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 3da1_1_A DATA FIRST_RESID 2 DATA SEQUENCE FSAKKRDKCI GEXSEKQLDL LVIGGGITGA GIALDAQVRG IQTGLVEXND DATA SEQUENCE FASGTSSRST KLVHGXXXXX XXXXXXXXXX VGKERAIVYE NAPHVTTPEW DATA SEQUENCE XLLPIFKXXX XXXXXXXXXX XXXXXXXXXX XXXXRYXLNE KQTLEKEPLL DATA SEQUENCE RKENLKGGGI YVEYRTDDAR LTLEIXKEAV ARGAVALNYX KVESFIYDQG DATA SEQUENCE KVVGVVAKDR LTDTTHTIYA KKVVNAAGPW VDTLREKDRS KHGKYLKLSK DATA SEQUENCE GVHLVVDQSR FPLRQAVYFD TESDGRXIFA IPREGKTYIG TTDTFYDKDI DATA SEQUENCE ASPRXTVEDR DYILAAANYX FPSLRLTADD VESSWAGLRP LIHEXXXXXX DATA SEQUENCE XXXXXDEIFF SDSGLISIAG GKLTGYRKXA ERTVDAVAQG LNVNEPCTTA DATA SEQUENCE AIRLSGGLAE GAQGFPRFLD EASRKGAKLG FDADEVRRLA KLYGSNVDHV DATA SEQUENCE LNYAYEGKEE AEHYGLPALL LGQLQYGVEQ EXVATPLDFF VRRTGALFFN DATA SEQUENCE ISLVHQWKEA VLRWXAEEFS WTEEEKTRFQ NELETELKXA VDPLFQVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.804 175.800 0.007 0.000 0.967 2 F CA 0.000 58.001 58.000 0.002 0.000 1.383 2 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 3 S N 0.488 116.154 115.700 -0.056 0.000 2.621 3 S HA 0.838 5.308 4.470 -0.000 0.000 0.302 3 S C 0.767 175.310 174.600 -0.094 0.000 1.093 3 S CA -0.029 58.116 58.200 -0.091 0.000 1.017 3 S CB 1.972 65.167 63.200 -0.008 0.000 1.077 3 S HN 0.694 nan 8.310 nan 0.000 0.517 4 A N 1.087 123.882 122.820 -0.042 0.000 2.278 4 A HA 0.293 4.613 4.320 -0.000 0.000 0.212 4 A C 1.294 178.897 177.584 0.031 0.000 1.213 4 A CA -0.041 51.967 52.037 -0.049 0.000 0.840 4 A CB -0.450 18.506 19.000 -0.074 0.000 0.866 4 A HN 0.853 nan 8.150 nan 0.000 0.489 5 K N -0.564 119.902 120.400 0.110 0.000 2.358 5 K HA 0.167 4.487 4.320 -0.000 0.000 0.200 5 K C 0.511 177.143 176.600 0.053 0.000 1.030 5 K CA 0.238 56.606 56.287 0.135 0.000 1.097 5 K CB 0.455 33.030 32.500 0.126 0.000 0.862 5 K HN 0.216 nan 8.250 nan 0.000 0.534 6 K N 0.507 120.923 120.400 0.027 0.000 2.506 6 K HA 0.216 4.536 4.320 -0.000 0.000 0.204 6 K C 0.972 177.578 176.600 0.010 0.000 1.045 6 K CA -0.173 56.127 56.287 0.021 0.000 1.074 6 K CB 0.630 33.147 32.500 0.029 0.000 0.842 6 K HN -0.007 nan 8.250 nan 0.000 0.514 7 R N 1.157 121.652 120.500 -0.008 0.000 2.113 7 R HA -0.208 4.132 4.340 -0.000 0.000 0.244 7 R C 0.971 177.259 176.300 -0.021 0.000 1.142 7 R CA 2.321 58.408 56.100 -0.022 0.000 0.953 7 R CB -0.252 30.022 30.300 -0.044 0.000 0.860 7 R HN 0.229 nan 8.270 nan 0.000 0.438 8 D N -0.168 120.229 120.400 -0.006 0.000 2.149 8 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 8 D C 1.627 177.931 176.300 0.007 0.000 0.990 8 D CA 1.164 55.167 54.000 0.004 0.000 0.839 8 D CB 0.008 40.823 40.800 0.024 