.000 0.281 38 V C 1.371 177.548 176.094 0.139 0.000 1.031 38 V CA 0.730 63.140 62.300 0.183 0.000 1.038 38 V CB 1.173 33.089 31.823 0.155 0.000 0.981 38 V HN 0.243 nan 8.190 nan 0.000 0.478 39 T N 2.699 117.340 114.554 0.145 0.000 2.901 39 T HA 0.051 4.396 4.350 -0.009 0.000 0.252 39 T C 0.479 175.226 174.700 0.079 0.000 1.035 39 T CA 0.594 62.751 62.100 0.094 0.000 1.142 39 T CB 0.119 69.031 68.868 0.074 0.000 0.869 39 T HN 0.744 nan 8.240 nan 0.000 0.442 40 D N -0.312 120.143 120.400 0.091 0.000 2.661 40 D HA 0.470 5.105 4.640 -0.009 0.000 0.228 40 D C -2.002 174.354 176.300 0.093 0.000 1.210 40 D CA -0.563 53.481 54.000 0.074 0.000 0.826 40 D CB 2.712 43.540 40.800 0.047 0.000 1.542 40 D HN 0.025 nan 8.370 nan 0.000 0.447 41 L N 2.133 123.403 121.223 0.077 0.000 2.441 41 L HA 0.487 4.822 4.340 -0.009 0.000 0.270 41 L C -1.206 175.694 176.870 0.049 0.000 0.973 41 L CA 0.030 54.920 54.840 0.083 0.000 0.842 41 L CB 1.760 43.881 42.059 0.104 0.000 1.239 41 L HN 0.313 nan 8.230 nan 0.000 0.406 42 T N 3.449 118.019 114.554 0.026 0.000 2.876 42 T HA 0.696 5.041 4.350 -0.009 0.000 0.289 42 T C -0.907 173.776 174.700 -0.029 0.000 1.014 42 T CA -0.601 61.499 62.100 0.000 0.000 0.986 42 T CB 2.093 70.956 68.868 -0.008 0.000 1.021 42 T HN 0.247 nan 8.240 nan 0.000 0.458 43 V N 2.233 122.130 119.914 -0.028 0.000 2.448 43 V HA 0.333 4.448 4.120 -0.009 0.000 0.295 43 V C 1.301 177.370 176.094 -0.042 0.000 1.025 43 V CA -0.258 62.014 62.300 -0.047 0.000 0.859 43 V CB 1.710 33.513 31.823 -0.035 0.000 0.988 43 V HN 1.080 nan 8.190 nan 0.000 0.431 44 S N 5.622 121.290 115.700 -0.052 0.000 2.344 44 S HA 0.041 4.505 4.470 -0.009 0.000 0.217 44 S C -1.233 173.347 174.600 -0.035 0.000 1.033 44 S CA 1.130 59.304 58.200 -0.043 0.000 1.017 44 S CB -0.405 62.767 63.200 -0.046 0.000 0.941 44 S HN 0.750 nan 8.310 nan 0.000 0.430 45 P HA 0.398 nan 4.420 nan 0.000 0.291 45 P C 0.012 177.298 177.300 -0.023 0.000 1.378 45 P CA -0.127 62.956 63.100 -0.029 0.000 0.853 45 P CB 1.456 33.137 31.700 -0.031 0.000 1.002 46 S N 3.311 119.001 115.700 -0.017 0.000 2.382 46 S HA -0.082 4.382 4.470 -0.009 0.000 0.228 46 S C 0.629 175.226 174.600 -0.003 0.000 1.027 46 S CA 1.194 59.388 58.200 -0.009 0.000 0.991 46 S CB -0.190 63.007 63.200 -0.006 0.000 0.823 46 S HN 0.385 nan 8.310 nan 0.000 0.469 47 K N 1.030 121.427 120.400 -0.004 0.000 2.345 47 K HA 0.575 4.890 4.320 -0.009 0.000 0.255 47 K C -0.756 175.844 176.600 0.000 0.000 0.934 47 K CA -0.514 55.776 56.287 0.006 0.000 0.801 47 K CB 1.869 34.375 32.500 0.010 0.000 1.137 47 K HN 0.365 nan 8.250 nan 0.000 0.424 48 I N -1.897 118.680 120.570 0.013 0.000 3.042 48 I HA 0.480 4.645 4.170 -0.009 0.000 0.310 48 I C -0.210 175.929 176.117 0.036 0.000 1.117 48 I CA -1.160 60.145 61.300 0.008 0.000 1.003 48 I CB 1.796 39.794 38.000 -0.003 0.000 1.228 48 I HN 0.272 nan 8.210 nan 0.000 0.443 49 E N 1.330 121.547 120.200 0.028 0.000 2.342 49 E HA 0.137 4.482 4.350 -0.009 0.000 0.257 49 E C -1.150 175.476 176.600 0.044 0.000 1.150 49 E CA -0.378 56.055 56.400 0.055 0.000 0.926 49 E CB 0.830 30.550 29.700 0.033 0.000 1.074 49 E HN 0.629 nan 8.360 nan 0.000 0.449 50 D N -0.683 119.747 120.400 0.050 0.000 2.401 50 D HA 0.210 4.845 4.640 -0.009 0.000 0.254 50 D C 0.713 177.023 176.300 0.018 0.000 1.192 50 D CA 1.283 55.297 54.000 0.023 0.000 0.885 50 D CB 0.047 40.856 40.800 0.016 0.000 1.147 50 D HN 0.580 nan 8.370 nan 0.000 0.478 51 G N 2.637 111.442 108.800 0.008 0.000 2.136 51 G HA2 -0.139 3.816 3.960 -0.009 0.000 0.242 51 G HA3 -0.139 3.816 3.960 -0.009 0.000 0.242 51 G C 0.622 175.546 174.900 0.040 0.000 0.989 51 G CA -0.044 45.066 45.100 0.017 0.000 0.682 51 G HN 0.836 nan 8.290 nan 0.000 0.522 52 G N -0.164 108.653 108.800 0.028 0.000 2.507 52 G HA2 0.615 4.570 3.960 -0.009 0.000 0.271 52 G HA3 0.615 4.570 3.960 -0.009 0.000 0.271 52 G C 0.318 175.247 174.900 0.049 0.000 1.189 52 G CA -0.078 45.039 45.100 0.029 0.000 0.859 52 G HN 0.845 nan 8.290 nan 0.000 0.542 53 K N -0.359 120.067 120.400 0.043 0.000 2.144 53 K HA 0.646 4.961 4.320 -0.009 0.000 0.270 53 K C -0.963 175.649 176.600 0.019 0.000 1.005 53 K CA -0.464 55.863 56.287 0.066 0.000 0.932 53 K CB 1.446 33.952 32.500 0.010 0.000 1.021 53 K HN 0.261 nan 8.250 nan 0.000 0.462 54 T N 1.637 116.207 114.554 0.027 0.000 3.172 54 T HA 0.187 4.531 4.350 -0.009 0.000 0.320 54 T C -1.175 173.498 174.700 -0.045 0.000 1.085 54 T CA -0.731 61.355 62.100 -0.023 0.000 1.052 54 T CB 1.739 70.579 68.868 -0.047 0.000 1.107 54 T HN 0.618 nan 8.240 nan 0.000 0.458 55 T N 2.661 117.174 114.554 -0.068 0.000 2.817 55 T HA 0.503 4.848 4.350 -0.009 0.000 0.293 55 T C 0.003 174.588 174.700 -0.192 0.000 0.964 55 T CA -0.526 61.509 62.100 -0.109 0.000 1.085 55 T CB 0.790 69.617 68.868 -0.067 0.000 0.921 55 T HN 0.344 nan 8.240 nan 0.000 0.502 56 V N 4.274 123.953 119.914 -0.391 0.000 2.350 56 V HA 0.410 4.524 4.120 -0.009 0.000 0.285 56 V C 0.217 176.033 176.094 -0.462 0.000 1.014 56 V CA -0.862 61.143 62.300 -0.491 0.000 0.831 56 V CB 1.294 32.669 31.823 -0.747 0.000 1.000 56 V HN 0.740 nan 8.190 nan 0.000 0.433 57 K N 5.359 125.655 120.400 -0.174 0.000 2.130 57 K HA 0.705 5.020 4.320 -0.009 0.000 0.268 57 K C -0.851 175.783 176.600 0.055 0.000 0.983 57 K CA -0.673 55.599 56.287 -0.026 0.000 0.893 57 K CB 1.204 33.703 32.500 -0.001 0.000 1.066 57 K HN 0.607 nan 8.250 nan 0.000 0.450 58 M N 3.663 123.365 119.600 0.169 0.000 2.206 58 M HA 0.220 4.695 4.480 -0.009 0.000 0.272 58 M C -1.674 174.793 176.300 0.278 0.000 1.012 58 M CA -0.191 55.244 55.300 0.226 0.000 0.986 58 M CB 1.821 34.598 32.600 0.295 0.000 1.740 58 M HN 0.609 nan 8.290 nan 0.000 0.472 59 T N 5.996 120.671 114.554 0.202 0.000 2.867 59 T HA 0.755 5.100 4.350 -0.009 0.000 0.282 59 T C -0.602 174.215 174.700 0.196 0.000 1.000 59 T CA -0.260 61.917 62.100 0.127 0.000 1.042 59 T CB 0.732 69.629 68.868 0.048 0.000 0.973 59 T HN 0.505 nan 8.240 nan 0.000 0.465 60 F N -0.371 119.669 119.950 0.150 0.000 2.588 60 F HA 0.867 5.389 4.527 -0.009 0.000 0.314 60 F C -0.755 175.104 175.800 0.098 0.000 1.069 60 F CA -1.215 56.859 58.000 0.123 0.000 0.931 60 F CB 1.445 40.538 39.000 0.154 0.000 1.260 60 F HN 0.255 nan 8.300 nan 0.000 0.465 61 D N 0.530 121.090 120.400 0.266 0.000 2.477 61 D HA 0.188 4.823 4.640 -0.009 0.000 0.234 61 D C -0.341 176.048 176.300 0.147 0.000 1.048 61 D CA -0.150 53.938 54.000 0.146 0.000 0.959 61 D CB 2.064 42.911 40.800 0.078 0.000 1.408 61 D HN 0.782 nan 8.370 nan 0.000 0.496 62 D N -0.575 119.876 120.400 0.084 0.000 2.363 62 D HA -0.040 4.595 4.640 -0.009 0.000 0.214 62 D C 0.926 177.241 176.300 0.024 0.000 1.093 62 D CA -0.055 53.967 54.000 0.038 0.000 0.837 62 D CB 0.322 41.132 40.800 0.016 0.000 0.948 62 D HN 0.196 nan 8.370 nan 0.000 0.507 63 K N 0.188 120.607 120.400 0.032 0.000 2.442 63 K HA -0.048 4.266 4.320 -0.009 0.000 0.198 63 K C 0.781 177.393 176.600 0.019 0.000 1.042 63 K CA 0.445 56.746 56.287 0.023 0.000 0.958 63 K CB 0.113 32.628 32.500 0.024 0.000 0.766 63 K HN -0.072 nan 8.250 nan 0.000 0.474 64 N N -0.137 118.577 118.700 0.022 0.000 2.451 64 N HA 0.151 4.886 4.740 -0.009 0.000 0.271 64 N C -1.436 174.079 175.510 0.009 0.000 1.410 64 N CA 0.220 53.281 53.050 0.017 0.000 0.884 64 N CB 1.520 40.021 38.487 0.024 0.000 1.332 64 N HN 0.201 nan 8.380 nan 0.000 0.498 65 G N 0.514 109.314 108.800 0.000 0.000 2.282 65 G HA2 0.007 3.962 3.960 -0.009 0.000 0.274 65 G HA3 0.007 3.962 3.960 -0.009 0.000 0.274 65 G C -1.432 173.449 174.900 -0.032 0.000 1.718 65 G CA -0.947 44.145 45.100 -0.014 0.000 0.927 65 G HN 0.134 nan 8.290 nan 0.000 0.733 66 K N 0.927 121.302 120.400 -0.041 0.000 2.298 66 K HA 0.542 4.857 4.320 -0.009 0.000 0.280 66 K C 0.068 176.605 176.600 -0.105 0.000 1.032 66 K CA -0.442 55.809 56.287 -0.059 0.000 0.958 66 K CB 0.460 32.934 32.500 -0.044 0.000 0.978 66 K HN 0.376 nan 8.250 nan 0.000 0.472 67 I N 4.385 124.860 120.570 -0.158 0.000 2.321 67 I HA 0.170 4.335 4.170 -0.009 0.000 0.291 67 I C 0.069 176.053 176.117 -0.222 0.000 0.998 67 I CA -0.397 60.729 61.300 -0.290 0.000 1.227 67 I CB 1.567 39.234 38.000 -0.554 0.000 1.368 67 I HN 0.616 nan 8.210 nan 0.000 0.466 68 Q N 3.817 123.518 119.800 -0.166 0.000 2.873 68 Q HA 0.347 4.681 4.340 -0.009 0.000 0.297 68 Q C -0.444 175.542 176.000 -0.023 0.000 1.064 68 Q CA -1.045 54.713 55.803 -0.076 0.000 0.816 68 Q CB 1.670 30.380 28.738 -0.045 0.000 1.481 68 Q HN 0.549 nan 8.270 nan 0.000 0.488 69 N N -0.363 118.345 118.700 0.013 0.000 2.452 69 N HA 0.105 4.839 4.740 -0.009 0.000 0.266 69 N C 0.209 175.741 175.510 0.037 0.000 1.209 69 N CA 1.029 54.106 53.050 0.045 0.000 0.929 69 N CB 0.092 38.599 38.487 0.032 0.000 1.063 69 N HN 0.808 nan 8.380 nan 0.000 0.472 70 G N 2.864 111.700 108.800 0.060 0.000 2.218 70 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.216 70 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.216 70 G C -0.458 174.472 174.900 0.050 0.000 0.994 70 G CA -0.366 44.757 45.100 0.040 0.000 0.637 70 G HN 0.629 nan 8.290 nan 0.000 0.505 71 D N 1.011 121.458 120.400 0.078 0.000 2.424 71 D HA 0.562 5.196 4.640 -0.009 0.000 0.244 71 D C 0.720 177.130 176.300 0.184 0.000 1.134 71 D CA 0.840 54.886 54.000 0.076 0.000 0.881 71 D CB 0.644 41.420 40.800 -0.040 0.000 1.191 71 D HN 0.296 nan 8.370 nan 0.000 0.445 72 M N 2.593 122.245 119.600 0.087 0.000 2.197 72 M HA 0.356 4.831 4.480 -0.009 0.000 0.301 72 M C -0.956 175.352 176.300 0.015 0.000 0.987 72 M CA -0.784 54.541 55.300 0.041 0.000 0.921 72 M CB 2.023 34.615 32.600 -0.013 0.000 1.569 72 M HN 0.066 nan 8.290 nan 0.000 0.431 73 I N 4.025 124.585 120.570 -0.018 0.000 2.297 73 I HA 0.362 4.527 4.170 -0.009 0.000 0.291 73 I C -0.028 176.049 176.117 -0.066 0.000 1.033 73 I CA -0.258 61.013 61.300 -0.050 0.000 1.253 73 I CB 0.841 38.762 38.000 -0.132 0.000 1.396 73 I HN 0.606 nan 8.210 nan 0.000 0.476 74 K N 6.222 126.594 120.400 -0.047 0.000 2.221 74 K HA 0.588 4.903 4.320 -0.009 0.000 0.258 74 K C -1.382 175.181 176.600 -0.061 0.000 0.944 74 K CA -0.512 55.726 56.287 -0.081 0.000 0.823 74 K CB 2.349 34.794 32.500 -0.091 0.000 1.113 74 K HN 0.306 nan 8.250 nan 0.000 0.431 75 V N 2.672 122.517 119.914 -0.114 0.000 2.417 75 V HA 0.612 4.727 4.120 -0.009 0.000 0.291 75 V C -0.246 175.642 176.094 -0.343 0.000 1.024 75 V CA -0.918 61.335 62.300 -0.079 0.000 0.861 75 V CB 1.264 33.161 31.823 0.123 0.000 0.985 75 V HN 0.874 nan 8.190 nan 0.000 0.436 76 A N 4.808 127.491 122.820 -0.228 0.000 2.374 76 A HA 1.047 5.362 4.320 -0.009 0.000 0.317 76 A C -1.348 176.175 177.584 -0.101 0.000 1.094 76 A CA -0.578 51.242 52.037 -0.361 0.000 0.765 76 A CB 1.541 20.425 19.000 -0.194 0.000 1.268 76 A HN 1.195 nan 8.150 nan 0.000 0.438 77 W N 0.054 121.376 121.300 0.037 0.000 3.025 77 W HA 0.686 5.340 4.660 -0.009 0.000 0.343 77 W C -3.055 173.475 176.519 0.019 0.000 1.246 77 W CA -2.625 54.742 57.345 0.037 0.000 1.178 77 W CB -0.200 29.292 29.460 0.055 0.000 1.463 77 W HN 0.438 nan 8.180 nan 0.000 0.578 78 P HA 0.027 nan 4.420 nan 0.000 0.258 78 P C 0.806 178.256 177.300 0.251 0.000 1.187 78 P CA 0.723 63.946 63.100 0.204 0.000 0.767 78 P CB 0.707 32.487 31.700 0.134 0.000 0.770 79 T N -0.876 113.775 114.554 0.162 0.000 3.037 79 T HA 0.136 4.481 4.350 -0.009 0.000 0.251 79 T C 0.730 175.480 174.700 0.083 0.000 1.079 79 T CA 0.158 62.344 62.100 0.144 0.000 1.067 79 T CB -0.082 68.829 68.868 0.072 0.000 0.948 79 T HN 0.540 nan 8.240 nan 0.000 0.496 80 S N -1.004 114.732 115.700 0.061 0.000 2.570 80 S HA 0.803 5.268 4.470 -0.009 0.000 0.270 80 S C -0.053 174.564 174.600 0.027 0.000 1.149 80 S CA -0.317 57.904 58.200 0.034 0.000 0.837 80 S CB 1.709 64.922 63.200 0.022 0.000 1.124 80 S HN 1.342 nan 8.310 nan 0.000 0.465 81 G N 0.404 109.213 108.800 0.015 0.000 2.306 81 G HA2 0.082 4.037 3.960 -0.009 0.000 0.262 81 G HA3 0.082 4.037 3.960 -0.009 0.000 0.262 81 G C 0.416 175.318 174.900 0.003 0.000 1.263 81 G CA 0.433 45.539 45.100 0.009 0.000 1.088 81 G HN 1.493 nan 8.290 nan 0.000 0.489 82 T N -0.646 113.908 114.554 -0.000 0.000 3.014 82 T HA 0.257 4.602 4.350 -0.009 0.000 0.263 82 T C 1.209 175.904 174.700 -0.008 0.000 1.078 82 T CA 2.255 64.351 62.100 -0.007 0.000 1.135 82 T CB -0.555 68.307 68.868 -0.011 0.000 0.895 82 T HN 1.708 nan 8.240 nan 0.000 0.480 83 V N 0.920 120.833 119.914 -0.000 0.000 2.334 83 V HA 0.660 4.775 4.120 -0.009 0.000 0.281 83 V C -0.504 175.596 176.094 0.010 0.000 1.016 83 V CA -1.193 61.107 62.300 0.000 0.000 0.832 83 V CB 1.022 32.847 31.823 0.004 0.000 0.999 83 V HN 0.150 nan 8.190 nan 0.000 0.439 84 K N 4.801 125.198 120.400 -0.005 0.000 2.324 84 K HA 0.701 5.016 4.320 -0.009 0.000 0.253 84 K C -1.468 175.102 176.600 -0.050 0.000 0.932 84 K CA -0.925 55.362 56.287 0.001 0.000 0.799 84 K CB 2.035 34.534 32.500 -0.002 0.000 1.154 84 K HN 0.650 nan 8.250 nan 0.000 0.425 85 I N 3.567 124.097 120.570 -0.066 0.000 2.389 85 I HA 0.274 4.439 4.170 -0.009 0.000 0.288 85 I C -0.622 175.281 176.117 -0.357 0.000 0.999 85 I CA -0.397 60.722 61.300 -0.302 0.000 1.129 85 I CB 1.570 39.265 38.000 -0.508 0.000 1.288 85 I HN 0.686 nan 8.210 nan 0.000 0.444 86 E N 4.592 124.580 120.200 -0.354 0.000 2.186 86 E HA 0.426 4.770 4.350 -0.009 0.000 0.255 86 E C 0.157 176.520 176.600 -0.395 0.000 0.881 86 E CA -0.484 55.759 56.400 -0.262 0.000 0.752 86 E CB 2.176 31.756 29.700 -0.200 0.000 1.176 86 E HN 0.775 nan 8.360 nan 0.000 0.421 87 G N 2.343 110.981 108.800 -0.269 0.000 2.380 87 G HA2 0.129 4.084 3.960 -0.009 0.000 0.262 87 G HA3 0.129 4.084 3.960 -0.009 0.000 0.262 87 G C -0.566 174.296 174.900 -0.062 0.000 1.243 87 G CA -0.208 44.810 45.100 -0.137 0.000 0.865 87 G HN 0.409 nan 8.290 nan 0.000 0.513 88 Y N 1.437 121.776 120.300 0.066 0.000 2.569 88 Y HA 0.163 4.708 4.550 -0.008 0.000 0.332 88 Y C 1.407 177.349 175.900 0.069 0.000 1.120 88 Y CA 0.259 58.397 58.100 0.063 0.000 1.416 88 Y CB 0.985 39.483 38.460 0.063 0.000 1.210 88 Y HN 0.436 nan 8.280 nan 0.000 0.528 89 S N 5.288 121.091 115.700 0.171 0.000 2.466 89 S HA 0.211 4.676 4.470 -0.009 0.000 0.286 89 S C -0.269 174.391 174.600 0.100 0.000 1.221 89 S CA -0.295 57.968 58.200 0.105 0.000 1.091 89 S CB -0.368 62.873 63.200 0.070 0.000 0.956 89 S HN 0.641 nan 8.310 nan 0.000 0.501 90 K N 2.573 123.018 120.400 0.076 0.000 2.533 90 K HA 0.425 4.740 4.320 -0.009 0.000 0.272 90 K C -1.341 175.273 176.600 0.024 0.000 0.985 90 K CA -0.825 55.498 56.287 0.059 0.000 0.876 90 K CB 2.226 34.777 32.500 0.085 0.000 1.452 90 K HN 0.432 nan 8.250 nan 0.000 0.439 91 T N 1.254 115.818 114.554 0.016 0.000 2.892 91 T HA 0.318 4.663 4.350 -0.009 0.000 0.311 91 T C -0.830 173.868 174.700 -0.004 0.000 1.033 91 T CA -0.595 61.501 62.100 -0.007 0.000 0.991 91 T CB 0.923 69.783 68.868 -0.013 0.000 0.981 91 T HN 0.154 nan 8.240 nan 0.000 0.457 92 V N 6.378 126.285 119.914 -0.011 0.000 2.357 92 V HA 0.446 4.561 4.120 -0.009 0.000 0.284 92 V C -2.141 173.931 176.094 -0.038 0.000 1.018 92 V CA -2.244 60.050 62.300 -0.011 0.000 0.841 92 V CB 1.290 33.117 31.823 0.007 0.000 0.991 92 V HN 0.631 nan 8.190 nan 0.000 0.437 93 P HA 0.345 nan 4.420 nan 0.000 0.279 93 P C -0.853 176.419 177.300 -0.047 0.000 1.239 93 P CA -0.361 62.714 63.100 -0.043 0.000 0.789 93 P CB 1.180 32.865 31.700 -0.024 0.000 0.933 94 L N 3.298 124.488 121.223 -0.056 0.000 2.268 94 L HA 0.332 4.667 4.340 -0.009 0.000 0.289 94 L C 0.924 177.797 176.870 0.004 0.000 1.064 94 L CA -0.133 54.687 54.840 -0.033 0.000 0.824 94 L CB 0.405 42.447 42.059 -0.028 0.000 1.202 94 L HN 0.427 nan 8.230 nan 0.000 0.433 95 T N 0.266 114.825 114.554 0.008 0.000 2.856 95 T HA 0.650 4.995 4.350 -0.009 0.000 0.283 95 T C -0.552 174.169 174.700 0.034 0.000 1.008 95 T CA -0.829 61.284 62.100 0.022 0.000 0.997 95 T CB 2.478 71.355 68.868 0.014 0.000 0.992 95 T HN 0.177 nan 8.240 nan 0.000 0.454 96 V N 4.769 124.708 119.914 0.042 0.000 2.531 96 V HA 0.504 4.619 4.120 -0.009 0.000 0.301 96 V C 0.096 176.211 176.094 0.036 0.000 1.034 96 V CA -1.035 61.292 62.300 0.044 0.000 0.865 96 V CB 1.180 33.037 31.823 0.056 0.000 0.995 96 V HN 1.162 nan 8.190 nan 0.000 0.424 97 K N 4.892 125.312 120.400 0.032 0.000 3.100 97 K HA -0.235 4.080 4.320 -0.009 0.000 0.261 97 K C 0.919 177.533 176.600 0.023 0.000 0.920 97 K CA 1.416 57.719 56.287 0.027 0.000 0.683 97 K CB -2.109 30.407 32.500 0.025 0.000 1.349 97 K HN 2.001 nan 8.250 nan 0.000 0.473 98 G N -0.726 108.087 108.800 0.023 0.000 2.399 98 G HA2 -0.294 3.661 3.960 -0.009 0.000 0.216 98 G HA3 -0.294 3.661 3.960 -0.009 0.000 0.216 98 G C -0.201 174.711 174.900 0.020 0.000 1.096 98 G CA 0.177 45.289 45.100 0.020 0.000 0.650 98 G HN 0.438 nan 8.290 nan 0.000 0.512 99 E N 2.009 122.224 120.200 0.024 0.000 2.299 99 E HA 0.205 4.549 4.350 -0.009 0.000 0.272 99 E C 0.399 177.017 176.600 0.030 0.000 1.043 99 E CA -0.065 56.351 56.400 0.026 0.000 0.895 99 E CB 1.011 30.729 29.700 0.030 0.000 1.011 99 E HN 0.607 nan 8.360 nan 0.000 0.432 100 Q N 2.831 122.645 119.800 0.024 0.000 2.296 100 Q HA 0.097 4.432 4.340 -0.009 0.000 0.263 100 Q C 0.753 176.773 176.000 0.034 0.000 1.026 100 Q CA -0.201 55.615 55.803 0.021 0.000 0.912 100 Q CB 0.715 29.457 28.738 0.007 0.000 1.198 100 Q HN 0.469 nan 8.270 nan 0.000 0.407 101 V N 0.966 120.912 119.914 0.054 0.000 3.621 101 V HA 0.522 4.637 4.120 -0.009 0.000 0.263 101 V C 0.521 176.678 176.094 0.105 0.000 1.272 101 V CA 0.687 63.048 62.300 0.101 0.000 1.080 101 V CB 0.521 32.434 31.823 0.149 0.000 0.816 101 V HN 0.615 nan 8.190 nan 0.000 0.451 102 G N -0.496 108.302 108.800 -0.003 0.000 2.708 102 G HA2 0.616 4.571 3.960 -0.009 0.000 0.289 102 G HA3 0.616 4.571 3.960 -0.009 0.000 0.289 102 G C -1.979 172.809 174.900 -0.187 0.000 1.416 102 G CA -0.596 44.387 45.100 -0.195 0.000 0.829 102 G HN 0.247 nan 8.290 nan 0.000 0.480 103 Q N -0.567 119.070 119.800 -0.272 0.000 2.268 103 Q HA 0.583 4.918 4.340 -0.009 0.000 0.266 103 Q C -1.309 174.564 176.000 -0.211 0.000 1.006 103 Q CA -0.867 54.826 55.803 -0.183 0.000 0.824 103 Q CB 2.012 30.671 28.738 -0.131 0.000 1.306 103 Q HN 0.920 nan 8.270 nan 0.000 0.424 104 A N 3.707 126.437 122.820 -0.150 0.000 2.253 104 A HA 0.593 4.908 4.320 -0.009 0.000 0.316 104 A C -0.844 176.674 177.584 -0.110 0.000 1.327 104 A CA -0.412 51.544 52.037 -0.134 0.000 0.917 104 A CB 0.787 19.740 19.000 -0.078 0.000 1.162 104 A HN 0.438 nan 8.150 nan 0.000 0.535 105 V N 4.651 124.485 119.914 -0.133 0.000 2.347 105 V HA 0.328 4.443 4.120 -0.009 0.000 0.280 105 V C -0.458 175.548 176.094 -0.145 0.000 1.021 105 V CA -0.191 62.042 62.300 -0.111 0.000 0.847 105 V CB 0.886 32.651 31.823 -0.098 0.000 0.990 105 V HN 0.728 nan 8.190 nan 0.000 0.444 106 I N 4.418 124.918 120.570 -0.118 0.000 2.359 106 I HA 0.564 4.729 4.170 -0.009 0.000 0.294 106 I C 0.402 176.507 176.117 -0.020 0.000 0.987 106 I CA 0.388 61.612 61.300 -0.127 0.000 1.225 106 I CB 1.843 39.768 38.000 -0.126 0.000 1.366 106 I HN 0.570 nan 8.210 nan 0.000 0.466 107 T N 6.387 120.954 114.554 0.020 0.000 2.886 107 T HA 0.294 4.639 4.350 -0.009 0.000 0.292 107 T C -2.055 172.754 174.700 0.183 0.000 1.012 107 T CA -1.279 60.854 62.100 0.055 0.000 0.982 107 T CB 1.968 70.831 68.868 -0.009 0.000 1.018 107 T HN 0.233 nan 8.240 nan 0.000 0.451 108 P HA -0.157 nan 4.420 nan 0.000 0.219 108 P C 0.290 177.787 177.300 0.330 0.000 1.147 108 P CA 1.414 64.607 63.100 0.154 0.000 0.821 108 P CB 0.204 31.934 31.700 0.049 0.000 0.771 109 D N -2.196 118.347 120.400 0.240 0.000 2.323 109 D HA 0.241 4.876 4.640 -0.009 0.000 0.218 109 D C 1.095 177.279 176.300 -0.193 0.000 0.973 109 D CA 0.879 54.973 54.000 0.156 0.000 0.890 109 D CB -0.004 40.803 40.800 0.011 0.000 1.011 109 D HN 0.089 nan 8.370 nan 0.000 0.499 110 G N -0.520 108.097 108.800 -0.306 0.000 2.752 110 G HA2 0.571 4.526 3.960 -0.009 0.000 0.298 110 G HA3 0.571 4.526 3.960 -0.009 0.000 0.298 110 G C -1.537 173.060 174.900 -0.505 0.000 1.434 110 G CA -0.442 44.168 45.100 -0.815 0.000 1.004 110 G HN 0.198 nan 8.290 nan 0.000 0.560 111 A N 1.327 123.764 122.820 -0.639 0.000 2.301 111 A HA 0.876 5.191 4.320 -0.009 0.000 0.298 111 A C 0.564 177.965 177.584 -0.304 0.000 1.185 111 A CA 0.099 51.897 52.037 -0.400 0.000 0.830 111 A CB 0.545 19.180 19.000 -0.607 0.000 1.112 111 A HN 1.694 nan 8.150 nan 0.000 0.508 112 T N -0.047 114.365 114.554 -0.236 0.000 2.876 112 T HA 0.719 5.063 4.350 -0.009 0.000 0.289 112 T C -0.579 174.009 174.700 -0.186 0.000 1.014 112 T CA -0.413 61.576 62.100 -0.186 0.000 0.986 112 T CB 0.987 69.760 68.868 -0.159 0.000 1.021 112 T HN 0.398 