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 3chp_1_A DATA FIRST_RESID 3 DATA SEQUENCE IVDTCSLASP ASVCRTKHLH LRCSVDFTRR TLTGTAALTV QSQEDNLRSL DATA SEQUENCE VLDTKDLTIE KVVINGQEVK YALGERQSYK GSPMEISLPI ALSKNQEIVI DATA SEQUENCE EISFETSPKS SALQWLTPEQ TSGKEHPYLF SQCQAIHCRA ILPCQDTPSV DATA SEQUENCE KLTYTAEVSV PKELVALMSA IRDGETPDPE DPSRKIYKFI QKVPIPCYLI DATA SEQUENCE ALVVGALESR QIGPRTLVWS EKEQVEKSAY EFSETESMLK IAEDLGGPYV DATA SEQUENCE WGQYDLLVLP PSFPYGGMEN PCLTFVTPTL LAGDKSLSNV IAHEISHSWT DATA SEQUENCE GNLVTNKTWD HFWLNEGHTV YLERHICGRL FGEKFRHFNA LGGWGELQNS DATA SEQUENCE VKTFGETHPF TKLVVDLTDI DPDVAYSSVP YEKGFALLFY LEQLLGGPEI DATA SEQUENCE FLGFLKAYVE KFSYKSITTD DWKDFLYSYF KDKVDVLNQV DWNAWLYSPG DATA SEQUENCE LPPIKPNYDM TLTNACIALS QRWITAKEDD LNSFNATDLK DLSSHQLNEF DATA SEQUENCE LAQTLQRAPL PLGHIKRMQE VYNFNAINNS EIRFRWLRLC IQSKWEDAIP DATA SEQUENCE LALKMATEQG RMKFTRPLFK DLAAFDKSHD QAVRTYQEHK ASMHPVTAML DATA SEQUENCE VGKDLKVD 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.133 176.117 0.026 0.000 1.063 3 I CA 0.000 61.316 61.300 0.027 0.000 1.566 3 I CB 0.000 38.016 38.000 0.027 0.000 1.214 4 V N 2.466 122.401 119.914 0.035 0.000 2.876 4 V HA 0.656 4.775 4.120 -0.002 0.000 0.312 4 V C -0.774 175.346 176.094 0.044 0.000 1.085 4 V CA -0.603 61.717 62.300 0.033 0.000 0.945 4 V CB 1.930 33.772 31.823 0.032 0.000 1.017 4 V HN 0.765 nan 8.190 nan 0.000 0.428 5 D N 2.853 123.276 120.400 0.038 0.000 2.365 5 D HA 0.249 4.888 4.640 -0.002 0.000 0.237 5 D C 1.432 177.773 176.300 0.069 0.000 1.190 5 D CA 0.515 54.546 54.000 0.051 0.000 0.867 5 D CB 1.751 42.570 40.800 0.032 0.000 1.050 5 D HN 0.959 nan 8.370 nan 0.000 0.491 6 T N 0.039 114.644 114.554 0.084 0.000 3.113 6 T HA -0.083 4.266 4.350 -0.002 0.000 0.263 6 T C 1.666 176.431 174.700 0.110 0.000 1.143 6 T CA 0.287 62.438 62.100 0.086 0.000 1.090 6 T CB -0.416 68.504 68.868 0.087 0.000 0.922 6 T HN 0.428 nan 8.240 nan 0.000 0.521 7 C N 1.253 120.638 119.300 0.142 0.000 2.799 7 C HA 0.504 4.963 4.460 -0.002 0.000 0.267 7 C C 1.328 176.394 174.990 0.127 0.000 1.257 7 C CA -0.607 58.517 59.018 0.176 0.000 1.702 7 C CB -1.036 26.858 27.740 0.255 0.000 1.934 7 C HN 0.617 nan 8.230 nan 0.000 0.594 8 S N -0.301 115.454 115.700 0.092 0.000 2.537 8 S HA 0.637 5.106 4.470 -0.002 0.000 0.301 8 S C 0.323 174.940 174.600 0.029 0.000 1.092 8 S CA -0.537 57.699 58.200 0.060 0.000 1.048 8 S CB 0.745 63.982 63.200 0.061 0.000 1.053 8 S HN 0.399 nan 8.310 nan 0.000 0.501 9 L N 2.621 123.852 121.223 0.013 0.000 2.616 9 L HA 0.399 4.738 4.340 -0.002 0.000 0.229 9 L C 1.246 178.121 176.870 0.008 0.000 1.110 9 L CA -0.168 54.673 54.840 0.002 0.000 0.884 9 L CB -0.393 41.658 42.059 -0.012 0.000 1.115 9 L HN 0.673 nan 8.230 nan 0.000 0.481 10 A N 0.103 122.930 122.820 0.013 0.000 2.346 10 A HA 0.336 4.655 4.320 -0.002 0.000 0.252 10 A C 0.610 178.202 177.584 0.013 0.000 1.089 10 A CA -0.128 51.916 52.037 0.012 0.000 0.797 10 A CB 0.252 19.259 19.000 0.012 0.000 1.047 10 A HN 0.151 nan 8.150 nan 0.000 0.494 11 S N 2.433 118.141 115.700 0.013 0.000 2.552 11 S HA 0.272 4.741 4.470 -0.002 0.000 0.289 11 S C -1.946 172.662 174.600 0.012 0.000 1.304 11 S CA -0.416 57.792 58.200 0.013 0.000 1.063 11 S CB -0.046 63.162 63.200 0.013 0.000 0.848 11 S HN 0.638 nan 8.310 nan 0.000 0.499 12 P HA 0.186 nan 4.420 nan 0.000 0.274 12 P C 0.268 177.573 177.300 0.008 0.000 1.246 12 P CA -0.360 62.746 63.100 0.010 0.000 0.795 12 P CB 0.554 32.261 31.700 0.012 0.000 1.006 13 A N 1.462 124.284 122.820 0.004 0.000 2.070 13 A HA -0.142 4.177 4.320 -0.002 0.000 0.220 13 A C 1.935 179.521 177.584 0.004 0.000 1.159 13 A CA 1.954 53.993 52.037 0.002 0.000 0.656 13 A CB -1.563 17.436 19.000 -0.003 0.000 0.800 13 A HN 0.645 nan 8.150 nan 0.000 0.453 14 S N -1.455 114.248 115.700 0.005 0.000 2.701 14 S HA 0.231 4.700 4.470 -0.002 0.000 0.220 14 S C 0.956 175.561 174.600 0.007 0.000 0.954 14 S CA 0.712 58.915 58.200 0.006 0.000 0.936 14 S CB 0.197 63.401 63.200 0.007 0.000 0.777 14 S HN 0.213 nan 8.310 nan 0.000 0.518 15 V N 0.203 120.121 119.914 0.008 0.000 3.251 15 V HA 0.315 4.434 4.120 -0.002 0.000 0.239 15 V C 0.740 176.840 176.094 0.009 0.000 1.332 15 V CA 0.486 62.791 62.300 0.009 0.000 1.224 15 V CB 0.406 32.235 31.823 0.010 0.000 1.004 15 V HN 0.893 nan 8.190 nan 0.000 0.464 16 C N -0.249 119.057 119.300 0.009 0.000 3.312 16 C HA 0.823 5.282 4.460 -0.002 0.000 0.332 16 C C -1.074 173.922 174.990 0.010 0.000 1.340 16 C CA -1.218 57.806 59.018 0.010 0.000 1.265 16 C CB 1.609 29.356 27.740 0.012 0.000 1.563 16 C HN 0.406 nan 8.230 nan 0.000 0.471 17 R N 0.456 120.963 120.500 0.011 0.000 2.574 17 R HA 0.654 4.993 4.340 -0.002 0.000 0.288 17 R C -0.919 175.392 176.300 0.018 0.000 1.004 17 R CA -0.292 55.815 56.100 0.012 0.000 0.895 17 R CB 2.267 32.573 30.300 0.009 0.000 1.191 17 R HN 0.839 nan 8.270 nan 0.000 0.444 18 T N 3.532 118.097 114.554 0.018 0.000 2.814 18 T HA 0.113 4.462 4.350 -0.002 0.000 0.297 18 T C 0.913 175.637 174.700 0.039 0.000 0.956 18 T CA -0.216 61.901 62.100 0.027 0.000 1.123 18 T CB 0.676 69.553 68.868 0.015 0.000 0.902 18 T HN 0.280 nan 8.240 nan 0.000 0.528 19 K N 1.695 122.132 120.400 0.062 0.000 2.348 19 K HA 0.143 4.462 4.320 -0.002 0.000 0.194 19 K C 0.398 177.091 176.600 0.156 0.000 1.052 19 K CA 0.424 56.758 56.287 0.078 0.000 1.004 19 K CB 0.351 32.886 32.500 0.058 0.000 0.873 19 K HN 0.700 nan 8.250 nan 0.000 0.523 20 H N -1.056 118.036 119.070 0.037 0.000 3.064 20 H HA 0.487 5.042 4.556 -0.002 0.000 0.352 20 H C -2.057 173.325 175.328 0.088 0.000 1.260 20 H CA -0.988 55.098 56.048 0.064 0.000 1.160 20 H CB 1.433 31.224 29.762 0.047 0.000 1.879 20 H HN -0.091 nan 8.280 nan 0.000 0.544 21 L N 3.656 124.592 121.223 -0.478 0.000 2.409 21 L HA 0.398 4.736 4.340 -0.002 0.000 0.272 21 L C -1.565 175.199 176.870 -0.178 0.000 0.980 21 L CA -0.339 54.382 54.840 -0.198 0.000 0.826 21 L CB 1.464 43.455 42.059 -0.113 0.000 1.268 21 L HN 0.833 nan 8.230 nan 0.000 0.407 22 H N 6.068 125.125 119.070 -0.021 0.000 2.476 22 H HA 0.435 4.990 4.556 -0.002 0.000 0.328 22 H C -1.689 173.696 175.328 0.096 0.000 1.073 22 H CA -0.946 55.154 56.048 0.086 0.000 1.229 22 H CB 1.511 31.367 29.762 0.157 0.000 1.432 22 H HN 0.492 nan 8.280 nan 0.000 0.477 23 L N 6.620 127.790 121.223 -0.088 0.000 2.316 23 L HA 0.412 4.751 4.340 -0.002 0.000 0.280 23 L C -0.476 176.281 176.870 -0.189 0.000 1.006 23 L CA -0.318 54.465 54.840 -0.094 0.000 0.836 23 L CB 1.067 43.152 42.059 0.043 0.000 1.221 23 L HN 0.767 nan 8.230 nan 0.000 0.418 24 R N 3.484 123.843 120.500 -0.236 0.000 2.445 24 R HA 0.752 5.091 4.340 -0.002 0.000 0.308 24 R C -0.747 175.503 176.300 -0.084 0.000 0.961 24 R CA -0.350 55.667 56.100 -0.138 0.000 0.862 24 R CB 1.730 31.931 30.300 -0.166 0.000 1.144 24 R HN 0.799 nan 8.270 nan 0.000 0.447 25 C N -1.123 118.154 119.300 -0.039 0.000 3.275 25 C HA 0.644 5.103 4.460 -0.002 0.000 0.345 25 C C -0.829 174.154 174.990 -0.011 0.000 1.257 25 C CA -0.971 58.010 59.018 -0.062 0.000 1.203 25 C CB 1.505 29.233 27.740 -0.020 0.000 1.492 25 C HN 0.723 nan 8.230 nan 0.000 0.484 26 S N 0.143 115.826 115.700 -0.028 0.000 2.536 26 S HA 0.809 5.278 4.470 -0.002 0.000 0.298 26 S C -0.919 173.688 174.600 0.011 0.000 1.083 26 S CA -0.372 57.833 58.200 0.008 0.000 0.995 26 S CB 1.550 64.750 63.200 0.000 0.000 1.058 26 S HN 1.216 nan 8.310 nan 0.000 0.488 27 V N 4.187 124.115 119.914 0.022 0.000 2.348 27 V HA 0.325 4.444 4.120 -0.002 0.000 0.270 27 V C -0.331 175.748 176.094 -0.025 0.000 1.037 27 V CA -0.621 61.674 62.300 -0.008 0.000 0.872 27 V CB 1.084 32.847 31.823 -0.099 0.000 1.002 27 V HN 0.816 nan 8.190 nan 0.000 0.464 28 D N 3.758 124.146 120.400 -0.020 0.000 2.467 28 D HA 0.300 4.939 4.640 -0.002 0.000 0.220 28 D C 0.496 176.704 176.300 -0.152 0.000 1.103 28 D CA -0.360 53.609 54.000 -0.053 0.000 0.886 28 D CB 0.807 41.563 40.800 -0.073 0.000 1.025 28 D HN 0.343 nan 8.370 nan 0.000 0.514 29 F N 1.026 121.001 119.950 0.043 0.000 2.456 29 F HA -0.081 4.445 4.527 -0.002 0.000 0.298 29 F C 2.592 178.325 175.800 -0.112 0.000 1.104 29 F CA 1.129 59.142 58.000 0.022 0.000 1.435 29 F CB -0.144 38.948 39.000 0.153 0.000 1.078 29 F HN 0.401 nan 8.300 nan 0.000 0.546 30 T N -2.458 112.141 114.554 0.075 0.000 2.894 30 T HA -0.085 4.263 4.350 -0.002 0.000 0.258 30 T C 2.021 176.658 174.700 -0.104 0.000 1.043 30 T CA 0.728 62.827 62.100 -0.002 0.000 1.141 30 T CB -0.272 68.604 68.868 0.013 0.000 0.873 30 T HN 0.065 nan 8.240 nan 0.000 0.449 31 R N 0.613 121.022 120.500 -0.151 0.000 2.313 31 R HA 0.291 4.630 4.340 -0.002 0.000 0.199 31 R C 0.210 176.279 176.300 -0.384 0.000 0.958 31 R CA -0.161 55.818 56.100 -0.203 0.000 1.047 31 R CB -0.037 30.174 30.300 -0.148 0.000 0.955 31 R HN 0.218 nan 8.270 nan 0.000 0.481 32 R N 0.843 120.962 120.500 -0.635 0.000 3.251 32 R HA -0.146 4.193 4.340 -0.002 0.000 0.249 32 R C -0.716 174.868 176.300 -1.192 0.000 0.949 32 R CA 1.456 56.684 56.100 -1.453 0.000 0.645 32 R CB -2.782 26.803 30.300 -1.191 0.000 1.065 32 R HN 0.443 nan 8.270 nan 0.000 0.452 33 T N -2.884 111.286 114.554 -0.640 0.000 2.900 33 T HA 0.710 5.059 4.350 -0.002 0.000 0.303 33 T C 0.060 174.831 174.700 0.118 0.000 1.142 33 T CA -1.093 60.939 62.100 -0.112 0.000 1.007 33 T CB 2.481 71.292 68.868 -0.095 0.000 1.156 33 T HN 0.155 nan 8.240 nan 0.000 0.490 34 L N 2.242 123.596 121.223 0.218 0.000 2.265 34 L HA 0.567 4.906 4.340 -0.002 0.000 0.289 34 L C -0.001 176.899 176.870 0.051 0.000 1.033 34 L CA -0.598 54.341 54.840 0.165 0.000 0.814 34 L CB 1.570 43.765 42.059 0.228 0.000 1.203 34 L HN 0.818 nan 8.230 nan 0.000 0.423 35 T N 1.796 116.293 114.554 -0.094 0.000 2.885 35 T HA 0.865 5.214 4.350 -0.002 0.000 0.285 35 T C 0.200 174.639 174.700 -0.435 0.000 1.019 35 T CA -0.440 61.487 62.100 -0.288 0.000 1.010 35 T CB 2.196 70.957 68.868 -0.179 0.000 1.022 35 T HN 0.891 nan 8.240 nan 0.000 0.466 36 G N 1.124 109.468 108.800 -0.760 0.000 2.336 36 G HA2 0.494 4.453 3.960 -0.002 0.000 0.286 36 G HA3 0.494 4.453 3.960 -0.002 0.000 0.286 36 G C -1.075 173.411 174.900 -0.690 0.000 1.269 36 G CA -0.247 44.491 45.100 -0.604 0.000 0.873 36 G HN 0.945 nan 8.290 nan 0.000 0.494 37 T N -2.277 112.088 114.554 -0.314 0.000 2.861 37 T HA 0.804 5.153 4.350 -0.002 0.000 0.287 37 T C -0.318 174.456 174.700 0.123 0.000 1.003 37 T CA 0.209 62.258 62.100 -0.086 0.000 0.977 37 T CB 1.918 70.744 68.868 -0.069 0.000 0.996 37 T HN 2.042 nan 8.240 nan 0.000 0.448 38 A N 2.162 125.131 122.820 0.249 0.000 2.328 38 A HA 0.785 5.104 4.320 -0.002 0.000 0.318 38 A C 0.355 177.989 177.584 0.084 0.000 1.347 38 A CA -0.875 51.266 52.037 0.173 0.000 0.842 38 A CB -0.048 19.026 19.000 0.124 0.000 1.148 38 A HN 1.396 nan 8.150 nan 0.000 0.499 39 A N 3.817 126.685 122.820 0.080 0.000 2.391 39 A HA 0.602 4.921 4.320 -0.002 0.000 0.316 39 A C -0.256 177.395 177.584 0.112 0.000 1.381 39 A CA -0.200 51.905 52.037 0.113 0.000 0.998 39 A CB -0.323 18.793 19.000 0.193 0.000 1.147 39 A HN 0.794 nan 8.150 nan 0.000 0.545 40 L N 2.805 124.073 121.223 0.075 0.000 2.264 40 L HA 0.323 4.662 4.340 -0.002 0.000 0.289 40 L C 0.114 177.034 176.870 0.082 0.000 1.044 40 L CA -0.369 54.508 54.840 0.062 0.000 0.807 40 L CB 1.513 43.587 42.059 0.026 0.000 1.192 40 L HN 0.543 nan 8.230 nan 0.000 0.425 41 T N 3.192 117.815 114.554 0.115 0.000 2.739 41 T HA 0.305 4.654 4.350 -0.002 0.000 0.298 41 T C 0.186 174.927 174.700 0.069 0.000 0.929 41 T CA -0.278 61.881 62.100 0.099 0.000 1.014 41 T CB 0.769 69.716 68.868 0.130 0.000 0.914 41 T HN 0.182 nan 8.240 nan 0.000 0.509 42 V N 4.329 124.271 119.914 0.047 0.000 2.532 42 V HA 0.413 4.532 4.120 -0.002 0.000 0.295 42 V C 0.182 176.292 176.094 0.026 0.000 1.041 42 V CA -0.831 61.489 62.300 0.033 0.000 0.926 42 V CB 1.729 33.568 31.823 0.026 0.000 0.992 42 V HN 0.770 nan 8.190 nan 0.000 0.457 43 Q N 2.519 122.331 119.800 0.021 0.000 2.322 43 Q HA 0.474 4.813 4.340 -0.002 0.000 0.265 43 Q C -0.288 175.719 176.000 0.011 0.000 0.985 43 Q CA -0.274 55.537 55.803 0.014 0.000 0.849 43 Q CB 1.781 30.525 28.738 0.010 0.000 1.274 43 Q HN 0.801 nan 8.270 nan 0.000 0.449 44 S N 2.265 117.970 115.700 0.010 0.000 2.592 44 S HA 0.116 4.585 4.470 -0.002 0.000 0.271 44 S C 0.245 174.849 174.600 0.006 0.000 1.326 44 S CA -0.078 58.127 58.200 0.009 0.000 1.024 44 S CB 0.768 63.973 63.200 0.009 0.000 0.921 44 S HN 0.765 nan 8.310 nan 0.000 0.527 45 Q N 1.144 120.947 119.800 0.006 0.000 2.164 45 Q HA 0.247 4.586 4.340 -0.002 0.000 0.226 45 Q C -0.296 175.707 176.000 0.005 0.000 0.813 45 Q CA 0.096 55.902 55.803 0.005 0.000 0.978 45 Q CB 0.590 29.331 28.738 0.005 0.000 1.149 45 Q HN 0.913 nan 8.270 nan 0.000 0.489 46 E N -0.472 119.731 120.200 0.006 0.000 2.429 46 E HA 0.438 4.787 4.350 -0.002 0.000 0.276 46 E C -1.203 175.401 176.600 0.006 0.000 0.953 46 E CA -0.814 55.589 56.400 0.006 0.000 0.787 46 E CB 1.307 31.011 29.700 0.007 0.000 1.307 46 E HN -0.253 nan 8.360 nan 0.000 0.458 47 D N 0.964 121.368 120.400 0.005 0.000 2.283 47 D HA 0.118 4.757 4.640 -0.002 0.000 0.248 47 D C 0.310 176.614 176.300 0.006 0.000 1.072 47 D CA -0.050 53.953 54.000 0.005 0.000 0.929 47 D CB 0.770 41.573 40.800 0.004 0.000 1.182 47 D HN 0.683 nan 8.370 nan 0.000 0.433 48 N N 0.409 119.113 118.700 0.006 0.000 2.776 48 N HA -0.209 4.529 4.740 -0.002 0.000 0.250 48 N C -0.753 174.762 175.510 0.009 0.000 1.112 48 N CA 0.059 53.114 53.050 0.007 0.000 0.733 48 N CB -1.355 37.136 38.487 0.006 0.000 1.097 48 N HN 0.342 nan 8.380 nan 0.000 0.558 49 L N 1.375 122.604 121.223 0.009 0.000 2.638 49 L HA 0.128 4.466 4.340 -0.002 0.000 0.273 49 L C 1.514 178.392 176.870 0.013 0.000 1.147 49 L CA 0.732 55.579 54.840 0.011 0.000 0.941 49 L CB 0.220 42.286 42.059 0.011 0.000 1.251 49 L HN 0.146 nan 8.230 nan 0.000 0.479 50 R N 2.090 122.598 120.500 0.014 0.000 2.206 50 R HA 0.218 4.557 4.340 -0.002 0.000 0.198 50 R C -0.043 176.268 176.300 0.019 0.000 0.986 50 R CA 0.752 56.861 56.100 0.015 0.000 1.029 50 R CB 0.186 30.494 30.300 0.013 0.000 0.966 50 R HN 0.749 nan 8.270 nan 0.000 0.487 51 S N 1.161 116.872 115.700 0.019 0.000 2.543 51 S HA 0.500 4.969 4.470 -0.002 0.000 0.271 51 S C -0.690 173.924 174.600 0.022 0.000 1.148 51 S CA -1.122 57.092 58.200 0.024 0.000 0.914 51 S CB 2.022 65.237 63.200 0.024 0.000 1.096 51 S HN 0.101 nan 8.310 nan 0.000 0.471 52 L N 0.446 121.684 121.223 0.025 0.000 2.279 52 L HA 0.972 5.311 4.340 -0.002 0.000 0.262 52 L C -1.058 175.827 176.870 0.025 0.000 1.019 52 L CA -1.197 53.656 54.840 0.022 0.000 0.823 52 L CB 0.531 42.601 42.059 0.019 0.000 1.358 52 L HN 0.568 nan 8.230 nan 0.000 0.432 53 V N 2.082 122.008 119.914 0.020 0.000 2.604 53 V HA 0.554 4.672 4.120 -0.002 0.000 0.305 53 V C 0.254 176.356 176.094 0.014 0.000 1.043 53 V CA -0.481 61.832 62.300 0.021 0.000 0.888 53 V CB 2.016 33.850 31.823 0.018 0.000 0.995 53 V HN 0.665 nan 8.190 nan 0.000 0.429 54 L N 2.487 123.717 121.223 0.012 0.000 2.334 54 L HA 0.612 4.950 4.340 -0.002 0.000 0.270 54 L C -0.267 176.601 176.870 -0.003 0.000 1.018 54 L CA -0.843 53.996 54.840 -0.001 0.000 0.811 54 L CB 1.729 43.779 42.059 -0.015 0.000 1.271 54 L HN 0.539 nan 8.230 nan 0.000 0.443 55 D N 0.940 121.334 120.400 -0.010 0.000 2.304 55 D HA 0.400 5.039 4.640 -0.002 0.000 0.247 55 D C -0.185 176.101 176.300 -0.024 0.000 1.089 55 D CA 0.289 54.282 54.000 -0.011 0.000 0.910 55 D CB 1.840 42.638 40.800 -0.004 0.000 1.199 55 D HN 0.615 nan 8.370 nan 0.000 0.426 56 T N -1.586 112.958 114.554 -0.016 0.000 2.868 56 T HA 0.558 4.907 4.350 -0.002 0.000 0.306 56 T C -0.792 173.905 174.700 -0.004 0.000 1.224 56 T CA -1.111 60.977 62.100 -0.020 0.000 1.012 56 T CB 2.495 71.357 68.868 -0.010 0.000 1.221 56 T HN 0.303 nan 8.240 nan 0.000 0.499 57 K N 1.238 121.639 120.400 0.002 0.000 2.652 57 K HA 0.363 4.682 4.320 -0.002 0.000 0.249 57 K C -0.987 175.628 176.600 0.026 0.000 0.986 57 K CA -0.489 55.810 56.287 0.021 0.000 0.867 57 K CB 0.685 33.211 32.500 0.044 0.000 1.201 57 K HN 0.758 nan 8.250 nan 0.000 0.450 58 D N 2.858 123.275 120.400 0.028 0.000 2.723 58 D HA -0.204 4.435 4.640 -0.002 0.000 0.236 58 D C -0.539 175.785 176.300 0.039 0.000 1.138 58 D CA 1.002 55.021 54.000 0.032 0.000 0.676 58 D CB -0.795 40.025 40.800 0.033 0.000 1.069 58 D HN 0.476 nan 8.370 nan 0.000 0.430 59 L N 0.496 121.742 121.223 0.037 0.000 2.289 59 L HA 0.268 4.606 4.340 -0.002 0.000 0.285 59 L C 0.882 177.794 176.870 0.070 0.000 1.049 59 L CA -0.299 54.573 54.840 0.052 0.000 0.804 59 L CB 1.583 43.652 42.059 0.018 0.000 1.195 59 L HN -0.203 nan 8.230 nan 0.000 0.428 60 T N 4.466 119.073 114.554 0.089 0.000 2.727 60 T HA 0.369 4.718 4.350 -0.002 0.000 0.298 60 T C 0.215 174.970 174.700 0.092 0.000 0.942 60 T CA -0.354 61.795 62.100 0.082 0.000 0.997 60 T CB 0.355 69.260 68.868 0.061 0.000 0.917 60 T HN 0.171 nan 8.240 nan 0.000 0.487 61 I N 3.854 124.474 120.570 0.083 0.000 2.352 61 I HA 0.245 4.414 4.170 -0.002 0.000 0.290 61 I C 1.192 177.331 176.117 0.036 0.000 1.036 61 I CA -0.226 61.082 61.300 0.013 0.000 1.336 61 I CB 1.295 39.228 38.000 -0.111 0.000 1.407 61 I HN 0.655 nan 8.210 nan 0.000 0.497 62 E N 5.260 125.457 120.200 -0.006 0.000 2.166 62 E HA 0.036 4.385 4.350 -0.002 0.000 0.192 62 E C -0.251 176.360 176.600 0.018 0.000 0.967 62 E CA 0.920 57.328 56.400 0.013 0.000 0.840 62 E CB 0.482 30.170 29.700 -0.021 0.000 0.795 62 E HN 0.687 nan 8.360 nan 0.000 0.470 63 K N -2.486 117.877 120.400 -0.061 0.000 2.653 63 K HA 0.347 4.666 4.320 -0.002 0.000 0.274 63 K C -1.621 174.891 176.600 -0.146 0.000 0.974 63 K CA -0.742 55.516 56.287 -0.048 0.000 0.868 63 K CB 1.234 33.743 32.500 0.016 0.000 1.408 63 K HN -0.198 nan 8.250 nan 0.000 0.397 64 V N 2.251 122.085 119.914 -0.132 0.000 2.304 64 V HA 0.315 4.434 4.120 -0.002 0.000 0.278 64 V C -0.638 175.455 176.094 -0.002 0.000 1.018 64 V CA -0.755 61.481 62.300 -0.107 0.000 0.814 64 V CB 1.283 33.018 31.823 -0.147 0.000 1.021 64 V HN 0.569 nan 8.190 nan 0.000 0.440 65 V N 6.744 126.658 119.914 0.001 0.000 2.439 65 V HA 0.517 4.636 4.120 -0.002 0.000 0.282 65 V C -0.054 176.055 176.094 0.025 0.000 1.039 65 V CA -0.291 62.021 62.300 0.020 0.000 0.913 65 V CB 1.724 33.558 31.823 0.018 0.000 0.983 65 V HN 0.662 nan 8.190 nan 0.000 0.460 66 I N 4.732 125.320 120.570 0.030 0.000 2.478 66 I HA 0.448 4.617 4.170 -0.002 0.000 0.287 66 I C -0.065 176.068 176.117 0.027 0.000 1.042 66 I CA -0.614 60.704 61.300 0.030 0.000 1.067 66 I CB 1.837 39.856 38.000 0.031 0.000 1.233 66 I HN 0.638 nan 8.210 nan 0.000 0.431 67 N N 4.925 123.641 118.700 0.026 0.000 2.758 67 N HA -0.182 4.557 4.740 -0.002 0.000 0.248 67 N C 0.888 176.410 175.510 0.021 0.000 1.076 67 N CA 1.320 54.383 53.050 0.022 0.000 0.696 67 N CB -0.916 37.582 38.487 0.019 0.000 0.979 67 N HN 1.184 nan 8.380 nan 0.000 0.550 68 G N -1.872 106.942 108.800 0.023 0.000 2.284 68 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.261 68 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.261 68 G C -0.081 174.831 174.900 0.021 0.000 0.997 68 G CA 0.850 45.962 45.100 0.020 0.000 0.621 68 G HN 0.469 nan 8.290 nan 0.000 0.534 69 Q N 0.666 120.480 119.800 0.023 0.000 2.301 69 Q HA 0.549 4.887 4.340 -0.002 0.000 0.267 69 Q C 0.077 176.096 176.000 0.032 0.000 1.035 69 Q CA -0.518 55.300 55.803 0.025 0.000 0.856 69 Q CB 1.384 30.136 28.738 0.024 0.000 1.337 69 Q HN 0.647 nan 8.270 nan 0.000 0.450 70 E N 0.617 120.840 120.200 0.038 0.000 2.349 70 E HA 0.382 4.730 4.350 -0.002 0.000 0.265 70 E C -0.130 176.508 176.600 0.063 0.000 1.064 70 E CA -0.465 55.967 56.400 0.054 0.000 0.886 70 E CB 1.238 30.975 29.700 0.061 0.000 1.036 70 E HN 0.397 nan 8.360 nan 0.000 0.413 71 V N -0.938 119.030 119.914 0.089 0.000 3.126 71 V HA 0.522 4.641 4.120 -0.002 0.000 0.314 71 V C -0.826 175.354 176.094 0.144 0.000 1.138 71 V CA -1.317 61.039 62.300 0.093 0.000 1.034 71 V CB 1.822 33.693 31.823 0.079 0.000 1.075 71 V HN 0.365 nan 8.190 nan 0.000 0.442 72 K N 2.722 123.183 120.400 0.101 0.000 2.284 72 K HA 0.503 4.822 4.320 -0.002 0.000 0.287 72 K C -0.730 175.937 176.600 0.112 0.000 1.081 72 K CA 0.022 56.351 56.287 0.069 0.000 0.910 72 K CB 0.115 32.622 32.500 0.012 0.000 1.088 72 K HN 0.808 nan 8.250 nan 0.000 0.478 73 Y N 0.151 120.459 120.300 0.012 0.000 2.567 73 Y HA 0.849 5.397 4.550 -0.002 0.000 0.333 73 Y C -0.590 175.316 175.900 0.010 0.000 1.106 73 Y CA -1.656 56.451 58.100 0.012 0.000 1.157 73 Y CB 1.568 40.038 38.460 0.017 0.000 1.277 73 Y HN 0.394 nan 8.280 nan 0.000 0.490 74 A N 2.638 125.489 122.820 0.051 0.000 2.455 74 A HA 0.667 4.986 4.320 -0.002 0.000 0.300 74 A C -2.166 175.462 177.584 0.074 0.000 1.040 74 A CA -0.717 51.296 52.037 -0.039 0.000 0.697 74 A CB 1.213 20.189 19.000 -0.041 0.000 1.265 74 A HN 0.630 nan 8.150 nan 0.000 0.407 75 L N 2.204 123.460 121.223 0.054 0.000 2.289 75 L HA 0.620 4.959 4.340 -0.002 0.000 0.285 75 L C 1.140 178.027 176.870 0.027 0.000 1.049 75 L CA 0.428 55.309 54.840 0.069 0.000 0.804 75 L CB 1.216 43.326 42.059 0.084 0.000 1.195 75 L HN 0.900 nan 8.230 nan 0.000 0.428 76 G N 1.770 110.584 108.800 0.024 0.000 2.525 76 G HA2 0.389 4.348 3.960 -0.002 0.000 0.287 76 G HA3 0.389 4.348 3.960 -0.002 0.000 0.287 76 G C -0.425 174.477 174.900 0.003 0.000 1.350 76 G CA -0.527 44.578 45.100 0.008 0.000 1.039 76 G HN 0.665 nan 8.290 nan 0.000 0.513 77 E N -0.281 119.916 120.200 -0.004 0.000 2.373 77 E HA 0.162 4.511 