0.000 0.948 8 D HN 0.145 nan 8.370 nan 0.000 0.460 9 K N -0.401 120.007 120.400 0.013 0.000 2.366 9 K HA 0.030 4.350 4.320 -0.000 0.000 0.198 9 K C 0.991 177.603 176.600 0.020 0.000 1.044 9 K CA 0.413 56.712 56.287 0.019 0.000 0.973 9 K CB 0.118 32.633 32.500 0.024 0.000 0.767 9 K HN 0.201 nan 8.250 nan 0.000 0.475 10 C N -0.135 119.174 119.300 0.015 0.000 2.674 10 C HA 0.254 4.714 4.460 -0.000 0.000 0.276 10 C C 2.070 177.059 174.990 -0.003 0.000 1.300 10 C CA -0.300 58.732 59.018 0.024 0.000 1.732 10 C CB -0.301 27.467 27.740 0.046 0.000 2.076 10 C HN 0.437 nan 8.230 nan 0.000 0.548 11 I N 0.970 121.514 120.570 -0.044 0.000 2.339 11 I HA 0.004 4.174 4.170 -0.000 0.000 0.245 11 I C 2.527 178.615 176.117 -0.047 0.000 1.096 11 I CA 1.739 62.973 61.300 -0.110 0.000 1.408 11 I CB -0.652 37.189 38.000 -0.264 0.000 1.092 11 I HN 0.377 nan 8.210 nan 0.000 0.423 12 G N 0.508 109.302 108.800 -0.009 0.000 2.956 12 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.207 12 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.207 12 G C 0.501 175.416 174.900 0.025 0.000 1.162 12 G CA -0.082 45.033 45.100 0.025 0.000 0.796 12 G HN 0.344 nan 8.290 nan 0.000 0.527 16 E N 1.561 121.790 120.200 0.048 0.000 3.100 16 E HA 0.305 4.655 4.350 -0.000 0.000 0.191 16 E C -0.239 176.374 176.600 0.023 0.000 1.097 16 E CA -0.123 56.294 56.400 0.028 0.000 1.339 16 E CB 0.299 30.013 29.700 0.025 0.000 1.330 16 E HN 0.470 nan 8.360 nan 0.000 0.511 17 K N 2.051 122.467 120.400 0.028 0.000 2.349 17 K HA 0.131 4.451 4.320 -0.000 0.000 0.289 17 K C -0.119 176.503 176.600 0.037 0.000 1.064 17 K CA -0.385 55.917 56.287 0.026 0.000 0.947 17 K CB 1.119 33.633 32.500 0.025 0.000 1.007 17 K HN -0.031 nan 8.250 nan 0.000 0.478 18 Q N 3.319 123.139 119.800 0.033 0.000 2.263 18 Q HA -0.015 4.325 4.340 -0.000 0.000 0.289 18 Q C -0.735 175.296 176.000 0.053 0.000 1.061 18 Q CA 0.025 55.858 55.803 0.050 0.000 0.927 18 Q CB 0.511 29.270 28.738 0.036 0.000 1.154 18 Q HN 0.524 nan 8.270 nan 0.000 0.378 19 L N 4.437 125.701 121.223 0.069 0.000 2.326 19 L HA 0.082 4.422 4.340 -0.000 0.000 0.278 19 L C 1.133 178.035 176.870 0.053 0.000 1.092 19 L CA 0.377 55.251 54.840 0.057 0.000 0.810 19 L CB 0.963 43.057 42.059 0.060 0.000 1.153 19 L HN 0.602 nan 8.230 nan 0.000 0.439 20 D N 1.218 121.642 120.400 0.041 0.000 2.137 20 D HA 0.043 4.683 4.640 -0.000 0.000 0.202 20 D C 0.031 176.355 176.300 0.040 0.000 0.970 20 D CA 1.121 55.144 54.000 0.038 0.000 0.837 20 D CB 0.345 41.163 40.800 0.030 0.000 0.981 20 D HN 0.220 nan 8.370 nan 0.000 0.475 21 L N 0.297 121.542 121.223 0.037 0.000 2.431 21 L HA 