nan 8.240 nan 0.000 0.458 113 I N 2.641 123.091 120.570 -0.200 0.000 2.410 113 I HA 0.385 4.550 4.170 -0.009 0.000 0.286 113 I C -0.191 175.710 176.117 -0.360 0.000 1.009 113 I CA -0.665 60.451 61.300 -0.307 0.000 1.111 113 I CB 2.071 39.848 38.000 -0.372 0.000 1.262 113 I HN 0.734 nan 8.210 nan 0.000 0.443 114 T N 5.407 119.739 114.554 -0.370 0.000 2.855 114 T HA 0.604 4.949 4.350 -0.009 0.000 0.281 114 T C -0.502 173.957 174.700 -0.401 0.000 1.007 114 T CA -0.441 61.501 62.100 -0.263 0.000 1.009 114 T CB 1.261 70.049 68.868 -0.133 0.000 0.983 114 T HN 0.076 nan 8.240 nan 0.000 0.455 115 F N 1.701 121.604 119.950 -0.077 0.000 2.483 115 F HA 0.536 5.058 4.527 -0.009 0.000 0.329 115 F C 0.857 176.637 175.800 -0.035 0.000 1.064 115 F CA -1.002 56.964 58.000 -0.056 0.000 0.986 115 F CB 1.403 40.366 39.000 -0.061 0.000 1.218 115 F HN 0.375 nan 8.300 nan 0.000 0.484 116 N N 0.262 119.070 118.700 0.180 0.000 2.362 116 N HA 0.152 4.886 4.740 -0.009 0.000 0.299 116 N C 0.026 175.589 175.510 0.088 0.000 1.170 116 N CA -0.505 52.602 53.050 0.095 0.000 0.825 116 N CB 1.367 39.886 38.487 0.053 0.000 1.299 116 N HN 0.637 nan 8.380 nan 0.000 0.502 117 D N -0.190 120.242 120.400 0.053 0.000 2.354 117 D HA -0.139 4.496 4.640 -0.009 0.000 0.216 117 D C 0.500 176.823 176.300 0.038 0.000 0.970 117 D CA 1.384 55.407 54.000 0.038 0.000 0.905 117 D CB 0.007 40.821 40.800 0.024 0.000 0.903 117 D HN 0.385 nan 8.370 nan 0.000 0.508 118 K N -0.309 120.120 120.400 0.047 0.000 2.525 118 K HA 0.083 4.398 4.320 -0.009 0.000 0.192 118 K C 1.377 178.010 176.600 0.055 0.000 1.029 118 K CA 0.087 56.401 56.287 0.045 0.000 1.029 118 K CB 0.445 32.971 32.500 0.043 0.000 0.814 118 K HN 0.105 nan 8.250 nan 0.000 0.503 119 V N 0.678 120.632 119.914 0.067 0.000 3.644 119 V HA -0.028 4.086 4.120 -0.009 0.000 0.267 119 V C 1.372 177.481 176.094 0.024 0.000 1.277 119 V CA 0.663 63.001 62.300 0.064 0.000 1.096 119 V CB 0.070 31.957 31.823 0.108 0.000 0.828 119 V HN 0.213 nan 8.190 nan 0.000 0.446 120 E N 0.758 120.968 120.200 0.018 0.000 2.401 120 E HA -0.189 4.156 4.350 -0.009 0.000 0.199 120 E C 1.037 177.639 176.600 0.005 0.000 1.023 120 E CA 0.787 57.188 56.400 0.003 0.000 0.859 120 E CB 0.067 29.771 29.700 0.006 0.000 0.780 120 E HN 0.530 nan 8.360 nan 0.000 0.523 121 K N -0.058 120.350 120.400 0.013 0.000 2.498 121 K HA 0.282 4.597 4.320 -0.009 0.000 0.207 121 K C -0.011 176.598 176.600 0.015 0.000 1.033 121 K CA 0.016 56.311 56.287 0.013 0.000 1.138 121 K CB 0.679 33.188 32.500 0.015 0.000 0.860 121 K HN -0.092 nan 8.250 nan 0.000 0.490 122 L N 0.039 121.271 121.223 0.015 0.000 2.346 122 L HA 0.352 4.687 4.340 -0.009 0.000 0.276 122 L C 0.539 177.415 176.870 0.010 0.000 1.006 122 L CA -0.423 54.428 54.840 0.019 0.000 0.817 122 L CB 2.148 44.227 42.059 0.034 0.000 1.272 122 L HN 0.051 nan 8.230 nan 0.000 0.421 123 S N 0.227 115.934 115.700 0.012 0.000 2.288 123 S HA 0.038 4.503 4.470 -0.009 0.000 0.191 123 S C -0.084 174.523 174.600 0.010 0.000 1.028 123 S CA 0.179 58.383 58.200 0.008 0.000 1.030 123 S CB 0.130 63.335 63.200 0.009 0.000 0.932 123 S HN 0.636 nan 8.310 nan 0.000 0.463 124 D N 2.538 122.947 120.400 0.016 0.000 2.338 124 D HA 0.294 4.928 4.640 -0.009 0.000 0.255 124 D C -0.935 175.383 176.300 0.030 0.000 1.237 124 D CA 0.211 54.222 54.000 0.019 0.000 0.883 124 D CB 0.868 41.678 40.800 0.016 0.000 1.087 124 D HN -0.028 nan 8.370 nan 0.000 0.485 125 V N 2.140 122.077 119.914 0.037 0.000 2.384 125 V HA 0.360 4.475 4.120 -0.009 0.000 0.287 125 V C 0.122 176.249 176.094 0.054 0.000 1.020 125 V CA -0.488 61.853 62.300 0.068 0.000 0.850 125 V CB 1.577 33.453 31.823 0.089 0.000 0.987 125 V HN 0.412 nan 8.190 nan 0.000 0.436 126 S N 3.101 118.805 115.700 0.008 0.000 2.776 126 S HA 0.799 5.264 4.470 -0.009 0.000 0.284 126 S C 0.163 174.638 174.600 -0.207 0.000 1.160 126 S CA -0.485 57.655 58.200 -0.100 0.000 1.051 126 S CB 1.713 64.886 63.200 -0.044 0.000 1.037 126 S HN 1.100 nan 8.310 nan 0.000 0.485 127 G N 1.648 110.034 108.800 -0.689 0.000 2.733 127 G HA2 0.893 4.848 3.960 -0.009 0.000 0.288 127 G HA3 0.893 4.848 3.960 -0.009 0.000 0.288 127 G C -1.321 173.159 174.900 -0.700 0.000 1.373 127 G CA -0.887 43.773 45.100 -0.734 0.000 0.895 127 G HN 0.614 nan 8.290 nan 0.000 0.479 128 F N -2.143 117.627 119.950 -0.300 0.000 2.685 128 F HA 0.883 5.405 4.527 -0.009 0.000 0.315 128 F C -0.480 175.415 175.800 0.157 0.000 1.126 128 F CA -1.558 56.414 58.000 -0.048 0.000 0.950 128 F CB 1.990 40.962 39.000 -0.047 0.000 1.360 128 F HN 0.900 nan 8.300 nan 0.000 0.469 129 A N 1.391 124.402 122.820 0.318 0.000 2.530 129 A HA 0.538 4.852 4.320 -0.009 0.000 0.279 129 A C -1.472 176.317 177.584 0.341 0.000 1.109 129 A CA -0.541 51.663 52.037 0.279 0.000 0.763 129 A CB 0.703 19.919 19.000 0.361 0.000 1.257 129 A HN 0.779 nan 8.150 nan 0.000 0.424 130 E N 2.477 122.861 120.200 0.307 0.000 2.028 130 E HA 0.446 4.790 4.350 -0.009 0.000 0.266 130 E C -1.021 175.679 176.600 0.167 0.000 0.962 130 E CA -0.223 56.275 56.400 0.162 0.000 0.784 130 E CB 0.691 30.505 29.700 0.190 0.000 1.114 130 E HN 0.610 nan 8.360 nan 0.000 0.414 131 F N -0.429 119.598 119.950 0.129 0.000 2.507 131 F HA 0.551 5.073 4.527 -0.009 0.000 0.327 131 F C 0.262 176.123 175.800 0.103 0.000 1.068 131 F CA -1.256 56.814 58.000 0.117 0.000 0.965 131 F CB 0.903 39.986 39.000 0.138 0.000 1.192 131 F HN -0.019 nan 8.300 nan 0.000 0.476 132 E N 1.080 121.463 120.200 0.305 0.000 2.319 132 E HA 0.589 4.934 4.350 -0.009 0.000 0.268 132 E C -1.236 175.581 176.600 0.361 0.000 1.050 132 E CA -0.839 55.696 56.400 0.225 0.000 0.878 132 E CB 2.406 32.192 29.700 0.144 0.000 1.066 132 E HN 0.526 nan 8.360 nan 0.000 0.406 133 V N 2.072 122.118 119.914 0.221 0.000 2.808 133 V HA 0.112 4.227 4.120 -0.009 0.000 0.308 133 V C -0.775 175.337 176.094 0.030 0.000 1.099 133 V CA -0.676 61.636 62.300 0.020 0.000 0.920 133 V CB 2.144 33.848 31.823 -0.198 0.000 1.014 133 V HN 0.597 nan 8.190 nan 0.000 0.425 134 Q N 2.548 122.236 119.800 -0.187 0.000 2.390 134 Q HA 0.561 4.896 4.340 -0.009 0.000 0.249 134 Q C 0.159 176.061 176.000 -0.164 0.000 0.996 134 Q CA -0.361 55.359 55.803 -0.139 0.000 0.899 134 Q CB 1.348 29.890 28.738 -0.326 0.000 1.216 134 Q HN 0.959 nan 8.270 nan 0.000 0.465 135 G N 3.058 111.802 108.800 -0.094 0.000 2.415 135 G HA2 0.439 4.394 3.960 -0.009 0.000 0.269 135 G HA3 0.439 4.394 3.960 -0.009 0.000 0.269 135 G C -0.836 174.029 174.900 -0.059 0.000 1.209 135 G CA -0.384 44.662 45.100 -0.090 0.000 0.835 135 G HN 0.538 nan 8.290 nan 0.000 0.534 136 R N 0.491 120.957 120.500 -0.057 0.000 2.574 136 R HA 0.343 4.677 4.340 -0.009 0.000 0.288 136 R C -0.998 175.286 176.300 -0.028 0.000 1.004 136 R CA -0.687 55.390 56.100 -0.039 0.000 0.895 136 R CB 1.355 31.628 30.300 -0.046 0.000 1.191 136 R HN 0.613 nan 8.270 nan 0.000 0.444 137 N N 5.351 124.037 118.700 -0.023 0.000 2.623 137 N HA 0.176 4.911 4.740 -0.009 0.000 0.256 137 N C -0.151 175.343 175.510 -0.027 0.000 1.045 137 N CA -0.170 52.866 53.050 -0.024 0.000 0.863 137 N CB 0.904 39.373 38.487 -0.029 0.000 1.182 137 N HN 0.562 nan 8.380 nan 0.000 0.523 138 L N 1.588 122.797 121.223 -0.024 0.000 2.610 138 L HA 0.040 4.375 4.340 -0.009 0.000 0.232 138 L C 0.643 177.497 176.870 -0.027 0.000 1.149 138 L CA 0.568 55.393 54.840 -0.025 0.000 0.872 138 L CB -0.270 41.775 42.059 -0.022 0.000 0.992 138 L HN 0.466 nan 8.230 nan 0.000 0.447 139 T N 1.327 115.863 114.554 -0.031 0.000 3.058 139 T HA 0.040 4.385 4.350 -0.009 0.000 0.249 139 T C 0.952 175.631 174.700 -0.036 0.000 0.949 139 T CA 0.326 62.406 62.100 -0.034 0.000 1.204 139 T CB 0.007 68.851 68.868 -0.041 0.000 0.963 139 T HN 0.477 nan 8.240 nan 0.000 0.634 140 Q N 2.250 122.032 119.800 -0.029 0.000 2.823 140 Q HA 0.471 4.806 4.340 -0.009 0.000 0.370 140 Q C 0.437 176.422 176.000 -0.025 0.000 1.110 140 Q CA -0.532 55.254 55.803 -0.027 0.000 0.990 140 Q CB -0.137 nan 28.738 nan 0.000 1.383 140 Q HN 0.666 nan 8.270 nan 0.000 0.430 141 T N -0.030 114.508 114.554 -0.027 0.000 2.739 141 T HA 0.617 4.962 4.350 -0.009 0.000 0.303 141 T C -0.601 174.084 174.700 -0.026 0.000 1.389 141 T CA -0.144 61.942 62.100 -0.023 0.000 1.001 141 T CB 1.256 70.112 68.868 -0.020 0.000 1.436 141 T HN 0.629 nan 8.240 nan 0.000 0.500 142 N N -0.492 118.196 118.700 -0.021 0.000 6.891 142 N HA -0.174 4.560 4.740 -0.009 0.000 0.420 142 N C 1.014 176.512 175.510 -0.020 0.000 0.939 142 N CA 1.241 54.279 53.050 -0.020 0.000 1.300 142 N CB -1.051 37.421 38.487 -0.025 0.000 0.824 142 N HN 0.722 nan 8.380 nan 0.000 0.284 143 T N -0.072 114.471 114.554 -0.018 0.000 2.612 143 T HA 0.072 4.416 4.350 -0.009 0.000 0.259 143 T C 0.823 175.511 174.700 -0.021 0.000 1.065 143 T CA 1.789 63.882 62.100 -0.012 0.000 1.167 143 T CB -0.304 68.560 68.868 -0.007 0.000 0.863 143 T HN 0.605 nan 8.240 nan 0.000 0.407 144 S N -0.164 115.510 115.700 -0.043 0.000 2.550 144 S HA 0.508 4.973 4.470 -0.009 0.000 0.270 144 S C -2.465 172.050 174.600 -0.142 0.000 1.145 144 S CA -0.856 57.285 58.200 -0.097 0.000 0.852 144 S CB 2.074 65.240 63.200 -0.058 0.000 1.119 144 S HN 0.313 nan 8.310 nan 0.000 0.465 145 D N 0.710 120.961 120.400 -0.249 0.000 2.819 145 D HA 0.540 5.175 4.640 -0.009 0.000 0.232 145 D C -1.933 174.210 176.300 -0.261 0.000 1.160 145 D CA -0.247 53.635 54.000 -0.197 0.000 0.858 145 D CB 1.514 42.235 40.800 -0.131 0.000 1.610 145 D HN 0.390 nan 8.370 nan 0.000 0.481 146 D N 2.884 123.200 120.400 -0.141 0.000 2.386 146 D HA 0.220 4.855 4.640 -0.009 0.000 0.247 146 D C -0.971 175.305 176.300 -0.040 0.000 1.336 146 D CA -0.402 53.548 54.000 -0.084 0.000 0.976 146 D CB 1.616 42.398 40.800 -0.031 0.000 1.257 146 D HN 0.182 nan 8.370 nan 0.000 0.570 147 K N 1.520 121.901 120.400 -0.031 0.000 2.324 147 K HA 0.494 4.809 4.320 -0.009 0.000 0.253 147 K C -0.253 176.345 176.600 -0.004 0.000 0.932 147 K CA -0.799 55.478 56.287 -0.016 0.000 0.799 147 K CB 2.108 34.596 32.500 -0.019 0.000 1.154 147 K HN 0.188 nan 8.250 nan 0.000 0.425 148 V N 0.399 120.315 119.914 0.004 0.000 2.686 148 V HA 0.814 4.928 4.120 -0.009 0.000 0.295 148 V C -0.330 175.774 176.094 0.017 0.000 1.057 148 V CA -0.750 61.557 62.300 0.011 0.000 1.012 148 V CB 1.205 33.037 31.823 0.015 0.000 1.006 148 V HN 0.796 