4.350 -0.002 0.000 0.267 77 E C 0.082 176.673 176.600 -0.014 0.000 1.032 77 E CA -0.530 55.865 56.400 -0.007 0.000 0.889 77 E CB 1.231 30.926 29.700 -0.009 0.000 0.984 77 E HN 0.407 nan 8.360 nan 0.000 0.425 78 R N 2.059 122.551 120.500 -0.014 0.000 2.537 78 R HA -0.051 4.288 4.340 -0.002 0.000 0.280 78 R C -0.092 176.181 176.300 -0.044 0.000 1.058 78 R CA 0.354 56.439 56.100 -0.024 0.000 1.057 78 R CB 0.511 30.803 30.300 -0.013 0.000 0.973 78 R HN 0.620 nan 8.270 nan 0.000 0.438 79 Q N 3.759 123.512 119.800 -0.079 0.000 2.842 79 Q HA 0.115 4.454 4.340 -0.002 0.000 0.323 79 Q C 0.317 176.198 176.000 -0.197 0.000 1.111 79 Q CA 0.078 55.807 55.803 -0.124 0.000 1.047 79 Q CB 1.017 29.668 28.738 -0.145 0.000 1.280 79 Q HN 1.070 nan 8.270 nan 0.000 0.475 80 S N 0.342 115.977 115.700 -0.109 0.000 4.137 80 S HA -0.422 4.047 4.470 -0.002 0.000 0.550 80 S C 1.120 175.671 174.600 -0.081 0.000 1.887 80 S CA 1.968 60.129 58.200 -0.066 0.000 4.230 80 S CB -1.509 61.680 63.200 -0.018 0.000 0.378 80 S HN 0.757 nan 8.310 nan 0.000 0.490 81 Y N 1.473 121.785 120.300 0.019 0.000 2.421 81 Y HA 0.313 4.862 4.550 -0.002 0.000 0.292 81 Y C 2.211 178.112 175.900 0.002 0.000 1.136 81 Y CA 0.810 58.920 58.100 0.017 0.000 1.255 81 Y CB -0.553 37.914 38.460 0.011 0.000 0.991 81 Y HN 0.491 nan 8.280 nan 0.000 0.552 82 K N 0.990 121.092 120.400 -0.498 0.000 2.217 82 K HA 0.209 4.528 4.320 -0.002 0.000 0.202 82 K C 1.264 177.805 176.600 -0.098 0.000 1.051 82 K CA 0.666 56.794 56.287 -0.265 0.000 0.952 82 K CB -0.330 31.954 32.500 -0.360 0.000 0.736 82 K HN 0.628 nan 8.250 nan 0.000 0.453 83 G N 0.666 109.416 108.800 -0.083 0.000 2.545 83 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.216 83 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.216 83 G C -0.855 174.021 174.900 -0.039 0.000 1.314 83 G CA -0.370 44.711 45.100 -0.032 0.000 0.906 83 G HN 0.246 nan 8.290 nan 0.000 0.563 84 S N 1.276 116.966 115.700 -0.016 0.000 2.502 84 S HA 0.775 5.244 4.470 -0.002 0.000 0.304 84 S C -2.777 171.823 174.600 0.000 0.000 1.097 84 S CA -1.127 57.067 58.200 -0.009 0.000 1.045 84 S CB 2.802 66.004 63.200 0.005 0.000 1.019 84 S HN 0.793 nan 8.310 nan 0.000 0.481 85 P HA 0.140 nan 4.420 nan 0.000 0.271 85 P C -0.970 176.347 177.300 0.028 0.000 1.216 85 P CA -0.248 62.857 63.100 0.009 0.000 0.771 85 P CB 0.472 32.175 31.700 0.004 0.000 0.864 86 M N 2.832 122.453 119.600 0.035 0.000 2.023 86 M HA 0.241 4.720 4.480 -0.002 0.000 0.325 86 M C -0.211 176.129 176.300 0.066 0.000 0.963 86 M CA -0.536 54.804 55.300 0.067 0.000 0.928 86 M CB 0.642 33.279 32.600 0.061 0.000 1.429 86 M HN 0.254 nan 8.290 nan 0.000 0.404 87 E N 5.504 125.747 120.200 0.072 0.000 2.105 87 E HA 0.345 4.694 4.350 -0.002 0.000 0.285 87 E C -1.296 175.358 176.600 0.091 0.000 1.055 87 E CA -0.351 56.086 56.400 0.062 0.000 0.843 87 E CB 0.813 30.538 29.700 0.041 0.000 1.067 87 E HN 0.756 nan 8.360 nan 0.000 0.398 88 I N 3.231 123.850 120.570 0.082 0.000 2.428 88 I HA 0.155 4.324 4.170 -0.002 0.000 0.296 88 I C -0.032 176.126 176.117 0.070 0.000 0.985 88 I CA -0.573 60.786 61.300 0.098 0.000 1.260 88 I CB 1.853 39.896 38.000 0.070 0.000 1.389 88 I HN 0.435 nan 8.210 nan 0.000 0.484 89 S N 6.675 122.420 115.700 0.075 0.000 2.442 89 S HA 0.527 4.996 4.470 -0.002 0.000 0.297 89 S C -0.294 174.334 174.600 0.046 0.000 1.131 89 S CA -0.648 57.583 58.200 0.051 0.000 1.092 89 S CB 0.768 63.994 63.200 0.044 0.000 0.998 89 S HN 0.311 nan 8.310 nan 0.000 0.478 90 L N 5.431 126.675 121.223 0.034 0.000 2.292 90 L HA 0.334 4.673 4.340 -0.002 0.000 0.284 90 L C -1.060 175.826 176.870 0.025 0.000 1.065 90 L CA -1.798 53.060 54.840 0.030 0.000 0.806 90 L CB 0.812 42.886 42.059 0.025 0.000 1.175 90 L HN 0.450 nan 8.230 nan 0.000 0.431 91 P HA -0.065 nan 4.420 nan 0.000 0.214 91 P C 0.365 177.675 177.300 0.017 0.000 1.162 91 P CA 1.262 64.375 63.100 0.021 0.000 0.879 91 P CB 0.493 32.206 31.700 0.022 0.000 0.786 92 I N -0.074 120.506 120.570 0.016 0.000 2.377 92 I HA 0.377 4.546 4.170 -0.002 0.000 0.293 92 I C 0.292 176.416 176.117 0.013 0.000 0.987 92 I CA -1.413 59.894 61.300 0.013 0.000 1.185 92 I CB 1.768 39.775 38.000 0.012 0.000 1.341 92 I HN -0.114 nan 8.210 nan 0.000 0.455 93 A N 7.382 130.208 122.820 0.011 0.000 2.488 93 A HA 0.413 4.732 4.320 -0.002 0.000 0.249 93 A C -0.184 177.406 177.584 0.010 0.000 1.083 93 A CA -0.234 51.809 52.037 0.011 0.000 0.768 93 A CB 0.168 19.174 19.000 0.009 0.000 1.017 93 A HN 0.541 nan 8.150 nan 0.000 0.496 94 L N 2.193 123.422 121.223 0.010 0.000 2.375 94 L HA 0.456 4.795 4.340 -0.002 0.000 0.271 94 L C 0.738 177.613 176.870 0.007 0.000 1.107 94 L CA 0.452 55.297 54.840 0.009 0.000 0.806 94 L CB 1.182 43.248 42.059 0.010 0.000 1.146 94 L HN 0.806 nan 8.230 nan 0.000 0.447 95 S N 0.719 116.423 115.700 0.006 0.000 2.751 95 S HA 0.449 4.918 4.470 -0.002 0.000 0.310 95 S C -0.576 174.026 174.600 0.003 0.000 1.128 95 S CA -0.896 57.307 58.200 0.004 0.000 0.931 95 S CB 1.548 64.749 63.200 0.003 0.000 1.177 95 S HN 0.359 nan 8.310 nan 0.000 0.530 96 K N 2.749 123.150 120.400 0.003 0.000 2.510 96 K HA -0.051 4.268 4.320 -0.002 0.000 0.272 96 K C 0.604 177.204 176.600 0.000 0.000 1.025 96 K CA 0.716 57.004 56.287 0.002 0.000 1.134 96 K CB -0.485 32.015 32.500 0.000 0.000 0.827 96 K HN 0.555 nan 8.250 nan 0.000 0.485 97 N N 1.118 119.818 118.700 0.001 0.000 2.857 97 N HA -0.254 4.485 4.740 -0.002 0.000 0.242 97 N C -0.836 174.673 175.510 -0.001 0.000 0.983 97 N CA 1.112 54.161 53.050 -0.001 0.000 0.934 97 N CB -0.608 37.876 38.487 -0.005 0.000 1.115 97 N HN 0.691 nan 8.380 nan 0.000 0.593 98 Q N 0.964 120.765 119.800 0.001 0.000 2.332 98 Q HA 0.219 4.558 4.340 -0.002 0.000 0.263 98 Q C 0.004 176.007 176.000 0.005 0.000 0.979 98 Q CA 0.513 56.317 55.803 0.002 0.000 0.885 98 Q CB 0.737 29.477 28.738 0.003 0.000 1.218 98 Q HN 0.226 nan 8.270 nan 0.000 0.405 99 E N 1.977 122.180 120.200 0.006 0.000 2.221 99 E HA 0.542 4.890 4.350 -0.002 0.000 0.268 99 E C -0.844 175.764 176.600 0.014 0.000 0.933 99 E CA -0.807 55.599 56.400 0.010 0.000 0.809 99 E CB 1.365 31.070 29.700 0.009 0.000 1.190 99 E HN 0.397 nan 8.360 nan 0.000 0.406 100 I N -1.478 119.104 120.570 0.020 0.000 2.769 100 I HA 0.473 4.642 4.170 -0.002 0.000 0.298 100 I C -0.883 175.253 176.117 0.032 0.000 1.128 100 I CA -1.218 60.096 61.300 0.023 0.000 1.031 100 I CB 1.515 39.529 38.000 0.022 0.000 1.235 100 I HN 0.299 nan 8.210 nan 0.000 0.423 101 V N 6.345 126.280 119.914 0.035 0.000 2.427 101 V HA 0.667 4.786 4.120 -0.002 0.000 0.286 101 V C -0.514 175.607 176.094 0.045 0.000 1.034 101 V CA -0.390 61.939 62.300 0.048 0.000 0.893 101 V CB 1.176 33.032 31.823 0.055 0.000 0.982 101 V HN 0.687 nan 8.190 nan 0.000 0.452 102 I N 5.262 125.860 120.570 0.047 0.000 2.498 102 I HA 0.502 4.671 4.170 -0.002 0.000 0.290 102 I C -0.741 175.400 176.117 0.040 0.000 1.032 102 I CA -0.645 60.676 61.300 0.036 0.000 1.073 102 I CB 2.082 40.097 38.000 0.025 0.000 1.251 102 I HN 0.652 nan 8.210 nan 0.000 0.426 103 E N 6.671 126.890 120.200 0.033 0.000 2.101 103 E HA 0.478 4.827 4.350 -0.002 0.000 0.260 103 E C -1.405 175.203 176.600 0.014 0.000 0.897 103 E CA -0.445 55.976 56.400 0.035 0.000 0.744 103 E CB 0.762 30.484 29.700 0.037 0.000 1.140 103 E HN 0.395 nan 8.360 nan 0.000 0.419 104 I N 3.416 124.004 120.570 0.030 0.000 2.304 104 I HA 0.211 4.380 4.170 -0.002 0.000 0.291 104 I C -0.127 176.040 176.117 0.083 0.000 1.018 104 I CA -0.124 61.188 61.300 0.019 0.000 1.260 104 I CB 1.805 39.817 38.000 0.019 0.000 1.390 104 I HN 0.369 nan 8.210 nan 0.000 0.475 105 S N 7.251 122.949 115.700 -0.003 0.000 2.465 105 S HA 0.606 5.075 4.470 -0.002 0.000 0.279 105 S C -0.422 174.171 174.600 -0.011 0.000 1.201 105 S CA -0.446 57.718 58.200 -0.060 0.000 1.053 105 S CB -0.055 63.096 63.200 -0.081 0.000 0.953 105 S HN 0.427 nan 8.310 nan 0.000 0.488 106 F N 0.611 120.523 119.950 -0.063 0.000 2.603 106 F HA 0.816 5.341 4.527 -0.002 0.000 0.317 106 F C -0.523 175.257 175.800 -0.033 0.000 1.066 106 F CA -1.222 56.745 58.000 -0.054 0.000 0.941 106 F CB 1.371 40.337 39.000 -0.056 0.000 1.291 106 F HN 0.399 nan 8.300 nan 0.000 0.472 107 E N 1.217 121.531 120.200 0.191 0.000 2.256 107 E HA 0.394 4.743 4.350 -0.002 0.000 0.268 107 E C -1.186 175.544 176.600 0.216 0.000 0.877 107 E CA -0.934 55.538 56.400 0.121 0.000 0.757 107 E CB 1.950 31.665 29.700 0.026 0.000 1.183 107 E HN 0.879 nan 8.360 nan 0.000 0.418 108 T N 0.895 115.588 114.554 0.230 0.000 2.909 108 T HA 0.296 4.644 4.350 -0.002 0.000 0.289 108 T C 0.437 175.200 174.700 0.106 0.000 1.005 108 T CA -0.776 61.431 62.100 0.180 0.000 1.084 108 T CB 1.613 70.609 68.868 0.213 0.000 0.975 108 T HN 0.254 nan 8.240 nan 0.000 0.509 109 S N 2.415 118.164 115.700 0.081 0.000 2.580 109 S HA 0.293 4.762 4.470 -0.002 0.000 0.274 109 S C -1.503 173.126 174.600 0.049 0.000 1.329 109 S CA -1.577 56.649 58.200 0.043 0.000 1.036 109 S CB 0.315 63.536 63.200 0.034 0.000 0.919 109 S HN 0.605 nan 8.310 nan 0.000 0.515 110 P HA 0.033 nan 4.420 nan 0.000 0.225 110 P C -0.018 177.300 177.300 0.030 0.000 1.148 110 P CA 1.040 64.088 63.100 -0.087 0.000 0.779 110 P CB 0.082 31.677 31.700 -0.174 0.000 0.780 111 K N -0.901 119.516 120.400 0.028 0.000 2.437 111 K HA 0.155 4.474 4.320 -0.002 0.000 0.205 111 K C 0.414 177.026 176.600 0.021 0.000 1.026 111 K CA -0.113 56.188 56.287 0.023 0.000 1.153 111 K CB -0.030 32.473 32.500 0.005 0.000 0.863 111 K HN -0.094 nan 8.250 nan 0.000 0.502 112 S N 1.273 117.004 115.700 0.052 0.000 2.596 112 S HA -0.059 4.409 4.470 -0.002 0.000 0.298 112 S C 1.268 175.830 174.600 -0.063 0.000 1.255 112 S CA -0.201 58.012 58.200 0.021 0.000 1.083 112 S CB 0.317 63.550 63.200 0.054 0.000 0.837 112 S HN 0.479 nan 8.310 nan 0.000 0.499 113 S N 4.091 119.745 115.700 -0.077 0.000 2.595 113 S HA 0.006 4.475 4.470 -0.002 0.000 0.235 113 S C 1.491 175.874 174.600 -0.361 0.000 0.974 113 S CA 0.443 58.517 58.200 -0.210 0.000 0.942 113 S CB -0.248 62.860 63.200 -0.152 0.000 0.766 113 S HN 0.881 nan 8.310 nan 0.000 0.536 114 A N 0.558 123.262 122.820 -0.193 0.000 2.169 114 A HA 0.568 4.887 4.320 -0.002 0.000 0.210 114 A C 0.664 178.162 177.584 -0.145 0.000 1.168 114 A CA -0.043 51.921 52.037 -0.121 0.000 0.813 114 A CB 0.021 19.016 19.000 -0.009 0.000 0.861 114 A HN 0.512 nan 8.150 nan 0.000 0.481 115 L N -0.449 120.621 121.223 -0.254 0.000 2.354 115 L HA 0.492 4.830 4.340 -0.002 0.000 0.269 115 L C -0.325 176.193 176.870 -0.587 0.000 1.005 115 L CA -0.533 54.053 54.840 -0.424 0.000 0.819 115 L CB 2.024 43.826 42.059 -0.428 0.000 1.311 115 L HN 0.244 nan 8.230 nan 0.000 0.423 116 Q N 1.489 120.769 119.800 -0.866 0.000 2.331 116 Q HA 0.342 4.681 4.340 -0.002 0.000 0.267 116 Q C -1.942 173.739 176.000 -0.532 0.000 1.006 116 Q CA -0.666 54.734 55.803 -0.671 0.000 0.818 116 Q CB 1.565 29.864 28.738 -0.730 0.000 1.276 116 Q HN 0.500 nan 8.270 nan 0.000 0.450 117 W N 5.198 126.417 121.300 -0.135 0.000 2.316 117 W HA 0.412 5.071 4.660 -0.002 0.000 0.308 117 W C -0.644 175.933 176.519 0.096 0.000 1.106 117 W CA -0.425 56.944 57.345 0.040 0.000 1.262 117 W CB 0.717 30.209 29.460 0.053 0.000 1.233 117 W HN 0.379 nan 8.180 nan 0.000 0.447 118 L N 4.273 125.717 121.223 0.369 0.000 2.295 118 L HA 0.459 4.797 4.340 -0.002 0.000 0.285 118 L C 0.977 177.995 176.870 0.246 0.000 1.035 118 L CA -0.928 54.073 54.840 0.268 0.000 0.806 118 L CB 1.034 43.230 42.059 0.229 0.000 1.214 118 L HN 0.439 nan 8.230 nan 0.000 0.426 119 T N -0.561 114.092 114.554 0.164 0.000 2.802 119 T HA 0.158 4.506 4.350 -0.002 0.000 0.305 119 T C -1.847 172.897 174.700 0.072 0.000 1.053 119 T CA -1.356 60.805 62.100 0.101 0.000 1.058 119 T CB 0.932 69.841 68.868 0.068 0.000 0.988 119 T HN 0.350 nan 8.240 nan 0.000 0.539 120 P HA -0.142 nan 4.420 nan 0.000 0.216 120 P C 1.560 178.879 177.300 0.031 0.000 1.150 120 P CA 1.079 64.192 63.100 0.021 0.000 0.843 120 P CB -0.036 31.648 31.700 -0.026 0.000 0.787 121 E N 0.004 120.220 120.200 0.026 0.000 2.338 121 E HA -0.174 4.175 4.350 -0.002 0.000 0.197 121 E C 1.421 178.045 176.600 0.039 0.000 1.007 121 E CA 0.889 57.304 56.400 0.026 0.000 0.849 121 E CB -0.802 28.909 29.700 0.019 0.000 0.774 121 E HN 0.453 nan 8.360 nan 0.000 0.506 122 Q N 1.218 121.050 119.800 0.054 0.000 2.403 122 Q HA 0.040 4.378 4.340 -0.002 0.000 0.203 122 Q C 0.704 176.731 176.000 0.044 0.000 0.932 122 Q CA 0.723 56.564 55.803 0.063 0.000 0.945 122 Q CB 0.526 29.317 28.738 0.088 0.000 1.045 122 Q HN 0.350 nan 8.270 nan 0.000 0.511 123 T N -4.438 110.142 114.554 0.042 0.000 2.919 123 T HA 0.340 4.689 4.350 -0.002 0.000 0.282 123 T C 1.092 175.809 174.700 0.028 0.000 1.020 123 T CA -0.601 61.514 62.100 0.024 0.000 0.994 123 T CB 1.700 70.617 68.868 0.082 0.000 1.180 123 T HN -0.173 nan 8.240 nan 0.000 0.566 124 S N 0.390 116.106 115.700 0.026 0.000 2.338 124 S HA 0.175 4.644 4.470 -0.002 0.000 0.218 124 S C 1.444 176.073 174.600 0.049 0.000 1.032 124 S CA 0.870 59.091 58.200 0.034 0.000 0.999 124 S CB -0.845 62.376 63.200 0.036 0.000 0.905 124 S HN 1.080 nan 8.310 nan 0.000 0.439 125 G N 2.110 110.956 108.800 0.076 0.000 2.448 125 G HA2 0.279 4.238 3.960 -0.002 0.000 0.309 125 G HA3 0.279 4.238 3.960 -0.002 0.000 0.309 125 G C 0.406 175.345 174.900 0.065 0.000 1.027 125 G CA -0.535 44.614 45.100 0.082 0.000 1.104 125 G HN 0.084 nan 8.290 nan 0.000 0.428 126 K N 1.809 122.226 120.400 0.029 0.000 2.585 126 K HA -0.032 4.287 4.320 -0.002 0.000 0.194 126 K C 1.345 177.925 176.600 -0.033 0.000 1.037 126 K CA 0.444 56.736 56.287 0.007 0.000 0.964 126 K CB 0.433 32.933 32.500 0.001 0.000 0.787 126 K HN 0.501 nan 8.250 nan 0.000 0.488 127 E N -0.171 119.989 120.200 -0.066 0.000 2.340 127 E HA 0.024 4.373 4.350 -0.002 0.000 0.194 127 E C 0.210 176.565 176.600 -0.409 0.000 0.996 127 E CA 0.507 56.766 56.400 -0.234 0.000 0.869 127 E CB 0.331 29.856 29.700 -0.293 0.000 0.835 127 E HN 0.345 nan 8.360 nan 0.000 0.493 128 H N -0.197 118.866 119.070 -0.011 0.000 2.690 128 H HA 0.306 4.861 4.556 -0.002 0.000 0.368 128 H C -2.114 173.166 175.328 -0.079 0.000 1.150 128 H CA -1.914 54.100 56.048 -0.055 0.000 1.174 128 H CB 2.151 31.897 29.762 -0.027 0.000 1.684 128 H HN -0.088 nan 8.280 nan 0.000 0.538 129 P HA 0.135 nan 4.420 nan 0.000 0.302 129 P C -1.015 176.271 177.300 -0.023 0.000 1.301 129 P CA -0.040 62.919 63.100 -0.234 0.000 0.745 129 P CB 1.495 32.685 31.700 -0.850 0.000 1.331 130 Y N -1.822 118.496 120.300 0.030 0.000 2.565 130 Y HA 0.535 5.084 4.550 -0.002 0.000 0.330 130 Y C -1.714 174.417 175.900 0.385 0.000 1.150 130 Y CA -0.947 57.299 58.100 0.244 0.000 1.055 130 Y CB 1.260 39.820 38.460 0.168 0.000 1.337 130 Y HN 0.346 nan 8.280 nan 0.000 0.457 131 L N 6.139 127.544 121.223 0.303 0.000 2.434 131 L HA 0.876 5.215 4.340 -0.002 0.000 0.260 131 L C -2.113 174.798 176.870 0.068 0.000 0.983 131 L CA -0.766 54.047 54.840 -0.046 0.000 0.820 131 L CB 1.952 43.684 42.059 -0.545 0.000 1.361 131 L HN 0.497 nan 8.230 nan 0.000 0.410 132 F N 1.046 120.957 119.950 -0.065 0.000 2.641 132 F HA 0.868 5.394 4.527 -0.002 0.000 0.308 132 F C -0.776 175.042 175.800 0.030 0.000 1.105 132 F CA -0.435 57.583 58.000 0.029 0.000 0.964 132 F CB 1.020 40.132 39.000 0.187 0.000 1.294 132 F HN 0.626 nan 8.300 nan 0.000 0.442 133 S N 1.451 117.355 115.700 0.340 0.000 2.690 133 S HA 0.745 5.214 4.470 -0.002 0.000 0.291 133 S C -0.828 174.045 174.600 0.455 0.000 1.138 133 S CA -0.545 57.784 58.200 0.216 0.000 1.013 133 S CB 1.836 65.077 63.200 0.067 0.000 1.053 133 S HN 0.966 nan 8.310 nan 0.000 0.539 134 Q N 0.454 120.439 119.800 0.309 0.000 2.961 134 Q HA 0.400 4.739 4.340 -0.002 0.000 0.223 134 Q C -0.773 175.335 176.000 0.180 0.000 0.859 134 Q CA -0.421 55.562 55.803 0.301 0.000 0.771 134 Q CB 0.211 29.204 28.738 0.426 0.000 1.389 134 Q HN 0.773 nan 8.270 nan 0.000 0.460 135 C N 1.864 121.238 119.300 0.122 0.000 2.512 135 C HA 0.151 4.610 4.460 -0.002 0.000 0.276 135 C C 1.041 176.093 174.990 0.103 0.000 1.368 135 C CA 0.134 59.233 59.018 0.135 0.000 1.755 135 C CB -0.231 27.555 27.740 0.077 0.000 2.008 135 C HN 0.772 nan 8.230 nan 0.000 0.511 136 Q N 0.278 120.097 119.800 0.032 0.000 2.337 136 Q HA 0.342 4.681 4.340 -0.002 0.000 0.270 136 Q C 0.843 176.642 176.000 -0.335 0.000 1.002 136 Q CA 0.223 55.887 55.803 -0.233 0.000 0.888 136 Q CB 0.934 29.496 28.738 -0.293 0.000 1.222 136 Q HN 0.508 nan 8.270 nan 0.000 0.400 137 A N 5.001 127.421 122.820 -0.666 0.000 1.862 137 A HA 0.052 4.371 4.320 -0.002 0.000 0.211 137 A C 1.132 178.346 177.584 -0.617 0.000 1.220 137 A CA 0.797 52.148 52.037 -1.143 0.000 0.616 137 A CB -0.021 17.879 19.000 -1.833 0.000 0.878 137 A HN 0.827 nan 8.150 nan 0.000 0.453 138 I N -4.416 115.779 120.570 -0.624 0.000 3.137 138 I HA 0.437 4.606 4.170 -0.002 0.000 0.343 138 I C -0.008 175.893 176.117 -0.360 0.000 1.394 138 I CA -0.332 60.777 61.300 -0.317 0.000 0.952 138 I CB 0.067 37.948 38.000 -0.199 0.000 1.921 138 I HN 0.146 nan 8.210 nan 0.000 0.530 139 H N -0.032 119.018 119.070 -0.035 0.000 2.755 139 H HA 0.180 4.735 4.556 -0.002 0.000 0.273 139 H C 1.805 177.119 175.328 -0.023 0.000 1.055 139 H CA -0.108 55.928 56.048 -0.021 0.000 1.191 139 H CB 0.630 30.381 29.762 -0.017 0.000 1.536 139 H HN 0.688 nan 8.280 nan 0.000 0.529 140 C N 2.104 121.443 119.300 0.064 0.000 2.425 140 C HA -0.118 4.341 4.460 -0.002 0.000 0.277 140 C C 2.936 177.899 174.990 -0.046 0.000 1.280 140 C CA 1.022 60.039 59.018 -0.002 0.000 1.744 140 C CB -0.666 27.066 27.740 -0.013 0.000 1.989 140 C HN 0.640 nan 8.230 nan 0.000 0.491 141 R N 1.060 121.545 120.500 -0.025 0.000 2.249 141 R HA -0.026 4.313 4.340 -0.002 0.000 0.230 141 R C 1.721 177.996 176.300 -0.042 0.000 1.121 141 R CA 1.661 57.733 56.100 -0.046 0.000 0.997 141 R CB -0.594 29.696 30.300 -0.018 0.000 0.867 141 R HN 0.504 nan 8.270 nan 0.000 0.465 142 A N 0.683 123.503 122.820 -0.001 0.000 2.251 142 A HA 0.236 4.555 4.320 -0.002 0.000 0.209 142 A C 1.748 179.316 177.584 -0.027 0.000 1.187 142 A CA 0.153 52.197 52.037 0.012 0.000 0.823 142 A CB 0.012 19.051 19.000 0.065 0.000 0.846 142 A HN 0.335 nan 8.150 nan 0.000 0.486 143 I N -1.191 119.326 120.570 -0.088 0.000 3.883 143 I HA 0.218 4.387 4.170 -0.002 0.000 0.305 143 I C -0.302 175.580 176.117 -0.392 0.000 1.247 143 I CA 0.260 61.477 61.300 -0.139 0.000 1.350 143 I CB 0.653 38.579 38.000 -0.123 0.000 1.194 143 I HN 0.353 nan 8.210 nan 0.000 0.441 144 L N -3.505 117.453 121.223 -0.441 0.000 2.794 144 L HA 0.609 4.948 4.340 -0.002 0.000 0.261 144 L C -3.257 173.381 176.870 -0.386 0.000 0.989 144 L CA -1.890 52.511 54.840 -0.732 0.000 0.900 144 L CB 0.330 41.799 42.059 -0.983 0.000 1.473 144 L HN -0.289 nan 8.230 nan 0.000 0.414 145 P HA 0.407 nan 4.420 nan 0.000 0.267 145 P C -0.813 176.405 177.300 -0.137 0.000 1.205 145 P CA -0.089 62.910 63.100 -0.168 0.000 0.765 145 P CB 0.413 32.038 31.700 -0.124 0.000 0.828 146 C N 0.685 119.932 119.300 -0.087 0.000 3.292 146 C HA 0.326 4.785 4.460 -0.002 0.000 0.338 146 C C -0.824 174.149 174.990 -0.029 0.000 1.323 146 C CA -0.969 58.011 59.018 -0.063 0.000 1.232 146 C CB 0.754 28.445 27.740 -0.082 0.000 1.517 146 C HN 0.455 nan 8.230 nan 0.000 0.470 147 Q N 1.160 120.951 119.800 -0.014 0.000 2.431 147 Q HA 0.174 4.513 4.340 -0.002 0.000 0.234 147 Q C -0.342 175.670 176.000 0.019 0.000 1.203 147 Q CA 0.313 56.119 55.803 0.004 0.000 0.902 147 Q CB 0.201 28.943 28.738 0.006 0.000 1.455 147 Q HN 0.603 nan 8.270 nan 0.000 0.515 148 D N 2.290 122.709 120.400 0.031 0.000 2.688 148 D HA 0.019 4.658 4.640 -0.002 0.000 0.228 148 D C -0.839 175.534 176.300 0.121 0.000 1.116 148 D CA 0.280 54.320 54.000 0.067 0.000 1.023 148 D CB 0.100 40.930 40.800 0.051 0.000 1.100 148 D HN 0.292 nan 8.370 nan 0.000 0.487 149 T N 0.180 114.792 114.554 0.097 0.000 2.909 149 T HA 0.415 4.764 4.350 -0.002 0.000 0.299 149 T C -2.210 172.501 174.700 0.018 0.000 1.073 149 T CA -1.809 60.331 62.100 0.067 0.000 0.999 149 T CB 2.033 70.910 68.868 0.015 0.000 1.098 149 T HN -0.103 nan 8.240 nan 0.000 0.477 150 P HA 0.032 nan 4.420 nan 0.000 0.237 150 P C 1.169 178.402 177.300 -0.113 0.000 1.178 150 P CA 0.477 63.498 63.100 -0.133 0.000 0.766 150 P CB -0.029 31.346 31.700 -0.541 0.000 0.876 151 S N -1.598 114.037 115.700 -0.108 0.000 2.607 151 S HA 0.077 4.546 4.470 -0.002 0.000 0.224 151 S C 0.752 175.331 174.600 -0.036 0.000 0.969 151 S CA -0.089 58.067 58.200 -0.073 0.000 0.927 151 S CB -0.744 62.419 63.200 -0.061 0.000 0.772 151 S HN -0.086 nan 8.310 nan 0.000 0.533 152 V N 1.681 121.581 119.914 -0.022 0.000 2.555 152 V HA 0.507 4.626 4.120 -0.002 0.000 0.302 152 V C -0.368 175.724 176.094 -0.002 0.000 1.038 152 V CA -0.784 61.513 62.300 -0.006 0.000 0.887 152 V CB 1.943 33.767 31.823 0.001 0.000 0.991 152 V HN 0.243 nan 8.190 nan 0.000 0.434 153 K N 4.950 125.354 120.400 0.007 0.000 2.375 153 K HA 0.890 5.209 4.320 -0.002 0.000 0.249 153 K C -1.487 175.131 176.600 0.029 0.000 0.942 153 K CA -0.771 55.527 56.287 0.018 0.000 0.806 153 K CB 2.732 35.251 32.500 0.032 0.000 1.227 153 K HN 0.626 nan 8.250 nan 0.000 0.430 154 L N -1.770 119.479 121.223 0.044 0.000 2.545 154 L HA 0.480 4.818 4.340 -0.002 0.000 0.258 154 L C -0.158 176.773 176.870 0.100 0.000 0.942 154 L CA -0.980 53.898 54.840 0.064 0.000 0.855 154 L CB 1.650 43.736 42.059 0.045 0.000 1.374 154 L HN 0.642 nan 8.230 nan 0.000 0.411 155 T N -0.725 113.908 