0.500 4.840 4.340 -0.000 0.000 0.266 21 L C -1.947 174.945 176.870 0.037 0.000 0.978 21 L CA -1.028 53.834 54.840 0.036 0.000 0.822 21 L CB 2.055 44.133 42.059 0.031 0.000 1.310 21 L HN -0.188 nan 8.230 nan 0.000 0.409 22 L N 5.720 126.967 121.223 0.040 0.000 2.376 22 L HA 0.773 5.113 4.340 -0.000 0.000 0.275 22 L C -1.570 175.327 176.870 0.044 0.000 0.987 22 L CA -0.449 54.415 54.840 0.041 0.000 0.828 22 L CB 1.839 43.923 42.059 0.041 0.000 1.249 22 L HN 0.542 nan 8.230 nan 0.000 0.409 23 V N 6.572 126.510 119.914 0.040 0.000 2.459 23 V HA 0.591 4.711 4.120 -0.000 0.000 0.295 23 V C -0.566 175.550 176.094 0.037 0.000 1.029 23 V CA -0.635 61.690 62.300 0.041 0.000 0.874 23 V CB 1.730 33.573 31.823 0.033 0.000 0.985 23 V HN 0.618 nan 8.190 nan 0.000 0.438 24 I N 6.528 127.122 120.570 0.039 0.000 2.297 24 I HA 0.762 4.932 4.170 -0.000 0.000 0.291 24 I C 0.670 176.789 176.117 0.003 0.000 1.033 24 I CA 0.113 61.420 61.300 0.011 0.000 1.253 24 I CB -0.076 37.937 38.000 0.021 0.000 1.396 24 I HN 0.983 nan 8.210 nan 0.000 0.476 25 G N 3.725 112.516 108.800 -0.016 0.000 3.088 25 G HA2 0.138 4.098 3.960 -0.000 0.000 0.620 25 G HA3 0.138 4.098 3.960 -0.000 0.000 0.620 25 G C 0.065 174.987 174.900 0.037 0.000 1.375 25 G CA -0.532 44.560 45.100 -0.014 0.000 1.016 25 G HN 0.914 nan 8.290 nan 0.000 0.590 26 G N 0.452 109.282 108.800 0.050 0.000 3.448 26 G HA2 0.601 4.561 3.960 -0.000 0.000 0.261 26 G HA3 0.601 4.561 3.960 -0.000 0.000 0.261 26 G C 1.003 175.974 174.900 0.118 0.000 1.173 26 G CA 0.990 46.203 45.100 0.188 0.000 0.835 26 G HN 1.225 nan 8.290 nan 0.000 0.534 27 G N 0.084 108.917 108.800 0.056 0.000 2.553 27 G HA2 0.289 4.249 3.960 -0.000 0.000 0.278 27 G HA3 0.289 4.249 3.960 -0.000 0.000 0.278 27 G C 1.022 175.914 174.900 -0.014 0.000 1.349 27 G CA -0.409 44.712 45.100 0.035 0.000 1.037 27 G HN 0.122 nan 8.290 nan 0.000 0.508 28 I N -0.922 119.618 120.570 -0.050 0.000 2.394 28 I HA -0.103 4.067 4.170 -0.000 0.000 0.251 28 I C 2.781 178.841 176.117 -0.094 0.000 1.136 28 I CA 1.912 63.121 61.300 -0.151 0.000 1.425 28 I CB -0.019 37.866 38.000 -0.192 0.000 1.079 28 I HN 0.471 nan 8.210 nan 0.000 0.425 29 T N 0.088 114.638 114.554 -0.005 0.000 2.737 29 T HA -0.056 4.294 4.350 -0.000 0.000 0.265 29 T C 1.773 176.491 174.700 0.029 0.000 1.038 29 T CA 1.321 63.445 62.100 0.040 0.000 1.144 29 T CB -0.935 67.959 68.868 0.044 0.000 0.866 29 T HN 0.566 nan 8.240 nan 0.000 0.434 30 G N 1.198 110.011 108.800 0.022 0.000 2.421 30 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.216 30 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.216 30 G C 1.849 