nan 8.190 nan 0.000 0.477 149 A N 2.762 125.594 122.820 0.021 0.000 2.332 149 A HA 0.709 5.023 4.320 -0.009 0.000 0.300 149 A C 0.073 177.689 177.584 0.053 0.000 1.153 149 A CA -0.484 51.574 52.037 0.035 0.000 0.764 149 A CB 0.964 19.977 19.000 0.021 0.000 1.174 149 A HN 0.920 nan 8.150 nan 0.000 0.467 150 T N 3.727 118.324 114.554 0.071 0.000 2.728 150 T HA 0.441 4.785 4.350 -0.009 0.000 0.296 150 T C 0.148 174.929 174.700 0.135 0.000 0.940 150 T CA 0.257 62.407 62.100 0.084 0.000 1.013 150 T CB -0.059 68.849 68.868 0.067 0.000 0.912 150 T HN 0.452 nan 8.240 nan 0.000 0.484 151 I N 4.016 124.678 120.570 0.154 0.000 2.365 151 I HA 0.327 4.492 4.170 -0.009 0.000 0.291 151 I C 0.854 177.080 176.117 0.182 0.000 1.004 151 I CA -0.570 60.875 61.300 0.242 0.000 1.311 151 I CB 1.079 39.248 38.000 0.282 0.000 1.401 151 I HN 0.609 nan 8.210 nan 0.000 0.491 152 T N 1.389 116.046 114.554 0.172 0.000 2.824 152 T HA 0.508 4.853 4.350 -0.009 0.000 0.282 152 T C -0.360 174.402 174.700 0.103 0.000 0.993 152 T CA -0.805 61.361 62.100 0.110 0.000 0.967 152 T CB 1.700 70.609 68.868 0.068 0.000 0.960 152 T HN 0.466 nan 8.240 nan 0.000 0.441 153 S N 2.221 117.982 115.700 0.101 0.000 2.496 153 S HA 0.626 5.090 4.470 -0.009 0.000 0.221 153 S C 0.790 175.437 174.600 0.079 0.000 1.260 153 S CA 0.493 58.751 58.200 0.096 0.000 1.181 153 S CB -0.427 62.863 63.200 0.150 0.000 1.136 153 S HN 1.897 nan 8.310 nan 0.000 0.467 154 G N 5.016 113.846 108.800 0.052 0.000 2.523 154 G HA2 -0.324 3.631 3.960 -0.009 0.000 0.271 154 G HA3 -0.324 3.631 3.960 -0.009 0.000 0.271 154 G C 0.620 175.546 174.900 0.043 0.000 1.146 154 G CA 0.537 45.664 45.100 0.045 0.000 0.961 154 G HN 0.647 nan 8.290 nan 0.000 0.549 155 N N 0.706 119.433 118.700 0.046 0.000 2.415 155 N HA 0.087 4.822 4.740 -0.009 0.000 0.176 155 N C 0.581 176.118 175.510 0.045 0.000 1.042 155 N CA 0.300 53.374 53.050 0.040 0.000 0.902 155 N CB 0.062 38.571 38.487 0.036 0.000 0.986 155 N HN 0.190 nan 8.380 nan 0.000 0.447 156 K N 1.214 121.648 120.400 0.057 0.000 2.144 156 K HA 0.354 4.669 4.320 -0.009 0.000 0.270 156 K C -0.538 176.101 176.600 0.065 0.000 1.005 156 K CA 0.067 56.390 56.287 0.059 0.000 0.932 156 K CB 1.819 34.360 32.500 0.068 0.000 1.021 156 K HN -0.106 nan 8.250 nan 0.000 0.462 157 S N -0.072 115.664 115.700 0.059 0.000 2.564 157 S HA 0.460 4.925 4.470 -0.009 0.000 0.274 157 S C -0.725 173.910 174.600 0.058 0.000 1.124 157 S CA -0.687 57.551 58.200 0.065 0.000 0.869 157 S CB 2.289 65.522 63.200 0.056 0.000 1.105 157 S HN 0.613 nan 8.310 nan 0.000 0.472 158 T N 1.650 116.243 114.554 0.065 0.000 2.903 158 T HA 0.552 4.896 4.350 -0.009 0.000 0.299 158 T C -1.834 172.895 174.700 0.047 0.000 1.093 158 T CA -0.815 61.314 62.100 0.050 0.000 1.002 158 T CB 0.743 69.638 68.868 0.045 0.000 1.127 158 T HN 0.526 nan 8.240 nan 0.000 0.488 159 N N 2.007 120.726 118.700 0.032 0.000 2.372 159 N HA 0.572 5.306 4.740 -0.009 0.000 0.291 159 N C -1.192 174.329 175.510 0.018 0.000 1.024 159 N CA -0.396 52.671 53.050 0.028 0.000 0.873 159 N CB 2.011 40.512 38.487 0.023 0.000 1.206 159 N HN 0.385 nan 8.380 nan 0.000 0.486 160 V N 1.421 121.344 119.914 0.015 0.000 2.407 160 V HA 0.367 4.482 4.120 -0.009 0.000 0.291 160 V C 0.013 176.111 176.094 0.006 0.000 1.018 160 V CA -0.683 61.619 62.300 0.003 0.000 0.842 160 V CB 1.544 33.360 31.823 -0.012 0.000 0.996 160 V HN 0.578 nan 8.190 nan 0.000 0.426 161 T N 4.508 119.068 114.554 0.010 0.000 2.771 161 T HA 0.491 4.835 4.350 -0.009 0.000 0.291 161 T C -0.102 174.613 174.700 0.025 0.000 0.954 161 T CA -0.316 61.795 62.100 0.018 0.000 1.045 161 T CB 1.305 70.189 68.868 0.027 0.000 0.917 161 T HN 0.386 nan 8.240 nan 0.000 0.484 162 V N 4.673 124.600 119.914 0.021 0.000 2.334 162 V HA 0.215 4.330 4.120 -0.009 0.000 0.281 162 V C 0.286 176.406 176.094 0.044 0.000 1.016 162 V CA -0.964 61.353 62.300 0.028 0.000 0.832 162 V CB 0.598 32.423 31.823 0.002 0.000 0.999 162 V HN 0.843 nan 8.190 nan 0.000 0.439 163 H N 4.937 124.000 119.070 -0.012 0.000 2.742 163 H HA 0.348 4.899 4.556 -0.008 0.000 0.302 163 H C -0.322 175.000 175.328 -0.011 0.000 1.069 163 H CA -0.373 55.669 56.048 -0.010 0.000 1.446 163 H CB 1.153 30.909 29.762 -0.010 0.000 1.462 163 H HN 0.594 nan 8.280 nan 0.000 0.499 164 K N 3.764 124.015 120.400 -0.249 0.000 2.316 164 K HA 0.200 4.515 4.320 -0.009 0.000 0.267 164 K C -0.658 175.826 176.600 -0.193 0.000 1.025 164 K CA -0.642 55.569 56.287 -0.125 0.000 0.896 164 K CB 0.566 33.007 32.500 -0.099 0.000 1.124 164 K HN 0.625 nan 8.250 nan 0.000 0.451 165 S N 2.094 117.814 115.700 0.033 0.000 2.707 165 S HA 0.344 4.809 4.470 -0.009 0.000 0.276 165 S C -0.056 174.563 174.600 0.031 0.000 1.179 165 S CA -0.837 57.424 58.200 0.101 0.000 0.992 165 S CB 0.957 64.295 63.200 0.231 0.000 1.030 165 S HN 0.633 nan 8.310 nan 0.000 0.554 166 E N 0.387 120.609 120.200 0.037 0.000 2.413 166 E HA 0.459 4.803 4.350 -0.009 0.000 0.263 166 E C 0.185 176.793 176.600 0.013 0.000 1.015 166 E CA 0.134 56.543 56.400 0.015 0.000 0.916 166 E CB 0.506 30.216 29.700 0.017 0.000 0.947 166 E HN 0.841 nan 8.360 nan 0.000 0.440 167 A N 3.155 125.975 122.820 0.001 0.000 2.346 167 A HA 0.553 4.868 4.320 -0.009 0.000 0.252 167 A C 0.713 178.294 177.584 -0.004 0.000 1.089 167 A CA 0.088 52.122 52.037 -0.005 0.000 0.797 167 A CB 0.374 19.366 19.000 -0.013 0.000 1.047 167 A HN 0.714 nan 8.150 nan 0.000 0.494 168 G N -1.043 107.751 108.800 -0.011 0.000 2.508 168 G HA2 0.434 4.388 3.960 -0.009 0.000 0.278 168 G HA3 0.434 4.388 3.960 -0.009 0.000 0.278 168 G C 0.323 175.218 174.900 -0.009 0.000 1.389 168 G CA 0.485 45.579 45.100 -0.010 0.000 1.050 168 G HN 0.725 nan 8.290 nan 0.000 0.522 169 T N 0.138 114.688 114.554 -0.005 0.000 3.214 169 T HA 0.431 4.776 4.350 -0.009 0.000 0.264 169 T C 1.065 175.765 174.700 -0.000 0.000 1.012 169 T CA 0.564 62.664 62.100 0.001 0.000 0.901 169 T CB -0.186 68.688 68.868 0.010 0.000 1.070 169 T HN 0.697 nan 8.240 nan 0.000 0.561 170 S N 1.627 117.317 115.700 -0.017 0.000 3.949 170 S HA -0.270 4.195 4.470 -0.009 0.000 0.626 170 S C 0.543 175.139 174.600 -0.006 0.000 2.168 170 S CA 0.835 59.019 58.200 -0.027 0.000 4.124 170 S CB -1.596 61.593 63.200 -0.018 0.000 0.220 170 S HN 1.165 nan 8.310 nan 0.000 0.750 171 S N -0.292 115.417 115.700 0.014 0.000 3.866 171 S HA -0.072 4.392 4.470 -0.009 0.000 0.427 171 S C -0.745 173.898 174.600 0.071 0.000 0.891 171 S CA 0.397 58.629 58.200 0.054 0.000 1.275 171 S CB -1.499 61.740 63.200 0.065 0.000 0.872 171 S HN 1.480 nan 8.310 nan 0.000 0.562 172 V N 4.616 124.565 119.914 0.059 0.000 2.577 172 V HA 0.507 4.622 4.120 -0.009 0.000 0.303 172 V C 0.736 176.909 176.094 0.132 0.000 1.042 172 V CA -0.545 61.814 62.300 0.098 0.000 0.872 172 V CB 1.727 33.547 31.823 -0.006 0.000 0.998 172 V HN 0.578 nan 8.190 nan 0.000 0.423 173 F N 4.507 124.470 119.950 0.021 0.000 2.037 173 F HA 0.132 4.654 4.527 -0.007 0.000 0.291 173 F C 0.476 176.223 175.800 -0.089 0.000 1.137 173 F CA 1.265 59.210 58.000 -0.092 0.000 1.178 173 F CB 0.219 39.039 39.000 -0.300 0.000 0.995 173 F HN 0.463 nan 8.300 nan 0.000 0.472 174 Y N 1.179 121.442 120.300 -0.062 0.000 2.361 174 Y HA 0.420 4.965 4.550 -0.009 0.000 0.337 174 Y C -1.416 174.386 175.900 -0.164 0.000 0.965 174 Y CA -1.663 56.312 58.100 -0.208 0.000 1.091 174 Y CB 0.781 39.037 38.460 -0.340 0.000 1.182 174 Y HN 0.192 nan 8.280 nan 0.000 0.450 175 Y N 3.814 123.645 120.300 -0.782 0.000 2.571 175 Y HA 0.621 5.165 4.550 -0.010 0.000 0.341 175 Y C -1.898 173.663 175.900 -0.564 0.000 1.076 175 Y CA -1.687 56.086 58.100 -0.545 0.000 1.029 175 Y CB 1.511 39.878 38.460 -0.154 0.000 1.308 175 Y HN 0.593 nan 8.280 nan 0.000 0.461 176 K N 2.294 122.475 120.400 -0.365 0.000 2.244 176 K HA 0.735 5.049 4.320 -0.009 0.000 0.260 176 K C -1.413 175.073 176.600 -0.190 0.000 0.951 176 K CA -0.479 55.641 56.287 -0.279 0.000 0.826 176 K CB 1.497 33.986 32.500 -0.019 0.000 1.108 176 K HN 1.007 nan 8.250 nan 0.000 0.433 177 T N -0.145 114.273 114.554 -0.226 0.000 2.909 177 T HA 0.707 5.052 4.350 -0.009 0.000 0.299 177 T C -0.221 174.504 174.700 0.041 0.000 1.073 177 T CA -0.989 60.902 62.100 -0.349 0.000 0.999 177 T CB 1.854 70.606 68.868 -0.192 0.000 1.098 177 T HN 0.594 nan 8.240 nan 0.000 0.477 178 G N 1.075 109.862 108.800 -0.022 0.000 2.619 178 G HA2 0.741 4.696 3.960 -0.009 0.000 0.296 178 G HA3 0.741 4.696 3.960 -0.009 0.000 0.296 178 G C -2.000 172.826 174.900 -0.124 0.000 1.334 178 G CA -0.876 44.104 45.100 -0.201 0.000 0.934 178 G HN 1.024 nan 8.290 nan 0.000 0.476 179 D N -0.342 119.955 120.400 -0.170 0.000 2.736 179 D HA 0.296 4.931 4.640 -0.009 0.000 0.223 179 D C -0.905 175.343 176.300 -0.086 0.000 1.231 179 D CA -0.637 53.331 54.000 -0.054 0.000 0.818 179 D CB 1.795 42.621 40.800 0.044 0.000 1.587 179 D HN 0.482 nan 8.370 nan 0.000 0.463 180 M N 2.373 121.968 119.600 -0.008 0.000 2.084 180 M HA 0.331 4.805 4.480 -0.009 0.000 0.351 180 M C -0.871 175.532 176.300 0.172 0.000 1.240 180 M CA -0.616 54.702 55.300 0.030 0.000 1.083 180 M CB 0.619 33.227 32.600 0.012 0.000 1.593 180 M HN 0.349 nan 8.290 nan 0.000 0.463 181 L N 7.515 128.799 121.223 0.101 0.000 2.417 181 L HA 0.225 4.560 4.340 -0.009 0.000 0.268 181 L C -1.658 175.275 176.870 0.105 0.000 1.158 181 L CA -1.648 53.241 54.840 0.082 0.000 0.819 181 L CB 0.542 42.621 42.059 0.032 0.000 1.112 181 L HN 0.556 nan 8.230 nan 0.000 0.458 182 P HA -0.157 nan 4.420 nan 0.000 0.220 182 P C 0.920 178.224 177.300 0.007 0.000 1.148 182 P CA 0.914 63.949 63.100 -0.109 0.000 0.803 182 P CB 0.129 31.659 31.700 -0.284 0.000 0.782 183 E N -0.455 119.750 120.200 0.009 0.000 2.435 183 E HA -0.048 4.297 4.350 -0.009 0.000 0.195 183 E C -0.059 176.567 176.600 0.043 0.000 1.029 183 E CA 0.762 57.175 56.400 0.022 0.000 0.865 183 E CB -0.400 29.304 29.700 0.008 0.000 0.833 183 E HN 0.178 nan 8.360 nan 0.000 0.510 184 D N 0.608 121.044 120.400 0.061 0.000 2.323 184 D HA 0.071 4.706 4.640 -0.009 0.000 0.242 184 D C -0.207 176.151 176.300 0.098 0.000 1.347 184 D CA -0.236 53.815 54.000 0.085 0.000 0.988 184 D CB 1.059 41.900 40.800 0.068 0.000 1.314 184 D HN -0.060 nan 8.370 nan 0.000 0.564 185 T N -0.931 113.680 114.554 0.095 0.000 3.145 185 T HA 0.076 4.421 4.350 -0.009 0.000 