114.554 0.132 0.000 2.868 155 T HA 0.657 5.006 4.350 -0.002 0.000 0.292 155 T C -0.505 174.243 174.700 0.079 0.000 1.028 155 T CA -0.040 62.153 62.100 0.155 0.000 1.059 155 T CB 0.964 69.965 68.868 0.222 0.000 0.991 155 T HN 0.996 nan 8.240 nan 0.000 0.531 156 Y N -1.757 118.482 120.300 -0.102 0.000 2.571 156 Y HA 0.719 5.268 4.550 -0.002 0.000 0.341 156 Y C -1.042 174.833 175.900 -0.042 0.000 1.076 156 Y CA -1.142 56.772 58.100 -0.309 0.000 1.029 156 Y CB 1.204 39.556 38.460 -0.180 0.000 1.308 156 Y HN 0.744 nan 8.280 nan 0.000 0.461 157 T N 2.499 117.139 114.554 0.144 0.000 2.876 157 T HA 0.888 5.237 4.350 -0.002 0.000 0.289 157 T C -1.095 173.873 174.700 0.447 0.000 1.014 157 T CA -0.404 61.848 62.100 0.253 0.000 0.986 157 T CB 1.424 70.466 68.868 0.291 0.000 1.021 157 T HN 1.051 nan 8.240 nan 0.000 0.458 158 A N 2.768 125.833 122.820 0.407 0.000 2.486 158 A HA 0.783 5.102 4.320 -0.002 0.000 0.300 158 A C -1.137 176.655 177.584 0.347 0.000 1.048 158 A CA -0.940 51.336 52.037 0.397 0.000 0.696 158 A CB 1.383 20.669 19.000 0.476 0.000 1.278 158 A HN 0.761 nan 8.150 nan 0.000 0.405 159 E N 1.263 121.609 120.200 0.244 0.000 2.256 159 E HA 0.601 4.950 4.350 -0.002 0.000 0.268 159 E C -1.670 175.030 176.600 0.167 0.000 0.877 159 E CA -0.885 55.630 56.400 0.192 0.000 0.757 159 E CB 2.031 31.812 29.700 0.135 0.000 1.183 159 E HN 0.804 nan 8.360 nan 0.000 0.418 160 V N 1.329 121.369 119.914 0.210 0.000 2.686 160 V HA 0.415 4.534 4.120 -0.002 0.000 0.306 160 V C -1.173 175.028 176.094 0.179 0.000 1.065 160 V CA -0.401 62.009 62.300 0.185 0.000 0.894 160 V CB 2.133 34.093 31.823 0.227 0.000 1.004 160 V HN 0.760 nan 8.190 nan 0.000 0.424 161 S N 6.042 121.810 115.700 0.114 0.000 2.475 161 S HA 0.747 5.216 4.470 -0.002 0.000 0.281 161 S C -0.309 174.370 174.600 0.133 0.000 1.198 161 S CA -0.334 57.929 58.200 0.105 0.000 1.063 161 S CB 1.203 64.436 63.200 0.056 0.000 0.972 161 S HN 1.398 nan 8.310 nan 0.000 0.486 162 V N 0.166 120.190 119.914 0.183 0.000 3.078 162 V HA 0.712 4.831 4.120 -0.002 0.000 0.311 162 V C -3.240 172.971 176.094 0.194 0.000 1.138 162 V CA -3.351 59.071 62.300 0.202 0.000 1.007 162 V CB 1.365 33.331 31.823 0.239 0.000 1.045 162 V HN 0.463 nan 8.190 nan 0.000 0.432 163 P HA 0.117 nan 4.420 nan 0.000 0.262 163 P C 0.414 177.801 177.300 0.145 0.000 1.182 163 P CA 0.163 63.364 63.100 0.167 0.000 0.761 163 P CB 0.282 32.099 31.700 0.194 0.000 0.795 164 K N 3.785 124.250 120.400 0.108 0.000 2.442 164 K HA -0.164 4.155 4.320 -0.002 0.000 0.198 164 K C 1.014 177.667 176.600 0.088 0.000 1.044 164 K CA 1.176 57.519 56.287 0.092 0.000 0.948 164 K CB -0.258 32.274 32.500 0.052 0.000 0.762 164 K HN 0.396 nan 8.250 nan 0.000 0.472 165 E N 1.325 121.563 120.200 0.063 0.000 2.481 165 E HA 0.015 4.364 4.350 -0.002 0.000 0.195 165 E C 0.644 177.183 176.600 -0.102 0.000 1.047 165 E CA 0.223 56.616 56.400 -0.012 0.000 0.867 165 E CB -0.125 29.577 29.700 0.004 0.000 0.858 165 E HN 0.383 nan 8.360 nan 0.000 0.513 166 L N 0.341 121.563 121.223 -0.002 0.000 2.299 166 L HA 0.554 4.893 4.340 -0.002 0.000 0.268 166 L C -0.228 176.679 176.870 0.062 0.000 1.012 166 L CA -1.355 53.476 54.840 -0.015 0.000 0.816 166 L CB 1.832 43.916 42.059 0.041 0.000 1.355 166 L HN -0.236 nan 8.230 nan 0.000 0.457 167 V N -0.050 119.820 119.914 -0.073 0.000 2.709 167 V HA 0.685 4.804 4.120 -0.002 0.000 0.308 167 V C -0.336 175.484 176.094 -0.457 0.000 1.062 167 V CA -0.654 61.456 62.300 -0.317 0.000 0.901 167 V CB 1.759 33.470 31.823 -0.186 0.000 1.003 167 V HN 0.827 nan 8.190 nan 0.000 0.425 168 A N 5.182 127.511 122.820 -0.817 0.000 2.324 168 A HA 0.967 5.286 4.320 -0.002 0.000 0.330 168 A C -0.982 176.433 177.584 -0.282 0.000 1.165 168 A CA -0.491 51.306 52.037 -0.399 0.000 0.813 168 A CB 0.889 19.832 19.000 -0.095 0.000 1.197 168 A HN 0.789 nan 8.150 nan 0.000 0.484 169 L N 1.865 122.871 121.223 -0.361 0.000 2.409 169 L HA 0.648 4.987 4.340 -0.002 0.000 0.262 169 L C -0.405 176.045 176.870 -0.701 0.000 0.992 169 L CA -0.281 54.262 54.840 -0.495 0.000 0.817 169 L CB 2.281 44.014 42.059 -0.542 0.000 1.350 169 L HN 0.757 nan 8.230 nan 0.000 0.411 170 M N 0.310 119.337 119.600 -0.954 0.000 2.704 170 M HA 0.303 4.782 4.480 -0.002 0.000 0.284 170 M C -0.049 176.079 176.300 -0.287 0.000 1.275 170 M CA -0.729 54.176 55.300 -0.657 0.000 0.811 170 M CB 2.496 34.541 32.600 -0.925 0.000 1.741 170 M HN 0.556 nan 8.290 nan 0.000 0.458 171 S N 0.400 116.022 115.700 -0.131 0.000 4.085 171 S HA 0.627 5.096 4.470 -0.002 0.000 0.189 171 S C -0.332 174.281 174.600 0.021 0.000 1.392 171 S CA -0.298 57.858 58.200 -0.073 0.000 0.972 171 S CB -0.989 62.145 63.200 -0.110 0.000 1.482 171 S HN 0.717 nan 8.310 nan 0.000 0.446 172 A N 2.000 124.818 122.820 -0.003 0.000 2.540 172 A HA 0.628 4.947 4.320 -0.002 0.000 0.291 172 A C -0.944 176.711 177.584 0.118 0.000 1.083 172 A CA -0.959 51.088 52.037 0.017 0.000 0.650 172 A CB 0.508 19.468 19.000 -0.068 0.000 1.292 172 A HN 0.385 nan 8.150 nan 0.000 0.435 173 I N 1.229 121.870 120.570 0.118 0.000 2.441 173 I HA 0.234 4.403 4.170 -0.002 0.000 0.287 173 I C 0.727 176.957 176.117 0.188 0.000 1.049 173 I CA 0.060 61.447 61.300 0.144 0.000 1.381 173 I CB 0.579 38.637 38.000 0.095 0.000 1.409 173 I HN 0.624 nan 8.210 nan 0.000 0.523 174 R N 3.813 124.422 120.500 0.181 0.000 2.401 174 R HA 0.015 4.354 4.340 -0.002 0.000 0.299 174 R C 0.519 176.794 176.300 -0.043 0.000 1.064 174 R CA -0.251 55.878 56.100 0.048 0.000 1.000 174 R CB 0.813 31.158 30.300 0.073 0.000 0.973 174 R HN 0.507 nan 8.270 nan 0.000 0.438 175 D N 1.213 121.518 120.400 -0.159 0.000 2.201 175 D HA 0.103 4.742 4.640 -0.002 0.000 0.209 175 D C 0.513 176.760 176.300 -0.089 0.000 0.961 175 D CA 1.173 55.117 54.000 -0.093 0.000 0.861 175 D CB 0.546 41.291 40.800 -0.090 0.000 0.997 175 D HN 0.715 nan 8.370 nan 0.000 0.486 176 G N -0.254 108.461 108.800 -0.141 0.000 2.350 176 G HA2 0.268 4.227 3.960 -0.002 0.000 0.304 176 G HA3 0.268 4.227 3.960 -0.002 0.000 0.304 176 G C -1.726 173.084 174.900 -0.150 0.000 1.421 176 G CA -0.462 44.580 45.100 -0.096 0.000 0.934 176 G HN 0.165 nan 8.290 nan 0.000 0.632 177 E N -0.952 119.149 120.200 -0.166 0.000 2.187 177 E HA 0.742 5.090 4.350 -0.002 0.000 0.268 177 E C -0.397 176.056 176.600 -0.245 0.000 0.896 177 E CA -0.743 55.449 56.400 -0.346 0.000 0.766 177 E CB 2.139 31.535 29.700 -0.505 0.000 1.142 177 E HN 0.851 nan 8.360 nan 0.000 0.408 178 T N -0.249 114.158 114.554 -0.245 0.000 2.900 178 T HA 0.483 4.831 4.350 -0.002 0.000 0.303 178 T C -2.886 171.731 174.700 -0.138 0.000 1.142 178 T CA -2.520 59.491 62.100 -0.149 0.000 1.007 178 T CB 1.473 70.283 68.868 -0.095 0.000 1.156 178 T HN 0.171 nan 8.240 nan 0.000 0.490 179 P HA 0.158 nan 4.420 nan 0.000 0.268 179 P C -0.204 177.068 177.300 -0.046 0.000 1.205 179 P CA -0.152 62.910 63.100 -0.064 0.000 0.771 179 P CB 0.349 32.024 31.700 -0.041 0.000 0.858 180 D N 4.083 124.464 120.400 -0.031 0.000 2.443 180 D HA -0.018 4.621 4.640 -0.002 0.000 0.239 180 D C -1.060 175.233 176.300 -0.010 0.000 1.136 180 D CA -1.230 52.761 54.000 -0.015 0.000 0.879 180 D CB 0.759 41.559 40.800 -0.000 0.000 1.195 180 D HN 0.238 nan 8.370 nan 0.000 0.443 181 P HA -0.055 nan 4.420 nan 0.000 0.223 181 P C 0.360 177.658 177.300 -0.003 0.000 1.151 181 P CA 0.767 63.864 63.100 -0.004 0.000 0.787 181 P CB 0.441 32.141 31.700 -0.001 0.000 0.788 182 E N 0.701 120.900 120.200 -0.002 0.000 2.411 182 E HA 0.043 4.392 4.350 -0.002 0.000 0.204 182 E C 0.028 176.629 176.600 0.002 0.000 1.059 182 E CA 0.148 56.547 56.400 -0.001 0.000 1.112 182 E CB -1.020 28.679 29.700 -0.003 0.000 1.168 182 E HN 0.411 nan 8.360 nan 0.000 0.445 183 D N -0.618 119.782 120.400 0.001 0.000 2.792 183 D HA -0.181 4.458 4.640 -0.002 0.000 0.231 183 D C -1.921 174.384 176.300 0.008 0.000 1.160 183 D CA 0.478 54.480 54.000 0.003 0.000 0.697 183 D CB -1.387 39.414 40.800 0.002 0.000 1.070 183 D HN 0.235 nan 8.370 nan 0.000 0.426 184 P HA 0.236 nan 4.420 nan 0.000 0.302 184 P C -0.072 177.242 177.300 0.023 0.000 1.307 184 P CA -0.672 62.440 63.100 0.020 0.000 0.754 184 P CB 0.663 32.378 31.700 0.025 0.000 1.298 185 S N -0.900 114.820 115.700 0.034 0.000 2.815 185 S HA 0.186 4.654 4.470 -0.002 0.000 0.254 185 S C 0.381 175.011 174.600 0.050 0.000 1.197 185 S CA -0.259 57.964 58.200 0.040 0.000 1.216 185 S CB -0.802 62.427 63.200 0.048 0.000 0.871 185 S HN 0.254 nan 8.310 nan 0.000 0.473 186 R N 1.132 121.657 120.500 0.041 0.000 2.670 186 R HA 0.469 4.807 4.340 -0.002 0.000 0.289 186 R C -0.556 175.754 176.300 0.017 0.000 0.965 186 R CA -0.795 55.336 56.100 0.052 0.000 0.899 186 R CB 1.682 32.017 30.300 0.060 0.000 1.173 186 R HN 0.134 nan 8.270 nan 0.000 0.456 187 K N 1.747 122.153 120.400 0.011 0.000 2.098 187 K HA 0.380 4.699 4.320 -0.002 0.000 0.261 187 K C -0.314 176.241 176.600 -0.075 0.000 0.987 187 K CA -0.527 55.695 56.287 -0.108 0.000 0.916 187 K CB 1.530 33.863 32.500 -0.278 0.000 1.039 187 K HN 0.467 nan 8.250 nan 0.000 0.455 188 I N 3.119 123.603 120.570 -0.143 0.000 2.428 188 I HA 0.191 4.360 4.170 -0.002 0.000 0.279 188 I C -1.209 174.844 176.117 -0.106 0.000 1.040 188 I CA -0.731 60.541 61.300 -0.048 0.000 1.171 188 I CB 0.154 38.142 38.000 -0.019 0.000 1.312 188 I HN 0.499 nan 8.210 nan 0.000 0.470 189 Y N 6.109 126.400 120.300 -0.015 0.000 2.411 189 Y HA 0.266 4.815 4.550 -0.002 0.000 0.333 189 Y C 0.184 175.932 175.900 -0.252 0.000 1.186 189 Y CA 0.181 58.195 58.100 -0.144 0.000 1.381 189 Y CB 0.794 39.210 38.460 -0.073 0.000 1.273 189 Y HN 0.435 nan 8.280 nan 0.000 0.546 190 K N 2.901 123.079 120.400 -0.370 0.000 2.259 190 K HA 0.648 4.967 4.320 -0.002 0.000 0.252 190 K C -1.691 174.493 176.600 -0.693 0.000 0.936 190 K CA -0.504 55.594 56.287 -0.315 0.000 0.810 190 K CB 1.542 33.961 32.500 -0.135 0.000 1.143 190 K HN 0.356 nan 8.250 nan 0.000 0.427 191 F N 1.711 121.716 119.950 0.093 0.000 2.601 191 F HA 0.570 5.096 4.527 -0.002 0.000 0.309 191 F C -0.659 175.134 175.800 -0.013 0.000 1.089 191 F CA -0.974 57.054 58.000 0.046 0.000 0.940 191 F CB 1.606 40.648 39.000 0.070 0.000 1.273 191 F HN 0.286 nan 8.300 nan 0.000 0.450 192 I N 2.237 122.863 120.570 0.092 0.000 2.607 192 I HA 0.470 4.639 4.170 -0.002 0.000 0.290 192 I C -1.814 174.208 176.117 -0.158 0.000 1.129 192 I CA -0.593 60.675 61.300 -0.053 0.000 1.042 192 I CB 1.899 39.894 38.000 -0.009 0.000 1.242 192 I HN 0.662 nan 8.210 nan 0.000 0.421 193 Q N 6.672 126.266 119.800 -0.344 0.000 2.363 193 Q HA 0.382 4.721 4.340 -0.002 0.000 0.265 193 Q C -0.688 175.235 176.000 -0.128 0.000 1.032 193 Q CA -0.363 55.270 55.803 -0.284 0.000 0.746 193 Q CB 1.745 30.137 28.738 -0.577 0.000 1.237 193 Q HN 0.661 nan 8.270 nan 0.000 0.475 194 K N 1.811 122.173 120.400 -0.063 0.000 2.314 194 K HA 0.159 4.478 4.320 -0.002 0.000 0.198 194 K C -0.058 176.492 176.600 -0.084 0.000 1.045 194 K CA 0.310 56.560 56.287 -0.062 0.000 0.988 194 K CB 0.647 33.099 32.500 -0.079 0.000 0.783 194 K HN 0.349 nan 8.250 nan 0.000 0.484 195 V N 3.591 123.461 119.914 -0.074 0.000 2.498 195 V HA 0.138 4.257 4.120 -0.002 0.000 0.279 195 V C -2.404 173.711 176.094 0.035 0.000 1.048 195 V CA -2.208 60.021 62.300 -0.118 0.000 0.967 195 V CB 0.966 32.581 31.823 -0.347 0.000 0.988 195 V HN 0.012 nan 8.190 nan 0.000 0.473 196 P HA 0.254 nan 4.420 nan 0.000 0.266 196 P C -0.527 176.859 177.300 0.143 0.000 1.215 196 P CA 0.290 63.430 63.100 0.068 0.000 0.763 196 P CB 0.168 31.880 31.700 0.020 0.000 0.806 197 I N 1.420 122.061 120.570 0.119 0.000 2.689 197 I HA 0.696 4.865 4.170 -0.002 0.000 0.299 197 I C -2.723 173.374 176.117 -0.033 0.000 1.059 197 I CA -3.546 57.793 61.300 0.064 0.000 1.055 197 I CB 2.706 40.737 38.000 0.053 0.000 1.243 197 I HN 0.057 nan 8.210 nan 0.000 0.425 198 P HA 0.015 nan 4.420 nan 0.000 0.269 198 P C 0.841 178.018 177.300 -0.204 0.000 1.215 198 P CA -0.265 62.746 63.100 -0.148 0.000 0.780 198 P CB 0.847 32.439 31.700 -0.180 0.000 0.898 199 C N 0.348 119.605 119.300 -0.071 0.000 2.456 199 C HA -0.066 4.392 4.460 -0.002 0.000 0.279 199 C C 2.596 177.553 174.990 -0.055 0.000 1.427 199 C CA 0.254 59.225 59.018 -0.077 0.000 1.778 199 C CB -2.523 25.195 27.740 -0.037 0.000 1.842 199 C HN 0.631 nan 8.230 nan 0.000 0.531 200 Y N 0.952 121.271 120.300 0.033 0.000 2.574 200 Y HA 0.246 4.794 4.550 -0.002 0.000 0.294 200 Y C 1.767 177.647 175.900 -0.033 0.000 1.142 200 Y CA 0.565 58.689 58.100 0.040 0.000 1.314 200 Y CB -0.898 37.677 38.460 0.193 0.000 0.991 200 Y HN 0.266 nan 8.280 nan 0.000 0.555 201 L N 0.879 121.830 121.223 -0.453 0.000 2.592 201 L HA 0.207 4.546 4.340 -0.002 0.000 0.227 201 L C 0.384 177.105 176.870 -0.250 0.000 1.127 201 L CA -0.127 54.482 54.840 -0.385 0.000 0.884 201 L CB -0.033 41.725 42.059 -0.500 0.000 1.065 201 L HN 0.167 nan 8.230 nan 0.000 0.457 202 I N 1.177 121.608 120.570 -0.232 0.000 2.517 202 I HA 0.172 4.341 4.170 -0.002 0.000 0.285 202 I C 0.412 176.387 176.117 -0.237 0.000 1.106 202 I CA 0.107 61.232 61.300 -0.292 0.000 1.402 202 I CB 0.688 38.444 38.000 -0.407 0.000 1.399 202 I HN 0.027 nan 8.210 nan 0.000 0.535 203 A N 7.388 130.067 122.820 -0.235 0.000 2.449 203 A HA 0.847 5.166 4.320 -0.002 0.000 0.302 203 A C -1.453 176.051 177.584 -0.133 0.000 1.048 203 A CA -0.491 51.421 52.037 -0.209 0.000 0.708 203 A CB 1.886 20.621 19.000 -0.442 0.000 1.274 203 A HN 0.565 nan 8.150 nan 0.000 0.410 204 L N 2.251 123.458 121.223 -0.026 0.000 2.470 204 L HA 0.803 5.142 4.340 -0.002 0.000 0.268 204 L C -1.490 175.393 176.870 0.022 0.000 0.964 204 L CA -0.552 54.248 54.840 -0.067 0.000 0.839 204 L CB 1.912 43.895 42.059 -0.125 0.000 1.276 204 L HN 0.923 nan 8.230 nan 0.000 0.403 205 V N 5.961 125.828 119.914 -0.078 0.000 2.656 205 V HA 0.848 4.967 4.120 -0.002 0.000 0.307 205 V C -1.499 174.429 176.094 -0.277 0.000 1.051 205 V CA -0.322 61.881 62.300 -0.162 0.000 0.893 205 V CB 2.277 33.932 31.823 -0.279 0.000 0.999 205 V HN 0.590 nan 8.190 nan 0.000 0.426 206 V N 6.421 126.144 119.914 -0.317 0.000 2.524 206 V HA 0.988 5.107 4.120 -0.002 0.000 0.297 206 V C 0.378 176.287 176.094 -0.309 0.000 1.035 206 V CA 0.485 62.642 62.300 -0.238 0.000 0.867 206 V CB 0.936 32.698 31.823 -0.102 0.000 1.004 206 V HN 1.306 nan 8.190 nan 0.000 0.426 207 G N 2.839 111.428 108.800 -0.352 0.000 2.489 207 G HA2 0.598 4.557 3.960 -0.002 0.000 0.305 207 G HA3 0.598 4.557 3.960 -0.002 0.000 0.305 207 G C -0.676 174.129 174.900 -0.159 0.000 1.311 207 G CA -0.081 44.812 45.100 -0.346 0.000 0.813 207 G HN 0.993 nan 8.290 nan 0.000 0.480 208 A N 0.444 123.236 122.820 -0.046 0.000 3.048 208 A HA 0.564 4.883 4.320 -0.002 0.000 0.264 208 A C 0.444 178.062 177.584 0.056 0.000 1.796 208 A CA 0.032 52.047 52.037 -0.037 0.000 1.445 208 A CB -1.177 17.825 19.000 0.004 0.000 1.074 208 A HN 0.478 nan 8.150 nan 0.000 0.621 209 L N 0.438 121.692 121.223 0.052 0.000 2.375 209 L HA 0.495 4.834 4.340 -0.002 0.000 0.271 209 L C 0.522 177.530 176.870 0.231 0.000 1.107 209 L CA -0.229 54.711 54.840 0.167 0.000 0.806 209 L CB 1.227 43.382 42.059 0.160 0.000 1.146 209 L HN 0.661 nan 8.230 nan 0.000 0.447 210 E N 1.138 121.475 120.200 0.229 0.000 2.290 210 E HA 0.362 4.710 4.350 -0.002 0.000 0.274 210 E C -1.265 175.261 176.600 -0.123 0.000 0.889 210 E CA -0.489 55.959 56.400 0.079 0.000 0.760 210 E CB 1.902 31.627 29.700 0.040 0.000 1.206 210 E HN 0.631 nan 8.360 nan 0.000 0.419 211 S N 3.576 118.983 115.700 -0.488 0.000 2.722 211 S HA 0.804 5.273 4.470 -0.002 0.000 0.292 211 S C -0.397 173.899 174.600 -0.508 0.000 1.135 211 S CA -0.869 56.739 58.200 -0.987 0.000 1.003 211 S CB 1.913 63.861 63.200 -2.086 0.000 1.067 211 S HN 0.535 nan 8.310 nan 0.000 0.546 212 R N 0.431 120.657 120.500 -0.457 0.000 2.560 212 R HA 0.286 4.625 4.340 -0.002 0.000 0.267 212 R C -1.588 174.610 176.300 -0.170 0.000 1.150 212 R CA -0.183 55.781 56.100 -0.226 0.000 0.997 212 R CB 1.522 31.747 30.300 -0.126 0.000 1.250 212 R HN 0.890 nan 8.270 nan 0.000 0.433 213 Q N 4.455 124.192 119.800 -0.105 0.000 2.288 213 Q HA 0.351 4.690 4.340 -0.002 0.000 0.254 213 Q C 0.319 176.320 176.000 0.001 0.000 0.932 213 Q CA -0.052 55.727 55.803 -0.041 0.000 0.902 213 Q CB 0.818 29.546 28.738 -0.016 0.000 1.203 213 Q HN 0.785 nan 8.270 nan 0.000 0.415 214 I N -0.120 120.471 120.570 0.035 0.000 4.338 214 I HA 0.581 4.750 4.170 -0.002 0.000 0.329 214 I C 0.365 176.522 176.117 0.067 0.000 1.378 214 I CA -0.401 60.933 61.300 0.057 0.000 1.170 214 I CB 1.137 39.189 38.000 0.087 0.000 1.206 214 I HN 0.500 nan 8.210 nan 0.000 0.432 215 G N 1.319 110.160 108.800 0.069 0.000 2.649 215 G HA2 0.459 4.418 3.960 -0.002 0.000 0.290 215 G HA3 0.459 4.418 3.960 -0.002 0.000 0.290 215 G C -2.665 172.276 174.900 0.069 0.000 1.426 215 G CA -0.626 44.516 45.100 0.069 0.000 0.794 215 G HN -0.244 nan 8.290 nan 0.000 0.483 216 P HA -0.069 nan 4.420 nan 0.000 0.218 216 P C 0.900 178.252 177.300 0.087 0.000 1.149 216 P CA 0.996 64.136 63.100 0.067 0.000 0.817 216 P CB 0.221 31.956 31.700 0.058 0.000 0.785 217 R N -1.772 118.788 120.500 0.100 0.000 2.629 217 R HA 0.390 4.729 4.340 -0.002 0.000 0.386 217 R C -0.448 175.952 176.300 0.166 0.000 1.071 217 R CA -0.238 55.943 56.100 0.135 0.000 1.104 217 R CB -0.128 30.253 30.300 0.135 0.000 1.370 217 R HN -0.148 nan 8.270 nan 0.000 0.574 218 T N 1.628 116.270 114.554 0.146 0.000 2.937 218 T HA 0.458 4.807 4.350 -0.002 0.000 0.297 218 T C -1.260 173.510 174.700 0.118 0.000 0.991 218 T CA -0.542 61.655 62.100 0.162 0.000 0.990 218 T CB 1.803 70.785 68.868 0.190 0.000 0.991 218 T HN -0.043 nan 8.240 nan 0.000 0.440 219 L N 3.081 124.382 121.223 0.129 0.000 2.346 219 L HA 0.643 4.982 4.340 -0.002 0.000 0.274 219 L C -0.234 176.644 176.870 0.013 0.000 1.007 219 L CA -0.795 54.047 54.840 0.003 0.000 0.818 219 L CB 1.911 43.920 42.059 -0.083 0.000 1.284 219 L HN 0.397 nan 8.230 nan 0.000 0.424 220 V N 1.466 121.333 119.914 -0.077 0.000 2.432 220 V HA 0.313 4.431 4.120 -0.002 0.000 0.275 220 V C -0.955 175.060 176.094 -0.131 0.000 1.043 220 V CA -0.545 61.772 62.300 0.029 0.000 0.925 220 V CB 0.812 32.707 31.823 0.119 0.000 0.985 220 V HN 0.631 nan 8.190 nan 0.000 0.466 221 W N 3.617 124.933 121.300 0.026 0.000 2.475 221 W HA 0.715 5.374 4.660 -0.002 0.000 0.317 221 W C 0.331 176.850 176.519 0.001 0.000 1.046 221 W CA -0.149 57.197 57.345 0.002 0.000 1.215 221 W CB 1.878 31.316 29.460 -0.037 0.000 1.335 221 W HN 0.714 nan 8.180 nan 0.000 0.471 222 S N 0.283 116.112 115.700 0.215 0.000 2.636 222 S HA 0.426 4.895 4.470 -0.002 0.000 0.268 222 S C -0.806 173.885 174.600 0.152 0.000 1.159 222 S CA -1.306 56.989 58.200 0.159 0.000 0.815 222 S CB 1.375 64.641 63.200 0.108 0.000 1.130 222 S HN 0.467 nan 8.310 nan 0.000 0.471 223 E N 0.831 121.119 120.200 0.145 0.000 2.422 223 E HA 0.076 4.425 4.350 -0.002 0.000 0.260 223 E C 0.831 177.481 176.600 0.084 0.000 1.108 223 E CA -0.269 56.209 56.400 0.129 0.000 0.943 223 E CB 0.517 30.290 29.700 0.123 0.000 0.961 223 E HN 0.678 nan 8.360 nan 0.000 0.443 224 K N 1.807 122.251 120.400 0.074 0.000 2.074 224 K HA -0.215 4.104 4.320 -0.002 0.000 0.209 224 K C 1.509 178.131 176.600 0.036 0.000 1.048 224 K CA 1.804 58.120 56.287 0.049 0.000 0.926 224 K CB 0.105 32.635 32.500 0.050 0.000 0.713 224 K HN 0.448 nan 8.250 nan 0.000 0.444 225 E N -0.070 120.154 120.200 0.039 0.000 2.427 225 E HA -0.169 4.180 4.350 -0.002 0.000 0.196 225 E C 1.358 177.971 176.600 0.021 0.000 1.028 225 E CA 0.891 57.307 56.400 0.026 0.000 0.864 225 E CB 0.086 29.802 29.700 0.026 0.000 0.813 225 E HN 0.424 nan 8.360 nan 0.000 0.514 226 Q N 0.335 120.153 119.800 0.029 0.000 2.378 226 Q HA 0.115 4.454 4.340 -0.002 0.000 0.216 226 Q C 2.032 178.047 176.000 0.025 0.000 0.892 226 Q CA 0.203 56.022 55.803 0.026 0.000 0.931 226 Q CB 0.531 29.292 28.738 0.038 0.000 1.086 226 Q HN 0.150 nan 8.270 nan 0.000 0.528 227 V N 0.830 120.760 119.914 0.026 0.000 2.392 227 V HA -0.285 3.834 4.120 -0.002 0.000 0.249 227 V C 1.602 177.701 176.094 0.008 0.000 1.059 227 V CA 1.923 64.233 62.300 0.017 0.000 1.051 227 V CB 0.033 31.853 31.823 -0.004 0.000 0.658 227 V HN 0.332 nan 8.190 nan 0.000 0.455 228 E N 0.007 120.209 120.200 0.003 0.000 2.072 228 E HA -0.210 4.139 4.350 -0.002 0.000 0.190 228 E C 2.178 178.784 176.600 0.009 0.000 0.982 228 E CA 1.499 57.901 56.400 0.003 0.000 0.803 228 E CB -0.369 29.327 29.700 -0.008 0.000 0.755 228 E HN 0.644 nan 8.360 nan 0.000 0.453 229 K N 0.718 121.115 120.400 -0.006 0.000 2.148 229 K HA -0.037 4.282 4.320 -0.002 0.000 0.204 229 K C 2.198 178.770 176.600 -0.046 0.000 1.050 229 K CA 1.125 57.405 56.287 -0.011 0.000 0.942 229 K CB 0.156 32.640 32.500 -0.026 0.000 0.724 229 K HN -0.073 nan 8.250 nan 0.000 0.446 230 S N 0.608 116.260 115.700 -0.081 0.000 2.371 230 S HA -0.078 4.390 4.470 -0.002 0.000 0.224 230 S C 2.039 176.541 174.600 -0.163 0.000 1.029 230 S CA 0.998 59.067 58.200 -0.218 0.000 0.978 230 S CB -0.169 63.049 63.200 0.031 0.000 0.833 230 S HN 0.483 nan 8.310 nan 0.000 0.466 231 A N 0.543 123.364 122.820 0.001 0.000 1.978 231 A HA -0.151 4.168 4.320 -0.002 0.000 0.220 231 A C 1.949 179.557 177.584 0.041 0.000 1.170 231 A CA 1.616 53.682 52.037 0.048 0.000 0.636 231 A CB -0.797 18.228 19.000 0.042 0.000 0.810 231 A HN 0.626 nan 8.150 nan 0.000 0.448 232 Y N 0.146 120.394 120.300 -0.087 0.000 2.243 232 Y HA -0.030 4.519 4.550 -0.002 0.000 0.293 232 Y C 2.227 178.056 175.900 -0.118 0.000 1.124 232 Y CA 1.928 59.982 58.100 -0.076 0.000 1.159 232 Y CB -0.257 38.158 38.460 -0.075 0.000 1.008 232 Y HN 0.358 nan 8.280 nan 0.000 0.527 233 E N -0.181 119.816 120.200 -0.338 0.000 2.153 233 E HA -0.136 4.213 4.350 -0.002 0.000 0.194 233 E C 0.584 176.952 176.600 -0.386 0.000 0.988 233 E CA 1.382 57.474 56.400 -0.514 0.000 0.811 233 E CB -0.294 28.929 29.700 -0.794 0.000 0.746 233 E HN 0.448 nan 8.360 nan 0.000 0.466 234 F N -0.182 119.753 119.950 -0.025 0.000 2.772 234 F HA 0.266 4.792 4.527 -0.002 0.000 0.302 234 F C 1.743 177.548 175.800 0.008 0.000 1.136 234 F CA 0.053 58.068 58.000 0.025 0.000 1.322 234 F CB -0.365 38.682 39.000 0.078 0.000 0.967 234 F HN -0.015 nan 8.300 nan 0.000 0.513 235 S N -0.191 115.536 115.700 0.046 0.000 2.383 235 S HA -0.243 4.226 4.470 -0.002 0.000 0.229 235 S C 1.459 176.096 174.600 0.062 0.000 1.030 235 S CA 1.427 59.642 58.200 0.025 0.000 1.002 235 S CB -0.543 62.611 63.200 -0.077 0.000 0.829 235 S HN 0.545 nan 8.310 nan 0.000 0.467 236 E N 0.990 121.234 120.200 0.072 0.000 2.515 236 E HA -0.017 4.331 4.350 -0.002 0.000 0.201 236 E C 1.527 178.178 176.600 0.085 0.000 1.071 236 E CA 0.850 57.294 56.400 0.075 0.000 0.880 236 E CB -0.516 29.245 29.700 0.101 0.000 0.828 236 E HN 0.587 nan 8.360 nan 0.000 0.540 237 T N 1.169 115.795 114.554 0.119 0.000 2.720 237 T HA -0.225 4.124 4.350 -0.002 0.000 0.268 237 T C 1.828 176.557 174.700 0.047 0.000 1.037 237 T CA 1.729 63.898 62.100 0.116 0.000 1.144 237 T CB -0.106 68.876 68.868 0.189 0.000 0.864 237 T HN 0.202 nan 8.240 nan 0.000 0.444 238 E N 1.494 121.723 120.200 0.048 0.000 2.152 238 E HA -0.083 4.266 4.350 -0.002 0.000 0.192 238 E C 2.295 178.893 176.600 -0.003 0.000 0.983 238 E CA 1.415 57.825 56.400 0.015 0.000 0.818 238 E CB -0.351 29.369 29.700 0.032 0.000 0.758 238 E HN 0.541 nan 8.360 nan 0.000 0.467 239 S N -0.410 115.293 115.700 0.004 0.000 2.423 239 S HA -0.140 4.329 4.470 -0.002 0.000 0.231 239 S C 2.040 176.626 174.600 -0.023 0.000 1.014 239 S CA 1.165 59.358 58.200 -0.011 0.000 0.965 239 S CB -0.325 62.865 63.200 -0.017 0.000 0.785 239 S HN 0.283 nan 8.310 nan 0.000 0.495 240 M N 0.650 120.240 119.600 -0.016 0.000 2.236 240 M HA 0.147 4.626 4.480 -0.002 0.000 0.266 240 M C 2.142 178.419 176.300 -0.038 0.000 1.070 240 M CA 1.016 56.305 55.300 -0.019 0.000 1.137 240 M CB -0.535 32.071 32.600 0.010 0.000 1.378 240 M HN 0.294 nan 8.290 nan 0.000 0.426 241 L N 0.154 121.335 121.223 -0.070 0.000 2.042 241 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 241 L C 2.500 179.367 176.870 -0.005 0.000 1.076 241 L CA 1.460 56.249 54.840 -0.086 0.000 0.749 241 L CB -0.522 41.423 42.059 -0.191 0.000 0.893 241 L HN 0.265 nan 8.230 nan 0.000 0.432 242 K N 0.023 120.414 120.400 -0.014 0.000 2.057 242 K HA -0.135 4.183 4.320 -0.002 0.000 0.207 242 K C 2.055 178.643 176.600 -0.020 0.000 1.049 242 K CA 1.323 57.611 56.287 0.001 0.000 0.931 242 K CB -0.170 32.329 32.500 -0.003 0.000 0.714 242 K HN 0.276 nan 8.250 nan 0.000 0.440 243 I N 0.909 121.456 120.570 -0.039 0.000 2.226 243 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 243 I C 2.514 178.560 176.117 -0.119 0.000 1.100 243 I CA 1.019 62.282 61.300 -0.062 0.000 1.374 243 I CB -0.428 37.542 38.000 -0.051 0.000 1.057 243 I HN 0.124 nan 8.210 nan 0.000 0.413 244 A N 0.603 123.342 122.820 -0.134 0.000 1.902 244 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 244 A C 2.230 179.449 177.584 -0.609 0.000 1.181 244 A CA 1.723 53.553 52.037 -0.344 0.000 0.623 244 A CB -0.583 18.318 19.000 -0.165 0.000 0.818 244 A HN 0.449 nan 8.150 nan 0.000 0.443 245 E N -0.713 119.364 120.200 -0.206 0.000 2.110 245 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 245 E C 1.727 178.249 176.600 -0.130 0.000 0.988 245 E CA 1.171 57.547 56.400 -0.040 0.000 0.804 245 E CB -0.191 29.622 29.700 0.188 0.000 0.745 245 E HN 0.702 nan 8.360 nan 0.000 0.458 246 D N 0.183 120.513 120.400 -0.117 0.000 2.144 246 D HA -0.158 4.481 4.640 -0.002 0.000 0.199 246 D C 1.692 177.901 176.300 -0.153 0.000 0.984 246 D CA 0.826 54.767 54.000 -0.099 0.000 0.834 246 D CB 0.140 40.898 40.800 -0.071 0.000 0.955 246 D HN 0.001 nan 8.370 nan 0.000 0.465 247 L N -0.411 120.671 121.223 -0.235 0.000 2.095 247 L HA 0.242 4.581 4.340 -0.002 0.000 0.204 247 L C 2.466 179.142 176.870 -0.323 0.000 1.080 247 L CA 1.754 56.446 54.840 -0.247 0.000 0.759 247 L CB -1.032 40.881 42.059 -0.244 0.000 0.914 247 L HN 0.237 nan 8.230 nan 0.000 0.439 248 G N -2.260 106.186 108.800 -0.591 0.000 2.833 248 G HA2 0.455 4.414 3.960 -0.002 0.000 0.210 248 G HA3 0.455 4.414 3.960 -0.002 0.000 0.210 248 G C 0.725 175.387 174.900 -0.396 0.000 1.139 248 G CA 0.578 45.215 45.100 -0.771 0.000 0.771 248 G HN 0.651 nan 8.290 nan 0.000 0.535 249 G N 0.134 108.811 108.800 -0.205 0.000 2.526 249 G HA2 -0.013 3.945 3.960 -0.002 0.000 0.250 249 G HA3 -0.013 3.945 3.960 -0.002 0.000 0.250 249 G C -2.961 172.132 174.900 0.321 0.000 1.289 249 G CA -0.466 44.670 45.100 0.060 0.000 0.947 249 G HN 0.253 nan 8.290 nan 0.000 0.517 250 P HA 0.275 nan 4.420 nan 0.000 0.271 250 P C -0.865 176.690 177.300 0.425 0.000 1.216 250 P CA 0.137 63.427 63.100 0.317 0.000 0.771 250 P CB 0.540 32.330 31.700 0.150 0.000 0.864 251 Y N 4.372 124.855 120.300 0.306 0.000 2.531 251 Y HA 0.164 4.713 4.550 -0.002 0.000 0.347 251 Y C 1.199 177.068 175.900 -0.052 0.000 1.024 251 Y CA 0.026 58.168 58.100 0.069 0.000 1.306 251 Y CB 0.406 38.966 38.460 0.167 0.000 1.149 251 Y HN 0.205 nan 8.280 nan 0.000 0.527 252 V N 2.569 122.086 119.914 -0.661 0.000 3.647 252 V HA 0.049 4.168 4.120 -0.002 0.000 0.279 252 V C 0.618 176.275 176.094 -0.729 0.000 1.314 252 V CA 0.069 61.996 62.300 -0.620 0.000 1.125 252 V CB -0.779 30.642 31.823 -0.669 0.000 0.907 252 V HN 0.847 nan 8.190 nan 0.000 0.434 253 W N 1.277 122.175 121.300 -0.670 0.000 3.197 253 W HA 0.631 5.290 4.660 -0.002 0.000 0.274 253 W C 1.893 178.357 176.519 -0.090 0.000 1.297 253 W CA 0.803 57.895 57.345 -0.421 0.000 1.662 253 W CB 0.162 29.272 29.460 -0.584 0.000 1.106 253 W HN 0.503 nan 8.180 nan 0.000 0.663 254 G N 0.637 109.558 108.800 0.201 0.000 4.951 254 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.295 254 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.295 254 G C 0.229 175.374 174.900 0.408 0.000 1.540 254 G CA 0.347 45.605 45.100 0.263 0.000 1.044 254 G HN 0.262 nan 8.290 nan 0.000 0.731 255 Q N -0.262 119.762 119.800 0.373 0.000 2.214 255 Q HA 0.688 5.027 4.340 -0.002 0.000 0.251 255 Q C -1.242 175.034 176.000 0.460 0.000 0.936 255 Q CA -0.886 55.125 55.803 0.348 0.000 0.894 255 Q CB 1.230 30.114 28.738 0.243 0.000 1.252 255 Q HN 0.748 nan 8.270 nan 0.000 0.448 256 Y N 2.924 123.346 120.300 0.204 0.000 2.749 256 Y HA 0.346 4.895 4.550 -0.002 0.000 0.343 256 Y C -1.417 174.564 175.900 0.135 0.000 1.015 256 Y CA -0.847 57.343 58.100 0.151 0.000 1.270 256 Y CB 0.651 39.089 38.460 -0.037 0.000 1.097 256 Y HN 0.695 nan 8.280 nan 0.000 0.571 257 D N 3.856 124.183 120.400 -0.122 0.000 2.348 257 D HA 0.464 5.102 4.640 -0.002 0.000 0.249 257 D C -0.740 175.434 176.300 -0.209 0.000 1.110 257 D CA -0.003 53.990 54.000 -0.011 0.000 0.967 257 D CB 1.729 42.655 40.800 0.209 0.000 1.139 257 D HN 0.516 nan 8.370 nan 0.000 0.466 258 L N 1.302 122.531 121.223 0.009 0.000 2.362 258 L HA 0.413 4.751 4.340 -0.002 0.000 0.275 258 L C -0.957 175.979 176.870 0.109 0.000 0.998 258 L CA -1.036 53.784 54.840 -0.034 0.000 0.820 258 L CB 1.844 43.867 42.059 -0.059 0.000 1.270 258 L HN 0.086 nan 8.230 nan 0.000 0.415 259 L N 4.607 125.827 121.223 -0.006 0.000 2.316 259 L HA 0.503 4.842 4.340 -0.002 0.000 0.280 259 L C -0.710 176.055 176.870 -0.176 0.000 1.006 259 L CA -0.296 54.492 54.840 -0.087 0.000 0.836 259 L CB 1.677 43.508 42.059 -0.380 0.000 1.221 259 L HN 0.264 nan 8.230 nan 0.000 0.418 260 V N 6.689 126.582 119.914 -0.035 0.000 2.389 260 V HA 0.284 4.403 4.120 -0.002 0.000 0.264 260 V C 0.508 176.522 176.094 -0.133 0.000 1.049 260 V CA -0.306 61.979 62.300 -0.025 0.000 0.932 260 V CB 0.593 32.500 31.823 0.139 0.000 1.011 260 V HN 0.634 nan 8.190 nan 0.000 0.475 261 L N 7.424 128.466 121.223 -0.301 0.000 2.469 261 L HA 0.518 4.857 4.340 -0.002 0.000 0.253 261 L C -2.057 174.642 176.870 -0.286 0.000 1.143 261 L CA -1.608 52.987 54.840 -0.408 0.000 0.804 261 L CB 0.329 41.899 42.059 -0.814 0.000 1.214 261 L HN 0.387 nan 8.230 nan 0.000 0.476 262 P HA 0.079 nan 4.420 nan 0.000 0.269 262 P C -2.151 175.109 177.300 -0.066 0.000 1.215 262 P CA -0.947 62.015 63.100 -0.230 0.000 0.780 262 P CB -0.033 31.494 31.700 -0.288 0.000 0.898 263 P HA -0.195 nan 4.420 nan 0.000 0.219 263 P C 1.036 178.383 177.300 0.079 0.000 1.144 263 P CA 1.664 64.792 63.100 0.046 0.000 0.806 263 P CB -0.304 31.423 31.700 0.045 0.000 0.771 264 S N -2.627 113.142 115.700 0.114 0.000 2.593 264 S HA 0.036 4.505 4.470 -0.002 0.000 0.217 264 S C 0.460 175.179 174.600 0.200 0.000 0.966 264 S CA -0.599 57.701 58.200 0.167 0.000 0.914 264 S CB -1.193 62.152 63.200 0.243 0.000 0.776 264 S HN -0.067 nan 8.310 nan 0.000 0.523 265 F N 4.968 124.872 119.950 -0.077 0.000 2.602 265 F HA 0.252 4.777 4.527 -0.002 0.000 0.385 265 F C -1.403 174.295 175.800 -0.170 0.000 1.063 265 F CA -2.376 55.497 58.000 -0.212 0.000 1.233 265 F CB 0.758 39.550 39.000 -0.346 0.000 1.067 265 F HN 0.040 nan 8.300 nan 0.000 0.564 266 P HA -0.128 nan 4.420 nan 0.000 0.223 266 P C -0.806 175.806 177.300 -1.147 0.000 1.151 266 P CA 1.537 64.065 63.100 -0.952 0.000 0.787 266 P CB 0.076 31.090 31.700 -1.143 0.000 0.788 267 Y N -2.158 117.617 120.300 -0.875 0.000 2.602 267 Y HA 0.559 5.108 4.550 -0.002 0.000 0.342 267 Y C 2.067 177.850 175.900 -0.194 0.000 1.029 267 Y CA -0.664 57.141 58.100 -0.491 0.000 1.080 267 Y CB 0.406 38.612 38.460 -0.422 0.000 1.284 267 Y HN -0.334 nan 8.280 nan 0.000 0.485 268 G N -0.046 108.789 108.800 0.059 0.000 2.432 268 G HA2 0.306 4.265 3.960 -0.002 0.000 0.219 268 G HA3 0.306 4.265 3.960 -0.002 0.000 0.219 268 G C 0.354 175.393 174.900 0.232 0.000 1.135 268 G CA 0.913 46.064 45.100 0.085 0.000 0.767 268 G HN 0.948 nan 8.290 nan 0.000 0.550 269 G N -1.580 107.396 108.800 0.294 0.000 2.673 269 G HA2 0.499 4.457 3.960 -0.002 0.000 0.292 269 G HA3 0.499 4.457 3.960 -0.002 0.000 0.292 269 G C -1.769 173.345 174.900 0.357 0.000 1.450 269 G CA -0.713 44.601 45.100 0.357 0.000 0.837 269 G HN 0.225 nan 8.290 nan 0.000 0.505 270 M N 1.809 121.616 119.600 0.345 0.000 2.204 270 M HA 0.373 4.851 4.480 -0.002 0.000 0.293 270 M C 0.419 176.742 176.300 0.038 0.000 0.994 270 M CA -1.220 54.181 55.300 0.168 0.000 0.925 270 M CB 1.749 34.468 32.600 0.197 0.000 1.577 270 M HN 0.558 nan 8.290 nan 0.000 0.439 271 E N 2.703 122.906 120.200 0.006 0.000 2.651 271 E HA 0.003 4.352 4.350 -0.002 0.000 0.236 271 E C -1.059 175.437 176.600 -0.174 0.000 1.422 271 E CA 0.068 56.457 56.400 -0.019 0.000 1.534 271 E CB -1.228 28.446 29.700 -0.043 0.000 1.381 271 E HN 0.804 nan 8.360 nan 0.000 0.435 272 N N 3.832 122.375 118.700 -0.262 0.000 2.411 272 N HA 0.013 4.752 4.740 -0.002 0.000 0.265 272 N C -2.305 173.016 175.510 -0.314 0.000 1.266 272 N CA -0.812 52.021 53.050 -0.361 0.000 0.889 272 N CB 0.390 38.523 38.487 -0.590 0.000 1.069 272 N HN 0.248 nan 8.380 nan 0.000 0.476 273 P HA -0.073 nan 4.420 nan 0.000 0.267 273 P C 0.161 177.323 177.300 -0.231 0.000 1.205 273 P CA -0.019 62.778 63.100 -0.506 0.000 0.765 273 P CB 0.607 31.877 31.700 -0.717 0.000 0.828 274 C N 0.880 120.106 119.300 -0.123 0.000 5.824 274 C HA -0.209 4.250 4.460 -0.002 0.000 0.298 274 C C 0.429 175.384 174.990 -0.060 0.000 2.179 274 C CA 0.721 59.762 59.018 0.037 0.000 1.933 274 C CB -2.369 25.413 27.740 0.071 0.000 2.949 274 C HN 0.665 nan 8.230 nan 0.000 0.415 275 L N 1.248 122.385 121.223 -0.143 0.000 2.549 275 L HA 0.511 4.849 4.340 -0.002 0.000 0.260 275 L C -0.082 176.732 176.870 -0.093 0.000 1.109 275 L CA 0.399 55.161 54.840 -0.129 0.000 0.900 275 L CB 0.911 42.940 42.059 -0.051 0.000 1.119 275 L HN 0.188 nan 8.230 nan 0.000 0.471 276 T N 4.182 118.602 114.554 -0.224 0.000 2.870 276 T HA 0.351 4.700 4.350 -0.002 0.000 0.300 276 T C -0.203 174.591 174.700 0.157 0.000 0.989 276 T CA 0.480 62.539 62.100 -0.068 0.000 1.139 276 T CB -0.024 68.793 68.868 -0.085 0.000 0.920 276 T HN 0.165 nan 8.240 nan 0.000 0.537 277 F N 3.530 123.376 119.950 -0.173 0.000 2.394 277 F HA 0.519 5.045 4.527 -0.002 0.000 0.340 277 F C 0.540 176.211 175.800 -0.216 0.000 1.105 277 F CA -1.512 56.300 58.000 -0.314 0.000 1.124 277 F CB 0.696 39.389 39.000 -0.513 0.000 1.145 277 F HN 0.253 nan 8.300 nan 0.000 0.505 278 V N -0.551 119.290 119.914 -0.121 0.000 2.925 278 V HA 0.610 4.729 4.120 -0.002 0.000 0.311 278 V C -0.194 175.914 176.094 0.023 0.000 1.104 278 V CA -0.928 61.382 62.300 0.017 0.000 0.954 278 V CB 1.276 33.073 31.823 -0.043 0.000 1.022 278 V HN 0.728 nan 8.190 nan 0.000 0.427 279 T N 3.506 118.192 114.554 0.220 0.000 2.926 279 T HA 0.329 4.678 4.350 -0.002 0.000 0.307 279 T C -1.045 173.753 174.700 0.163 0.000 1.059 279 T CA -0.532 61.696 62.100 0.213 0.000 1.122 279 T CB 1.113 70.101 68.868 0.201 0.000 0.972 279 T HN 0.845 nan 8.240 nan 0.000 0.545 280 P HA -0.026 nan 4.420 nan 0.000 0.230 280 P C 1.270 178.654 177.300 0.140 0.000 1.158 280 P CA 0.850 64.022 63.100 0.120 0.000 0.769 280 P CB -0.380 31.358 31.700 0.063 0.000 0.807 281 T N -3.079 111.574 114.554 0.165 0.000 3.113 281 T HA 0.013 4.362 4.350 -0.002 0.000 0.263 281 T C 1.696 176.517 174.700 0.201 0.000 1.143 281 T CA 0.413 62.627 62.100 0.190 0.000 1.090 281 T CB -1.078 67.975 68.868 0.309 0.000 0.922 281 T HN 0.085 nan 8.240 nan 0.000 0.521 282 L N 0.003 121.361 121.223 0.225 0.000 2.395 282 L HA 0.282 4.620 4.340 -0.002 0.000 0.218 282 L C 1.100 178.083 176.870 0.187 0.000 1.130 282 L CA 0.308 55.303 54.840 0.257 0.000 0.826 282 L CB -0.442 41.853 42.059 0.393 0.000 0.941 282 L HN 0.294 nan 8.230 nan 0.000 0.451 283 L N 1.052 122.349 121.223 0.123 0.000 2.376 283 L HA 0.091 4.430 4.340 -0.002 0.000 0.250 283 L C 1.577 178.468 176.870 0.035 0.000 1.335 283 L CA -0.395 54.461 54.840 0.027 0.000 1.214 283 L CB -0.087 41.979 42.059 0.011 0.000 1.395 283 L HN 0.115 nan 8.230 nan 0.000 0.424 284 A N 1.013 123.862 122.820 0.048 0.000 2.072 284 A HA 0.295 4.614 4.320 -0.002 0.000 0.216 284 A C 1.799 179.405 177.584 0.037 0.000 1.156 284 A CA 0.780 52.840 52.037 0.038 0.000 0.701 284 A CB -0.015 19.008 19.000 0.039 0.000 0.816 284 A HN 0.771 nan 8.150 nan 0.000 0.458 285 G N -0.057 108.783 108.800 0.066 0.000 2.141 285 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.231 285 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.231 285 G C 0.040 175.060 174.900 0.200 0.000 0.984 285 G CA 0.913 46.078 45.100 0.109 0.000 0.660 285 G HN 0.986 nan 8.290 nan 0.000 0.525 286 D N -1.043 119.452 120.400 0.159 0.000 2.567 286 D HA 0.175 4.814 4.640 -0.002 0.000 0.268 286 D C 0.935 177.274 176.300 0.065 0.000 1.448 286 D CA 0.335 54.415 54.000 0.134 0.000 0.811 286 D CB -0.606 40.221 40.800 0.045 0.000 1.192 286 D HN 0.423 nan 8.370 nan 0.000 0.488 287 K N -0.118 120.309 120.400 0.044 0.000 3.472 287 K HA -0.243 4.076 4.320 -0.002 0.000 0.315 287 K C 1.220 177.885 176.600 0.108 0.000 1.320 287 K CA 1.151 57.461 56.287 0.038 0.000 0.962 287 K CB -2.177 30.314 32.500 -0.015 0.000 1.251 287 K HN 0.341 nan 8.250 nan 0.000 0.443 288 S N 0.400 116.143 115.700 0.071 0.000 2.469 288 S HA -0.066 4.403 4.470 -0.002 0.000 0.238 288 S C 1.279 176.012 174.600 0.222 0.000 0.998 288 S CA 0.778 59.019 58.200 0.067 0.000 0.957 288 S CB -0.038 63.078 63.200 -0.140 0.000 0.764 288 S HN 0.420 nan 8.310 nan 0.000 0.514 289 L N 2.194 123.542 121.223 0.208 0.000 2.872 289 L HA 0.271 4.610 4.340 -0.002 0.000 0.245 289 L C 1.882 178.918 176.870 0.276 0.000 1.211 289 L CA 0.284 55.270 54.840 0.244 0.000 1.013 289 L CB -0.117 42.072 42.059 0.217 0.000 1.326 289 L HN 0.435 nan 8.230 nan 0.000 0.525 290 S N -0.672 115.206 115.700 0.296 0.000 2.507 290 S HA -0.154 4.315 4.470 -0.002 0.000 0.235 290 S C 1.738 176.501 174.600 0.272 0.000 0.988 290 S CA 0.803 59.187 58.200 0.306 0.000 0.944 290 S CB -0.483 62.905 63.200 0.312 0.000 0.762 290 S HN 0.663 nan 8.310 nan 0.000 0.526 291 N N 2.233 121.092 118.700 0.265 0.000 2.205 291 N HA -0.126 4.613 4.740 -0.002 0.000 0.186 291 N C 1.514 177.145 175.510 0.201 0.000 1.015 291 N CA 1.507 54.688 53.050 0.218 0.000 0.862 291 N CB -0.792 37.794 38.487 0.165 0.000 0.986 291 N HN 0.428 nan 8.380 nan 0.000 0.429 292 V N 1.664 121.691 119.914 0.187 0.000 2.343 292 V HA -0.171 3.947 4.120 -0.002 0.000 0.247 292 V C 2.648 178.870 176.094 0.213 0.000 1.051 292 V CA 0.977 63.379 62.300 0.170 0.000 1.036 292 V CB -0.415 31.491 31.823 0.137 0.000 0.654 292 V HN 0.214 nan 8.190 nan 0.000 0.451 293 I N 0.910 121.586 120.570 0.177 0.000 2.179 293 I HA -0.230 3.939 4.170 -0.002 0.000 0.242 293 I C 2.793 179.023 176.117 0.188 0.000 1.088 293 I CA 1.994 63.386 61.300 0.153 0.000 1.357 293 I CB -1.768 36.302 38.000 0.117 0.000 1.051 293 I HN 0.314 nan 8.210 nan 0.000 0.409 294 A N 0.160 123.090 122.820 0.183 0.000 1.917 294 A HA -0.313 4.006 4.320 -0.002 0.000 0.219 294 A C 2.319 180.006 177.584 0.172 0.000 1.182 294 A CA 2.387 54.516 52.037 0.153 0.000 0.633 294 A CB -1.223 17.871 19.000 0.156 0.000 0.819 294 A HN 0.619 nan 8.150 nan 0.000 0.448 295 H N -0.613 118.529 119.070 0.121 0.000 2.299 295 H HA -0.079 4.476 4.556 -0.002 0.000 0.302 295 H C 2.039 177.454 175.328 0.146 0.000 1.078 295 H CA 1.712 57.825 56.048 0.108 0.000 1.323 295 H CB 0.060 29.901 29.762 0.132 0.000 1.381 295 H HN 0.372 nan 8.280 nan 0.000 0.498 296 E N 0.654 121.101 120.200 0.412 0.000 2.085 296 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 296 E C 2.531 179.335 176.600 0.341 0.000 0.994 296 E CA 1.108 57.767 56.400 0.433 0.000 0.801 296 E CB -0.313 29.623 29.700 0.394 0.000 0.743 296 E HN 0.618 nan 8.360 nan 0.000 0.453 297 I N 1.143 121.849 120.570 0.227 0.000 2.208 297 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 297 I C 2.197 178.492 176.117 0.296 0.000 1.097 297 I CA 1.127 62.470 61.300 0.071 0.000 1.363 297 I CB -0.203 37.741 38.000 -0.094 0.000 1.051 297 I HN -0.035 nan 8.210 nan 0.000 0.413 298 S N -0.814 115.025 115.700 0.232 0.000 2.442 298 S HA -0.169 4.300 4.470 -0.002 0.000 0.236 298 S C 1.833 176.612 174.600 0.298 0.000 1.007 298 S CA 0.774 59.140 58.200 0.277 0.000 0.965 298 S CB -0.430 62.787 63.200 0.027 0.000 0.773 298 S HN 0.436 nan 8.310 nan 0.000 0.504 299 H N 1.420 120.594 119.070 0.173 0.000 2.521 299 H HA 0.121 4.676 4.556 -0.002 0.000 0.286 299 H C 2.043 177.409 175.328 0.063 0.000 1.034 299 H CA 0.813 56.926 56.048 0.109 0.000 1.278 299 H CB -0.238 29.567 29.762 0.072 0.000 1.386 299 H HN 0.315 nan 8.280 nan 0.000 0.567 300 S N -0.389 115.399 115.700 0.148 0.000 2.500 300 S HA -0.135 4.334 4.470 -0.002 0.000 0.239 300 S C 1.514 175.991 174.600 -0.204 0.000 0.989 300 S CA 0.658 58.732 58.200 -0.210 0.000 0.951 300 S CB 0.010 63.002 63.200 -0.347 0.000 0.759 300 S HN 0.551 nan 8.310 nan 0.000 0.523 301 W N 1.001 122.411 121.300 0.184 0.000 3.614 301 W HA 0.145 4.804 4.660 -0.002 0.000 0.229 301 W C 0.555 177.102 176.519 0.047 0.000 0.916 301 W CA 0.183 57.589 57.345 0.102 0.000 2.162 301 W CB -1.034 28.464 29.460 0.063 0.000 1.061 301 W HN 0.139 nan 8.180 nan 0.000 0.704 302 T N -0.171 114.586 114.554 0.339 0.000 2.782 302 T HA 0.568 4.917 4.350 -0.002 0.000 0.298 302 T C 0.659 175.514 174.700 0.258 0.000 0.944 302 T CA 0.663 62.884 62.100 0.202 0.000 1.001 302 T CB 0.936 69.924 68.868 0.200 0.000 0.932 302 T HN 0.426 nan 8.240 nan 0.000 0.524 303 G N 4.504 113.420 108.800 0.194 0.000 3.038 303 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.197 303 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.197 303 G C 0.950 175.931 174.900 0.136 0.000 1.925 303 G CA -0.054 45.191 45.100 0.241 0.000 1.405 303 G HN 0.542 nan 8.290 nan 0.000 0.524 304 N N 0.739 119.493 118.700 0.089 0.000 2.333 304 N HA 0.274 5.013 4.740 -0.002 0.000 0.178 304 N C 2.224 177.840 175.510 0.176 0.000 1.018 304 N CA 1.100 54.152 53.050 0.004 0.000 0.882 304 N CB -0.018 38.306 38.487 -0.273 0.000 0.984 304 N HN 0.492 nan 8.380 nan 0.000 0.434 305 L N -0.451 120.857 121.223 0.141 0.000 2.189 305 L HA 0.200 4.539 4.340 -0.002 0.000 0.199 305 L C 0.491 177.299 176.870 -0.102 0.000 1.074 305 L CA 0.275 55.107 54.840 -0.014 0.000 0.783 305 L CB 0.238 42.208 42.059 -0.149 0.000 0.955 305 L HN -0.060 nan 8.230 nan 0.000 0.460 306 V N 0.627 120.483 119.914 -0.097 0.000 2.370 306 V HA 0.355 4.474 4.120 -0.002 0.000 0.279 306 V C -0.569 175.473 176.094 -0.087 0.000 1.029 306 V CA -0.085 62.123 62.300 -0.153 0.000 0.870 306 V CB 1.414 33.034 31.823 -0.338 0.000 0.984 306 V HN 0.156 nan 8.190 nan 0.000 0.451 307 T N 7.211 121.717 114.554 -0.081 0.000 2.863 307 T HA 0.389 4.737 4.350 -0.002 0.000 0.285 307 T C -0.191 174.450 174.700 -0.099 0.000 1.009 307 T CA -0.587 61.491 62.100 -0.036 0.000 0.989 307 T CB 0.886 69.753 68.868 -0.001 0.000 1.004 307 T HN 0.894 nan 8.240 nan 0.000 0.455 308 N N 2.439 121.080 118.700 -0.097 0.000 2.454 308 N HA 0.032 4.771 4.740 -0.002 0.000 0.260 308 N C 0.818 176.201 175.510 -0.212 0.000 1.218 308 N CA -0.397 52.567 53.050 -0.142 0.000 0.904 308 N CB 1.433 39.872 38.487 -0.079 0.000 1.065 308 N HN 0.598 nan 8.380 nan 