176.751 174.900 0.004 0.000 1.171 30 G CA 0.969 46.082 45.100 0.022 0.000 0.775 30 G HN 0.570 nan 8.290 nan 0.000 0.543 31 A N 0.861 123.667 122.820 -0.025 0.000 1.902 31 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 31 A C 2.713 180.271 177.584 -0.043 0.000 1.181 31 A CA 2.132 54.126 52.037 -0.072 0.000 0.623 31 A CB -1.096 17.826 19.000 -0.130 0.000 0.818 31 A HN 0.558 nan 8.150 nan 0.000 0.443 32 G N 0.218 109.014 108.800 -0.006 0.000 2.446 32 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 32 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 32 G C 1.381 176.326 174.900 0.075 0.000 1.168 32 G CA 1.229 46.392 45.100 0.104 0.000 0.771 32 G HN 0.379 nan 8.290 nan 0.000 0.551 33 I N 1.924 122.521 120.570 0.045 0.000 2.202 33 I HA -0.073 4.097 4.170 -0.000 0.000 0.242 33 I C 3.306 179.432 176.117 0.015 0.000 1.091 33 I CA 1.037 62.355 61.300 0.029 0.000 1.368 33 I CB -1.575 36.439 38.000 0.023 0.000 1.058 33 I HN 0.256 nan 8.210 nan 0.000 0.410 34 A N 1.246 124.068 122.820 0.002 0.000 1.884 34 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 34 A C 2.363 179.933 177.584 -0.024 0.000 1.197 34 A CA 2.102 54.130 52.037 -0.015 0.000 0.637 34 A CB -1.118 17.860 19.000 -0.037 0.000 0.827 34 A HN 0.388 nan 8.150 nan 0.000 0.450 35 L N 0.225 121.433 121.223 -0.026 0.000 1.976 35 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 35 L C 2.077 178.943 176.870 -0.007 0.000 1.071 35 L CA 2.937 57.762 54.840 -0.024 0.000 0.746 35 L CB -0.932 41.118 42.059 -0.014 0.000 0.890 35 L HN 0.512 nan 8.230 nan 0.000 0.432 36 D N -0.602 119.804 120.400 0.009 0.000 2.106 36 D HA -0.222 4.418 4.640 -0.000 0.000 0.191 36 D C 2.077 178.378 176.300 0.002 0.000 0.997 36 D CA 1.748 55.752 54.000 0.007 0.000 0.834 36 D CB -0.167 40.639 40.800 0.011 0.000 0.956 36 D HN 0.460 nan 8.370 nan 0.000 0.448 37 A N -0.184 122.639 122.820 0.005 0.000 1.883 37 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 37 A C 2.229 179.814 177.584 0.001 0.000 1.186 37 A CA 2.172 54.213 52.037 0.006 0.000 0.624 37 A CB -1.014 17.992 19.000 0.011 0.000 0.822 37 A HN 0.334 nan 8.150 nan 0.000 0.444 38 Q N 0.064 119.860 119.800 -0.006 0.000 2.135 38 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 38 Q C 1.741 177.734 176.000 -0.011 0.000 0.981 38 Q CA 2.055 57.851 55.803 -0.011 0.000 0.856 38 Q CB -0.674 28.049 28.738 -0.025 0.000 0.902 38 Q HN 0.739 nan 8.270 nan 0.000 0.425 39 V N -1.966 117.941 119.914 -0.011 0.000 3.602 39 V HA 0.202 4.322 4.120 -0.000 0.000 0.289 39 V C 0.855 176.946 176.094 -0.006 0.000 1.265 39 V CA 0.693 62.987 62.300 -0.010 0.000 1.202 39 V