0.255 185 T C 1.277 175.977 174.700 -0.000 0.000 1.039 185 T CA 0.469 62.611 62.100 0.070 0.000 0.928 185 T CB 0.026 68.959 68.868 0.110 0.000 1.029 185 T HN 0.275 nan 8.240 nan 0.000 0.554 186 T N -1.665 112.886 114.554 -0.004 0.000 3.040 186 T HA 0.263 4.608 4.350 -0.009 0.000 0.250 186 T C 0.077 174.531 174.700 -0.409 0.000 1.058 186 T CA -0.100 61.906 62.100 -0.158 0.000 0.988 186 T CB -0.246 68.535 68.868 -0.144 0.000 0.993 186 T HN 0.547 nan 8.240 nan 0.000 0.519 187 H N -0.339 118.670 119.070 -0.102 0.000 2.690 187 H HA 0.715 5.266 4.556 -0.008 0.000 0.368 187 H C -1.261 173.936 175.328 -0.218 0.000 1.150 187 H CA -0.813 55.155 56.048 -0.134 0.000 1.174 187 H CB 2.114 31.827 29.762 -0.081 0.000 1.684 187 H HN -0.020 nan 8.280 nan 0.000 0.538 188 V N 2.840 122.651 119.914 -0.172 0.000 2.409 188 V HA 0.367 4.482 4.120 -0.009 0.000 0.291 188 V C 0.187 175.975 176.094 -0.511 0.000 1.020 188 V CA -0.830 61.235 62.300 -0.392 0.000 0.848 188 V CB 1.220 32.726 31.823 -0.529 0.000 0.990 188 V HN 0.648 nan 8.190 nan 0.000 0.430 189 R N 3.185 123.349 120.500 -0.560 0.000 2.539 189 R HA 0.420 4.755 4.340 -0.009 0.000 0.275 189 R C -1.339 174.349 176.300 -1.020 0.000 1.077 189 R CA 0.185 55.909 56.100 -0.627 0.000 1.097 189 R CB 0.826 30.898 30.300 -0.380 0.000 1.018 189 R HN 0.669 nan 8.270 nan 0.000 0.483 190 W N 2.225 123.072 121.300 -0.755 0.000 3.129 190 W HA 0.383 5.038 4.660 -0.009 0.000 0.333 190 W C -1.236 174.686 176.519 -0.996 0.000 1.141 190 W CA -0.479 56.412 57.345 -0.756 0.000 1.224 190 W CB 1.225 30.133 29.460 -0.920 0.000 1.393 190 W HN 0.335 nan 8.180 nan 0.000 0.499 191 F N 3.256 123.156 119.950 -0.084 0.000 2.507 191 F HA 0.471 4.993 4.527 -0.008 0.000 0.328 191 F C 0.003 175.705 175.800 -0.163 0.000 1.136 191 F CA -0.845 57.065 58.000 -0.151 0.000 0.930 191 F CB 1.222 40.101 39.000 -0.201 0.000 1.166 191 F HN -0.020 nan 8.300 nan 0.000 0.436 192 L N 4.303 125.572 121.223 0.076 0.000 2.475 192 L HA 0.341 4.675 4.340 -0.009 0.000 0.253 192 L C -0.526 176.370 176.870 0.043 0.000 1.137 192 L CA -0.521 54.373 54.840 0.089 0.000 1.058 192 L CB -0.439 41.751 42.059 0.218 0.000 1.382 192 L HN 0.476 nan 8.230 nan 0.000 0.416 193 N N 3.308 121.884 118.700 -0.207 0.000 2.399 193 N HA 0.331 5.066 4.740 -0.009 0.000 0.259 193 N C -0.433 175.033 175.510 -0.073 0.000 1.160 193 N CA 0.265 53.191 53.050 -0.208 0.000 0.946 193 N CB 0.644 38.839 38.487 -0.487 0.000 1.156 193 N HN 0.367 nan 8.380 nan 0.000 0.489 194 I N 1.320 121.923 120.570 0.056 0.000 2.412 194 I HA 0.213 4.378 4.170 -0.009 0.000 0.296 194 I C 0.608 176.601 176.117 -0.206 0.000 0.987 194 I CA -0.879 60.446 61.300 0.042 0.000 1.180 194 I CB 1.063 39.134 38.000 0.117 0.000 1.340 194 I HN 0.374 nan 8.210 nan 0.000 0.455 195 N N 4.257 122.510 118.700 -0.746 0.000 2.696 195 N HA -0.210 4.525 4.740 -0.009 0.000 0.256 195 N C 0.652 175.913 175.510 -0.414 0.000 1.031 195 N CA 0.417 52.865 53.050 -1.004 0.000 0.730 195 N CB -0.636 37.482 38.487 -0.614 0.000 0.894 195 N HN 0.706 nan 8.380 nan 0.000 0.544 196 N N 0.259 118.784 118.700 -0.293 0.000 2.104 196 N HA -0.153 4.582 4.740 -0.009 0.000 0.190 196 N C 0.524 175.996 175.510 -0.064 0.000 1.024 196 N CA 1.193 54.184 53.050 -0.099 0.000 0.853 196 N CB 0.011 38.502 38.487 0.008 0.000 1.008 196 N HN 0.462 nan 8.380 nan 0.000 0.424 197 E N 1.205 121.370 120.200 -0.058 0.000 2.359 197 E HA 0.015 4.360 4.350 -0.009 0.000 0.187 197 E C -0.382 176.240 176.600 0.037 0.000 1.081 197 E CA -0.103 56.303 56.400 0.011 0.000 0.929 197 E CB -0.607 29.125 29.700 0.054 0.000 1.086 197 E HN 0.307 nan 8.360 nan 0.000 0.462 198 K N -0.283 120.115 120.400 -0.003 0.000 3.602 198 K HA -0.235 4.080 4.320 -0.009 0.000 0.274 198 K C -0.342 176.351 176.600 0.155 0.000 0.864 198 K CA 0.716 57.038 56.287 0.058 0.000 0.682 198 K CB -2.600 29.957 32.500 0.095 0.000 1.576 198 K HN 0.199 nan 8.250 nan 0.000 0.447 199 S N -0.041 115.730 115.700 0.118 0.000 2.687 199 S HA 0.316 4.781 4.470 -0.009 0.000 0.283 199 S C -0.237 174.380 174.600 0.028 0.000 1.170 199 S CA -1.087 57.220 58.200 0.178 0.000 1.008 199 S CB 0.968 64.321 63.200 0.256 0.000 1.026 199 S HN 0.348 nan 8.310 nan 0.000 0.541 200 Y N 2.033 122.231 120.300 -0.171 0.000 2.537 200 Y HA 0.404 4.948 4.550 -0.009 0.000 0.339 200 Y C -0.554 175.330 175.900 -0.026 0.000 1.066 200 Y CA -0.516 57.361 58.100 -0.372 0.000 1.357 200 Y CB -0.064 38.223 38.460 -0.287 0.000 1.175 200 Y HN 0.515 nan 8.280 nan 0.000 0.525 201 V N 6.164 125.778 119.914 -0.500 0.000 2.439 201 V HA 0.170 4.284 4.120 -0.009 0.000 0.282 201 V C 0.623 176.380 176.094 -0.562 0.000 1.039 201 V CA -0.187 61.938 62.300 -0.292 0.000 0.913 201 V CB 1.368 33.186 31.823 -0.007 0.000 0.983 201 V HN 0.863 nan 8.190 nan 0.000 0.460 202 S N 3.116 118.636 115.700 -0.300 0.000 2.540 202 S HA 0.281 4.746 4.470 -0.009 0.000 0.218 202 S C 0.292 174.835 174.600 -0.094 0.000 0.977 202 S CA 0.034 58.107 58.200 -0.212 0.000 0.918 202 S CB -0.209 62.959 63.200 -0.054 0.000 0.806 202 S HN 0.772 nan 8.310 nan 0.000 0.496 203 K N 0.692 121.050 120.400 -0.070 0.000 2.556 203 K HA 0.284 4.599 4.320 -0.009 0.000 0.274 203 K C -1.968 174.636 176.600 0.006 0.000 0.966 203 K CA -0.695 55.581 56.287 -0.018 0.000 0.865 203 K CB 1.181 33.681 32.500 -0.001 0.000 1.444 203 K HN -0.069 nan 8.250 nan 0.000 0.433 204 D N 2.231 122.638 120.400 0.011 0.000 2.487 204 D HA 0.076 4.711 4.640 -0.009 0.000 0.243 204 D C -0.253 176.066 176.300 0.030 0.000 1.154 204 D CA 0.513 54.519 54.000 0.009 0.000 0.876 204 D CB 0.240 41.033 40.800 -0.010 0.000 1.161 204 D HN 0.277 nan 8.370 nan 0.000 0.478 205 I N 2.465 123.051 120.570 0.028 0.000 2.379 205 I HA 0.116 4.281 4.170 -0.009 0.000 0.290 205 I C 0.289 176.390 176.117 -0.027 0.000 1.063 205 I CA 0.116 61.449 61.300 0.054 0.000 1.351 205 I CB 0.501 38.546 38.000 0.075 0.000 1.410 205 I HN 0.126 nan 8.210 nan 0.000 0.505 206 T N 7.629 122.174 114.554 -0.014 0.000 2.840 206 T HA 0.626 4.971 4.350 -0.009 0.000 0.287 206 T C -0.282 174.350 174.700 -0.113 0.000 0.991 206 T CA -0.423 61.590 62.100 -0.145 0.000 0.964 206 T CB 1.160 69.833 68.868 -0.325 0.000 0.954 206 T HN 0.464 nan 8.240 nan 0.000 0.438 207 I N -0.053 120.438 120.570 -0.131 0.000 2.439 207 I HA 0.604 4.769 4.170 -0.009 0.000 0.285 207 I C -0.478 175.610 176.117 -0.048 0.000 1.021 207 I CA -1.053 60.204 61.300 -0.073 0.000 1.091 207 I CB 1.433 39.311 38.000 -0.204 0.000 1.242 207 I HN 0.197 nan 8.210 nan 0.000 0.439 208 K N 4.602 125.008 120.400 0.011 0.000 2.174 208 K HA 0.340 4.655 4.320 -0.009 0.000 0.275 208 K C -0.894 175.744 176.600 0.064 0.000 1.015 208 K CA -0.496 55.797 56.287 0.011 0.000 0.933 208 K CB 1.223 33.740 32.500 0.028 0.000 1.025 208 K HN 0.659 nan 8.250 nan 0.000 0.463 209 D N 2.564 122.979 120.400 0.025 0.000 2.787 209 D HA 0.160 4.795 4.640 -0.009 0.000 0.246 209 D C -1.334 174.959 176.300 -0.012 0.000 1.150 209 D CA -0.561 53.457 54.000 0.030 0.000 0.864 209 D CB 1.545 42.367 40.800 0.036 0.000 1.481 209 D HN 0.326 nan 8.370 nan 0.000 0.509 210 Q N 2.810 122.603 119.800 -0.012 0.000 2.339 210 Q HA 0.451 4.785 4.340 -0.009 0.000 0.268 210 Q C -0.429 175.533 176.000 -0.064 0.000 1.027 210 Q CA -0.325 55.460 55.803 -0.030 0.000 0.759 210 Q CB 2.279 31.013 28.738 -0.006 0.000 1.244 210 Q HN 0.423 nan 8.270 nan 0.000 0.464 211 I N 2.583 123.108 120.570 -0.075 0.000 2.416 211 I HA 0.096 4.261 4.170 -0.009 0.000 0.288 211 I C 0.498 176.599 176.117 -0.026 0.000 1.051 211 I CA -0.652 60.594 61.300 -0.089 0.000 1.375 211 I CB 0.594 38.562 38.000 -0.053 0.000 1.407 211 I HN 0.372 nan 8.210 nan 0.000 0.516 212 Q N 4.030 123.823 119.800 -0.012 0.000 2.396 212 Q HA 0.322 4.657 4.340 -0.009 0.000 0.221 212 Q C 0.472 176.518 176.000 0.076 0.000 1.025 212 Q CA -0.303 55.518 55.803 0.030 0.000 0.946 212 Q CB 0.767 29.523 28.738 0.030 0.000 1.224 212 Q HN 0.807 nan 8.270 nan 0.000 0.539 213 G N -1.316 107.521 108.800 0.062 0.000 2.667 213 G HA2 0.365 4.320 3.960 -0.009 0.000 0.250 213 G HA3 0.365 4.320 3.960 -0.009 0.000 0.250 213 G C 0.647 175.617 174.900 0.117 0.000 1.212 213 G CA 0.234 45.377 45.100 0.073 0.000 0.874 213 G HN 0.781 nan 8.290 nan 0.000 0.561 214 G N -1.333 107.542 108.800 0.126 0.000 2.195 214 G HA2 -0.152 3.803 3.960 -0.009 0.000 0.246 214 G HA3 -0.152 3.803 3.960 -0.009 0.000 0.246 214 G C 0.292 175.394 174.900 0.336 0.000 0.984 214 G CA 1.129 46.343 45.100 0.190 0.000 0.633 214 G HN 1.452 nan 8.290 nan 0.000 0.525 215 Q N -1.335 118.621 119.800 0.259 0.000 2.648 215 Q HA 0.766 5.100 4.340 -0.009 0.000 0.300 215 Q C -1.165 174.914 176.000 0.133 0.000 0.954 215 Q CA -1.024 54.898 55.803 0.198 0.000 0.757 215 Q CB 1.354 30.235 28.738 0.239 0.000 1.482 215 Q HN 0.349 nan 8.270 nan 0.000 0.437 216 Q N 0.915 120.778 119.800 0.104 0.000 2.309 216 Q HA 0.427 4.762 4.340 -0.009 0.000 0.273 216 Q C -1.766 174.296 176.000 0.104 0.000 1.040 216 Q CA -0.884 54.971 55.803 0.086 0.000 0.834 216 Q CB 2.308 31.080 28.738 0.056 0.000 1.345 216 Q HN 0.721 nan 8.270 nan 0.000 0.414 217 L N 2.981 124.256 121.223 0.086 0.000 2.499 217 L HA 0.246 4.581 4.340 -0.009 0.000 0.273 217 L C -0.832 176.079 176.870 0.069 0.000 1.195 217 L CA 0.851 55.741 54.840 0.084 0.000 0.882 217 L CB 0.701 42.739 42.059 -0.034 0.000 1.133 217 L HN 0.573 nan 8.230 nan 0.000 0.483 218 D N 3.823 124.286 120.400 0.105 0.000 2.349 218 D HA 0.130 4.764 4.640 -0.009 0.000 0.232 218 D C 0.663 176.989 176.300 0.044 0.000 1.071 218 D CA -0.156 53.892 54.000 0.079 0.000 0.832 218 D CB 1.326 42.193 40.800 0.112 0.000 1.086 218 D HN 0.734 nan 8.370 nan 0.000 0.504 219 L N 2.915 124.145 121.223 0.011 0.000 2.217 219 L HA -0.077 4.258 4.340 -0.009 0.000 0.211 219 L C 1.849 178.719 176.870 0.000 0.000 1.107 219 L CA 0.825 55.657 54.840 -0.012 0.000 0.783 219 L CB 0.145 42.190 42.059 -0.022 0.000 0.919 219 L HN 0.291 nan 8.230 nan 0.000 0.442 220 S N -1.185 114.521 115.700 0.010 0.000 2.428 220 S HA -0.143 4.321 4.470 -0.009 0.000 0.230 220 S C 1.822 176.428 174.600 0.010 0.000 1.014 220 S CA 1.512 59.716 58.200 0.008 0.000 0.957 220 S CB -0.351 62.854 63.200 0.008 0.000 0.784 220 S HN 0.700 nan 8.310 nan 0.000 0.499 221 T N 0.145 114.712 114.554 0.021 0.000 3.085 221 T HA 0.171 4.516 4.350 -0.009 