0.000 0.462 309 K N 1.185 121.483 120.400 -0.169 0.000 2.116 309 K HA -0.075 4.244 4.320 -0.002 0.000 0.203 309 K C 0.556 177.048 176.600 -0.180 0.000 1.052 309 K CA 1.105 57.296 56.287 -0.161 0.000 0.952 309 K CB 0.120 32.541 32.500 -0.132 0.000 0.729 309 K HN 0.845 nan 8.250 nan 0.000 0.446 310 T N -4.707 109.786 114.554 -0.101 0.000 2.907 310 T HA 0.224 4.573 4.350 -0.002 0.000 0.290 310 T C 0.143 174.737 174.700 -0.177 0.000 1.066 310 T CA -0.929 61.073 62.100 -0.163 0.000 1.012 310 T CB 0.458 69.358 68.868 0.052 0.000 1.184 310 T HN 0.295 nan 8.240 nan 0.000 0.522 311 W N 0.103 121.424 121.300 0.035 0.000 2.699 311 W HA 0.113 4.772 4.660 -0.002 0.000 0.249 311 W C 1.313 177.841 176.519 0.016 0.000 1.280 311 W CA -0.124 57.209 57.345 -0.019 0.000 1.345 311 W CB -0.144 29.229 29.460 -0.144 0.000 1.128 311 W HN 0.706 nan 8.180 nan 0.000 0.642 312 D N -1.191 119.293 120.400 0.140 0.000 2.263 312 D HA -0.143 4.496 4.640 -0.002 0.000 0.208 312 D C 1.283 177.502 176.300 -0.134 0.000 0.971 312 D CA 1.299 55.271 54.000 -0.046 0.000 0.867 312 D CB -0.275 40.399 40.800 -0.210 0.000 0.929 312 D HN 0.337 nan 8.370 nan 0.000 0.492 313 H N -1.012 118.193 119.070 0.225 0.000 2.469 313 H HA 0.059 4.614 4.556 -0.002 0.000 0.286 313 H C 1.050 176.466 175.328 0.146 0.000 1.106 313 H CA -0.413 55.761 56.048 0.209 0.000 1.055 313 H CB -0.162 29.645 29.762 0.074 0.000 1.618 313 H HN 0.049 nan 8.280 nan 0.000 0.559 314 F N 2.369 122.418 119.950 0.165 0.000 2.184 314 F HA -0.270 4.256 4.527 -0.002 0.000 0.301 314 F C 2.313 178.172 175.800 0.098 0.000 1.076 314 F CA 1.244 59.338 58.000 0.157 0.000 1.295 314 F CB -0.283 38.855 39.000 0.230 0.000 1.026 314 F HN 0.406 nan 8.300 nan 0.000 0.494 315 W N 0.673 121.947 121.300 -0.042 0.000 2.364 315 W HA -0.190 4.469 4.660 -0.002 0.000 0.281 315 W C 1.434 177.861 176.519 -0.154 0.000 1.219 315 W CA 0.989 58.223 57.345 -0.185 0.000 1.220 315 W CB -1.398 28.011 29.460 -0.084 0.000 1.127 315 W HN 0.138 nan 8.180 nan 0.000 0.556 316 L N 1.401 122.052 121.223 -0.954 0.000 2.017 316 L HA -0.258 4.081 4.340 -0.002 0.000 0.208 316 L C 2.569 179.271 176.870 -0.279 0.000 1.073 316 L CA 1.834 56.148 54.840 -0.876 0.000 0.745 316 L CB -1.201 40.456 42.059 -0.671 0.000 0.894 316 L HN -0.040 nan 8.230 nan 0.000 0.432 317 N N -0.149 118.422 118.700 -0.216 0.000 2.018 317 N HA -0.190 4.549 4.740 -0.002 0.000 0.196 317 N C 1.849 177.306 175.510 -0.089 0.000 1.043 317 N CA 1.401 54.417 53.050 -0.057 0.000 0.856 317 N CB -0.149 38.344 38.487 0.011 0.000 1.042 317 N HN 0.254 nan 8.380 nan 0.000 0.423 318 E N -0.475 119.503 120.200 -0.369 0.000 2.122 318 E HA 0.091 4.440 4.350 -0.002 0.000 0.190 318 E C 2.071 178.587 176.600 -0.139 0.000 0.977 318 E CA 0.659 56.806 56.400 -0.421 0.000 0.820 318 E CB -0.672 28.313 29.700 -1.191 0.000 0.770 318 E HN 0.396 nan 8.360 nan 0.000 0.462 319 G N 0.842 109.613 108.800 -0.049 0.000 2.446 319 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.217 319 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.217 319 G C 1.282 176.252 174.900 0.116 0.000 1.168 319 G CA 1.211 46.390 45.100 0.132 0.000 0.771 319 G HN 0.326 nan 8.290 nan 0.000 0.551 320 H N -0.344 118.763 119.070 0.061 0.000 2.423 320 H HA 0.049 4.604 4.556 -0.002 0.000 0.297 320 H C 2.889 178.321 175.328 0.173 0.000 1.075 320 H CA 1.660 57.800 56.048 0.152 0.000 1.342 320 H CB -0.021 29.800 29.762 0.098 0.000 1.395 320 H HN 0.290 nan 8.280 nan 0.000 0.530 321 T N -0.346 114.267 114.554 0.098 0.000 2.857 321 T HA -0.093 4.256 4.350 -0.002 0.000 0.266 321 T C 2.245 176.897 174.700 -0.080 0.000 1.048 321 T CA 1.080 63.077 62.100 -0.171 0.000 1.139 321 T CB -0.276 68.117 68.868 -0.792 0.000 0.874 321 T HN 0.093 nan 8.240 nan 0.000 0.455 322 V N 0.595 120.581 119.914 0.119 0.000 2.490 322 V HA -0.164 3.955 4.120 -0.002 0.000 0.250 322 V C 1.994 178.272 176.094 0.306 0.000 1.061 322 V CA 1.472 63.924 62.300 0.253 0.000 1.064 322 V CB -0.712 31.293 31.823 0.305 0.000 0.670 322 V HN 0.502 nan 8.190 nan 0.000 0.461 323 Y N 0.302 120.817 120.300 0.358 0.000 2.200 323 Y HA -0.171 4.378 4.550 -0.002 0.000 0.290 323 Y C 2.199 178.294 175.900 0.325 0.000 1.137 323 Y CA 1.580 59.946 58.100 0.443 0.000 1.163 323 Y CB -0.147 38.523 38.460 0.350 0.000 0.988 323 Y HN 0.131 nan 8.280 nan 0.000 0.518 324 L N 0.131 121.540 121.223 0.310 0.000 2.056 324 L HA -0.205 4.134 4.340 -0.002 0.000 0.207 324 L C 2.584 179.508 176.870 0.091 0.000 1.078 324 L CA 1.837 56.786 54.840 0.181 0.000 0.749 324 L CB -0.694 41.449 42.059 0.139 0.000 0.901 324 L HN 0.312 nan 8.230 nan 0.000 0.433 325 E N 0.729 120.970 120.200 0.070 0.000 2.086 325 E HA -0.298 4.051 4.350 -0.002 0.000 0.200 325 E C 2.259 178.877 176.600 0.029 0.000 1.012 325 E CA 1.690 58.131 56.400 0.069 0.000 0.812 325 E CB 0.001 29.775 29.700 0.125 0.000 0.743 325 E HN 0.422 nan 8.360 nan 0.000 0.453 326 R N -0.981 119.488 120.500 -0.051 0.000 2.193 326 R HA -0.027 4.312 4.340 -0.002 0.000 0.213 326 R C 2.484 178.693 176.300 -0.152 0.000 1.055 326 R CA 0.768 56.776 56.100 -0.154 0.000 0.995 326 R CB -0.193 29.924 30.300 -0.304 0.000 0.893 326 R HN 0.354 nan 8.270 nan 0.000 0.459 327 H N 0.829 119.845 119.070 -0.089 0.000 2.357 327 H HA -0.025 4.530 4.556 -0.002 0.000 0.301 327 H C 2.143 177.461 175.328 -0.016 0.000 1.082 327 H CA 1.289 57.298 56.048 -0.065 0.000 1.342 327 H CB 0.031 29.725 29.762 -0.113 0.000 1.389 327 H HN 0.145 nan 8.280 nan 0.000 0.511 328 I N -0.202 120.433 120.570 0.108 0.000 2.179 328 I HA -0.304 3.865 4.170 -0.002 0.000 0.242 328 I C 2.624 178.779 176.117 0.064 0.000 1.088 328 I CA 0.993 62.329 61.300 0.060 0.000 1.357 328 I CB -0.282 37.748 38.000 0.049 0.000 1.051 328 I HN 0.213 nan 8.210 nan 0.000 0.409 329 C N 0.822 120.195 119.300 0.122 0.000 2.435 329 C HA -0.051 4.408 4.460 -0.002 0.000 0.279 329 C C 2.921 178.091 174.990 0.300 0.000 1.321 329 C CA 0.925 60.102 59.018 0.264 0.000 1.752 329 C CB -1.662 26.265 27.740 0.313 0.000 1.959 329 C HN 0.677 nan 8.230 nan 0.000 0.500 330 G N 0.075 108.988 108.800 0.187 0.000 2.402 330 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.216 330 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.216 330 G C 1.815 176.802 174.900 0.145 0.000 1.162 330 G CA 0.230 45.452 45.100 0.204 0.000 0.777 330 G HN 0.415 nan 8.290 nan 0.000 0.539 331 R N -0.559 119.995 120.500 0.090 0.000 2.127 331 R HA 0.024 4.363 4.340 -0.002 0.000 0.238 331 R C 2.332 178.592 176.300 -0.067 0.000 1.134 331 R CA 0.659 56.775 56.100 0.026 0.000 0.975 331 R CB -0.587 29.716 30.300 0.005 0.000 0.865 331 R HN 0.343 nan 8.270 nan 0.000 0.447 332 L N -1.314 119.800 121.223 -0.180 0.000 2.202 332 L HA 0.072 4.411 4.340 -0.002 0.000 0.205 332 L C 1.182 177.666 176.870 -0.642 0.000 1.083 332 L CA 1.568 56.090 54.840 -0.531 0.000 0.790 332 L CB -0.050 41.474 42.059 -0.893 0.000 0.942 332 L HN -0.014 nan 8.230 nan 0.000 0.452 333 F N -1.096 118.900 119.950 0.077 0.000 2.746 333 F HA 0.617 5.143 4.527 -0.002 0.000 0.320 333 F C 0.936 176.760 175.800 0.040 0.000 1.097 333 F CA -0.019 57.971 58.000 -0.015 0.000 1.195 333 F CB 0.094 38.959 39.000 -0.224 0.000 1.056 333 F HN -0.025 nan 8.300 nan 0.000 0.562 334 G N 0.829 109.769 108.800 0.233 0.000 2.525 334 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.685 334 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.685 334 G C 0.034 175.085 174.900 0.252 0.000 1.285 334 G CA -0.353 44.866 45.100 0.199 0.000 0.849 334 G HN 0.039 nan 8.290 nan 0.000 0.653 335 E N 0.275 120.594 120.200 0.198 0.000 2.150 335 E HA -0.025 4.323 4.350 -0.002 0.000 0.193 335 E C 2.241 178.997 176.600 0.260 0.000 0.985 335 E CA 2.072 58.608 56.400 0.227 0.000 0.814 335 E CB -0.093 29.708 29.700 0.169 0.000 0.752 335 E HN 0.591 nan 8.360 nan 0.000 0.466 336 K N -0.754 119.766 120.400 0.199 0.000 2.209 336 K HA -0.118 4.201 4.320 -0.002 0.000 0.204 336 K C 1.832 178.642 176.600 0.349 0.000 1.048 336 K CA 1.073 57.485 56.287 0.208 0.000 0.940 336 K CB -0.249 32.337 32.500 0.144 0.000 0.729 336 K HN 0.159 nan 8.250 nan 0.000 0.451 337 F N 2.008 122.055 119.950 0.163 0.000 2.206 337 F HA -0.034 4.491 4.527 -0.002 0.000 0.298 337 F C 2.344 178.268 175.800 0.207 0.000 1.090 337 F CA 0.951 59.044 58.000 0.156 0.000 1.323 337 F CB -0.132 38.935 39.000 0.112 0.000 1.028 337 F HN -0.164 nan 8.300 nan 0.000 0.492 338 R N -0.724 119.892 120.500 0.193 0.000 2.091 338 R HA -0.193 4.146 4.340 -0.002 0.000 0.238 338 R C 2.423 178.729 176.300 0.010 0.000 1.136 338 R CA 1.966 58.074 56.100 0.012 0.000 0.959 338 R CB -0.601 29.738 30.300 0.066 0.000 0.856 338 R HN 0.415 nan 8.270 nan 0.000 0.437 339 H N -1.232 117.903 119.070 0.108 0.000 2.357 339 H HA -0.156 4.399 4.556 -0.002 0.000 0.301 339 H C 1.960 177.401 175.328 0.188 0.000 1.082 339 H CA 1.597 57.765 56.048 0.200 0.000 1.342 339 H CB -0.195 29.736 29.762 0.281 0.000 1.389 339 H HN 0.234 nan 8.280 nan 0.000 0.511 340 F N 2.185 122.221 119.950 0.143 0.000 2.091 340 F HA -0.238 4.288 4.527 -0.002 0.000 0.299 340 F C 2.022 177.758 175.800 -0.107 0.000 1.103 340 F CA 1.737 59.762 58.000 0.042 0.000 1.228 340 F CB -0.426 38.620 39.000 0.076 0.000 0.984 340 F HN 0.072 nan 8.300 nan 0.000 0.477 341 N N -0.149 118.448 118.700 -0.171 0.000 2.142 341 N HA -0.135 4.604 4.740 -0.002 0.000 0.186 341 N C 2.009 177.293 175.510 -0.376 0.000 1.023 341 N CA 0.813 53.648 53.050 -0.357 0.000 0.852 341 N CB -0.345 37.866 38.487 -0.461 0.000 0.998 341 N HN 0.385 nan 8.380 nan 0.000 0.424 342 A N 1.207 123.828 122.820 -0.331 0.000 1.902 342 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 342 A C 2.106 179.661 177.584 -0.049 0.000 1.181 342 A CA 1.064 52.940 52.037 -0.269 0.000 0.623 342 A CB -0.625 18.223 19.000 -0.254 0.000 0.818 342 A HN 0.241 nan 8.150 nan 0.000 0.443 343 L N 0.040 121.157 121.223 -0.176 0.000 2.093 343 L HA 0.046 4.385 4.340 -0.002 0.000 0.208 343 L C 2.395 179.073 176.870 -0.320 0.000 1.085 343 L CA 2.118 56.642 54.840 -0.527 0.000 0.755 343 L CB -1.091 40.687 42.059 -0.468 0.000 0.904 343 L HN 0.300 nan 8.230 nan 0.000 0.435 344 G N -0.930 107.649 108.800 -0.368 0.000 2.440 344 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.218 344 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.218 344 G C 1.528 176.328 174.900 -0.166 0.000 1.154 344 G CA 0.628 45.543 45.100 -0.309 0.000 0.767 344 G HN 0.581 nan 8.290 nan 0.000 0.552 345 G N -0.135 108.569 108.800 -0.160 0.000 2.422 345 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.218 345 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.218 345 G C 1.593 176.510 174.900 0.028 0.000 1.146 345 G CA 0.857 45.902 45.100 -0.091 0.000 0.769 345 G HN 0.429 nan 8.290 nan 0.000 0.547 346 W N 2.048 123.296 121.300 -0.086 0.000 2.342 346 W HA -0.099 4.560 4.660 -0.002 0.000 0.297 346 W C 2.224 178.697 176.519 -0.076 0.000 1.213 346 W CA 1.621 58.940 57.345 -0.043 0.000 1.251 346 W CB -0.477 28.912 29.460 -0.118 0.000 1.136 346 W HN 0.222 nan 8.180 nan 0.000 0.526 347 G N 0.449 109.292 108.800 0.071 0.000 2.418 347 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.217 347 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.217 347 G C 1.357 176.212 174.900 -0.076 0.000 1.158 347 G CA 0.894 45.993 45.100 -0.002 0.000 0.771 347 G HN 0.202 nan 8.290 nan 0.000 0.545 348 E N 0.067 120.220 120.200 -0.078 0.000 2.150 348 E HA -0.061 4.288 4.350 -0.002 0.000 0.193 348 E C 2.459 178.993 176.600 -0.110 0.000 0.985 348 E CA 0.395 56.748 56.400 -0.079 0.000 0.814 348 E CB -0.341 29.317 29.700 -0.070 0.000 0.752 348 E HN 0.386 nan 8.360 nan 0.000 0.466 349 L N 1.564 122.689 121.223 -0.164 0.000 2.046 349 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 349 L C 2.193 178.900 176.870 -0.271 0.000 1.077 349 L CA 1.754 56.455 54.840 -0.231 0.000 0.747 349 L CB -0.528 41.305 42.059 -0.378 0.000 0.896 349 L HN 0.044 nan 8.230 nan 0.000 0.432 350 Q N -0.642 118.961 119.800 -0.328 0.000 2.112 350 Q HA -0.235 4.104 4.340 -0.002 0.000 0.206 350 Q C 1.942 177.864 176.000 -0.130 0.000 0.987 350 Q CA 1.871 57.537 55.803 -0.228 0.000 0.858 350 Q CB -0.226 28.427 28.738 -0.143 0.000 0.905 350 Q HN 0.580 nan 8.270 nan 0.000 0.420 351 N N -0.211 118.424 118.700 -0.109 0.000 2.142 351 N HA -0.084 4.655 4.740 -0.002 0.000 0.186 351 N C 1.814 177.266 175.510 -0.096 0.000 1.023 351 N CA 1.161 54.157 53.050 -0.089 0.000 0.852 351 N CB -0.356 38.086 38.487 -0.074 0.000 0.998 351 N HN 0.038 nan 8.380 nan 0.000 0.424 352 S N 0.290 115.943 115.700 -0.079 0.000 2.368 352 S HA -0.046 4.423 4.470 -0.002 0.000 0.225 352 S C 2.182 176.808 174.600 0.044 0.000 1.030 352 S CA 0.726 58.907 58.200 -0.032 0.000 0.999 352 S CB -0.216 63.019 63.200 0.058 0.000 0.844 352 S HN 0.084 nan 8.310 nan 0.000 0.459 353 V N 1.847 121.769 119.914 0.012 0.000 2.427 353 V HA -0.142 3.977 4.120 -0.002 0.000 0.248 353 V C 2.353 178.454 176.094 0.013 0.000 1.051 353 V CA 1.662 63.982 62.300 0.034 0.000 1.048 353 V CB -0.480 31.311 31.823 -0.052 0.000 0.666 353 V HN 0.434 nan 8.190 nan 0.000 0.456 354 K N -0.268 120.109 120.400 -0.039 0.000 2.057 354 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 354 K C 2.184 178.743 176.600 -0.068 0.000 1.050 354 K CA 1.817 58.077 56.287 -0.045 0.000 0.935 354 K CB -0.213 32.253 32.500 -0.056 0.000 0.715 354 K HN 0.473 nan 8.250 nan 0.000 0.439 355 T N 0.711 115.186 114.554 -0.132 0.000 2.674 355 T HA -0.109 4.239 4.350 -0.002 0.000 0.265 355 T C 1.502 176.046 174.700 -0.260 0.000 1.039 355 T CA 1.554 63.513 62.100 -0.236 0.000 1.150 355 T CB -0.334 68.303 68.868 -0.385 0.000 0.864 355 T HN 0.135 nan 8.240 nan 0.000 0.427 356 F N 1.481 121.351 119.950 -0.134 0.000 2.234 356 F HA 0.265 4.791 4.527 -0.002 0.000 0.299 356 F C 1.802 177.536 175.800 -0.111 0.000 1.087 356 F CA 0.792 58.637 58.000 -0.258 0.000 1.340 356 F CB -0.760 38.015 39.000 -0.375 0.000 1.031 356 F HN 0.409 nan 8.300 nan 0.000 0.500 357 G N 0.259 109.133 108.800 0.124 0.000 2.784 357 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.686 357 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.686 357 G C 0.464 175.432 174.900 0.114 0.000 1.156 357 G CA -0.180 44.983 45.100 0.106 0.000 0.757 357 G HN 0.419 nan 8.290 nan 0.000 0.642 358 E N -0.391 119.842 120.200 0.055 0.000 2.478 358 E HA -0.044 4.305 4.350 -0.002 0.000 0.198 358 E C 1.652 178.269 176.600 0.028 0.000 1.046 358 E CA 1.431 57.848 56.400 0.029 0.000 0.870 358 E CB -0.048 29.651 29.700 -0.002 0.000 0.818 358 E HN 0.904 nan 8.360 nan 0.000 0.527 359 T N -2.594 111.985 114.554 0.041 0.000 3.092 359 T HA 0.066 4.415 4.350 -0.002 0.000 0.258 359 T C 0.092 174.801 174.700 0.016 0.000 1.031 359 T CA -0.491 61.618 62.100 0.016 0.000 0.925 359 T CB -0.432 68.433 68.868 -0.006 0.000 1.036 359 T HN 0.261 nan 8.240 nan 0.000 0.544 360 H N 2.188 121.233 119.070 -0.041 0.000 2.722 360 H HA 0.270 4.825 4.556 -0.002 0.000 0.328 360 H C -1.727 173.528 175.328 -0.122 0.000 1.067 360 H CA -1.725 54.265 56.048 -0.097 0.000 1.447 360 H CB 1.391 31.113 29.762 -0.066 0.000 1.469 360 H HN -0.100 nan 8.280 nan 0.000 0.544 361 P HA -0.183 nan 4.420 nan 0.000 0.219 361 P C 0.596 178.038 177.300 0.237 0.000 1.146 361 P CA 1.008 64.098 63.100 -0.016 0.000 0.808 361 P CB 0.155 31.779 31.700 -0.125 0.000 0.779 362 F N -0.520 119.492 119.950 0.105 0.000 2.802 362 F HA 0.020 4.545 4.527 -0.002 0.000 0.300 362 F C 1.788 177.383 175.800 -0.342 0.000 1.168 362 F CA 0.954 58.792 58.000 -0.270 0.000 1.433 362 F CB -1.859 36.642 39.000 -0.830 0.000 1.115 362 F HN 0.063 nan 8.300 nan 0.000 0.582 363 T N -3.403 111.151 114.554 -0.001 0.000 3.069 363 T HA 0.135 4.484 4.350 -0.002 0.000 0.252 363 T C 0.640 175.339 174.700 -0.001 0.000 1.053 363 T CA -0.295 61.799 62.100 -0.011 0.000 0.964 363 T CB -0.082 68.800 68.868 0.023 0.000 1.005 363 T HN -0.036 nan 8.240 nan 0.000 0.532 364 K N 0.715 121.133 120.400 0.029 0.000 2.237 364 K HA 0.342 4.661 4.320 -0.002 0.000 0.270 364 K C 0.746 177.347 176.600 0.001 0.000 1.015 364 K CA -0.599 55.702 56.287 0.023 0.000 0.949 364 K CB 1.198 33.743 32.500 0.075 0.000 0.976 364 K HN -0.071 nan 8.250 nan 0.000 0.472 365 L N 2.882 124.066 121.223 -0.064 0.000 2.027 365 L HA -0.065 4.274 4.340 -0.002 0.000 0.206 365 L C 0.244 177.061 176.870 -0.088 0.000 1.074 365 L CA 1.596 56.337 54.840 -0.166 0.000 0.745 365 L CB 0.367 42.174 42.059 -0.420 0.000 0.898 365 L HN 0.329 nan 8.230 nan 0.000 0.433 366 V N 1.351 121.255 119.914 -0.017 0.000 2.370 366 V HA 0.404 4.523 4.120 -0.002 0.000 0.279 366 V C 0.069 176.236 176.094 0.123 0.000 1.029 366 V CA -0.453 61.920 62.300 0.123 0.000 0.870 366 V CB 1.018 32.993 31.823 0.254 0.000 0.984 366 V HN 0.111 nan 8.190 nan 0.000 0.451 367 V N 1.061 121.022 119.914 0.078 0.000 3.177 367 V HA 0.770 4.889 4.120 -0.002 0.000 0.319 367 V C -0.763 175.360 176.094 0.049 0.000 1.125 367 V CA -0.783 61.563 62.300 0.077 0.000 1.029 367 V CB 2.260 34.120 31.823 0.062 0.000 1.119 367 V HN 0.733 nan 8.190 nan 0.000 0.452 368 D N 0.797 121.238 120.400 0.068 0.000 2.462 368 D HA 0.387 5.026 4.640 -0.002 0.000 0.245 368 D C 0.015 176.359 176.300 0.074 0.000 1.122 368 D CA -0.323 53.713 54.000 0.061 0.000 0.864 368 D CB 1.241 42.076 40.800 0.059 0.000 1.098 368 D HN 0.623 nan 8.370 nan 0.000 0.541 369 L N 2.859 124.120 121.223 0.063 0.000 2.728 369 L HA 0.170 4.509 4.340 -0.002 0.000 0.235 369 L C 0.579 177.508 176.870 0.098 0.000 1.197 369 L CA -0.127 54.747 54.840 0.056 0.000 0.992 369 L CB -0.137 41.937 42.059 0.024 0.000 1.263 369 L HN 0.254 nan 8.230 nan 0.000 0.484 370 T N 1.117 115.732 114.554 0.100 0.000 2.792 370 T HA -0.043 4.306 4.350 -0.002 0.000 0.286 370 T C 0.484 175.268 174.700 0.139 0.000 0.970 370 T CA 0.247 62.413 62.100 0.111 0.000 1.187 370 T CB 0.062 68.979 68.868 0.081 0.000 0.915 370 T HN 0.336 nan 8.240 nan 0.000 0.529 371 D N 0.702 121.224 120.400 0.203 0.000 3.041 371 D HA -0.141 4.498 4.640 -0.002 0.000 0.220 371 D C -0.303 176.152 176.300 0.258 0.000 1.157 371 D CA 0.709 54.866 54.000 0.263 0.000 0.876 371 D CB -0.707 40.186 40.800 0.156 0.000 1.107 371 D HN 0.383 nan 8.370 nan 0.000 0.422 372 I N 1.118 121.781 120.570 0.155 0.000 2.406 372 I HA 0.160 4.329 4.170 -0.002 0.000 0.290 372 I C 0.568 176.409 176.117 -0.460 0.000 0.999 372 I CA -0.893 60.378 61.300 -0.049 0.000 1.124 372 I CB 1.650 39.663 38.000 0.021 0.000 1.289 372 I HN -0.189 nan 8.210 nan 0.000 0.441 373 D N 9.080 128.957 120.400 -0.872 0.000 2.382 373 D HA 0.105 4.744 4.640 -0.002 0.000 0.259 373 D C -1.717 174.264 176.300 -0.531 0.000 1.224 373 D CA -1.564 51.759 54.000 -1.127 0.000 0.894 373 D CB 1.683 41.985 40.800 -0.830 0.000 1.127 373 D HN 0.193 nan 8.370 nan 0.000 0.487 374 P HA -0.116 nan 4.420 nan 0.000 0.218 374 P C 0.693 177.786 177.300 -0.344 0.000 1.148 374 P CA 0.789 63.636 63.100 -0.422 0.000 0.822 374 P CB 0.315 31.680 31.700 -0.558 0.000 0.784 375 D N -1.161 119.070 120.400 -0.281 0.000 2.218 375 D HA -0.090 4.549 4.640 -0.002 0.000 0.204 375 D C 1.829 178.093 176.300 -0.060 0.000 0.976 375 D CA 0.904 54.818 54.000 -0.144 0.000 0.853 375 D CB -0.425 40.340 40.800 -0.059 0.000 0.939 375 D HN 0.056 nan 8.370 nan 0.000 0.481 376 V N 0.674 120.525 119.914 -0.105 0.000 2.788 376 V HA -0.024 4.095 4.120 -0.002 0.000 0.251 376 V C 2.243 178.320 176.094 -0.027 0.000 1.068 376 V CA 1.337 63.633 62.300 -0.007 0.000 1.090 376 V CB -0.166 31.666 31.823 0.015 0.000 0.710 376 V HN 0.157 nan 8.190 nan 0.000 0.467 377 A N -1.417 121.207 122.820 -0.327 0.000 2.178 377 A HA 0.041 4.360 4.320 -0.002 0.000 0.211 377 A C 1.022 178.424 177.584 -0.304 0.000 1.157 377 A CA -0.060 51.486 52.037 -0.818 0.000 0.780 377 A CB -0.418 17.898 19.000 -1.139 0.000 0.828 377 A HN 0.524 nan 8.150 nan 0.000 0.476 378 Y N 2.113 122.306 120.300 -0.178 0.000 2.717 378 Y HA 0.314 4.863 4.550 -0.002 0.000 0.330 378 Y C 0.667 176.650 175.900 0.138 0.000 1.217 378 Y CA 0.600 58.690 58.100 -0.017 0.000 1.506 378 Y CB 0.363 38.819 38.460 -0.007 0.000 1.268 378 Y HN 0.383 nan 8.280 nan 0.000 0.561 379 S N 1.328 116.767 115.700 -0.436 0.000 2.694 379 S HA 0.219 4.688 4.470 -0.002 0.000 0.273 379 S C 0.237 174.686 174.600 -0.251 0.000 1.180 379 S CA -0.339 57.720 58.200 -0.235 0.000 0.864 379 S CB 0.432 63.778 63.200 0.245 0.000 1.198 379 S HN 0.885 nan 8.310 nan 0.000 0.499 380 S N 0.029 115.667 115.700 -0.104 0.000 2.562 380 S HA 0.082 4.551 4.470 -0.002 0.000 0.221 380 S C 1.681 176.357 174.600 0.128 0.000 0.975 380 S CA 0.740 58.907 58.200 -0.054 0.000 0.918 380 S CB -0.619 62.514 63.200 -0.111 0.000 0.772 380 S HN 0.734 nan 8.310 nan 0.000 0.531 381 V N 3.653 123.636 119.914 0.115 0.000 2.252 381 V HA -0.109 4.010 4.120 -0.002 0.000 0.249 381 V C -0.058 176.115 176.094 0.133 0.000 1.056 381 V CA 2.238 64.597 62.300 0.099 0.000 1.022 381 V CB -1.570 30.293 31.823 0.067 0.000 0.641 381 V HN 0.455 nan 8.190 nan 0.000 0.445 382 P HA -0.147 nan 4.420 nan 0.000 0.219 382 P C 1.279 178.630 177.300 0.086 0.000 1.150 382 P CA 1.624 64.802 63.100 0.130 0.000 0.814 382 P CB -0.117 31.652 31.700 0.115 0.000 0.787 383 Y N 0.838 121.167 120.300 0.048 0.000 2.114 383 Y HA -0.124 4.425 4.550 -0.002 0.000 0.284 383 Y C 2.657 178.648 175.900 0.152 0.000 1.143 383 Y CA 1.428 59.581 58.100 0.089 0.000 1.135 383 Y CB -0.887 37.604 38.460 0.053 0.000 0.980 383 Y HN -0.050 nan 8.280 nan 0.000 0.499 384 E N -0.306 