CB -0.429 31.387 31.823 -0.011 0.000 1.012 39 V HN 0.231 nan 8.190 nan 0.000 0.431 40 R N 0.141 120.639 120.500 -0.003 0.000 2.549 40 R HA 0.420 4.760 4.340 -0.000 0.000 0.344 40 R C 1.491 177.793 176.300 0.002 0.000 0.979 40 R CA 0.440 56.540 56.100 -0.000 0.000 1.140 40 R CB 1.038 31.339 30.300 0.002 0.000 1.377 40 R HN 0.657 nan 8.270 nan 0.000 0.541 41 G N 1.722 110.523 108.800 0.001 0.000 2.175 41 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 41 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 41 G C 0.177 175.081 174.900 0.007 0.000 0.982 41 G CA -0.297 44.805 45.100 0.003 0.000 0.641 41 G HN 0.226 nan 8.290 nan 0.000 0.527 42 I N 1.558 122.133 120.570 0.008 0.000 2.278 42 I HA 0.234 4.404 4.170 -0.000 0.000 0.296 42 I C 0.808 176.932 176.117 0.012 0.000 1.121 42 I CA -0.666 60.642 61.300 0.013 0.000 1.267 42 I CB 0.984 38.994 38.000 0.016 0.000 1.447 42 I HN -0.006 nan 8.210 nan 0.000 0.509 43 Q N 4.755 124.563 119.800 0.014 0.000 2.317 43 Q HA 0.061 4.401 4.340 -0.000 0.000 0.286 43 Q C -0.408 175.602 176.000 0.018 0.000 1.198 43 Q CA 0.729 56.540 55.803 0.014 0.000 0.973 43 Q CB 0.115 28.864 28.738 0.017 0.000 1.207 43 Q HN 0.566 nan 8.270 nan 0.000 0.416 44 T N 1.912 116.473 114.554 0.012 0.000 2.895 44 T HA 0.803 5.153 4.350 -0.000 0.000 0.283 44 T C -0.050 174.661 174.700 0.018 0.000 1.014 44 T CA -0.347 61.763 62.100 0.016 0.000 1.037 44 T CB 1.630 70.504 68.868 0.009 0.000 1.006 44 T HN 0.614 nan 8.240 nan 0.000 0.468 45 G N 1.043 109.860 108.800 0.028 0.000 2.482 45 G HA2 0.718 4.678 3.960 -0.000 0.000 0.317 45 G HA3 0.718 4.678 3.960 -0.000 0.000 0.317 45 G C -1.714 173.210 174.900 0.041 0.000 1.241 45 G CA -0.606 44.516 45.100 0.036 0.000 0.967 45 G HN 0.756 nan 8.290 nan 0.000 0.482 46 L N 1.716 122.974 121.223 0.059 0.000 2.431 46 L HA 0.751 5.091 4.340 -0.000 0.000 0.266 46 L C -0.749 176.177 176.870 0.094 0.000 0.978 46 L CA -1.028 53.857 54.840 0.074 0.000 0.822 46 L CB 2.345 44.455 42.059 0.085 0.000 1.310 46 L HN 0.515 nan 8.230 nan 0.000 0.409 47 V N 1.000 120.944 119.914 0.049 0.000 2.407 47 V HA 0.749 4.869 4.120 -0.000 0.000 0.291 47 V C -0.634 175.431 176.094 -0.049 0.000 1.018 47 V CA -0.435 61.864 62.300 -0.001 0.000 0.842 47 V CB 1.267 33.068 31.823 -0.037 0.000 0.996 47 V HN 0.833 nan 8.190 nan 0.000 0.426 51 D N -0.064 119.852 120.400 -0.806 0.000 2.272 51 D HA 0.506 5.146 4.640 -0.000 0.000 0.247 51 D C -0.718 175.327 176.300 -0.425 0.000 0.990 51 D CA -0.383 53.206 54.000 -0.685 0.000 0.931 51 D CB 0.706 41.344 40.800 -0.270 0.000 1.195 51 D HN 0.009 nan 8.370 nan 0.000 0.477 52 F N 1.755 121.603 