0.000 0.263 221 T C 0.727 175.457 174.700 0.050 0.000 1.127 221 T CA -0.067 62.048 62.100 0.024 0.000 1.103 221 T CB -0.324 68.555 68.868 0.018 0.000 0.921 221 T HN 0.169 nan 8.240 nan 0.000 0.510 222 L N 4.279 125.534 121.223 0.054 0.000 2.513 222 L HA 0.252 4.587 4.340 -0.009 0.000 0.272 222 L C -0.627 176.257 176.870 0.024 0.000 1.187 222 L CA 0.688 55.565 54.840 0.061 0.000 0.895 222 L CB -0.314 41.750 42.059 0.009 0.000 1.147 222 L HN 0.574 nan 8.230 nan 0.000 0.483 223 N N 5.829 124.553 118.700 0.040 0.000 2.324 223 N HA 0.395 5.130 4.740 -0.009 0.000 0.285 223 N C -1.294 174.238 175.510 0.037 0.000 1.076 223 N CA -0.757 52.297 53.050 0.005 0.000 0.864 223 N CB 2.111 40.639 38.487 0.068 0.000 1.632 223 N HN 0.292 nan 8.380 nan 0.000 0.478 224 I N 1.043 121.609 120.570 -0.006 0.000 2.412 224 I HA 0.407 4.572 4.170 -0.009 0.000 0.296 224 I C -0.335 175.913 176.117 0.218 0.000 0.987 224 I CA -0.536 60.765 61.300 0.002 0.000 1.180 224 I CB 1.159 38.972 38.000 -0.312 0.000 1.340 224 I HN 0.596 nan 8.210 nan 0.000 0.455 225 N N 4.804 123.640 118.700 0.228 0.000 2.461 225 N HA 0.461 5.196 4.740 -0.009 0.000 0.284 225 N C -1.385 174.215 175.510 0.150 0.000 1.049 225 N CA -0.285 52.928 53.050 0.271 0.000 0.889 225 N CB 1.762 40.397 38.487 0.247 0.000 1.365 225 N HN 0.301 nan 8.380 nan 0.000 0.499 226 V N 2.391 122.400 119.914 0.158 0.000 2.435 226 V HA 0.644 4.759 4.120 -0.009 0.000 0.290 226 V C -0.074 176.021 176.094 0.001 0.000 1.030 226 V CA -0.444 61.850 62.300 -0.010 0.000 0.881 226 V CB 1.496 33.384 31.823 0.108 0.000 0.983 226 V HN 0.689 nan 8.190 nan 0.000 0.445 227 T N 2.743 117.244 114.554 -0.088 0.000 2.916 227 T HA 0.860 5.205 4.350 -0.009 0.000 0.298 227 T C 0.369 175.050 174.700 -0.031 0.000 1.031 227 T CA 0.190 62.273 62.100 -0.029 0.000 0.993 227 T CB 1.843 70.695 68.868 -0.027 0.000 1.045 227 T HN 1.323 nan 8.240 nan 0.000 0.454 228 G N 2.053 110.866 108.800 0.022 0.000 2.113 228 G HA2 -0.018 3.936 3.960 -0.009 0.000 0.082 228 G HA3 -0.018 3.936 3.960 -0.009 0.000 0.082 228 G C 1.053 175.996 174.900 0.072 0.000 1.155 228 G CA 0.705 45.835 45.100 0.050 0.000 1.241 228 G HN 0.971 nan 8.290 nan 0.000 0.453 229 T N -1.115 113.513 114.554 0.123 0.000 2.737 229 T HA 0.114 4.459 4.350 -0.009 0.000 0.265 229 T C 1.139 175.863 174.700 0.040 0.000 1.038 229 T CA 1.881 64.032 62.100 0.085 0.000 1.144 229 T CB -0.343 68.614 68.868 0.149 0.000 0.866 229 T HN 0.594 nan 8.240 nan 0.000 0.434 230 H N 1.576 120.750 119.070 0.172 0.000 2.487 230 H HA 0.606 5.158 4.556 -0.007 0.000 0.333 230 H C -0.100 175.336 175.328 0.180 0.000 1.114 230 H CA 0.204 56.392 56.048 0.233 0.000 1.310 230 H CB 1.090 31.140 29.762 0.480 0.000 1.462 230 H HN 0.458 nan 8.280 nan 0.000 0.516 231 S N 3.234 119.100 115.700 0.277 0.000 2.677 231 S HA 0.583 5.048 4.470 -0.009 0.000 0.283 231 S C -0.921 173.781 174.600 0.169 0.000 1.159 231 S CA -0.844 57.464 58.200 0.180 0.000 1.001 231 S CB 1.310 64.561 63.200 0.086 0.000 1.032 231 S HN 0.699 nan 8.310 nan 0.000 0.487 232 N N 0.575 119.369 118.700 0.157 0.000 3.348 232 N HA 0.369 5.104 4.740 -0.009 0.000 0.233 232 N C -2.546 172.942 175.510 -0.037 0.000 1.440 232 N CA -0.534 52.509 53.050 -0.012 0.000 0.887 232 N CB 1.288 39.674 38.487 -0.169 0.000 1.410 232 N HN 0.769 nan 8.380 nan 0.000 0.502 233 Y N 1.799 121.890 120.300 -0.347 0.000 2.327 233 Y HA 0.545 5.091 4.550 -0.008 0.000 0.325 233 Y C -1.653 174.075 175.900 -0.287 0.000 0.999 233 Y CA -0.587 57.387 58.100 -0.210 0.000 1.195 233 Y CB 0.392 38.805 38.460 -0.079 0.000 1.132 233 Y HN 0.462 nan 8.280 nan 0.000 0.455 234 Y N 4.334 124.451 120.300 -0.306 0.000 2.353 234 Y HA 0.593 5.139 4.550 -0.007 0.000 0.340 234 Y C 0.027 175.621 175.900 -0.510 0.000 0.972 234 Y CA -0.590 57.340 58.100 -0.284 0.000 1.157 234 Y CB 1.548 40.005 38.460 -0.005 0.000 1.157 234 Y HN 0.589 nan 8.280 nan 0.000 0.495 235 S N 1.558 117.049 115.700 -0.348 0.000 2.546 235 S HA 0.850 5.315 4.470 -0.009 0.000 0.272 235 S C -0.348 174.194 174.600 -0.096 0.000 1.140 235 S CA -0.505 57.526 58.200 -0.281 0.000 0.920 235 S CB 1.557 64.496 63.200 -0.436 0.000 1.083 235 S HN 1.567 nan 8.310 nan 0.000 0.476 236 G N 1.651 110.425 108.800 -0.044 0.000 2.728 236 G HA2 0.157 4.112 3.960 -0.009 0.000 0.686 236 G HA3 0.157 4.112 3.960 -0.009 0.000 0.686 236 G C -0.036 174.863 174.900 -0.001 0.000 1.337 236 G CA 0.688 45.780 45.100 -0.012 0.000 0.861 236 G HN 1.421 nan 8.290 nan 0.000 0.597 237 Q N -0.477 119.324 119.800 0.002 0.000 2.235 237 Q HA -0.361 3.973 4.340 -0.009 0.000 0.385 237 Q C 2.573 178.577 176.000 0.006 0.000 1.368 237 Q CA 4.707 60.513 55.803 0.005 0.000 0.940 237 Q CB -1.779 26.964 28.738 0.008 0.000 1.814 237 Q HN 2.163 nan 8.270 nan 0.000 0.872 238 S N -0.337 115.372 115.700 0.015 0.000 2.634 238 S HA 0.558 5.023 4.470 -0.009 0.000 0.221 238 S C 1.501 176.120 174.600 0.031 0.000 0.952 238 S CA 0.668 58.880 58.200 0.019 0.000 0.930 238 S CB 0.393 63.608 63.200 0.024 0.000 0.780 238 S HN 0.628 nan 8.310 nan 0.000 0.498 239 A N 2.530 125.368 122.820 0.030 0.000 1.903 239 A HA -0.117 4.198 4.320 -0.009 0.000 0.219 239 A C 1.907 179.512 177.584 0.036 0.000 1.191 239 A CA 2.015 54.080 52.037 0.046 0.000 0.638 239 A CB -0.827 18.176 19.000 0.006 0.000 0.823 239 A HN 0.599 nan 8.150 nan 0.000 0.451 240 I N -0.429 120.148 120.570 0.011 0.000 2.202 240 I HA -0.166 3.999 4.170 -0.009 0.000 0.242 240 I C 2.523 178.653 176.117 0.021 0.000 1.091 240 I CA 1.934 63.242 61.300 0.012 0.000 1.368 240 I CB -0.894 37.099 38.000 -0.012 0.000 1.058 240 I HN 0.223 nan 8.210 nan 0.000 0.410 241 T N -0.054 114.500 114.554 0.001 0.000 2.821 241 T HA -0.130 4.215 4.350 -0.009 0.000 0.267 241 T C 1.499 176.178 174.700 -0.035 0.000 1.046 241 T CA 1.430 63.520 62.100 -0.017 0.000 1.139 241 T CB -0.341 68.519 68.868 -0.014 0.000 0.871 241 T HN 0.272 nan 8.240 nan 0.000 0.454 242 D N 0.639 121.030 120.400 -0.015 0.000 2.144 242 D HA -0.024 4.611 4.640 -0.009 0.000 0.199 242 D C 1.599 177.753 176.300 -0.244 0.000 0.984 242 D CA 0.620 54.604 54.000 -0.026 0.000 0.834 242 D CB -0.407 40.477 40.800 0.140 0.000 0.955 242 D HN 0.344 nan 8.370 nan 0.000 0.465 243 F N 1.696 121.338 119.950 -0.513 0.000 2.206 243 F HA -0.044 4.477 4.527 -0.010 0.000 0.298 243 F C 1.988 177.644 175.800 -0.241 0.000 1.090 243 F CA 1.140 58.761 58.000 -0.632 0.000 1.323 243 F CB 0.064 38.777 39.000 -0.479 0.000 1.028 243 F HN -0.111 nan 8.300 nan 0.000 0.492 244 E N -0.207 119.861 120.200 -0.219 0.000 2.208 244 E HA -0.196 4.149 4.350 -0.009 0.000 0.193 244 E C 1.895 178.350 176.600 -0.241 0.000 0.988 244 E CA 0.909 57.161 56.400 -0.247 0.000 0.828 244 E CB -0.039 29.592 29.700 -0.115 0.000 0.763 244 E HN 0.220 nan 8.360 nan 0.000 0.478 245 K N 1.306 121.588 120.400 -0.197 0.000 2.044 245 K HA 0.002 4.317 4.320 -0.009 0.000 0.204 245 K C 1.901 178.371 176.600 -0.216 0.000 1.049 245 K CA 1.283 57.474 56.287 -0.160 0.000 0.945 245 K CB -0.244 32.200 32.500 -0.092 0.000 0.724 245 K HN 0.039 nan 8.250 nan 0.000 0.440 246 A N -0.335 122.326 122.820 -0.266 0.000 1.969 246 A HA 0.066 4.381 4.320 -0.009 0.000 0.218 246 A C 0.302 177.444 177.584 -0.736 0.000 1.169 246 A CA 0.814 52.624 52.037 -0.380 0.000 0.635 246 A CB -0.369 18.478 19.000 -0.255 0.000 0.810 246 A HN 0.264 nan 8.150 nan 0.000 0.445 247 F N 0.137 119.725 119.950 -0.604 0.000 2.359 247 F HA 0.365 4.886 4.527 -0.011 0.000 0.370 247 F C -2.653 172.658 175.800 -0.815 0.000 1.077 247 F CA -2.785 54.654 58.000 -0.934 0.000 1.136 247 F CB 1.240 39.585 39.000 -1.091 0.000 1.387 247 F HN -0.066 nan 8.300 nan 0.000 0.468 248 P HA 0.218 nan 4.420 nan 0.000 0.265 248 P C 0.883 178.064 177.300 -0.198 0.000 1.222 248 P CA 0.865 63.807 63.100 -0.263 0.000 0.767 248 P CB 0.854 32.490 31.700 -0.105 0.000 0.801 249 G N 2.444 111.150 108.800 -0.157 0.000 2.391 249 G HA2 -0.213 3.742 3.960 -0.009 0.000 0.204 249 G HA3 -0.213 3.742 3.960 -0.009 0.000 0.204 249 G C 0.257 175.071 174.900 -0.143 0.000 1.012 249 G CA 0.073 45.117 45.100 -0.095 0.000 0.651 249 G HN 0.716 nan 8.290 nan 0.000 0.494 250 S N 0.720 116.269 115.700 -0.252 0.000 2.516 250 S HA 0.542 5.006 4.470 -0.009 0.000 0.282 250 S C -0.178 174.318 174.600 -0.173 0.000 1.286 250 S CA 0.705 58.739 58.200 -0.275 0.000 1.066 250 S CB 1.782 64.635 63.200 -0.577 0.000 0.884 250 S HN 0.703 nan 8.310 nan 0.000 0.491 251 K N 3.095 123.435 120.400 -0.099 0.000 2.443 251 K HA 0.559 4.874 4.320 -0.009 0.000 0.252 251 K C -1.623 174.952 176.600 -0.042 0.000 0.933 251 K CA -0.684 55.563 56.287 -0.067 0.000 0.792 251 K CB 1.154 33.606 32.500 -0.080 0.000 1.185 251 K HN 0.792 nan 8.250 nan 0.000 0.425 252 I N 3.357 123.912 120.570 -0.024 0.000 2.410 252 I HA 0.208 4.373 4.170 -0.009 0.000 0.286 252 I C -0.587 175.495 176.117 -0.058 0.000 1.009 252 I CA -0.635 60.640 61.300 -0.041 0.000 1.111 252 I CB 2.168 40.151 38.000 -0.027 0.000 1.262 252 I HN 0.499 nan 8.210 nan 0.000 0.443 253 T N 5.757 120.266 114.554 -0.074 0.000 2.749 253 T HA 0.504 4.849 4.350 -0.009 0.000 0.287 253 T C -0.193 174.456 174.700 -0.085 0.000 0.970 253 T CA -0.497 61.558 62.100 -0.075 0.000 0.980 253 T CB 1.594 70.415 68.868 -0.077 0.000 0.924 253 T HN 0.164 nan 8.240 nan 0.000 0.456 254 V N 3.422 123.287 119.914 -0.081 0.000 2.444 254 V HA 0.374 4.489 4.120 -0.009 0.000 0.294 254 V C -0.545 175.503 176.094 -0.077 0.000 1.022 254 V CA -0.869 61.374 62.300 -0.095 0.000 0.850 254 V CB 1.853 33.613 31.823 -0.106 0.000 0.992 254 V HN 0.811 nan 8.190 nan 0.000 0.426 255 D N 3.658 124.011 120.400 -0.077 0.000 2.454 255 D HA 0.216 4.851 4.640 -0.009 0.000 0.225 255 D C 0.781 177.045 176.300 -0.060 0.000 1.081 255 D CA -0.164 53.800 54.000 -0.059 0.000 0.864 255 D CB 1.325 42.095 40.800 -0.050 0.000 1.040 255 D HN 0.481 nan 8.370 nan 0.000 0.517 256 N N 1.750 120.420 118.700 -0.051 0.000 2.216 256 N HA -0.159 4.576 4.740 -0.009 0.000 0.183 256 N C 1.673 177.166 175.510 -0.027 0.000 1.017 256 N CA 1.941 54.965 53.050 -0.044 0.000 0.861 256 N CB 0.181 38.648 38.487 -0.034 0.000 0.986 256 N HN 0.464 nan 8.380 nan 0.000 0.428 257 T N -2.551 111.990 114.554 -0.022 0.000 2.904 257 T HA -0.010 4.335 4.350 -0.009 0.000 0.267 257 T C 1.786 176.479 174.700 -0.012 0.000 1.059 257 T CA 0.933 