120.068 120.200 0.290 0.000 2.216 384 E HA -0.051 4.298 4.350 -0.002 0.000 0.192 384 E C 1.967 178.716 176.600 0.248 0.000 0.973 384 E CA 0.385 56.931 56.400 0.244 0.000 0.851 384 E CB -0.103 29.661 29.700 0.106 0.000 0.804 384 E HN 0.380 nan 8.360 nan 0.000 0.477 385 K N 0.735 121.227 120.400 0.154 0.000 2.103 385 K HA -0.048 4.270 4.320 -0.002 0.000 0.204 385 K C 2.048 178.754 176.600 0.176 0.000 1.052 385 K CA 1.209 57.582 56.287 0.143 0.000 0.945 385 K CB -0.180 32.340 32.500 0.033 0.000 0.722 385 K HN 0.103 nan 8.250 nan 0.000 0.443 386 G N 0.595 109.491 108.800 0.160 0.000 2.418 386 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.217 386 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.217 386 G C 1.305 176.332 174.900 0.212 0.000 1.158 386 G CA 0.595 45.817 45.100 0.204 0.000 0.771 386 G HN 0.406 nan 8.290 nan 0.000 0.545 387 F N 2.408 122.457 119.950 0.166 0.000 2.146 387 F HA 0.121 4.647 4.527 -0.002 0.000 0.298 387 F C 2.727 178.661 175.800 0.222 0.000 1.096 387 F CA 1.286 59.396 58.000 0.183 0.000 1.275 387 F CB -0.208 38.898 39.000 0.176 0.000 1.008 387 F HN 0.220 nan 8.300 nan 0.000 0.480 388 A N 0.605 123.608 122.820 0.306 0.000 1.902 388 A HA -0.179 4.139 4.320 -0.002 0.000 0.217 388 A C 2.121 179.768 177.584 0.106 0.000 1.181 388 A CA 1.767 54.045 52.037 0.402 0.000 0.623 388 A CB -1.329 18.118 19.000 0.744 0.000 0.818 388 A HN 0.521 nan 8.150 nan 0.000 0.443 389 L N -0.153 120.974 121.223 -0.160 0.000 2.042 389 L HA -0.117 4.222 4.340 -0.002 0.000 0.210 389 L C 2.231 178.815 176.870 -0.476 0.000 1.076 389 L CA 1.770 56.123 54.840 -0.812 0.000 0.749 389 L CB -0.490 41.116 42.059 -0.754 0.000 0.893 389 L HN 0.404 nan 8.230 nan 0.000 0.432 390 L N -1.918 119.098 121.223 -0.345 0.000 2.141 390 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 390 L C 2.388 178.870 176.870 -0.646 0.000 1.094 390 L CA 0.964 55.528 54.840 -0.460 0.000 0.763 390 L CB -0.618 41.159 42.059 -0.470 0.000 0.908 390 L HN 0.288 nan 8.230 nan 0.000 0.437 391 F N -0.123 119.424 119.950 -0.671 0.000 2.163 391 F HA -0.224 4.302 4.527 -0.002 0.000 0.297 391 F C 2.546 178.098 175.800 -0.414 0.000 1.094 391 F CA 1.000 58.671 58.000 -0.548 0.000 1.290 391 F CB -0.549 38.043 39.000 -0.679 0.000 1.017 391 F HN 0.029 nan 8.300 nan 0.000 0.483 392 Y N 0.576 120.618 120.300 -0.429 0.000 2.165 392 Y HA -0.212 4.337 4.550 -0.002 0.000 0.286 392 Y C 1.934 177.507 175.900 -0.545 0.000 1.155 392 Y CA 1.913 59.743 58.100 -0.450 0.000 1.164 392 Y CB -0.707 37.567 38.460 -0.309 0.000 0.978 392 Y HN 0.112 nan 8.280 nan 0.000 0.513 393 L N 0.202 120.949 121.223 -0.793 0.000 2.109 393 L HA -0.145 4.194 4.340 -0.002 0.000 0.207 393 L C 2.613 178.908 176.870 -0.959 0.000 1.086 393 L CA 1.644 55.935 54.840 -0.914 0.000 0.760 393 L CB -0.655 40.998 42.059 -0.676 0.000 0.910 393 L HN 0.317 nan 8.230 nan 0.000 0.437 394 E N 0.449 119.968 120.200 -1.135 0.000 2.070 394 E HA -0.302 4.046 4.350 -0.002 0.000 0.197 394 E C 2.074 178.398 176.600 -0.461 0.000 1.004 394 E CA 1.701 57.644 56.400 -0.761 0.000 0.805 394 E CB -0.017 29.429 29.700 -0.424 0.000 0.744 394 E HN 0.558 nan 8.360 nan 0.000 0.451 395 Q N -0.105 119.365 119.800 -0.551 0.000 2.172 395 Q HA -0.126 4.213 4.340 -0.002 0.000 0.200 395 Q C 2.318 178.077 176.000 -0.401 0.000 0.964 395 Q CA 0.923 56.461 55.803 -0.443 0.000 0.855 395 Q CB -0.053 28.377 28.738 -0.515 0.000 0.918 395 Q HN 0.276 nan 8.270 nan 0.000 0.444 396 L N 0.136 121.032 121.223 -0.545 0.000 2.156 396 L HA -0.073 4.266 4.340 -0.002 0.000 0.208 396 L C 1.528 178.153 176.870 -0.408 0.000 1.095 396 L CA 1.565 56.094 54.840 -0.518 0.000 0.770 396 L CB 0.073 41.666 42.059 -0.776 0.000 0.914 396 L HN 0.151 nan 8.230 nan 0.000 0.439 397 L N -1.184 119.786 121.223 -0.421 0.000 2.640 397 L HA 0.375 4.713 4.340 -0.002 0.000 0.230 397 L C 1.118 177.875 176.870 -0.189 0.000 1.123 397 L CA 0.520 55.122 54.840 -0.396 0.000 0.900 397 L CB 0.018 41.685 42.059 -0.654 0.000 1.146 397 L HN 0.452 nan 8.230 nan 0.000 0.484 398 G N -0.680 108.035 108.800 -0.141 0.000 2.164 398 G HA2 0.085 4.044 3.960 -0.002 0.000 0.154 398 G HA3 0.085 4.044 3.960 -0.002 0.000 0.154 398 G C 0.428 175.333 174.900 0.008 0.000 1.014 398 G CA -0.302 44.769 45.100 -0.048 0.000 0.683 398 G HN 0.719 nan 8.290 nan 0.000 0.500 399 G N -0.833 107.966 108.800 -0.002 0.000 2.541 399 G HA2 0.366 4.325 3.960 -0.002 0.000 0.686 399 G HA3 0.366 4.325 3.960 -0.002 0.000 0.686 399 G C -1.108 173.896 174.900 0.173 0.000 1.286 399 G CA 0.239 45.371 45.100 0.053 0.000 0.894 399 G HN 0.585 nan 8.290 nan 0.000 0.575 400 P HA -0.038 nan 4.420 nan 0.000 0.217 400 P C 1.308 178.776 177.300 0.279 0.000 1.151 400 P CA 1.750 65.065 63.100 0.358 0.000 0.828 400 P CB 0.146 32.103 31.700 0.427 0.000 0.788 401 E N 0.149 120.465 120.200 0.192 0.000 2.058 401 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 401 E C 2.144 178.857 176.600 0.189 0.000 0.997 401 E CA 1.038 57.524 56.400 0.144 0.000 0.801 401 E CB -0.461 29.304 29.700 0.109 0.000 0.746 401 E HN 0.137 nan 8.360 nan 0.000 0.450 402 I N 0.051 120.761 120.570 0.233 0.000 2.226 402 I HA -0.236 3.933 4.170 -0.002 0.000 0.245 402 I C 2.184 178.560 176.117 0.431 0.000 1.100 402 I CA 0.873 62.359 61.300 0.310 0.000 1.374 402 I CB -0.200 37.987 38.000 0.311 0.000 1.057 402 I HN 0.176 nan 8.210 nan 0.000 0.413 403 F N 0.900 121.028 119.950 0.297 0.000 2.293 403 F HA -0.020 4.506 4.527 -0.002 0.000 0.297 403 F C 2.145 178.147 175.800 0.337 0.000 1.089 403 F CA 1.092 59.313 58.000 0.368 0.000 1.377 403 F CB -0.020 39.147 39.000 0.278 0.000 1.051 403 F HN -0.122 nan 8.300 nan 0.000 0.511 404 L N -0.731 120.694 121.223 0.336 0.000 2.201 404 L HA -0.114 4.225 4.340 -0.002 0.000 0.212 404 L C 2.656 179.538 176.870 0.021 0.000 1.105 404 L CA 1.093 56.023 54.840 0.151 0.000 0.775 404 L CB -1.322 40.749 42.059 0.020 0.000 0.913 404 L HN 0.273 nan 8.230 nan 0.000 0.440 405 G N 0.047 108.881 108.800 0.058 0.000 2.418 405 G HA2 -0.342 3.616 3.960 -0.002 0.000 0.217 405 G HA3 -0.342 3.616 3.960 -0.002 0.000 0.217 405 G C 1.450 176.216 174.900 -0.224 0.000 1.158 405 G CA 0.622 45.738 45.100 0.027 0.000 0.771 405 G HN 0.343 nan 8.290 nan 0.000 0.545 406 F N 1.174 120.732 119.950 -0.654 0.000 2.126 406 F HA -0.032 4.494 4.527 -0.002 0.000 0.299 406 F C 2.211 177.673 175.800 -0.563 0.000 1.096 406 F CA 1.329 58.562 58.000 -1.279 0.000 1.255 406 F CB -0.479 37.788 39.000 -1.222 0.000 0.997 406 F HN 0.110 nan 8.300 nan 0.000 0.479 407 L N 1.223 122.076 121.223 -0.616 0.000 2.012 407 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 407 L C 2.522 179.253 176.870 -0.233 0.000 1.073 407 L CA 2.517 57.124 54.840 -0.388 0.000 0.748 407 L CB -1.104 40.963 42.059 0.014 0.000 0.891 407 L HN 0.293 nan 8.230 nan 0.000 0.431 408 K N -0.738 119.549 120.400 -0.188 0.000 2.097 408 K HA -0.094 4.225 4.320 -0.002 0.000 0.205 408 K C 1.945 178.464 176.600 -0.136 0.000 1.050 408 K CA 1.310 57.514 56.287 -0.138 0.000 0.938 408 K CB -0.264 32.175 32.500 -0.103 0.000 0.718 408 K HN 0.401 nan 8.250 nan 0.000 0.442 409 A N 0.143 122.873 122.820 -0.150 0.000 1.930 409 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 409 A C 2.087 179.607 177.584 -0.106 0.000 1.175 409 A CA 1.372 53.385 52.037 -0.040 0.000 0.627 409 A CB -0.923 18.151 19.000 0.124 0.000 0.815 409 A HN 0.606 nan 8.150 nan 0.000 0.443 410 Y N 0.715 120.829 120.300 -0.311 0.000 2.145 410 Y HA -0.176 4.373 4.550 -0.002 0.000 0.286 410 Y C 2.216 177.939 175.900 -0.295 0.000 1.145 410 Y CA 1.918 59.795 58.100 -0.372 0.000 1.148 410 Y CB -0.528 37.603 38.460 -0.548 0.000 0.981 410 Y HN 0.044 nan 8.280 nan 0.000 0.507 411 V N 0.929 120.633 119.914 -0.349 0.000 2.343 411 V HA -0.298 3.821 4.120 -0.002 0.000 0.247 411 V C 2.426 178.333 176.094 -0.312 0.000 1.051 411 V CA 2.292 64.387 62.300 -0.342 0.000 1.036 411 V CB -0.715 31.050 31.823 -0.097 0.000 0.654 411 V HN 0.521 nan 8.190 nan 0.000 0.451 412 E N 0.358 120.402 120.200 -0.260 0.000 2.051 412 E HA -0.306 4.042 4.350 -0.002 0.000 0.192 412 E C 2.263 178.656 176.600 -0.345 0.000 0.991 412 E CA 1.776 58.035 56.400 -0.234 0.000 0.799 412 E CB -0.091 29.514 29.700 -0.157 0.000 0.748 412 E HN 0.584 nan 8.360 nan 0.000 0.449 413 K N -0.729 119.339 120.400 -0.554 0.000 2.097 413 K HA -0.107 4.212 4.320 -0.002 0.000 0.205 413 K C 0.933 177.037 176.600 -0.826 0.000 1.050 413 K CA 1.247 57.044 56.287 -0.817 0.000 0.938 413 K CB -0.009 31.626 32.500 -1.442 0.000 0.718 413 K HN 0.095 nan 8.250 nan 0.000 0.442 414 F N 0.855 120.530 119.950 -0.459 0.000 2.639 414 F HA 0.331 4.857 4.527 -0.002 0.000 0.302 414 F C 0.144 175.737 175.800 -0.344 0.000 1.097 414 F CA -0.573 57.194 58.000 -0.388 0.000 1.294 414 F CB 0.335 39.050 39.000 -0.476 0.000 1.027 414 F HN -0.238 nan 8.300 nan 0.000 0.550 415 S N 0.122 115.669 115.700 -0.255 0.000 2.552 415 S HA 0.005 4.474 4.470 -0.002 0.000 0.289 415 S C 0.128 174.537 174.600 -0.318 0.000 1.304 415 S CA 0.290 58.229 58.200 -0.435 0.000 1.063 415 S CB -0.307 62.501 63.200 -0.654 0.000 0.848 415 S HN 0.543 nan 8.310 nan 0.000 0.499 416 Y N -1.074 119.183 120.300 -0.073 0.000 4.907 416 Y HA -0.280 4.269 4.550 -0.002 0.000 0.246 416 Y C 0.482 176.356 175.900 -0.043 0.000 0.968 416 Y CA 0.701 58.762 58.100 -0.066 0.000 1.961 416 Y CB -1.735 36.669 38.460 -0.094 0.000 1.487 416 Y HN 0.479 nan 8.280 nan 0.000 0.575 417 K N 0.221 120.651 120.400 0.050 0.000 2.258 417 K HA 0.770 5.089 4.320 -0.002 0.000 0.236 417 K C -0.295 176.288 176.600 -0.029 0.000 1.008 417 K CA -0.828 55.477 56.287 0.031 0.000 0.869 417 K CB 1.891 34.432 32.500 0.069 0.000 1.171 417 K HN -0.118 nan 8.250 nan 0.000 0.447 418 S N 1.360 117.030 115.700 -0.051 0.000 2.473 418 S HA 0.578 5.047 4.470 -0.002 0.000 0.307 418 S C -0.491 174.018 174.600 -0.152 0.000 1.094 418 S CA -0.857 57.283 58.200 -0.099 0.000 1.070 418 S CB 0.457 63.607 63.200 -0.083 0.000 1.019 418 S HN 0.568 nan 8.310 nan 0.000 0.480 419 I N -0.202 120.236 120.570 -0.220 0.000 3.174 419 I HA 0.808 4.977 4.170 -0.002 0.000 0.313 419 I C -0.163 175.777 176.117 -0.295 0.000 1.155 419 I CA -0.957 60.162 61.300 -0.302 0.000 0.977 419 I CB 2.181 39.849 38.000 -0.554 0.000 1.248 419 I HN 0.576 nan 8.210 nan 0.000 0.453 420 T N -1.552 112.802 114.554 -0.333 0.000 2.937 420 T HA 0.329 4.678 4.350 -0.002 0.000 0.283 420 T C 0.864 175.399 174.700 -0.274 0.000 1.012 420 T CA -0.153 61.617 62.100 -0.551 0.000 0.997 420 T CB 1.412 69.929 68.868 -0.586 0.000 1.136 420 T HN 0.684 nan 8.240 nan 0.000 0.551 421 T N 0.446 114.894 114.554 -0.177 0.000 2.778 421 T HA -0.126 4.223 4.350 -0.002 0.000 0.269 421 T C 1.457 176.378 174.700 0.369 0.000 1.050 421 T CA 2.045 64.359 62.100 0.356 0.000 1.137 421 T CB -0.606 68.698 68.868 0.726 0.000 0.860 421 T HN 0.843 nan 8.240 nan 0.000 0.468 422 D N 0.708 121.215 120.400 0.179 0.000 2.149 422 D HA -0.087 4.552 4.640 -0.002 0.000 0.201 422 D C 1.816 178.194 176.300 0.131 0.000 0.972 422 D CA 0.773 54.864 54.000 0.152 0.000 0.835 422 D CB -0.086 40.768 40.800 0.089 0.000 0.966 422 D HN 0.191 nan 8.370 nan 0.000 0.476 423 D N -0.354 120.082 120.400 0.060 0.000 2.123 423 D HA -0.172 4.467 4.640 -0.002 0.000 0.196 423 D C 1.666 178.084 176.300 0.196 0.000 0.992 423 D CA 0.706 54.729 54.000 0.038 0.000 0.833 423 D CB -0.592 40.048 40.800 -0.267 0.000 0.954 423 D HN 0.443 nan 8.370 nan 0.000 0.455 424 W N 2.212 123.533 121.300 0.034 0.000 2.354 424 W HA -0.154 4.505 4.660 -0.002 0.000 0.315 424 W C 2.396 179.095 176.519 0.299 0.000 1.206 424 W CA 1.668 59.140 57.345 0.213 0.000 1.290 424 W CB -0.173 29.346 29.460 0.100 0.000 1.152 424 W HN -0.165 nan 8.180 nan 0.000 0.489 425 K N 0.081 120.591 120.400 0.184 0.000 2.097 425 K HA -0.199 4.120 4.320 -0.002 0.000 0.205 425 K C 1.624 178.140 176.600 -0.139 0.000 1.050 425 K CA 2.023 58.147 56.287 -0.272 0.000 0.938 425 K CB -0.422 32.023 32.500 -0.091 0.000 0.718 425 K HN 0.018 nan 8.250 nan 0.000 0.442 426 D N -0.022 120.391 120.400 0.021 0.000 2.178 426 D HA -0.154 4.485 4.640 -0.002 0.000 0.202 426 D C 1.510 177.928 176.300 0.195 0.000 0.974 426 D CA 0.804 54.847 54.000 0.072 0.000 0.841 426 D CB -0.158 40.702 40.800 0.099 0.000 0.953 426 D HN 0.211 nan 8.370 nan 0.000 0.478 427 F N 1.039 121.066 119.950 0.128 0.000 2.259 427 F HA -0.027 4.499 4.527 -0.002 0.000 0.298 427 F C 1.961 177.843 175.800 0.138 0.000 1.088 427 F CA 0.378 58.496 58.000 0.196 0.000 1.358 427 F CB -0.281 38.959 39.000 0.400 0.000 1.040 427 F HN -0.118 nan 8.300 nan 0.000 0.505 428 L N -0.450 120.656 121.223 -0.194 0.000 2.042 428 L HA -0.233 4.106 4.340 -0.002 0.000 0.210 428 L C 1.979 178.691 176.870 -0.264 0.000 1.076 428 L CA 1.966 56.497 54.840 -0.515 0.000 0.749 428 L CB -1.174 40.368 42.059 -0.862 0.000 0.893 428 L HN 0.177 nan 8.230 nan 0.000 0.432 429 Y N -1.057 119.109 120.300 -0.222 0.000 2.200 429 Y HA -0.190 4.359 4.550 -0.002 0.000 0.290 429 Y C 3.040 178.885 175.900 -0.092 0.000 1.137 429 Y CA 1.797 59.832 58.100 -0.109 0.000 1.163 429 Y CB -0.685 37.711 38.460 -0.108 0.000 0.988 429 Y HN 0.329 nan 8.280 nan 0.000 0.518 430 S N -0.816 114.900 115.700 0.026 0.000 2.359 430 S HA -0.303 4.166 4.470 -0.002 0.000 0.224 430 S C 2.043 176.531 174.600 -0.186 0.000 1.035 430 S CA 1.575 59.750 58.200 -0.042 0.000 1.018 430 S CB -0.768 62.450 63.200 0.030 0.000 0.876 430 S HN 0.561 nan 8.310 nan 0.000 0.448 431 Y N 0.515 120.482 120.300 -0.556 0.000 2.181 431 Y HA 0.050 4.599 4.550 -0.002 0.000 0.288 431 Y C 0.717 176.258 175.900 -0.599 0.000 1.146 431 Y CA 1.536 59.230 58.100 -0.678 0.000 1.164 431 Y CB -0.159 37.719 38.460 -0.969 0.000 0.982 431 Y HN 0.317 nan 8.280 nan 0.000 0.515 432 F N 1.692 121.548 119.950 -0.156 0.000 2.986 432 F HA 0.216 4.742 4.527 -0.002 0.000 0.297 432 F C 1.499 177.184 175.800 -0.191 0.000 1.210 432 F CA -0.528 57.362 58.000 -0.184 0.000 1.346 432 F CB -0.328 38.550 39.000 -0.204 0.000 1.007 432 F HN 0.068 nan 8.300 nan 0.000 0.512 433 K N -0.336 120.030 120.400 -0.057 0.000 2.280 433 K HA -0.167 4.152 4.320 -0.002 0.000 0.202 433 K C 1.232 177.822 176.600 -0.016 0.000 1.047 433 K CA 1.753 58.025 56.287 -0.025 0.000 0.942 433 K CB -0.287 32.188 32.500 -0.042 0.000 0.739 433 K HN 0.335 nan 8.250 nan 0.000 0.457 434 D N 1.200 121.585 120.400 -0.024 0.000 2.347 434 D HA -0.103 4.536 4.640 -0.002 0.000 0.213 434 D C 0.522 176.820 176.300 -0.004 0.000 0.985 434 D CA 0.563 54.553 54.000 -0.016 0.000 0.879 434 D CB 0.164 40.946 40.800 -0.029 0.000 0.919 434 D HN 0.252 nan 8.370 nan 0.000 0.526 435 K N 0.793 121.196 120.400 0.005 0.000 2.896 435 K HA 0.136 4.455 4.320 -0.002 0.000 0.210 435 K C 1.496 178.041 176.600 -0.092 0.000 1.116 435 K CA -0.114 56.145 56.287 -0.048 0.000 1.050 435 K CB 1.477 33.925 32.500 -0.087 0.000 0.812 435 K HN -0.009 nan 8.250 nan 0.000 0.462 436 V N -2.161 117.724 119.914 -0.049 0.000 2.594 436 V HA -0.222 3.897 4.120 -0.002 0.000 0.253 436 V C 1.357 177.456 176.094 0.009 0.000 1.069 436 V CA 1.604 63.884 62.300 -0.033 0.000 1.082 436 V CB -0.181 31.693 31.823 0.085 0.000 0.680 436 V HN 0.242 nan 8.190 nan 0.000 0.469 437 D N 0.735 121.136 120.400 0.001 0.000 2.183 437 D HA -0.049 4.590 4.640 -0.002 0.000 0.203 437 D C 2.279 178.568 176.300 -0.019 0.000 0.969 437 D CA 1.490 55.498 54.000 0.013 0.000 0.842 437 D CB 0.132 40.935 40.800 0.004 0.000 0.957 437 D HN 0.500 nan 8.370 nan 0.000 0.484 438 V N 1.308 121.178 119.914 -0.074 0.000 2.307 438 V HA -0.176 3.943 4.120 -0.002 0.000 0.245 438 V C 2.661 178.671 176.094 -0.139 0.000 1.045 438 V CA 0.960 63.184 62.300 -0.127 0.000 1.024 438 V CB -0.431 31.276 31.823 -0.193 0.000 0.651 438 V HN 0.171 nan 8.190 nan 0.000 0.449 439 L N 0.251 121.379 121.223 -0.159 0.000 2.191 439 L HA -0.178 4.160 4.340 -0.002 0.000 0.212 439 L C 1.955 178.939 176.870 0.190 0.000 1.103 439 L CA 1.681 56.454 54.840 -0.112 0.000 0.769 439 L CB -0.682 41.086 42.059 -0.485 0.000 0.908 439 L HN 0.473 nan 8.230 nan 0.000 0.438 440 N N -0.832 117.980 118.700 0.187 0.000 2.461 440 N HA -0.101 4.638 4.740 -0.002 0.000 0.188 440 N C 1.436 177.028 175.510 0.136 0.000 1.134 440 N CA 0.045 53.254 53.050 0.264 0.000 0.878 440 N CB 0.165 38.783 38.487 0.218 0.000 0.972 440 N HN 0.429 nan 8.380 nan 0.000 0.456 441 Q N 0.321 120.146 119.800 0.041 0.000 2.389 441 Q HA 0.045 4.384 4.340 -0.002 0.000 0.204 441 Q C 0.559 176.550 176.000 -0.015 0.000 0.944 441 Q CA 0.255 56.063 55.803 0.008 0.000 0.908 441 Q CB 0.530 29.252 28.738 -0.027 0.000 1.002 441 Q HN 0.200 nan 8.270 nan 0.000 0.493 442 V N 0.806 120.644 119.914 -0.127 0.000 2.583 442 V HA 0.113 4.232 4.120 -0.002 0.000 0.287 442 V C -0.327 175.590 176.094 -0.294 0.000 1.051 442 V CA -0.625 61.517 62.300 -0.263 0.000 1.010 442 V CB 1.428 32.830 31.823 -0.702 0.000 0.988 442 V HN 0.038 nan 8.190 nan 0.000 0.478 443 D N 5.612 125.980 120.400 -0.054 0.000 2.498 443 D HA 0.100 4.739 4.640 -0.002 0.000 0.229 443 D C 0.670 177.048 176.300 0.130 0.000 1.188 443 D CA 0.089 54.117 54.000 0.048 0.000 1.028 443 D CB -0.176 40.642 40.800 0.031 0.000 1.087 443 D HN 0.779 nan 8.370 nan 0.000 0.510 444 W N 2.198 123.637 121.300 0.232 0.000 2.358 444 W HA -0.151 4.508 4.660 -0.002 0.000 0.303 444 W C 2.395 178.977 176.519 0.105 0.000 1.208 444 W CA 0.553 58.013 57.345 0.191 0.000 1.274 444 W CB -0.275 29.292 29.460 0.178 0.000 1.138 444 W HN 0.400 nan 8.180 nan 0.000 0.515 445 N N 0.691 119.608 118.700 0.363 0.000 2.120 445 N HA -0.198 4.541 4.740 -0.002 0.000 0.188 445 N C 1.785 177.409 175.510 0.190 0.000 1.024 445 N CA 1.800 55.047 53.050 0.329 0.000 0.852 445 N CB -0.245 38.425 38.487 0.304 0.000 1.003 445 N HN 0.149 nan 8.380 nan 0.000 0.424 446 A N 0.384 123.270 122.820 0.111 0.000 1.855 446 A HA -0.110 4.209 4.320 -0.002 0.000 0.215 446 A C 1.977 179.527 177.584 -0.057 0.000 1.191 446 A CA 0.961 52.991 52.037 -0.012 0.000 0.613 446 A CB -1.339 17.590 19.000 -0.117 0.000 0.829 446 A HN 0.557 nan 8.150 nan 0.000 0.442 447 W N 0.091 121.318 121.300 -0.121 0.000 2.338 447 W HA -0.115 4.544 4.660 -0.002 0.000 0.304 447 W C 2.088 178.450 176.519 -0.261 0.000 1.212 447 W CA 1.375 58.610 57.345 -0.184 0.000 1.264 447 W CB -0.171 29.177 29.460 -0.188 0.000 1.142 447 W HN 0.227 nan 8.180 nan 0.000 0.512 448 L N -2.375 118.796 121.223 -0.088 0.000 2.202 448 L HA -0.081 4.258 4.340 -0.002 0.000 0.205 448 L C 1.204 177.799 176.870 -0.459 0.000 1.083 448 L CA 0.903 55.449 54.840 -0.491 0.000 0.790 448 L CB -0.457 41.011 42.059 -0.986 0.000 0.942 448 L HN 0.039 nan 8.230 nan 0.000 0.452 449 Y N -1.779 118.572 120.300 0.085 0.000 2.448 449 Y HA 0.270 4.819 4.550 -0.002 0.000 0.257 449 Y C 1.094 177.009 175.900 0.025 0.000 1.089 449 Y CA -0.883 57.252 58.100 0.058 0.000 1.245 449 Y CB 0.089 38.597 38.460 0.081 0.000 1.282 449 Y HN -0.148 nan 8.280 nan 0.000 0.529 450 S N 3.969 119.732 115.700 0.105 0.000 2.586 450 S HA 0.339 4.808 4.470 -0.002 0.000 0.274 450 S C -2.420 172.177 174.600 -0.006 0.000 1.281 450 S CA -1.168 57.056 58.200 0.039 0.000 1.035 450 S CB 1.007 64.201 63.200 -0.009 0.000 0.962 450 S HN -0.024 nan 8.310 nan 0.000 0.512 451 P HA 0.475 nan 4.420 nan 0.000 0.276 451 P C 0.430 177.701 177.300 -0.047 0.000 1.252 451 P CA 0.169 63.262 63.100 -0.011 0.000 0.802 451 P CB 0.290 31.993 31.700 0.006 0.000 1.035 452 G N -0.313 108.458 108.800 -0.047 0.000 2.660 452 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.247 452 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.247 452 G C -0.769 174.043 174.900 -0.148 0.000 1.328 452 G CA -0.682 44.373 45.100 -0.075 0.000 0.884 452 G HN 0.568 nan 8.290 nan 0.000 0.531 453 L N 1.555 122.675 121.223 -0.173 0.000 2.506 453 L HA 0.242 4.581 4.340 -0.002 0.000 0.281 453 L C -1.302 175.389 176.870 -0.300 0.000 1.228 453 L CA -1.117 53.564 54.840 -0.264 0.000 0.850 453 L CB 0.072 42.021 42.059 -0.183 0.000 1.110 453 L HN 0.418 nan 8.230 nan 0.000 0.496 454 P HA 0.009 nan 4.420 nan 0.000 0.269 454 P C -1.883 175.044 177.300 -0.623 0.000 1.217 454 P CA -0.914 61.709 63.100 -0.795 0.000 0.783 454 P CB -0.073 30.928 31.700 -1.165 0.000 0.898 455 P HA -0.007 nan 4.420 nan 0.000 0.222 455 P C 0.300 177.385 177.300 -0.358 0.000 1.147 455 P CA 1.445 64.255 63.100 -0.484 0.000 0.790 455 P CB 0.540 31.954 31.700 -0.477 0.000 0.780 456 I N -1.555 118.747 120.570 -0.446 0.000 2.752 456 I HA 0.343 4.512 4.170 -0.002 0.000 0.295 456 I C -0.992 175.052 176.117 -0.122 0.000 1.219 456 I CA -1.324 59.834 61.300 -0.237 0.000 1.030 456 I CB 2.974 40.816 38.000 -0.264 0.000 1.259 456 I HN -0.373 nan 8.210 nan 0.000 0.423 457 K N 7.829 128.150 120.400 -0.131 0.000 2.213 457 K HA 0.576 4.895 4.320 -0.002 0.000 0.270 457 K C -2.464 174.037 176.600 -0.165 0.000 1.002 457 K CA -1.523 54.569 56.287 -0.325 0.000 0.868 457 K CB 1.273 33.420 32.500 -0.588 0.000 1.093 457 K HN 0.266 nan 8.250 nan 0.000 0.454 458 P HA -0.004 nan 4.420 nan 0.000 0.272 458 P C -1.079 176.029 177.300 -0.320 0.000 1.248 458 P CA -0.296 62.679 63.100 -0.207 0.000 0.799 458 P CB 0.431 31.971 31.700 -0.267 0.000 0.997 459 N N 0.369 118.833 118.700 -0.393 0.000 2.456 459 N HA 0.245 4.984 4.740 -0.002 0.000 0.288 459 N C -0.920 174.444 175.510 -0.244 0.000 1.059 459 N CA -0.033 52.896 53.050 -0.201 0.000 0.946 459 N CB 0.500 38.916 38.487 -0.119 0.000 1.150 459 N HN 0.362 nan 8.380 nan 0.000 0.479 460 Y N -0.409 119.990 120.300 0.165 0.000 