119.950 -0.170 0.000 2.572 52 F HA 0.298 4.825 4.527 -0.000 0.000 0.370 52 F C 1.724 177.478 175.800 -0.075 0.000 1.103 52 F CA 0.511 58.454 58.000 -0.095 0.000 1.286 52 F CB 0.116 39.103 39.000 -0.023 0.000 1.105 52 F HN 0.572 nan 8.300 nan 0.000 0.583 53 A N 0.962 123.856 122.820 0.124 0.000 3.413 53 A HA -0.323 3.997 4.320 -0.000 0.000 0.268 53 A C 1.936 179.541 177.584 0.035 0.000 1.128 53 A CA 1.298 53.368 52.037 0.055 0.000 1.062 53 A CB -2.373 16.648 19.000 0.036 0.000 1.121 53 A HN 1.016 nan 8.150 nan 0.000 0.895 54 S N -0.616 115.087 115.700 0.005 0.000 2.442 54 S HA 0.274 4.744 4.470 -0.000 0.000 0.236 54 S C 1.540 176.196 174.600 0.093 0.000 1.007 54 S CA 1.528 59.738 58.200 0.016 0.000 0.965 54 S CB -0.789 62.376 63.200 -0.058 0.000 0.773 54 S HN 1.927 nan 8.310 nan 0.000 0.504 55 G N 1.037 109.909 108.800 0.121 0.000 2.546 55 G HA2 0.301 4.261 3.960 -0.000 0.000 0.239 55 G HA3 0.301 4.261 3.960 -0.000 0.000 0.239 55 G C 0.846 175.856 174.900 0.183 0.000 1.476 55 G CA 0.287 45.549 45.100 0.270 0.000 1.064 55 G HN 0.259 nan 8.290 nan 0.000 0.561 56 T N 0.614 115.274 114.554 0.177 0.000 2.897 56 T HA -0.105 4.244 4.350 -0.000 0.000 0.271 56 T C 2.415 177.158 174.700 0.072 0.000 1.084 56 T CA 1.540 63.700 62.100 0.100 0.000 1.123 56 T CB -0.203 68.706 68.868 0.068 0.000 0.865 56 T HN 0.242 nan 8.240 nan 0.000 0.496 57 S N 1.254 116.991 115.700 0.062 0.000 2.603 57 S HA 0.004 4.474 4.470 -0.000 0.000 0.229 57 S C 1.785 176.380 174.600 -0.009 0.000 0.972 57 S CA 0.658 58.867 58.200 0.015 0.000 0.935 57 S CB -0.191 63.010 63.200 0.001 0.000 0.769 57 S HN 0.714 nan 8.310 nan 0.000 0.536 58 S N -0.049 115.654 115.700 0.006 0.000 2.780 58 S HA 0.351 4.821 4.470 -0.000 0.000 0.248 58 S C 0.459 174.998 174.600 -0.102 0.000 1.036 58 S CA -0.737 57.443 58.200 -0.033 0.000 1.061 58 S CB 0.313 63.516 63.200 0.005 0.000 1.037 58 S HN 0.239 nan 8.310 nan 0.000 0.584 59 R N 1.926 122.416 120.500 -0.017 0.000 2.668 59 R HA 0.379 4.719 4.340 -0.000 0.000 0.435 59 R C 0.021 176.516 176.300 0.325 0.000 1.059 59 R CA 0.135 56.304 56.100 0.115 0.000 1.073 59 R CB 0.924 31.386 30.300 0.270 0.000 1.401 59 R HN 0.467 nan 8.270 nan 0.000 0.590 60 S N -1.447 114.342 115.700 0.148 0.000 2.745 60 S HA 0.190 4.660 4.470 -0.000 0.000 0.292 60 S C 1.334 175.971 174.600 0.060 0.000 1.127 60 S CA -0.153 58.134 58.200 0.145 0.000 1.007 60 S CB 1.312 64.540 63.200 0.046 0.000 1.165 60 S HN 0.199 nan 8.310 nan 0.000 0.544 61 T N -2.850 111.769 114.554 0.110 0.000 3.113 61 T HA 0.181 4.531 4.350 -0.000 0.000 0.256 61 T C 0.033 174.811 174.700 0.129 0.000 1.131 61 T CA 0.086 