63.026 62.100 -0.013 0.000 1.137 257 T CB -0.106 68.755 68.868 -0.011 0.000 0.879 257 T HN 0.117 nan 8.240 nan 0.000 0.467 258 K N 0.582 120.970 120.400 -0.020 0.000 2.367 258 K HA 0.119 4.433 4.320 -0.009 0.000 0.194 258 K C -0.160 176.426 176.600 -0.025 0.000 1.027 258 K CA -0.040 56.235 56.287 -0.019 0.000 1.075 258 K CB 0.168 32.655 32.500 -0.023 0.000 0.845 258 K HN 0.131 nan 8.250 nan 0.000 0.529 259 N N 1.730 120.409 118.700 -0.035 0.000 2.727 259 N HA -0.123 4.612 4.740 -0.009 0.000 0.251 259 N C -1.432 174.035 175.510 -0.072 0.000 1.040 259 N CA 1.295 54.314 53.050 -0.050 0.000 0.712 259 N CB -1.551 36.923 38.487 -0.021 0.000 0.912 259 N HN 0.133 nan 8.380 nan 0.000 0.545 260 T N 0.840 115.347 114.554 -0.079 0.000 2.809 260 T HA 0.648 4.993 4.350 -0.009 0.000 0.284 260 T C 0.712 175.347 174.700 -0.108 0.000 0.992 260 T CA -0.410 61.643 62.100 -0.079 0.000 0.957 260 T CB 1.650 70.486 68.868 -0.055 0.000 0.942 260 T HN 0.107 nan 8.240 nan 0.000 0.439 261 I N 2.929 123.424 120.570 -0.124 0.000 2.378 261 I HA 0.413 4.578 4.170 -0.009 0.000 0.291 261 I C -0.794 175.266 176.117 -0.095 0.000 0.992 261 I CA -0.813 60.402 61.300 -0.142 0.000 1.154 261 I CB 1.730 39.591 38.000 -0.232 0.000 1.315 261 I HN 0.549 nan 8.210 nan 0.000 0.448 262 D N 5.776 126.118 120.400 -0.096 0.000 2.481 262 D HA 0.416 5.051 4.640 -0.009 0.000 0.246 262 D C -0.864 175.378 176.300 -0.098 0.000 1.109 262 D CA -0.194 53.749 54.000 -0.096 0.000 0.845 262 D CB 2.254 42.989 40.800 -0.107 0.000 1.160 262 D HN 0.026 nan 8.370 nan 0.000 0.534 263 V N 2.532 122.388 119.914 -0.096 0.000 2.384 263 V HA 0.514 4.629 4.120 -0.009 0.000 0.287 263 V C -0.019 176.004 176.094 -0.119 0.000 1.020 263 V CA -0.432 61.812 62.300 -0.095 0.000 0.850 263 V CB 1.683 33.456 31.823 -0.082 0.000 0.987 263 V HN 0.566 nan 8.190 nan 0.000 0.436 264 T N 6.548 121.034 114.554 -0.114 0.000 2.792 264 T HA 0.722 5.067 4.350 -0.009 0.000 0.280 264 T C -0.440 174.178 174.700 -0.136 0.000 0.990 264 T CA -0.196 61.827 62.100 -0.128 0.000 0.960 264 T CB 1.180 69.972 68.868 -0.126 0.000 0.939 264 T HN 0.391 nan 8.240 nan 0.000 0.439 265 I N 4.696 125.172 120.570 -0.157 0.000 2.499 265 I HA 0.365 4.530 4.170 -0.009 0.000 0.288 265 I C -2.490 173.561 176.117 -0.111 0.000 1.048 265 I CA -2.792 58.376 61.300 -0.220 0.000 1.062 265 I CB 2.792 40.541 38.000 -0.419 0.000 1.238 265 I HN 0.336 nan 8.210 nan 0.000 0.426 266 P HA 0.075 nan 4.420 nan 0.000 0.272 266 P C -0.088 177.256 177.300 0.073 0.000 1.223 266 P CA -0.396 62.736 63.100 0.054 0.000 0.784 266 P CB 0.497 32.306 31.700 0.182 0.000 0.923 267 Q N 0.987 120.811 119.800 0.040 0.000 2.224 267 Q HA -0.067 4.268 4.340 -0.009 0.000 0.203 267 Q C 1.887 177.889 176.000 0.004 0.000 0.970 267 Q CA 1.734 57.538 55.803 0.001 0.000 0.865 267 Q CB -1.148 27.559 28.738 -0.051 0.000 0.922 267 Q HN 0.528 nan 8.270 nan 0.000 0.445 268 G N 0.100 108.908 108.800 0.013 0.000 2.408 268 G HA2 -0.208 3.747 3.960 -0.009 0.000 0.217 268 G HA3 -0.208 3.747 3.960 -0.009 0.000 0.217 268 G C 0.634 175.469 174.900 -0.109 0.000 1.150 268 G CA 0.677 45.731 45.100 -0.077 0.000 0.776 268 G HN 0.432 nan 8.290 nan 0.000 0.542 269 Y N 0.339 120.728 120.300 0.147 0.000 2.509 269 Y HA 0.238 4.782 4.550 -0.010 0.000 0.270 269 Y C 2.850 178.944 175.900 0.324 0.000 1.103 269 Y CA 0.154 58.392 58.100 0.229 0.000 1.278 269 Y CB -0.088 38.508 38.460 0.228 0.000 1.087 269 Y HN 0.175 nan 8.280 nan 0.000 0.542 270 G N -0.481 108.526 108.800 0.344 0.000 2.484 270 G HA2 -0.118 3.837 3.960 -0.009 0.000 0.218 270 G HA3 -0.118 3.837 3.960 -0.009 0.000 0.218 270 G C 0.653 175.700 174.900 0.244 0.000 1.130 270 G CA 0.213 45.528 45.100 0.358 0.000 0.784 270 G HN 0.172 nan 8.290 nan 0.000 0.543 271 S N 0.296 116.053 115.700 0.095 0.000 2.549 271 S HA 0.327 4.792 4.470 -0.009 0.000 0.279 271 S C 0.054 174.641 174.600 -0.021 0.000 1.321 271 S CA -0.350 57.759 58.200 -0.153 0.000 1.054 271 S CB 0.194 63.224 63.200 -0.284 0.000 0.899 271 S HN 0.475 nan 8.310 nan 0.000 0.497 272 Y N -0.136 120.274 120.300 0.183 0.000 4.604 272 Y HA -0.237 4.309 4.550 -0.007 0.000 0.230 272 Y C 0.048 175.991 175.900 0.072 0.000 1.066 272 Y CA 0.099 58.275 58.100 0.127 0.000 1.990 272 Y CB -2.479 36.061 38.460 0.133 0.000 1.619 272 Y HN 0.529 nan 8.280 nan 0.000 0.649 273 N N 0.186 118.953 118.700 0.112 0.000 2.346 273 N HA 0.452 5.187 4.740 -0.009 0.000 0.289 273 N C -0.626 174.744 175.510 -0.234 0.000 1.027 273 N CA -0.235 52.752 53.050 -0.106 0.000 0.864 273 N CB 1.827 40.148 38.487 -0.277 0.000 1.370 273 N HN 0.137 nan 8.380 nan 0.000 0.481 274 S N 1.595 117.151 115.700 -0.240 0.000 2.642 274 S HA 0.417 4.882 4.470 -0.009 0.000 0.309 274 S C -0.296 174.181 174.600 -0.206 0.000 1.125 274 S CA -0.681 57.417 58.200 -0.170 0.000 1.055 274 S CB -0.875 62.267 63.200 -0.096 0.000 1.157 274 S HN 0.279 nan 8.310 nan 0.000 0.513 275 F N 2.384 122.311 119.950 -0.038 0.000 2.472 275 F HA 0.392 4.916 4.527 -0.005 0.000 0.364 275 F C 1.146 176.925 175.800 -0.035 0.000 1.090 275 F CA -0.098 57.881 58.000 -0.035 0.000 1.188 275 F CB 1.019 39.986 39.000 -0.055 0.000 1.105 275 F HN 0.553 nan 8.300 nan 0.000 0.536 276 S N 5.474 121.253 115.700 0.132 0.000 2.530 276 S HA 0.656 5.121 4.470 -0.009 0.000 0.322 276 S C -0.682 173.993 174.600 0.125 0.000 1.085 276 S CA -0.571 57.697 58.200 0.113 0.000 1.096 276 S CB 0.084 63.341 63.200 0.096 0.000 0.988 276 S HN 0.482 nan 8.310 nan 0.000 0.466 277 I N 5.626 126.263 120.570 0.112 0.000 2.330 277 I HA 0.399 4.564 4.170 -0.009 0.000 0.289 277 I C 0.258 176.425 176.117 0.082 0.000 1.001 277 I CA -0.467 60.883 61.300 0.084 0.000 1.193 277 I CB 1.324 39.359 38.000 0.058 0.000 1.345 277 I HN 0.578 nan 8.210 nan 0.000 0.461 278 N N 7.031 125.756 118.700 0.041 0.000 2.321 278 N HA 0.488 5.223 4.740 -0.009 0.000 0.299 278 N C -1.804 173.679 175.510 -0.045 0.000 1.048 278 N CA -0.416 52.505 53.050 -0.215 0.000 0.836 278 N CB 1.995 40.346 38.487 -0.227 0.000 1.269 278 N HN 0.523 nan 8.380 nan 0.000 0.486 279 Y N -0.085 120.106 120.300 -0.182 0.000 2.442 279 Y HA 0.452 4.997 4.550 -0.009 0.000 0.330 279 Y C -1.335 174.533 175.900 -0.054 0.000 1.100 279 Y CA -1.120 56.935 58.100 -0.075 0.000 1.034 279 Y CB 0.755 39.210 38.460 -0.009 0.000 1.285 279 Y HN 0.202 nan 8.280 nan 0.000 0.440 280 K N 2.554 122.991 120.400 0.061 0.000 2.172 280 K HA 0.531 4.845 4.320 -0.009 0.000 0.276 280 K C -0.560 176.159 176.600 0.198 0.000 1.013 280 K CA -0.691 55.613 56.287 0.028 0.000 0.913 280 K CB 1.437 33.907 32.500 -0.051 0.000 1.055 280 K HN 0.842 nan 8.250 nan 0.000 0.461 281 T N -0.331 114.347 114.554 0.207 0.000 2.770 281 T HA 0.237 4.582 4.350 -0.009 0.000 0.283 281 T C -0.257 174.515 174.700 0.119 0.000 0.988 281 T CA -1.046 61.197 62.100 0.238 0.000 0.957 281 T CB 1.106 70.184 68.868 0.350 0.000 0.930 281 T HN 0.412 nan 8.240 nan 0.000 0.443 282 K N 3.886 124.349 120.400 0.105 0.000 2.412 282 K HA 0.216 4.531 4.320 -0.009 0.000 0.284 282 K C -0.145 176.372 176.600 -0.138 0.000 1.046 282 K CA -0.476 55.726 56.287 -0.140 0.000 0.999 282 K CB 0.159 32.623 32.500 -0.059 0.000 0.941 282 K HN 0.654 nan 8.250 nan 0.000 0.474 283 I N 4.637 125.058 120.570 -0.248 0.000 2.517 283 I HA -0.058 4.106 4.170 -0.009 0.000 0.285 283 I C 1.313 177.413 176.117 -0.027 0.000 1.106 283 I CA 0.232 61.443 61.300 -0.149 0.000 1.402 283 I CB 0.922 38.788 38.000 -0.224 0.000 1.399 283 I HN 0.729 nan 8.210 nan 0.000 0.535 284 T N 0.867 115.463 114.554 0.069 0.000 3.176 284 T HA 0.204 4.548 4.350 -0.009 0.000 0.263 284 T C 0.328 175.090 174.700 0.103 0.000 1.021 284 T CA -0.397 61.744 62.100 0.069 0.000 0.905 284 T CB -0.275 68.630 68.868 0.061 0.000 1.057 284 T HN 0.506 nan 8.240 nan 0.000 0.558 285 N N 0.874 119.676 118.700 0.170 0.000 2.793 285 N HA 0.209 4.944 4.740 -0.009 0.000 0.251 285 N C -0.129 175.505 175.510 0.207 0.000 1.308 285 N CA -0.145 52.996 53.050 0.152 0.000 0.781 285 N CB 1.907 40.462 38.487 0.114 0.000 1.439 285 N HN 0.073 nan 8.380 nan 0.000 0.562 286 E N 0.864 121.145 120.200 0.134 0.000 2.152 286 E HA -0.064 4.281 4.350 -0.009 0.000 0.192 286 E C 0.832 177.493 176.600 0.102 0.000 0.983 286 E CA 1.321 57.801 56.400 0.134 0.000 0.818 286 E CB 0.310 30.056 29.700 0.077 0.000 0.758 286 E HN 0.518 nan 8.360 nan 0.000 0.467 287 Q N 0.173 120.006 119.800 0.055 0.000 2.432 287 Q HA 0.040 4.375 4.340 -0.009 0.000 0.205 287 Q C 0.226 176.210 176.000 -0.027 0.000 0.945 287 Q CA 0.213 56.028 55.803 0.019 0.000 0.924 287 Q CB 0.201 28.947 28.738 0.013 0.000 1.016 287 Q HN 0.233 nan 8.270 nan 0.000 0.503 288 Q N 0.682 120.439 119.800 -0.071 0.000 2.337 288 Q HA -0.029 4.306 4.340 -0.009 0.000 0.270 288 Q C 0.300 176.130 176.000 -0.284 0.000 1.002 288 Q CA 0.280 55.949 55.803 -0.224 0.000 0.888 288 Q CB 0.701 29.201 28.738 -0.397 0.000 1.222 288 Q HN 0.090 nan 8.270 nan 0.000 0.400 289 K N 2.117 122.370 120.400 -0.244 0.000 2.025 289 K HA -0.114 4.201 4.320 -0.009 0.000 0.207 289 K C 0.062 176.502 176.600 -0.267 0.000 1.049 289 K CA 1.510 57.688 56.287 -0.181 0.000 0.933 289 K CB 0.145 32.573 32.500 -0.120 0.000 0.714 289 K HN 0.711 nan 8.250 nan 0.000 0.438 290 E N -0.415 119.536 120.200 -0.415 0.000 2.383 290 E HA 0.342 4.687 4.350 -0.009 0.000 0.275 290 E C -1.268 175.036 176.600 -0.493 0.000 0.918 290 E CA -0.849 55.309 56.400 -0.402 0.000 0.764 290 E CB 1.294 30.760 29.700 -0.390 0.000 1.252 290 E HN -0.175 nan 8.360 nan 0.000 0.449 291 F N 0.909 120.880 119.950 0.035 0.000 2.482 291 F HA 0.468 4.990 4.527 -0.008 0.000 0.331 291 F C -0.413 175.566 175.800 0.297 0.000 1.115 291 F CA -0.865 57.239 58.000 0.173 0.000 0.955 291 F CB 2.067 41.211 39.000 0.239 0.000 1.136 291 F HN 0.236 nan 8.300 nan 0.000 0.452 292 V N 2.123 122.247 119.914 0.350 0.000 2.715 292 V HA 0.552 4.667 4.120 -0.009 0.000 0.310 292 V C -0.874 175.175 176.094 -0.076 0.000 1.054 292 V CA -0.853 61.555 62.300 0.180 0.000 0.928 292 V CB 2.045 33.905 31.823 0.062 0.000 1.007 292 V HN 0.708 nan 8.190 nan 0.000 0.437 293 N N 2.575 121.075 118.700 -0.333 0.000 2.371 293 N HA 0.438 5.173 4.740 -0.009 0.000 0.291 293 N C -1.419 173.967 175.510 -0.207 0.000 1.053 293 N CA -0.455 52.258 53.050 -0.563 0.000 0.870 293 N CB 1.606 39.188 38.487 -1.507 0.000 1.503 