2.376 460 Y HA 0.157 4.705 4.550 -0.002 0.000 0.340 460 Y C 0.303 176.381 175.900 0.296 0.000 0.965 460 Y CA -1.160 57.143 58.100 0.338 0.000 1.078 460 Y CB 1.248 39.834 38.460 0.209 0.000 1.193 460 Y HN 0.460 nan 8.280 nan 0.000 0.452 461 D N 2.513 123.232 120.400 0.531 0.000 2.455 461 D HA 0.033 4.672 4.640 -0.002 0.000 0.241 461 D C 0.559 177.016 176.300 0.262 0.000 1.138 461 D CA 0.328 54.452 54.000 0.208 0.000 0.877 461 D CB 0.805 41.563 40.800 -0.070 0.000 1.187 461 D HN 0.418 nan 8.370 nan 0.000 0.451 462 M N 2.389 122.098 119.600 0.181 0.000 2.371 462 M HA 0.012 4.491 4.480 -0.002 0.000 0.246 462 M C 1.712 178.116 176.300 0.173 0.000 1.103 462 M CA 0.213 55.619 55.300 0.177 0.000 1.010 462 M CB -0.690 31.989 32.600 0.131 0.000 1.457 462 M HN 0.436 nan 8.290 nan 0.000 0.486 463 T N 2.091 116.735 114.554 0.150 0.000 2.565 463 T HA -0.193 4.156 4.350 -0.002 0.000 0.265 463 T C 1.889 176.673 174.700 0.140 0.000 1.082 463 T CA 1.628 63.801 62.100 0.121 0.000 1.173 463 T CB -0.404 68.521 68.868 0.096 0.000 0.864 463 T HN 0.367 nan 8.240 nan 0.000 0.425 464 L N 0.447 121.783 121.223 0.189 0.000 2.395 464 L HA 0.004 4.342 4.340 -0.002 0.000 0.218 464 L C 2.635 179.692 176.870 0.312 0.000 1.130 464 L CA 0.820 55.750 54.840 0.149 0.000 0.826 464 L CB -0.539 41.521 42.059 0.003 0.000 0.941 464 L HN 0.319 nan 8.230 nan 0.000 0.451 465 T N -1.280 113.518 114.554 0.407 0.000 3.035 465 T HA -0.045 4.303 4.350 -0.002 0.000 0.259 465 T C 1.559 176.399 174.700 0.233 0.000 1.078 465 T CA 0.741 63.068 62.100 0.378 0.000 1.132 465 T CB -0.180 68.830 68.868 0.237 0.000 0.900 465 T HN 0.371 nan 8.240 nan 0.000 0.480 466 N N 1.556 120.362 118.700 0.177 0.000 2.094 466 N HA -0.107 4.632 4.740 -0.002 0.000 0.191 466 N C 2.068 177.657 175.510 0.131 0.000 1.023 466 N CA 1.143 54.273 53.050 0.133 0.000 0.857 466 N CB -0.149 38.400 38.487 0.103 0.000 1.013 466 N HN 0.356 nan 8.380 nan 0.000 0.426 467 A N 0.122 123.019 122.820 0.128 0.000 2.014 467 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 467 A C 2.311 179.978 177.584 0.138 0.000 1.163 467 A CA 0.768 52.867 52.037 0.104 0.000 0.652 467 A CB -0.646 18.394 19.000 0.067 0.000 0.808 467 A HN 0.458 nan 8.150 nan 0.000 0.449 468 C N -0.629 118.790 119.300 0.197 0.000 2.446 468 C HA -0.022 4.437 4.460 -0.002 0.000 0.277 468 C C 2.512 177.670 174.990 0.280 0.000 1.275 468 C CA 0.807 59.986 59.018 0.268 0.000 1.727 468 C CB -1.271 26.657 27.740 0.314 0.000 2.010 468 C HN 0.634 nan 8.230 nan 0.000 0.486 469 I N 1.679 122.375 120.570 0.210 0.000 2.226 469 I HA -0.196 3.973 4.170 -0.002 0.000 0.245 469 I C 2.812 179.045 176.117 0.194 0.000 1.100 469 I CA 1.569 62.978 61.300 0.183 0.000 1.374 469 I CB -0.656 37.423 38.000 0.132 0.000 1.057 469 I HN 0.271 nan 8.210 nan 0.000 0.413 470 A N 0.772 123.693 122.820 0.168 0.000 1.883 470 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 470 A C 2.256 179.966 177.584 0.210 0.000 1.186 470 A CA 1.741 53.869 52.037 0.152 0.000 0.624 470 A CB -0.826 18.240 19.000 0.110 0.000 0.822 470 A HN 0.368 nan 8.150 nan 0.000 0.444 471 L N 0.575 121.947 121.223 0.248 0.000 2.109 471 L HA -0.082 4.257 4.340 -0.002 0.000 0.207 471 L C 2.840 180.109 176.870 0.665 0.000 1.086 471 L CA 2.515 57.559 54.840 0.340 0.000 0.760 471 L CB -0.600 41.502 42.059 0.072 0.000 0.910 471 L HN 0.535 nan 8.230 nan 0.000 0.437 472 S N -1.727 114.381 115.700 0.680 0.000 2.356 472 S HA -0.225 4.244 4.470 -0.002 0.000 0.223 472 S C 1.909 176.760 174.600 0.417 0.000 1.032 472 S CA 0.903 59.461 58.200 0.597 0.000 1.005 472 S CB -0.640 62.753 63.200 0.322 0.000 0.867 472 S HN 0.499 nan 8.310 nan 0.000 0.449 473 Q N 1.276 121.259 119.800 0.305 0.000 2.124 473 Q HA 0.038 4.377 4.340 -0.002 0.000 0.202 473 Q C 2.423 178.565 176.000 0.237 0.000 0.977 473 Q CA 1.219 57.157 55.803 0.224 0.000 0.850 473 Q CB -0.383 28.451 28.738 0.160 0.000 0.901 473 Q HN 0.658 nan 8.270 nan 0.000 0.429 474 R N -0.996 119.667 120.500 0.271 0.000 2.081 474 R HA -0.156 4.182 4.340 -0.002 0.000 0.235 474 R C 2.092 178.561 176.300 0.282 0.000 1.131 474 R CA 1.479 57.716 56.100 0.228 0.000 0.960 474 R CB -0.259 30.177 30.300 0.227 0.000 0.856 474 R HN 0.301 nan 8.270 nan 0.000 0.436 475 W N 0.665 122.158 121.300 0.322 0.000 2.381 475 W HA -0.025 4.634 4.660 -0.002 0.000 0.301 475 W C 1.958 178.582 176.519 0.176 0.000 1.205 475 W CA 0.613 58.063 57.345 0.174 0.000 1.285 475 W CB -0.175 29.360 29.460 0.125 0.000 1.133 475 W HN -0.008 nan 8.180 nan 0.000 0.521 476 I N -0.028 120.771 120.570 0.381 0.000 2.286 476 I HA -0.275 3.894 4.170 -0.002 0.000 0.248 476 I C 2.303 178.545 176.117 0.209 0.000 1.115 476 I CA 1.897 63.346 61.300 0.247 0.000 1.392 476 I CB -0.776 37.328 38.000 0.174 0.000 1.065 476 I HN 0.016 nan 8.210 nan 0.000 0.418 477 T N -1.576 113.093 114.554 0.191 0.000 3.086 477 T HA 0.433 4.782 4.350 -0.002 0.000 0.250 477 T C 0.765 175.551 174.700 0.143 0.000 1.074 477 T CA -0.124 62.061 62.100 0.142 0.000 0.988 477 T CB -0.209 68.719 68.868 0.101 0.000 0.988 477 T HN 0.189 nan 8.240 nan 0.000 0.530 478 A N 1.758 124.689 122.820 0.184 0.000 2.540 478 A HA 0.415 4.734 4.320 -0.002 0.000 0.239 478 A C 0.402 178.088 177.584 0.171 0.000 1.061 478 A CA 0.027 52.134 52.037 0.117 0.000 0.758 478 A CB 0.182 19.219 19.000 0.062 0.000 0.991 478 A HN 0.583 nan 8.150 nan 0.000 0.502 479 K N 0.593 121.037 120.400 0.074 0.000 2.303 479 K HA 0.313 4.631 4.320 -0.002 0.000 0.233 479 K C 0.428 177.049 176.600 0.035 0.000 1.046 479 K CA -0.969 55.381 56.287 0.105 0.000 0.895 479 K CB 0.604 33.135 32.500 0.051 0.000 1.220 479 K HN 0.604 nan 8.250 nan 0.000 0.470 480 E N 1.522 121.761 120.200 0.064 0.000 2.097 480 E HA -0.211 4.137 4.350 -0.002 0.000 0.196 480 E C 1.132 177.710 176.600 -0.036 0.000 1.000 480 E CA 1.676 58.094 56.400 0.029 0.000 0.804 480 E CB -0.339 29.385 29.700 0.040 0.000 0.740 480 E HN 0.647 nan 8.360 nan 0.000 0.454 481 D N 0.127 120.499 120.400 -0.048 0.000 2.378 481 D HA -0.106 4.533 4.640 -0.002 0.000 0.227 481 D C 0.625 176.839 176.300 -0.144 0.000 1.012 481 D CA 0.431 54.383 54.000 -0.080 0.000 0.905 481 D CB -0.108 40.654 40.800 -0.064 0.000 0.895 481 D HN 0.070 nan 8.370 nan 0.000 0.532 482 D N 0.026 120.316 120.400 -0.183 0.000 2.355 482 D HA 0.075 4.713 4.640 -0.002 0.000 0.206 482 D C 2.254 178.289 176.300 -0.440 0.000 1.010 482 D CA -0.055 53.734 54.000 -0.352 0.000 0.875 482 D CB 0.460 41.045 40.800 -0.358 0.000 0.966 482 D HN 0.259 nan 8.370 nan 0.000 0.512 483 L N 1.560 122.656 121.223 -0.211 0.000 2.042 483 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 483 L C 1.959 178.789 176.870 -0.067 0.000 1.076 483 L CA 1.549 56.348 54.840 -0.069 0.000 0.749 483 L CB -0.687 41.339 42.059 -0.056 0.000 0.893 483 L HN 0.099 nan 8.230 nan 0.000 0.432 484 N N -1.162 117.466 118.700 -0.120 0.000 2.381 484 N HA -0.134 4.605 4.740 -0.002 0.000 0.182 484 N C 1.572 177.002 175.510 -0.134 0.000 1.025 484 N CA 1.118 54.112 53.050 -0.094 0.000 0.888 484 N CB -0.221 38.216 38.487 -0.084 0.000 0.965 484 N HN 0.076 nan 8.380 nan 0.000 0.438 485 S N -0.541 114.999 115.700 -0.266 0.000 2.470 485 S HA 0.130 4.599 4.470 -0.002 0.000 0.225 485 S C 0.092 174.517 174.600 -0.293 0.000 1.006 485 S CA 0.012 58.031 58.200 -0.300 0.000 0.934 485 S CB -0.242 62.720 63.200 -0.397 0.000 0.778 485 S HN 0.164 nan 8.310 nan 0.000 0.517 486 F N 3.013 122.845 119.950 -0.198 0.000 2.545 486 F HA 0.357 4.883 4.527 -0.002 0.000 0.348 486 F C 0.960 176.719 175.800 -0.069 0.000 1.163 486 F CA -0.129 57.773 58.000 -0.163 0.000 1.331 486 F CB 0.248 39.064 39.000 -0.306 0.000 1.138 486 F HN 0.074 nan 8.300 nan 0.000 0.602 487 N N -0.059 118.788 118.700 0.245 0.000 3.043 487 N HA 0.261 5.000 4.740 -0.002 0.000 0.243 487 N C -0.007 175.662 175.510 0.265 0.000 1.347 487 N CA 0.086 53.230 53.050 0.156 0.000 0.896 487 N CB 1.610 40.145 38.487 0.080 0.000 1.501 487 N HN 0.522 nan 8.380 nan 0.000 0.504 488 A N 0.545 123.472 122.820 0.179 0.000 2.070 488 A HA -0.115 4.204 4.320 -0.002 0.000 0.220 488 A C 1.816 179.455 177.584 0.092 0.000 1.159 488 A CA 2.495 54.638 52.037 0.176 0.000 0.656 488 A CB -0.967 18.081 19.000 0.081 0.000 0.800 488 A HN 0.829 nan 8.150 nan 0.000 0.453 489 T N -2.164 112.435 114.554 0.076 0.000 2.929 489 T HA -0.146 4.203 4.350 -0.002 0.000 0.271 489 T C 1.143 175.860 174.700 0.028 0.000 1.085 489 T CA 1.324 63.445 62.100 0.035 0.000 1.125 489 T CB -0.496 68.388 68.868 0.026 0.000 0.874 489 T HN 0.401 nan 8.240 nan 0.000 0.494 490 D N 1.714 122.165 120.400 0.085 0.000 2.228 490 D HA -0.048 4.591 4.640 -0.002 0.000 0.203 490 D C 1.736 177.977 176.300 -0.099 0.000 0.988 490 D CA 0.884 54.916 54.000 0.054 0.000 0.864 490 D CB -0.211 40.727 40.800 0.231 0.000 0.928 490 D HN 0.455 nan 8.370 nan 0.000 0.469 491 L N -0.001 121.132 121.223 -0.150 0.000 2.607 491 L HA 0.117 4.456 4.340 -0.002 0.000 0.228 491 L C 2.182 178.984 176.870 -0.114 0.000 1.123 491 L CA -0.049 54.661 54.840 -0.217 0.000 0.890 491 L CB -0.058 41.830 42.059 -0.285 0.000 1.103 491 L HN -0.067 nan 8.230 nan 0.000 0.468 492 K N 0.969 121.328 120.400 -0.069 0.000 2.074 492 K HA -0.209 4.110 4.320 -0.002 0.000 0.209 492 K C 0.776 177.348 176.600 -0.047 0.000 1.048 492 K CA 1.833 58.093 56.287 -0.045 0.000 0.926 492 K CB 0.164 32.648 32.500 -0.027 0.000 0.713 492 K HN 0.267 nan 8.250 nan 0.000 0.444 493 D N 0.399 120.771 120.400 -0.047 0.000 2.368 493 D HA 0.099 4.738 4.640 -0.002 0.000 0.218 493 D C -0.184 176.085 176.300 -0.052 0.000 1.112 493 D CA 0.087 54.061 54.000 -0.043 0.000 0.834 493 D CB 0.324 41.105 40.800 -0.031 0.000 0.953 493 D HN 0.191 nan 8.370 nan 0.000 0.505 494 L N 1.545 122.729 121.223 -0.065 0.000 2.305 494 L HA 0.197 4.536 4.340 -0.002 0.000 0.281 494 L C 1.194 178.025 176.870 -0.065 0.000 1.085 494 L CA -0.485 54.317 54.840 -0.063 0.000 0.813 494 L CB 1.312 43.325 42.059 -0.078 0.000 1.157 494 L HN -0.094 nan 8.230 nan 0.000 0.436 495 S N 0.999 116.658 115.700 -0.068 0.000 2.634 495 S HA 0.062 4.531 4.470 -0.002 0.000 0.261 495 S C 1.237 175.789 174.600 -0.080 0.000 1.271 495 S CA -0.076 58.075 58.200 -0.081 0.000 0.985 495 S CB 1.533 64.686 63.200 -0.079 0.000 0.968 495 S HN 0.641 nan 8.310 nan 0.000 0.568 496 S N 0.154 115.758 115.700 -0.160 0.000 2.370 496 S HA -0.202 4.267 4.470 -0.002 0.000 0.226 496 S C 1.656 176.165 174.600 -0.151 0.000 1.033 496 S CA 1.854 59.934 58.200 -0.199 0.000 1.011 496 S CB -1.066 61.946 63.200 -0.314 0.000 0.852 496 S HN 0.827 nan 8.310 nan 0.000 0.457 497 H N 0.506 119.608 119.070 0.054 0.000 2.387 497 H HA 0.042 4.597 4.556 -0.002 0.000 0.299 497 H C 2.471 177.956 175.328 0.262 0.000 1.090 497 H CA 1.681 57.837 56.048 0.181 0.000 1.332 497 H CB -0.106 29.807 29.762 0.252 0.000 1.386 497 H HN 0.482 nan 8.280 nan 0.000 0.516 498 Q N -0.260 119.672 119.800 0.221 0.000 2.187 498 Q HA -0.076 4.263 4.340 -0.002 0.000 0.199 498 Q C 1.804 177.946 176.000 0.236 0.000 0.957 498 Q CA 0.446 56.406 55.803 0.262 0.000 0.857 498 Q CB 0.108 28.893 28.738 0.078 0.000 0.929 498 Q HN 0.276 nan 8.270 nan 0.000 0.453 499 L N 1.204 122.503 121.223 0.127 0.000 2.017 499 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 499 L C 1.978 178.918 176.870 0.116 0.000 1.073 499 L CA 1.767 56.671 54.840 0.108 0.000 0.745 499 L CB -0.761 41.298 42.059 -0.001 0.000 0.894 499 L HN 0.215 nan 8.230 nan 0.000 0.432 500 N N -0.495 118.253 118.700 0.079 0.000 2.069 500 N HA -0.261 4.478 4.740 -0.002 0.000 0.191 500 N C 1.875 177.440 175.510 0.091 0.000 1.031 500 N CA 1.601 54.685 53.050 0.057 0.000 0.852 500 N CB -0.050 38.499 38.487 0.103 0.000 1.018 500 N HN 0.343 nan 8.380 nan 0.000 0.423 501 E N -0.515 119.802 120.200 0.194 0.000 2.106 501 E HA -0.130 4.218 4.350 -0.002 0.000 0.192 501 E C 1.749 178.438 176.600 0.149 0.000 0.984 501 E CA 0.762 57.251 56.400 0.149 0.000 0.806 501 E CB -0.688 29.144 29.700 0.219 0.000 0.750 501 E HN 0.457 nan 8.360 nan 0.000 0.458 502 F N 0.883 120.880 119.950 0.078 0.000 2.091 502 F HA -0.181 4.344 4.527 -0.002 0.000 0.299 502 F C 1.736 177.549 175.800 0.023 0.000 1.103 502 F CA 1.729 59.767 58.000 0.064 0.000 1.228 502 F CB -0.515 38.522 39.000 0.062 0.000 0.984 502 F HN 0.086 nan 8.300 nan 0.000 0.477 503 L N -0.036 120.972 121.223 -0.358 0.000 2.056 503 L HA -0.140 4.199 4.340 -0.002 0.000 0.207 503 L C 2.860 179.562 176.870 -0.280 0.000 1.078 503 L CA 1.077 55.638 54.840 -0.466 0.000 0.749 503 L CB -1.232 40.643 42.059 -0.306 0.000 0.901 503 L HN 0.289 nan 8.230 nan 0.000 0.433 504 A N -0.269 122.461 122.820 -0.150 0.000 1.883 504 A HA -0.282 4.037 4.320 -0.002 0.000 0.217 504 A C 2.226 179.746 177.584 -0.107 0.000 1.186 504 A CA 1.811 53.787 52.037 -0.102 0.000 0.624 504 A CB -0.532 18.440 19.000 -0.047 0.000 0.822 504 A HN 0.484 nan 8.150 nan 0.000 0.444 505 Q N -1.110 118.633 119.800 -0.094 0.000 2.084 505 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 505 Q C 2.200 178.144 176.000 -0.093 0.000 0.978 505 Q CA 1.885 57.654 55.803 -0.058 0.000 0.844 505 Q CB -0.389 28.356 28.738 0.012 0.000 0.898 505 Q HN 0.690 nan 8.270 nan 0.000 0.426 506 T N 1.483 115.911 114.554 -0.211 0.000 2.821 506 T HA -0.124 4.225 4.350 -0.002 0.000 0.267 506 T C 1.711 176.323 174.700 -0.148 0.000 1.046 506 T CA 0.826 62.805 62.100 -0.203 0.000 1.139 506 T CB -0.202 68.411 68.868 -0.425 0.000 0.871 506 T HN 0.112 nan 8.240 nan 0.000 0.454 507 L N 1.330 122.450 121.223 -0.172 0.000 2.191 507 L HA -0.032 4.307 4.340 -0.002 0.000 0.212 507 L C 2.308 179.112 176.870 -0.111 0.000 1.103 507 L CA 1.616 56.365 54.840 -0.151 0.000 0.769 507 L CB -0.687 41.267 42.059 -0.175 0.000 0.908 507 L HN 0.245 nan 8.230 nan 0.000 0.438 508 Q N -0.797 118.951 119.800 -0.087 0.000 2.291 508 Q HA -0.086 4.252 4.340 -0.002 0.000 0.206 508 Q C 0.967 176.939 176.000 -0.047 0.000 0.976 508 Q CA 0.750 56.517 55.803 -0.061 0.000 0.875 508 Q CB 0.056 28.770 28.738 -0.040 0.000 0.927 508 Q HN 0.412 nan 8.270 nan 0.000 0.450 509 R N -0.259 120.215 120.500 -0.043 0.000 2.507 509 R HA 0.332 4.671 4.340 -0.002 0.000 0.298 509 R C -0.125 176.152 176.300 -0.038 0.000 0.999 509 R CA -0.080 56.005 56.100 -0.025 0.000 1.082 509 R CB 0.346 30.649 30.300 0.006 0.000 1.246 509 R HN 0.028 nan 8.270 nan 0.000 0.553 510 A N 3.103 125.883 122.820 -0.066 0.000 2.425 510 A HA 0.386 4.705 4.320 -0.002 0.000 0.242 510 A C -1.744 175.794 177.584 -0.077 0.000 1.077 510 A CA -0.825 51.162 52.037 -0.083 0.000 0.781 510 A CB -0.236 18.695 19.000 -0.116 0.000 1.020 510 A HN 0.016 nan 8.150 nan 0.000 0.494 511 P HA 0.436 nan 4.420 nan 0.000 0.278 511 P C -1.017 176.235 177.300 -0.081 0.000 1.238 511 P CA -0.312 62.725 63.100 -0.105 0.000 0.794 511 P CB 0.660 32.286 31.700 -0.123 0.000 0.955 512 L N 4.102 125.277 121.223 -0.079 0.000 2.375 512 L HA 0.481 4.819 4.340 -0.002 0.000 0.268 512 L C -2.031 174.769 176.870 -0.116 0.000 1.058 512 L CA -2.019 52.791 54.840 -0.051 0.000 0.803 512 L CB -0.099 41.977 42.059 0.028 0.000 1.212 512 L HN 0.298 nan 8.230 nan 0.000 0.451 513 P HA -0.024 nan 4.420 nan 0.000 0.266 513 P C 0.517 177.700 177.300 -0.195 0.000 1.195 513 P CA -0.245 62.687 63.100 -0.280 0.000 0.768 513 P CB 0.487 31.821 31.700 -0.610 0.000 0.838 514 L N 4.174 125.290 121.223 -0.178 0.000 2.012 514 L HA -0.095 4.244 4.340 -0.002 0.000 0.210 514 L C 2.252 178.989 176.870 -0.221 0.000 1.073 514 L CA 2.642 57.355 54.840 -0.211 0.000 0.748 514 L CB -1.664 40.286 42.059 -0.181 0.000 0.891 514 L HN 0.539 nan 8.230 nan 0.000 0.431 515 G N -2.110 106.622 108.800 -0.115 0.000 2.450 515 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.220 515 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.220 515 G C 1.316 176.285 174.900 0.116 0.000 1.130 515 G CA 1.108 46.195 45.100 -0.022 0.000 0.760 515 G HN 0.550 nan 8.290 nan 0.000 0.557 516 H N 0.152 119.201 119.070 -0.036 0.000 2.395 516 H HA 0.077 4.632 4.556 -0.002 0.000 0.299 516 H C 2.603 177.942 175.328 0.018 0.000 1.070 516 H CA 0.441 56.548 56.048 0.098 0.000 1.356 516 H CB -0.081 29.780 29.762 0.164 0.000 1.401 516 H HN 0.233 nan 8.280 nan 0.000 0.524 517 I N 0.735 121.294 120.570 -0.019 0.000 2.439 517 I HA -0.149 4.020 4.170 -0.002 0.000 0.251 517 I C 1.938 177.868 176.117 -0.312 0.000 1.139 517 I CA 0.920 62.130 61.300 -0.151 0.000 1.438 517 I CB -0.670 37.201 38.000 -0.215 0.000 1.085 517 I HN 0.205 nan 8.210 nan 0.000 0.427 518 K N 0.484 120.540 120.400 -0.574 0.000 2.057 518 K HA -0.217 4.102 4.320 -0.002 0.000 0.207 518 K C 2.215 178.703 176.600 -0.187 0.000 1.049 518 K CA 1.232 57.143 56.287 -0.626 0.000 0.931 518 K CB -0.180 31.978 32.500 -0.570 0.000 0.714 518 K HN 0.016 nan 8.250 nan 0.000 0.440 519 R N 1.570 122.023 120.500 -0.079 0.000 2.105 519 R HA -0.068 4.271 4.340 -0.002 0.000 0.239 519 R C 2.085 178.362 176.300 -0.038 0.000 1.135 519 R CA 1.472 57.582 56.100 0.018 0.000 0.967 519 R CB -0.399 29.980 30.300 0.131 0.000 0.861 519 R HN 0.221 nan 8.270 nan 0.000 0.442 520 M N -0.158 119.339 119.600 -0.172 0.000 2.086 520 M HA -0.216 4.263 4.480 -0.002 0.000 0.261 520 M C 2.061 178.116 176.300 -0.409 0.000 1.067 520 M CA 2.182 57.142 55.300 -0.567 0.000 1.116 520 M CB -0.164 32.028 32.600 -0.679 0.000 1.348 520 M HN 0.218 nan 8.290 nan 0.000 0.407 521 Q N 0.781 120.579 119.800 -0.004 0.000 2.124 521 Q HA -0.246 4.093 4.340 -0.002 0.000 0.202 521 Q C 1.663 177.647 176.000 -0.025 0.000 0.977 521 Q CA 2.422 58.287 55.803 0.104 0.000 0.850 521 Q CB -0.441 28.676 28.738 0.632 0.000 0.901 521 Q HN 0.702 nan 8.270 nan 0.000 0.429 522 E N -0.881 119.304 120.200 -0.025 0.000 2.077 522 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 522 E C 1.682 178.226 176.600 -0.092 0.000 0.989 522 E CA 1.788 58.172 56.400 -0.026 0.000 0.800 522 E CB 0.081 29.775 29.700 -0.010 0.000 0.746 522 E HN 0.412 nan 8.360 nan 0.000 0.452 523 V N -2.030 117.754 119.914 -0.216 0.000 2.992 523 V HA 0.018 4.137 4.120 -0.002 0.000 0.250 523 V C 1.392 177.372 176.094 -0.190 0.000 1.090 523 V CA 0.609 62.770 62.300 -0.233 0.000 1.101 523 V CB -0.391 31.250 31.823 -0.303 0.000 0.743 523 V HN 0.183 nan 8.190 nan 0.000 0.468 524 Y N 0.403 120.487 120.300 -0.360 0.000 2.444 524 Y HA 0.388 4.937 4.550 -0.002 0.000 0.252 524 Y C 1.376 176.937 175.900 -0.566 0.000 1.091 524 Y CA -0.720 57.009 58.100 -0.618 0.000 1.276 524 Y CB -0.883 36.775 38.460 -1.337 0.000 1.170 524 Y HN 0.463 nan 8.280 nan 0.000 0.517 525 N N 0.074 118.605 118.700 -0.282 0.000 2.740 525 N HA -0.245 4.494 4.740 -0.002 0.000 0.248 525 N C 0.041 175.461 175.510 -0.150 0.000 1.062 525 N CA -0.078 52.886 53.050 -0.144 0.000 0.704 525 N CB -0.940 37.512 38.487 -0.057 0.000 0.968 525 N HN 0.054 nan 8.380 nan 0.000 0.547 526 F N 0.323 120.025 119.950 -0.414 0.000 2.307 526 F HA -0.097 4.429 4.527 -0.002 0.000 0.301 526 F C 2.135 177.657 175.800 -0.463 0.000 1.076 526 F CA 1.142 58.707 58.000 -0.724 0.000 1.383 526 F CB -0.684 37.247 39.000 -1.781 0.000 1.055 526 F HN 0.353 nan 8.300 nan 0.000 0.526 527 N N -0.275 118.472 118.700 0.077 0.000 2.272 527 N HA -0.150 4.589 4.740 -0.002 0.000 0.185 527 N C 1.758 177.339 175.510 0.118 0.000 1.014 527 N CA 0.801 54.009 53.050 0.264 0.000 0.870 527 N CB -0.166 38.474 38.487 0.255 0.000 0.975 527 N HN 0.227 nan 8.380 nan 0.000 0.433 528 A N 0.388 123.245 122.820 0.061 0.000 2.251 528 A HA 0.175 4.494 4.320 -0.002 0.000 0.209 528 A C 0.745 178.344 177.584 0.024 0.000 1.187 528 A CA -0.062 51.997 52.037 0.037 0.000 0.823 528 A CB 0.082 19.096 19.000 0.023 0.000 0.846 528 A HN 0.117 nan 8.150 nan 0.000 0.486 529 I N 0.826 121.410 120.570 0.023 0.000 2.428 529 I HA 0.121 4.290 4.170 -0.002 0.000 0.289 529 I C 0.292 176.408 176.117 -0.003 0.000 1.019 529 I CA -0.395 60.907 61.300 0.003 0.000 1.351 529 I CB 1.008 38.997 38.000 -0.017 0.000 1.412 529 I HN 0.169 nan 8.210 nan 0.000 0.513 530 N N 3.444 122.137 118.700 -0.011 0.000 2.184 530 N HA -0.010 4.729 4.740 -0.002 0.000 0.206 530 N C 0.358 175.853 175.510 -0.025 0.000 1.151 530 N CA 0.035 53.076 53.050 -0.014 0.000 0.878 530 N CB 0.137 38.620 38.487 -0.007 0.000 1.014 530 N HN 0.559 nan 8.380 nan 0.000 0.512 531 N N 2.123 120.806 118.700 -0.029 0.000 2.374 531 N HA -0.076 4.663 4.740 -0.002 0.000 0.269 531 N C 1.205 176.678 175.510 -0.061 0.000 1.310 531 N CA 0.289 53.321 53.050 -0.030 0.000 0.877 531 N CB 0.798 39.260 38.487 -0.041 0.000 1.096 531 N HN 0.145 nan 8.380 nan 0.000 0.484 532 S N 3.593 119.253 115.700 -0.068 0.000 2.383 532 S HA -0.097 4.372 4.470 -0.002 0.000 0.227 532 S C 1.278 175.655 174.600 -0.372 0.000 1.026 532 S CA 0.601 58.655 58.200 -0.244 0.000 0.981 532 S CB -0.033 63.057 63.200 -0.183 0.000 0.818 532 S HN 0.607 nan 8.310 nan 0.000 0.472 533 E N 1.467 121.619 120.200 -0.081 0.000 2.072 533 E HA 0.010 4.359 4.350 -0.002 0.000 0.191 533 E C 2.131 178.762 176.600 0.052 0.000 0.985 533 E CA 1.027 57.470 56.400 0.073 0.000 0.801 533 E CB -0.380 29.425 29.700 0.174 0.000 0.750 533 E HN 0.616 nan 8.360 nan 0.000 0.452 534 I N 0.476 121.031 120.570 -0.026 0.000 2.286 534 I HA -0.210 3.959 4.170 -0.002 0.000 0.245 534 I C 2.790 178.859 176.117 -0.081 0.000 1.104 534 I CA 0.822 62.069 61.300 -0.088 0.000 1.397 534 I CB -0.202 37.708 38.000 -0.150 0.000 1.072 534 I HN -0.010 nan 8.210 nan 0.000 0.417 535 R N 0.664 121.127 120.500 -0.061 0.000 2.092 535 R HA -0.215 4.123 4.340 -0.002 0.000 0.231 535 R C 2.420 178.723 