293 N HN 0.704 nan 8.380 nan 0.000 0.485 294 N N 0.652 119.291 118.700 -0.102 0.000 2.361 294 N HA 0.553 5.288 4.740 -0.009 0.000 0.302 294 N C -1.070 174.489 175.510 0.081 0.000 1.074 294 N CA -0.411 52.652 53.050 0.021 0.000 0.850 294 N CB 1.704 40.206 38.487 0.026 0.000 1.228 294 N HN 0.634 nan 8.380 nan 0.000 0.491 295 S N 0.589 116.399 115.700 0.183 0.000 2.579 295 S HA 0.626 5.091 4.470 -0.009 0.000 0.272 295 S C -1.315 173.489 174.600 0.339 0.000 1.141 295 S CA -0.863 57.493 58.200 0.259 0.000 0.843 295 S CB 2.142 65.553 63.200 0.350 0.000 1.122 295 S HN 0.328 nan 8.310 nan 0.000 0.468 296 Q N 0.681 120.682 119.800 0.334 0.000 2.321 296 Q HA 0.783 5.118 4.340 -0.009 0.000 0.270 296 Q C -0.819 175.442 176.000 0.435 0.000 1.032 296 Q CA -0.337 55.697 55.803 0.384 0.000 0.784 296 Q CB 2.143 31.106 28.738 0.374 0.000 1.264 296 Q HN 1.049 nan 8.270 nan 0.000 0.448 297 A N 1.887 124.953 122.820 0.410 0.000 2.305 297 A HA 0.720 5.035 4.320 -0.009 0.000 0.322 297 A C -1.388 176.349 177.584 0.256 0.000 1.187 297 A CA -0.479 51.741 52.037 0.305 0.000 0.825 297 A CB 0.443 19.615 19.000 0.288 0.000 1.164 297 A HN 0.746 nan 8.150 nan 0.000 0.498 298 W N 2.945 124.268 121.300 0.038 0.000 2.433 298 W HA 0.514 5.168 4.660 -0.009 0.000 0.288 298 W C -0.838 175.686 176.519 0.009 0.000 0.986 298 W CA -0.483 56.848 57.345 -0.023 0.000 1.680 298 W CB 0.053 29.494 29.460 -0.030 0.000 1.615 298 W HN 0.655 nan 8.180 nan 0.000 0.416 299 Y N -0.725 119.582 120.300 0.011 0.000 2.581 299 Y HA 0.749 5.295 4.550 -0.008 0.000 0.345 299 Y C -0.887 174.890 175.900 -0.205 0.000 1.036 299 Y CA -1.917 56.108 58.100 -0.125 0.000 1.042 299 Y CB 1.771 40.062 38.460 -0.283 0.000 1.289 299 Y HN 0.191 nan 8.280 nan 0.000 0.471 300 Q N 2.462 122.214 119.800 -0.079 0.000 2.290 300 Q HA 0.295 4.630 4.340 -0.009 0.000 0.269 300 Q C -1.454 174.495 176.000 -0.086 0.000 1.016 300 Q CA -0.581 55.144 55.803 -0.129 0.000 0.754 300 Q CB 1.916 30.599 28.738 -0.091 0.000 1.247 300 Q HN 0.921 nan 8.270 nan 0.000 0.451 301 E N 0.957 121.110 120.200 -0.078 0.000 2.349 301 E HA -0.006 4.339 4.350 -0.009 0.000 0.265 301 E C 0.422 177.073 176.600 0.086 0.000 1.064 301 E CA -0.076 56.333 56.400 0.016 0.000 0.886 301 E CB 0.766 30.503 29.700 0.061 0.000 1.036 301 E HN 0.708 nan 8.360 nan 0.000 0.413 302 H N 2.559 121.686 119.070 0.095 0.000 2.426 302 H HA -0.125 4.426 4.556 -0.008 0.000 0.298 302 H C 1.431 176.833 175.328 0.123 0.000 1.107 302 H CA 2.203 58.350 56.048 0.164 0.000 1.298 302 H CB -0.197 29.754 29.762 0.315 0.000 1.377 302 H HN 0.623 nan 8.280 nan 0.000 0.519 303 G N -0.113 108.722 108.800 0.057 0.000 2.844 303 G HA2 -0.273 3.682 3.960 -0.009 0.000 0.211 303 G HA3 -0.273 3.682 3.960 -0.009 0.000 0.211 303 G C 1.325 176.184 174.900 -0.068 0.000 1.368 303 G CA 1.228 46.327 45.100 -0.003 0.000 0.815 303 G HN 0.460 nan 8.290 nan 0.000 0.649 304 K N -0.959 119.421 120.400 -0.034 0.000 2.596 304 K HA 0.116 4.431 4.320 -0.009 0.000 0.202 304 K C -0.394 176.178 176.600 -0.046 0.000 1.638 304 K CA -0.017 56.243 56.287 -0.044 0.000 1.022 304 K CB 0.767 33.249 32.500 -0.029 0.000 1.382 304 K HN 0.357 nan 8.250 nan 0.000 0.622 305 E N 2.005 122.178 120.200 -0.044 0.000 2.130 305 E HA 0.076 4.421 4.350 -0.009 0.000 0.284 305 E C -1.104 175.413 176.600 -0.138 0.000 1.018 305 E CA -0.166 56.189 56.400 -0.075 0.000 0.817 305 E CB 1.605 31.276 29.700 -0.048 0.000 1.078 305 E HN 0.116 nan 8.360 nan 0.000 0.396 306 E N 3.684 123.791 120.200 -0.155 0.000 2.073 306 E HA 0.204 4.549 4.350 -0.009 0.000 0.269 306 E C -1.121 175.313 176.600 -0.276 0.000 0.917 306 E CA -0.593 55.686 56.400 -0.200 0.000 0.757 306 E CB 1.086 30.709 29.700 -0.129 0.000 1.111 306 E HN 0.194 nan 8.360 nan 0.000 0.410 307 V N 5.394 125.031 119.914 -0.461 0.000 2.406 307 V HA 0.151 4.266 4.120 -0.009 0.000 0.272 307 V C 0.259 176.102 176.094 -0.417 0.000 1.043 307 V CA -0.546 61.447 62.300 -0.510 0.000 0.915 307 V CB 1.043 32.318 31.823 -0.913 0.000 0.988 307 V HN 0.590 nan 8.190 nan 0.000 0.466 308 N N 4.193 122.653 118.700 -0.399 0.000 2.851 308 N HA 0.334 5.069 4.740 -0.009 0.000 0.248 308 N C 0.493 175.504 175.510 -0.833 0.000 1.221 308 N CA 0.580 53.303 53.050 -0.545 0.000 0.847 308 N CB 1.125 39.402 38.487 -0.350 0.000 1.150 308 N HN 1.006 nan 8.380 nan 0.000 0.507 309 G N 1.986 110.060 108.800 -1.209 0.000 2.370 309 G HA2 -0.235 3.719 3.960 -0.009 0.000 0.268 309 G HA3 -0.235 3.719 3.960 -0.009 0.000 0.268 309 G C -0.127 174.535 174.900 -0.397 0.000 1.122 309 G CA -0.155 44.305 45.100 -1.067 0.000 0.963 309 G HN 0.562 nan 8.290 nan 0.000 0.500 310 K N 0.448 120.725 120.400 -0.204 0.000 2.172 310 K HA 0.558 4.872 4.320 -0.009 0.000 0.276 310 K C 0.611 177.251 176.600 0.066 0.000 1.013 310 K CA -0.480 55.770 56.287 -0.063 0.000 0.913 310 K CB 0.556 33.052 32.500 -0.007 0.000 1.055 310 K HN 0.161 nan 8.250 nan 0.000 0.461 311 S N 3.099 118.758 115.700 -0.068 0.000 2.548 311 S HA 0.288 4.753 4.470 -0.009 0.000 0.277 311 S C -0.851 173.652 174.600 -0.162 0.000 1.315 311 S CA -0.176 58.022 58.200 -0.004 0.000 1.050 311 S CB 0.079 63.260 63.200 -0.032 0.000 0.918 311 S HN 0.388 nan 8.310 nan 0.000 0.497 312 F N 3.093 123.164 119.950 0.201 0.000 2.716 312 F HA 0.399 4.922 4.527 -0.008 0.000 0.354 312 F C -0.046 175.868 175.800 0.189 0.000 1.168 312 F CA -0.808 57.332 58.000 0.233 0.000 1.045 312 F CB 1.193 40.417 39.000 0.373 0.000 1.311 312 F HN 0.389 nan 8.300 nan 0.000 0.477 313 N N 1.846 120.703 118.700 0.262 0.000 2.258 313 N HA 0.332 5.067 4.740 -0.009 0.000 0.299 313 N C -1.529 174.136 175.510 0.259 0.000 1.047 313 N CA -0.802 52.371 53.050 0.205 0.000 0.814 313 N CB 2.084 40.638 38.487 0.112 0.000 1.413 313 N HN 0.605 nan 8.380 nan 0.000 0.478 314 H N -0.577 118.599 119.070 0.176 0.000 2.690 314 H HA 0.616 5.168 4.556 -0.008 0.000 0.368 314 H C -1.027 174.494 175.328 0.321 0.000 1.150 314 H CA -0.184 56.020 56.048 0.260 0.000 1.174 314 H CB 1.415 31.383 29.762 0.344 0.000 1.684 314 H HN 0.363 nan 8.280 nan 0.000 0.538 315 T N 3.859 118.378 114.554 -0.060 0.000 2.876 315 T HA 0.478 4.823 4.350 -0.009 0.000 0.289 315 T C -0.811 173.953 174.700 0.107 0.000 1.014 315 T CA -0.726 61.441 62.100 0.111 0.000 0.986 315 T CB 1.135 69.988 68.868 -0.025 0.000 1.021 315 T HN 0.527 nan 8.240 nan 0.000 0.458 316 V N 0.249 120.298 119.914 0.225 0.000 2.715 316 V HA 0.699 4.814 4.120 -0.009 0.000 0.310 316 V C -1.043 175.112 176.094 0.101 0.000 1.054 316 V CA -1.047 61.364 62.300 0.185 0.000 0.928 316 V CB 1.213 33.092 31.823 0.093 0.000 1.007 316 V HN 0.885 nan 8.190 nan 0.000 0.437 317 H N 2.559 121.681 119.070 0.085 0.000 2.489 317 H HA 0.519 5.069 4.556 -0.009 0.000 0.322 317 H C 0.167 175.523 175.328 0.047 0.000 1.091 317 H CA -0.033 56.043 56.048 0.048 0.000 1.291 317 H CB 0.954 30.714 29.762 -0.004 0.000 1.436 317 H HN 0.829 nan 8.280 nan 0.000 0.480 318 N N 1.803 120.599 118.700 0.161 0.000 2.513 318 N HA 0.116 4.851 4.740 -0.009 0.000 0.274 318 N C -0.780 174.741 175.510 0.018 0.000 1.189 318 N CA -0.561 52.577 53.050 0.146 0.000 0.975 318 N CB 0.498 39.125 38.487 0.233 0.000 1.157 318 N HN 0.557 nan 8.380 nan 0.000 0.465 319 I N -0.052 120.482 120.570 -0.060 0.000 2.396 319 I HA 0.395 4.560 4.170 -0.009 0.000 0.292 319 I C -0.066 176.050 176.117 -0.002 0.000 0.999 319 I CA -0.796 60.439 61.300 -0.109 0.000 1.310 319 I CB 0.872 38.702 38.000 -0.285 0.000 1.404 319 I HN 0.382 nan 8.210 nan 0.000 0.496 320 N N 4.754 123.464 118.700 0.018 0.000 3.091 320 N HA 0.452 5.186 4.740 -0.009 0.000 0.255 320 N C -0.578 174.983 175.510 0.086 0.000 1.204 320 N CA -0.563 52.517 53.050 0.050 0.000 0.990 320 N CB 0.855 39.367 38.487 0.042 0.000 1.260 320 N HN 0.881 nan 8.380 nan 0.000 0.502 321 A N 1.637 124.523 122.820 0.109 0.000 2.396 321 A HA 0.375 4.690 4.320 -0.009 0.000 0.279 321 A C -0.089 177.572 177.584 0.128 0.000 1.165 321 A CA -0.437 51.695 52.037 0.159 0.000 0.824 321 A CB -0.265 18.839 19.000 0.174 0.000 1.100 321 A HN 0.696 nan 8.150 nan 0.000 0.516 322 N N 0.858 119.647 118.700 0.148 0.000 2.249 322 N HA 0.711 5.446 4.740 -0.009 0.000 0.296 322 N C -1.119 174.431 175.510 0.067 0.000 1.051 322 N CA 0.231 53.350 53.050 0.115 0.000 0.815 322 N CB 2.034 40.616 38.487 0.159 0.000 1.487 322 N HN 0.853 nan 8.380 nan 0.000 0.475 323 A N 1.285 124.054 122.820 -0.085 0.000 2.459 323 A HA 0.812 5.127 4.320 -0.009 0.000 0.296 323 A C -0.520 176.763 177.584 -0.501 0.000 1.039 323 A CA -0.328 51.514 52.037 -0.325 0.000 0.698 323 A CB 1.119 20.044 19.000 -0.125 0.000 1.261 323 A HN 0.744 nan 8.150 nan 0.000 0.405 324 G N 0.044 108.192 108.800 -1.086 0.000 2.574 324 G HA2 0.699 4.654 3.960 -0.009 0.000 0.299 324 G HA3 0.699 4.654 3.960 -0.009 0.000 0.299 324 G C -1.387 173.287 174.900 -0.378 0.000 1.298 324 G CA -0.571 44.141 45.100 -0.646 0.000 0.952 324 G HN 1.071 nan 8.290 nan 0.000 0.477 325 I N -0.539 119.984 120.570 -0.079 0.000 2.802 325 I HA 0.502 4.667 4.170 -0.009 0.000 0.298 325 I C -1.248 174.910 176.117 0.069 0.000 1.176 325 I CA -0.785 60.538 61.300 0.038 0.000 1.025 325 I CB 2.527 40.621 38.000 0.156 0.000 1.243 325 I HN 0.530 nan 8.210 nan 0.000 0.424 326 E N 4.528 124.771 120.200 0.071 0.000 2.248 326 E HA 0.673 5.017 4.350 -0.009 0.000 0.267 326 E C -0.883 175.757 176.600 0.067 0.000 0.877 326 E CA -0.929 55.510 56.400 0.065 0.000 0.759 326 E CB 2.294 32.026 29.700 0.053 0.000 1.182 326 E HN 0.743 nan 8.360 nan 0.000 0.418 327 G N 1.663 110.499 108.800 0.060 0.000 2.668 327 G HA2 0.365 4.320 3.960 -0.009 0.000 0.284 327 G HA3 0.365 4.320 3.960 -0.009 0.000 0.284 327 G C -0.744 174.180 174.900 0.040 0.000 1.456 327 G CA -0.445 44.687 45.100 0.054 0.000 1.214 327 G HN 0.292 nan 8.290 nan 0.000 0.568 328 T N 1.939 116.512 114.554 0.031 0.000 2.829 328 T HA 0.647 4.991 4.350 -0.009 0.000 0.282 328 T C 0.675 175.388 174.700 0.021 0.000 0.990 328 T CA -0.112 62.003 62.100 0.024 0.000 1.028 328 T CB 1.743 70.623 68.868 0.020 0.000 0.951 328 T HN 1.343 nan 8.240 nan 0.000 0.460 329 V N 0.000 119.925 119.914 0.019 0.000 2.409 329 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 329 V CA 0.000 62.309 62.300 0.016 0.000 1.235 329 V CB 0.000 31.830 31.823 0.012 0.000 1.184 329 V HN 0.000 nan 8.190 nan 0.000 0.556