176.300 0.006 0.000 1.119 535 R CA 1.429 57.538 56.100 0.015 0.000 0.970 535 R CB -0.350 29.938 30.300 -0.020 0.000 0.864 535 R HN 0.228 nan 8.270 nan 0.000 0.440 536 F N 1.514 121.301 119.950 -0.270 0.000 2.065 536 F HA -0.229 4.297 4.527 -0.002 0.000 0.298 536 F C 1.969 177.698 175.800 -0.118 0.000 1.112 536 F CA 1.859 59.693 58.000 -0.276 0.000 1.212 536 F CB -0.221 38.514 39.000 -0.441 0.000 0.975 536 F HN -0.079 nan 8.300 nan 0.000 0.476 537 R N -0.562 119.759 120.500 -0.299 0.000 2.115 537 R HA -0.178 4.161 4.340 -0.002 0.000 0.226 537 R C 2.396 178.569 176.300 -0.210 0.000 1.100 537 R CA 1.326 57.188 56.100 -0.396 0.000 0.980 537 R CB -1.062 29.124 30.300 -0.191 0.000 0.875 537 R HN 0.653 nan 8.270 nan 0.000 0.445 538 W N 1.839 122.956 121.300 -0.306 0.000 2.354 538 W HA -0.188 4.471 4.660 -0.002 0.000 0.315 538 W C 1.282 177.705 176.519 -0.160 0.000 1.206 538 W CA 1.160 58.369 57.345 -0.227 0.000 1.290 538 W CB -0.163 29.177 29.460 -0.200 0.000 1.152 538 W HN 0.043 nan 8.180 nan 0.000 0.489 539 L N 0.721 121.759 121.223 -0.308 0.000 2.083 539 L HA -0.200 4.139 4.340 -0.002 0.000 0.209 539 L C 2.855 179.496 176.870 -0.383 0.000 1.083 539 L CA 1.301 55.879 54.840 -0.437 0.000 0.752 539 L CB -0.951 40.955 42.059 -0.256 0.000 0.899 539 L HN -0.039 nan 8.230 nan 0.000 0.433 540 R N -0.164 120.109 120.500 -0.379 0.000 2.105 540 R HA -0.193 4.146 4.340 -0.002 0.000 0.239 540 R C 2.229 178.346 176.300 -0.306 0.000 1.135 540 R CA 1.327 57.212 56.100 -0.358 0.000 0.967 540 R CB -0.468 29.540 30.300 -0.488 0.000 0.861 540 R HN 0.214 nan 8.270 nan 0.000 0.442 541 L N 0.397 121.433 121.223 -0.311 0.000 2.072 541 L HA -0.124 4.215 4.340 -0.002 0.000 0.205 541 L C 2.126 178.819 176.870 -0.295 0.000 1.079 541 L CA 1.584 56.267 54.840 -0.261 0.000 0.752 541 L CB -0.448 41.499 42.059 -0.186 0.000 0.906 541 L HN 0.147 nan 8.230 nan 0.000 0.436 542 C N -0.376 118.669 119.300 -0.426 0.000 2.432 542 C HA -0.125 4.334 4.460 -0.002 0.000 0.277 542 C C 2.707 177.562 174.990 -0.225 0.000 1.249 542 C CA 0.510 59.331 59.018 -0.328 0.000 1.725 542 C CB -0.881 26.566 27.740 -0.489 0.000 2.028 542 C HN 0.534 nan 8.230 nan 0.000 0.477 543 I N 0.718 121.131 120.570 -0.262 0.000 2.233 543 I HA -0.160 4.009 4.170 -0.002 0.000 0.243 543 I C 2.543 178.431 176.117 -0.381 0.000 1.093 543 I CA 1.606 62.758 61.300 -0.247 0.000 1.380 543 I CB -1.532 36.390 38.000 -0.130 0.000 1.067 543 I HN 0.511 nan 8.210 nan 0.000 0.413 544 Q N 0.114 119.745 119.800 -0.282 0.000 2.291 544 Q HA -0.090 4.249 4.340 -0.002 0.000 0.206 544 Q C 1.827 177.655 176.000 -0.286 0.000 0.976 544 Q CA 1.172 56.819 55.803 -0.259 0.000 0.875 544 Q CB -0.044 28.580 28.738 -0.190 0.000 0.927 544 Q HN 0.359 nan 8.270 nan 0.000 0.450 545 S N 0.295 115.825 115.700 -0.283 0.000 2.605 545 S HA 0.050 4.519 4.470 -0.002 0.000 0.217 545 S C -0.134 174.287 174.600 -0.298 0.000 0.958 545 S CA -0.060 57.993 58.200 -0.245 0.000 0.919 545 S CB 0.356 63.444 63.200 -0.187 0.000 0.780 545 S HN 0.205 nan 8.310 nan 0.000 0.507 546 K N -0.159 119.916 120.400 -0.541 0.000 3.251 546 K HA -0.143 4.175 4.320 -0.002 0.000 0.282 546 K C -0.901 175.587 176.600 -0.187 0.000 1.201 546 K CA 0.476 56.297 56.287 -0.776 0.000 0.827 546 K CB -2.049 30.216 32.500 -0.391 0.000 1.286 546 K HN 0.548 nan 8.250 nan 0.000 0.503 547 W N 2.978 124.104 121.300 -0.291 0.000 2.357 547 W HA 0.227 4.886 4.660 -0.002 0.000 0.317 547 W C 1.090 177.649 176.519 0.067 0.000 1.101 547 W CA -0.962 56.327 57.345 -0.093 0.000 1.380 547 W CB -0.008 29.356 29.460 -0.161 0.000 1.266 547 W HN 0.168 nan 8.180 nan 0.000 0.419 548 E N 2.013 122.474 120.200 0.435 0.000 2.153 548 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 548 E C 1.164 177.748 176.600 -0.027 0.000 0.988 548 E CA 1.324 57.880 56.400 0.260 0.000 0.811 548 E CB 0.268 30.087 29.700 0.198 0.000 0.746 548 E HN 0.449 nan 8.360 nan 0.000 0.466 549 D N 0.429 120.676 120.400 -0.255 0.000 2.310 549 D HA -0.094 4.545 4.640 -0.002 0.000 0.212 549 D C 1.566 177.506 176.300 -0.600 0.000 0.965 549 D CA 0.725 54.444 54.000 -0.469 0.000 0.879 549 D CB 0.140 40.575 40.800 -0.609 0.000 0.921 549 D HN 0.151 nan 8.370 nan 0.000 0.510 550 A N 0.376 122.811 122.820 -0.641 0.000 2.178 550 A HA 0.061 4.380 4.320 -0.002 0.000 0.211 550 A C 2.177 179.610 177.584 -0.252 0.000 1.157 550 A CA -0.121 51.617 52.037 -0.498 0.000 0.780 550 A CB -0.226 18.480 19.000 -0.489 0.000 0.828 550 A HN 0.096 nan 8.150 nan 0.000 0.476 551 I N 0.926 121.407 120.570 -0.149 0.000 2.127 551 I HA -0.184 3.985 4.170 -0.002 0.000 0.241 551 I C -0.263 175.787 176.117 -0.111 0.000 1.075 551 I CA 1.732 62.983 61.300 -0.081 0.000 1.334 551 I CB -0.867 37.102 38.000 -0.051 0.000 1.040 551 I HN 0.259 nan 8.210 nan 0.000 0.405 552 P HA -0.130 nan 4.420 nan 0.000 0.219 552 P C 1.994 179.227 177.300 -0.113 0.000 1.150 552 P CA 1.455 64.494 63.100 -0.102 0.000 0.814 552 P CB -0.041 31.606 31.700 -0.087 0.000 0.787 553 L N -0.315 120.824 121.223 -0.139 0.000 2.012 553 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 553 L C 2.771 179.563 176.870 -0.131 0.000 1.073 553 L CA 1.942 56.705 54.840 -0.129 0.000 0.748 553 L CB -1.295 40.670 42.059 -0.157 0.000 0.891 553 L HN -0.033 nan 8.230 nan 0.000 0.431 554 A N -0.192 122.534 122.820 -0.156 0.000 1.898 554 A HA -0.118 4.200 4.320 -0.002 0.000 0.216 554 A C 2.255 179.721 177.584 -0.196 0.000 1.181 554 A CA 1.116 53.055 52.037 -0.163 0.000 0.620 554 A CB -0.610 18.293 19.000 -0.161 0.000 0.819 554 A HN 0.336 nan 8.150 nan 0.000 0.442 555 L N -0.718 120.393 121.223 -0.186 0.000 2.083 555 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 555 L C 2.631 179.384 176.870 -0.195 0.000 1.083 555 L CA 1.981 56.689 54.840 -0.219 0.000 0.752 555 L CB -0.327 41.652 42.059 -0.134 0.000 0.899 555 L HN 0.478 nan 8.230 nan 0.000 0.433 556 K N 0.144 120.464 120.400 -0.133 0.000 2.025 556 K HA -0.223 4.096 4.320 -0.002 0.000 0.207 556 K C 2.232 178.771 176.600 -0.101 0.000 1.049 556 K CA 1.505 57.734 56.287 -0.096 0.000 0.933 556 K CB -0.100 32.360 32.500 -0.066 0.000 0.714 556 K HN 0.107 nan 8.250 nan 0.000 0.438 557 M N 0.057 119.594 119.600 -0.104 0.000 2.159 557 M HA -0.108 4.371 4.480 -0.002 0.000 0.263 557 M C 1.940 178.185 176.300 -0.091 0.000 1.063 557 M CA 1.755 57.006 55.300 -0.082 0.000 1.110 557 M CB -0.083 32.471 32.600 -0.077 0.000 1.374 557 M HN 0.282 nan 8.290 nan 0.000 0.411 558 A N -0.414 122.295 122.820 -0.185 0.000 2.019 558 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 558 A C 2.027 179.501 177.584 -0.182 0.000 1.164 558 A CA 2.114 53.990 52.037 -0.267 0.000 0.644 558 A CB -0.936 17.639 19.000 -0.707 0.000 0.805 558 A HN 0.708 nan 8.150 nan 0.000 0.449 559 T N -4.222 110.217 114.554 -0.192 0.000 2.978 559 T HA 0.165 4.514 4.350 -0.002 0.000 0.248 559 T C 1.389 176.038 174.700 -0.086 0.000 1.018 559 T CA 0.638 62.624 62.100 -0.190 0.000 1.026 559 T CB -0.086 68.511 68.868 -0.452 0.000 1.032 559 T HN 0.468 nan 8.240 nan 0.000 0.485 560 E N 1.274 121.444 120.200 -0.050 0.000 2.418 560 E HA 0.037 4.385 4.350 -0.002 0.000 0.197 560 E C 0.437 177.054 176.600 0.027 0.000 1.026 560 E CA 0.434 56.835 56.400 0.002 0.000 0.862 560 E CB 0.117 29.816 29.700 -0.002 0.000 0.799 560 E HN 0.749 nan 8.360 nan 0.000 0.518 561 Q N -2.265 117.554 119.800 0.032 0.000 2.501 561 Q HA 0.522 4.860 4.340 -0.002 0.000 0.288 561 Q C 0.080 176.120 176.000 0.067 0.000 1.051 561 Q CA -0.826 55.015 55.803 0.063 0.000 0.788 561 Q CB 1.195 29.987 28.738 0.090 0.000 1.469 561 Q HN -0.058 nan 8.270 nan 0.000 0.416 562 G N 0.027 108.862 108.800 0.059 0.000 3.969 562 G HA2 0.125 4.084 3.960 -0.002 0.000 0.291 562 G HA3 0.125 4.084 3.960 -0.002 0.000 0.291 562 G C -0.531 174.316 174.900 -0.088 0.000 1.016 562 G CA -0.567 44.549 45.100 0.027 0.000 0.819 562 G HN 0.452 nan 8.290 nan 0.000 0.493 563 R N 0.951 121.392 120.500 -0.098 0.000 2.446 563 R HA 0.190 4.529 4.340 -0.002 0.000 0.314 563 R C 1.527 177.619 176.300 -0.347 0.000 1.003 563 R CA -0.202 55.724 56.100 -0.290 0.000 1.018 563 R CB 0.204 30.303 30.300 -0.334 0.000 0.945 563 R HN 0.182 nan 8.270 nan 0.000 0.419 564 M N 3.532 122.865 119.600 -0.445 0.000 2.213 564 M HA -0.219 4.260 4.480 -0.002 0.000 0.263 564 M C 2.031 178.155 176.300 -0.294 0.000 1.062 564 M CA 1.643 56.740 55.300 -0.338 0.000 1.105 564 M CB -0.243 32.095 32.600 -0.438 0.000 1.385 564 M HN 0.615 nan 8.290 nan 0.000 0.417 565 K N 0.510 120.641 120.400 -0.449 0.000 2.113 565 K HA -0.192 4.126 4.320 -0.002 0.000 0.208 565 K C 1.394 177.631 176.600 -0.604 0.000 1.047 565 K CA 1.659 57.630 56.287 -0.526 0.000 0.928 565 K CB 0.047 32.091 32.500 -0.761 0.000 0.716 565 K HN 0.185 nan 8.250 nan 0.000 0.446 566 F N -0.188 119.476 119.950 -0.477 0.000 2.383 566 F HA 0.091 4.617 4.527 -0.002 0.000 0.287 566 F C 2.476 178.233 175.800 -0.071 0.000 1.069 566 F CA 0.601 58.294 58.000 -0.511 0.000 1.402 566 F CB -0.871 37.911 39.000 -0.363 0.000 1.116 566 F HN -0.086 nan 8.300 nan 0.000 0.549 567 T N 0.393 115.011 114.554 0.107 0.000 2.857 567 T HA -0.088 4.261 4.350 -0.002 0.000 0.266 567 T C 2.149 176.983 174.700 0.224 0.000 1.048 567 T CA 1.157 63.344 62.100 0.145 0.000 1.139 567 T CB -0.085 68.866 68.868 0.140 0.000 0.874 567 T HN 0.119 nan 8.240 nan 0.000 0.455 568 R N 0.685 121.268 120.500 0.137 0.000 2.062 568 R HA -0.020 4.319 4.340 -0.002 0.000 0.229 568 R C -0.550 175.841 176.300 0.151 0.000 1.128 568 R CA 1.287 57.465 56.100 0.131 0.000 0.960 568 R CB -1.281 29.038 30.300 0.031 0.000 0.855 568 R HN 0.331 nan 8.270 nan 0.000 0.432 569 P HA -0.108 nan 4.420 nan 0.000 0.218 569 P C 1.134 178.516 177.300 0.136 0.000 1.149 569 P CA 1.147 64.352 63.100 0.175 0.000 0.817 569 P CB 0.032 31.929 31.700 0.330 0.000 0.785 570 L N -2.665 118.656 121.223 0.163 0.000 2.027 570 L HA -0.124 4.215 4.340 -0.002 0.000 0.206 570 L C 2.300 179.153 176.870 -0.030 0.000 1.074 570 L CA 1.318 56.169 54.840 0.019 0.000 0.745 570 L CB -0.903 41.136 42.059 -0.034 0.000 0.898 570 L HN -0.108 nan 8.230 nan 0.000 0.433 571 F N 0.516 120.472 119.950 0.009 0.000 2.161 571 F HA -0.238 4.288 4.527 -0.002 0.000 0.300 571 F C 2.590 178.370 175.800 -0.033 0.000 1.089 571 F CA 1.518 59.502 58.000 -0.026 0.000 1.282 571 F CB -0.310 38.655 39.000 -0.060 0.000 1.010 571 F HN -0.062 nan 8.300 nan 0.000 0.485 572 K N 0.032 120.529 120.400 0.161 0.000 2.062 572 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 572 K C 1.719 178.356 176.600 0.063 0.000 1.051 572 K CA 1.448 57.784 56.287 0.081 0.000 0.941 572 K CB -0.090 32.437 32.500 0.043 0.000 0.719 572 K HN 0.026 nan 8.250 nan 0.000 0.440 573 D N 0.553 120.977 120.400 0.041 0.000 2.144 573 D HA -0.128 4.511 4.640 -0.002 0.000 0.200 573 D C 1.792 178.140 176.300 0.080 0.000 0.978 573 D CA 0.953 54.966 54.000 0.022 0.000 0.833 573 D CB -0.012 40.764 40.800 -0.040 0.000 0.961 573 D HN 0.175 nan 8.370 nan 0.000 0.470 574 L N 0.460 121.727 121.223 0.073 0.000 2.141 574 L HA -0.083 4.255 4.340 -0.002 0.000 0.209 574 L C 2.408 179.347 176.870 0.115 0.000 1.094 574 L CA 0.927 55.825 54.840 0.096 0.000 0.763 574 L CB -0.273 41.796 42.059 0.016 0.000 0.908 574 L HN -0.029 nan 8.230 nan 0.000 0.437 575 A N -0.175 122.709 122.820 0.107 0.000 1.968 575 A HA -0.047 4.272 4.320 -0.002 0.000 0.217 575 A C 2.454 180.188 177.584 0.250 0.000 1.169 575 A CA 1.417 53.528 52.037 0.123 0.000 0.638 575 A CB -0.496 18.550 19.000 0.078 0.000 0.812 575 A HN 0.368 nan 8.150 nan 0.000 0.446 576 A N -1.445 121.482 122.820 0.178 0.000 2.067 576 A HA 0.226 4.545 4.320 -0.002 0.000 0.217 576 A C 0.729 178.443 177.584 0.218 0.000 1.156 576 A CA 0.271 52.402 52.037 0.156 0.000 0.683 576 A CB -0.307 18.745 19.000 0.087 0.000 0.808 576 A HN 0.477 nan 8.150 nan 0.000 0.455 577 F N 2.541 122.517 119.950 0.044 0.000 2.413 577 F HA 0.292 4.818 4.527 -0.002 0.000 0.359 577 F C 0.947 176.780 175.800 0.055 0.000 1.122 577 F CA -1.938 56.079 58.000 0.027 0.000 1.160 577 F CB 0.533 39.535 39.000 0.004 0.000 1.146 577 F HN 0.333 nan 8.300 nan 0.000 0.514 578 D N 4.210 124.723 120.400 0.189 0.000 2.123 578 D HA -0.241 4.398 4.640 -0.002 0.000 0.196 578 D C 1.329 177.497 176.300 -0.221 0.000 0.992 578 D CA 1.406 55.398 54.000 -0.014 0.000 0.833 578 D CB -0.161 40.653 40.800 0.024 0.000 0.954 578 D HN 0.359 nan 8.370 nan 0.000 0.455 579 K N 0.331 120.371 120.400 -0.599 0.000 2.211 579 K HA -0.041 4.278 4.320 -0.002 0.000 0.204 579 K C 2.134 178.430 176.600 -0.506 0.000 1.047 579 K CA 1.388 57.300 56.287 -0.625 0.000 0.935 579 K CB -0.406 31.572 32.500 -0.870 0.000 0.728 579 K HN 0.487 nan 8.250 nan 0.000 0.452 580 S N -0.737 114.628 115.700 -0.559 0.000 2.539 580 S HA 0.025 4.494 4.470 -0.002 0.000 0.221 580 S C 1.662 176.219 174.600 -0.073 0.000 0.987 580 S CA -0.369 57.682 58.200 -0.247 0.000 0.929 580 S CB -0.199 62.890 63.200 -0.184 0.000 0.832 580 S HN 0.289 nan 8.310 nan 0.000 0.492 581 H N 2.636 121.641 119.070 -0.109 0.000 2.289 581 H HA -0.148 4.407 4.556 -0.002 0.000 0.296 581 H C 0.967 176.297 175.328 0.003 0.000 1.091 581 H CA 2.398 58.432 56.048 -0.022 0.000 1.274 581 H CB -0.398 29.354 29.762 -0.016 0.000 1.364 581 H HN 0.328 nan 8.280 nan 0.000 0.490 582 D N 0.288 120.741 120.400 0.089 0.000 2.117 582 D HA -0.154 4.485 4.640 -0.002 0.000 0.197 582 D C 2.357 178.648 176.300 -0.015 0.000 0.987 582 D CA 1.026 55.058 54.000 0.052 0.000 0.829 582 D CB -0.462 40.390 40.800 0.087 0.000 0.961 582 D HN 0.530 nan 8.370 nan 0.000 0.460 583 Q N 0.038 119.830 119.800 -0.013 0.000 2.224 583 Q HA -0.069 4.270 4.340 -0.002 0.000 0.203 583 Q C 1.907 177.927 176.000 0.034 0.000 0.970 583 Q CA 1.177 56.983 55.803 0.004 0.000 0.865 583 Q CB 0.048 28.778 28.738 -0.014 0.000 0.922 583 Q HN 0.204 nan 8.270 nan 0.000 0.445 584 A N -0.210 122.616 122.820 0.009 0.000 1.873 584 A HA -0.122 4.197 4.320 -0.002 0.000 0.215 584 A C 2.152 179.830 177.584 0.156 0.000 1.186 584 A CA 1.456 53.555 52.037 0.104 0.000 0.616 584 A CB -0.713 18.321 19.000 0.056 0.000 0.823 584 A HN 0.286 nan 8.150 nan 0.000 0.442 585 V N 0.058 119.961 119.914 -0.018 0.000 2.427 585 V HA -0.215 3.904 4.120 -0.002 0.000 0.248 585 V C 2.646 178.800 176.094 0.100 0.000 1.051 585 V CA 2.208 64.514 62.300 0.011 0.000 1.048 585 V CB -0.788 30.973 31.823 -0.104 0.000 0.666 585 V HN 0.651 nan 8.190 nan 0.000 0.456 586 R N -0.305 120.238 120.500 0.072 0.000 2.115 586 R HA -0.122 4.217 4.340 -0.002 0.000 0.226 586 R C 2.292 178.658 176.300 0.110 0.000 1.100 586 R CA 1.745 57.885 56.100 0.067 0.000 0.980 586 R CB -0.285 30.041 30.300 0.044 0.000 0.875 586 R HN 0.505 nan 8.270 nan 0.000 0.445 587 T N 0.345 115.011 114.554 0.187 0.000 2.777 587 T HA -0.186 4.163 4.350 -0.002 0.000 0.266 587 T C 1.292 176.222 174.700 0.384 0.000 1.040 587 T CA 1.488 63.768 62.100 0.300 0.000 1.141 587 T CB -0.446 68.608 68.868 0.310 0.000 0.868 587 T HN 0.374 nan 8.240 nan 0.000 0.444 588 Y N 2.074 122.487 120.300 0.189 0.000 2.089 588 Y HA -0.186 4.363 4.550 -0.002 0.000 0.282 588 Y C 2.493 178.399 175.900 0.010 0.000 1.139 588 Y CA 1.441 59.516 58.100 -0.042 0.000 1.123 588 Y CB -0.738 37.500 38.460 -0.369 0.000 0.980 588 Y HN 0.195 nan 8.280 nan 0.000 0.493 589 Q N 0.008 119.613 119.800 -0.325 0.000 2.197 589 Q HA -0.233 4.106 4.340 -0.002 0.000 0.207 589 Q C 2.014 177.862 176.000 -0.253 0.000 0.984 589 Q CA 2.051 57.618 55.803 -0.394 0.000 0.869 589 Q CB -0.194 28.463 28.738 -0.134 0.000 0.906 589 Q HN 0.674 nan 8.270 nan 0.000 0.426 590 E N -0.983 119.146 120.200 -0.118 0.000 2.358 590 E HA -0.126 4.223 4.350 -0.002 0.000 0.195 590 E C 1.096 177.574 176.600 -0.203 0.000 1.010 590 E CA 0.644 56.968 56.400 -0.127 0.000 0.856 590 E CB 0.158 29.808 29.700 -0.083 0.000 0.795 590 E HN 0.462 nan 8.360 nan 0.000 0.504 591 H N -0.104 118.901 119.070 -0.108 0.000 2.750 591 H HA 0.068 4.623 4.556 -0.002 0.000 0.263 591 H C 1.637 176.901 175.328 -0.107 0.000 0.964 591 H CA 0.456 56.474 56.048 -0.050 0.000 1.205 591 H CB 0.448 30.248 29.762 0.064 0.000 1.454 591 H HN 0.022 nan 8.280 nan 0.000 0.503 592 K N 0.331 120.617 120.400 -0.190 0.000 2.281 592 K HA -0.011 4.308 4.320 -0.002 0.000 0.203 592 K C 1.935 178.485 176.600 -0.083 0.000 1.046 592 K CA 1.235 57.391 56.287 -0.219 0.000 0.938 592 K CB 0.022 32.185 32.500 -0.562 0.000 0.737 592 K HN 0.168 nan 8.250 nan 0.000 0.458 593 A N 1.825 124.597 122.820 -0.080 0.000 1.929 593 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 593 A C 2.021 179.605 177.584 0.000 0.000 1.176 593 A CA 1.374 53.384 52.037 -0.044 0.000 0.628 593 A CB -0.304 18.661 19.000 -0.059 0.000 0.816 593 A HN 0.496 nan 8.150 nan 0.000 0.444 594 S N -1.483 114.233 115.700 0.026 0.000 2.575 594 S HA 0.488 4.956 4.470 -0.002 0.000 0.237 594 S C 0.413 175.079 174.600 0.110 0.000 0.975 594 S CA -0.440 57.800 58.200 0.068 0.000 0.960 594 S CB -0.363 62.879 63.200 0.069 0.000 0.822 594 S HN 0.399 nan 8.310 nan 0.000 0.472 595 M N 1.816 121.479 119.600 0.106 0.000 2.291 595 M HA 0.315 4.794 4.480 -0.002 0.000 0.324 595 M C 0.445 176.819 176.300 0.124 0.000 1.148 595 M CA -0.558 54.827 55.300 0.141 0.000 1.104 595 M CB 0.503 33.191 32.600 0.146 0.000 1.483 595 M HN 0.392 nan 8.290 nan 0.000 0.467 596 H N 3.117 122.227 119.070 0.066 0.000 2.972 596 H HA 0.012 4.567 4.556 -0.002 0.000 0.343 596 H C -1.764 173.562 175.328 -0.004 0.000 1.054 596 H CA -0.404 55.661 56.048 0.027 0.000 1.412 596 H CB 0.744 30.541 29.762 0.059 0.000 1.385 596 H HN 0.280 nan 8.280 nan 0.000 0.600 597 P HA -0.181 nan 4.420 nan 0.000 0.216 597 P C 1.371 178.706 177.300 0.057 0.000 1.153 597 P CA 1.022 64.061 63.100 -0.102 0.000 0.848 597 P CB 0.220 31.787 31.700 -0.223 0.000 0.787 598 V N 0.298 120.352 119.914 0.234 0.000 2.379 598 V HA -0.169 3.949 4.120 -0.002 0.000 0.245 598 V C 2.638 178.774 176.094 0.070 0.000 1.044 598 V CA 2.491 64.865 62.300 0.123 0.000 1.036 598 V CB -1.894 29.973 31.823 0.074 0.000 0.664 598 V HN 0.164 nan 8.190 nan 0.000 0.453 599 T N 0.695 115.303 114.554 0.090 0.000 2.684 599 T HA -0.203 4.146 4.350 -0.002 0.000 0.267 599 T C 2.105 176.834 174.700 0.048 0.000 1.036 599 T CA 1.717 63.818 62.100 0.002 0.000 1.148 599 T CB -0.516 68.350 68.868 -0.004 0.000 0.863 599 T HN 0.560 nan 8.240 nan 0.000 0.436 600 A N 2.148 125.035 122.820 0.112 0.000 1.892 600 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 600 A C 2.315 179.983 177.584 0.140 0.000 1.188 600 A CA 1.952 54.089 52.037 0.167 0.000 0.631 600 A CB -0.737 18.337 19.000 0.123 0.000 0.822 600 A HN 0.423 nan 8.150 nan 0.000 0.447 601 M N -0.345 119.300 119.600 0.076 0.000 2.132 601 M HA -0.058 4.421 4.480 -0.002 0.000 0.263 601 M C 1.987 178.284 176.300 -0.006 0.000 1.065 601 M CA 1.694 57.024 55.300 0.049 0.000 1.122 601 M CB -0.794 31.834 32.600 0.045 0.000 1.365 601 M HN 0.434 nan 8.290 nan 0.000 0.411 602 L N -0.459 120.748 121.223 -0.026 0.000 2.056 602 L HA -0.179 4.160 4.340 -0.002 0.000 0.207 602 L C 2.432 179.223 176.870 -0.130 0.000 1.078 602 L CA 0.781 55.588 54.840 -0.055 0.000 0.749 602 L CB -0.767 41.263 42.059 -0.048 0.000 0.901 602 L HN 0.093 nan 8.230 nan 0.000 0.433 603 V N 0.200 119.988 119.914 -0.210 0.000 2.490 603 V HA -0.204 3.915 4.120 -0.002 0.000 0.250 603 V C 2.598 178.289 176.094 -0.672 0.000 1.061 603 V CA 1.898 63.935 62.300 -0.438 0.000 1.064 603 V CB -1.242 30.215 31.823 -0.610 0.000 0.670 603 V HN 0.578 nan 8.190 nan 0.000 0.461 604 G N -0.557 107.895 108.800 -0.580 0.000 2.421 604 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.216 604 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.216 604 G C 1.689 176.460 174.900 -0.215 0.000 1.171 604 G CA 0.818 45.656 45.100 -0.436 0.000 0.775 604 G HN 0.441 nan 8.290 nan 0.000 0.543 605 K N 0.047 120.371 120.400 -0.127 0.000 2.097 605 K HA -0.080 4.239 4.320 -0.002 0.000 0.206 605 K C 2.163 178.716 176.600 -0.077 0.000 1.049 605 K CA 1.246 57.495 56.287 -0.063 0.000 0.933 605 K CB -0.054 32.434 32.500 -0.020 0.000 0.717 605 K HN 0.138 nan 8.250 nan 0.000 0.442 606 D N 0.567 120.895 120.400 -0.121 0.000 2.104 606 D HA -0.148 4.491 4.640 -0.002 0.000 0.194 606 D C 1.526 177.764 176.300 -0.103 0.000 0.994 606 D CA 1.107 55.047 54.000 -0.100 0.000 0.830 606 D CB 0.027 40.758 40.800 -0.114 0.000 0.959 606 D HN 0.044 nan 8.370 nan 0.000 0.452 607 L N 0.178 121.288 121.223 -0.188 0.000 2.558 607 L HA 0.104 4.443 4.340 -0.002 0.000 0.225 607 L C 0.614 177.443 176.870 -0.069 0.000 1.128 607 L CA 0.446 55.196 54.840 -0.150 0.000 0.868 607 L CB -0.468 41.419 42.059 -0.286 0.000 1.006 607 L HN 0.013 nan 8.230 nan 0.000 0.454 608 K N -0.991 119.370 120.400 -0.065 0.000 3.125 608 K HA -0.148 4.171 4.320 -0.002 0.000 0.268 608 K C -0.248 176.355 176.600 0.006 0.000 1.078 608 K CA 0.028 56.307 56.287 -0.014 0.000 0.775 608 K CB -2.079 30.429 32.500 0.014 0.000 1.253 608 K HN 0.067 nan 8.250 nan 0.000 0.486 609 V N 1.698 121.609 119.914 -0.005 0.000 2.644 609 V HA 0.229 4.348 4.120 -0.002 0.000 0.295 609 V C 0.724 176.860 176.094 0.071 0.000 1.053 609 V CA -0.121 62.215 62.300 0.059 0.000 0.987 609 V CB 1.439 33.354 31.823 0.152 0.000 1.006 609 V HN 0.526 nan 8.190 nan 0.000 0.472 610 D N 0.000 120.440 120.400 0.067 0.000 6.856 610 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 610 D CA 0.000 54.032 54.000 0.053 0.000 0.868 610 D CB 0.000 40.837 40.800 0.062 0.000 0.688 610 D HN 0.000 nan 8.370 nan 0.000 0.683