62.285 62.100 0.165 0.000 1.074 61 T CB -0.900 68.156 68.868 0.314 0.000 0.944 61 T HN 0.754 nan 8.240 nan 0.000 0.516 62 K N 0.188 120.591 120.400 0.006 0.000 3.167 62 K HA -0.081 4.239 4.320 -0.000 0.000 0.272 62 K C -0.723 175.841 176.600 -0.060 0.000 1.137 62 K CA 0.440 56.705 56.287 -0.037 0.000 0.800 62 K CB -2.515 29.964 32.500 -0.035 0.000 1.253 62 K HN 0.530 nan 8.250 nan 0.000 0.497 63 L N 0.725 121.864 121.223 -0.140 0.000 2.287 63 L HA 0.367 4.707 4.340 -0.000 0.000 0.287 63 L C 0.085 176.801 176.870 -0.256 0.000 1.022 63 L CA -1.292 53.449 54.840 -0.164 0.000 0.814 63 L CB 1.627 43.581 42.059 -0.175 0.000 1.217 63 L HN -0.146 nan 8.230 nan 0.000 0.420 64 V N 3.355 123.210 119.914 -0.098 0.000 2.352 64 V HA 0.098 4.218 4.120 -0.000 0.000 0.253 64 V C 0.397 176.484 176.094 -0.011 0.000 1.083 64 V CA -0.417 61.826 62.300 -0.095 0.000 0.993 64 V CB -0.669 31.133 31.823 -0.035 0.000 1.111 64 V HN 0.619 nan 8.190 nan 0.000 0.490 65 H N 2.511 121.557 119.070 -0.040 0.000 2.790 65 H HA 0.479 5.035 4.556 -0.000 0.000 0.358 65 H C 0.766 176.051 175.328 -0.072 0.000 1.103 65 H CA 0.260 56.285 56.048 -0.037 0.000 1.426 65 H CB 1.152 30.903 29.762 -0.019 0.000 1.424 65 H HN 0.771 nan 8.280 nan 0.000 0.599 83 G N 0.284 109.031 108.800 -0.088 0.000 2.394 83 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.214 83 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.214 83 G C 1.335 176.160 174.900 -0.124 0.000 1.176 83 G CA 1.243 46.276 45.100 -0.112 0.000 0.786 83 G HN 0.523 nan 8.290 nan 0.000 0.533 84 K N 0.361 120.708 120.400 -0.089 0.000 2.057 84 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 84 K C 2.266 178.808 176.600 -0.096 0.000 1.049 84 K CA 1.371 57.611 56.287 -0.078 0.000 0.931 84 K CB -0.129 32.336 32.500 -0.059 0.000 0.714 84 K HN 0.122 nan 8.250 nan 0.000 0.440 85 E N 0.611 120.746 120.200 -0.108 0.000 2.153 85 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 85 E C 2.040 178.555 176.600 -0.142 0.000 0.988 85 E CA 0.851 57.176 56.400 -0.126 0.000 0.811 85 E CB -0.156 29.465 29.700 -0.132 0.000 0.746 85 E HN 0.345 nan 8.360 nan 0.000 0.466 86 R N 0.447 120.835 120.500 -0.186 0.000 2.115 86 R HA -0.056 4.284 4.340 -0.000 0.000 0.230 86 R C 2.132 178.255 176.300 -0.295 0.000 1.111 86 R CA 1.143 57.068 56.100 -0.291 0.000 0.976 86 R CB -0.040 29.987 30.300 -0.454 0.000 0.870 86 R HN 0.124 nan 8.270 nan 0.000 0.445 87 A N 1.558 124.259 122.820 -0.198 0.000 1.841 87 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 87 A C 2.022 179.622 177.584 0.027 0.000 1.195 87 A CA 1.258 53.276 52.037 -0.032 0.000 0.611 87 A CB -0.509 18.484 19.000 -0.011 0.000 0.835 87 A HN 0.255 nan 8.150 nan 0.000 0.443 88 I N 0.416 120.969 120.570 -0.028 0.000 2.143 88 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 88 I C 2.515 178.630 176.117 -0.003 0.000 1.068 88 I CA 1.884 63.166 61.300 -0.030 0.000 1.326 88 I CB -1.667 36.291 38.000 -0.069 0.000 1.028 88 I HN 0.187 nan 8.210 nan 0.000 0.412 89 V N 0.396 120.316 119.914 0.009 0.000 2.261 89 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 89 V C 2.393 178.551 176.094 0.106 0.000 1.047 89 V CA 2.112 64.453 62.300 0.068 0.000 1.015 89 V CB -1.202 30.672 31.823 0.086 0.000 0.642 89 V HN 0.312 nan 8.190 nan 0.000 0.446 90 Y N 1.604 121.905 120.300 0.002 0.000 2.053 90 Y HA -0.233 4.317 4.550 -0.000 0.000 0.277 90 Y C 2.659 178.552 175.900 -0.011 0.000 1.159 90 Y CA 1.970 60.095 58.100 0.042 0.000 1.125 90 Y CB -0.544 38.053 38.460 0.228 0.000 0.969 90 Y HN 0.260 nan 8.280 nan 0.000 0.492 91 E N 0.115 120.230 120.200 -0.141 0.000 2.160 91 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 91 E C 1.742 178.249 176.600 -0.156 0.000 0.991 91 E CA 1.188 57.444 56.400 -0.240 0.000 0.810 91 E CB -0.414 29.217 29.700 -0.115 0.000 0.742 91 E HN 0.575 nan 8.360 nan 0.000 0.466 92 N N -0.080 118.572 118.700 -0.081 0.000 2.463 92 N HA 0.008 4.748 4.740 -0.000 0.000 0.181 92 N C 0.003 175.482 175.510 -0.051 0.000 1.078 92 N CA 0.638 53.658 53.050 -0.049 0.000 0.902 92 N CB 0.710 39.189 38.487 -0.014 0.000 0.970 92 N HN -0.005 nan 8.380 nan 0.000 0.451 93 A N 0.502 123.265 122.820 -0.096 0.000 3.200 93 A HA 0.265 4.585 4.320 -0.000 0.000 0.274 93 A C -2.055 175.385 177.584 -0.240 0.000 1.220 93 A CA -0.689 51.251 52.037 -0.161 0.000 0.904 93 A CB 0.743 19.609 19.000 -0.224 0.000 1.415 93 A HN -0.143 nan 8.150 nan 0.000 0.630 94 P HA -0.186 nan 4.420 nan 0.000 0.228 94 P C 0.837 177.851 177.300 -0.476 0.000 1.151 94 P CA 1.572 64.426 63.100 -0.410 0.000 0.770 94 P CB -0.309 31.004 31.700 -0.646 0.000 0.786 95 H N -2.804 116.088 119.070 -0.296 0.000 2.551 95 H HA 0.200 4.756 4.556 -0.000 0.000 0.266 95 H C 1.441 176.730 175.328 -0.065 0.000 0.964 95 H CA -0.043 55.930 56.048 -0.125 0.000 1.180 95 H CB -0.780 29.103 29.762 0.202 0.000 1.408 95 H HN -0.142 nan 8.280 nan 0.000 0.563 96 V N 0.312 119.957 119.914 -0.448 0.000 2.685 96 V HA 0.040 4.160 4.120 -0.000 0.000 0.244 96 V C 0.638 176.640 176.094 -0.154 0.000 1.054 96 V CA 1.268 63.392 62.300 -0.294 0.000 1.076 96 V CB 0.387 32.003 31.823 -0.345 0.000 0.725 96 V HN 0.443 nan 8.190 nan 0.000 0.467 97 T N 0.052 114.547 114.554 -0.097 0.000 2.856 97 T HA 0.543 4.893 4.350 -0.000 0.000 0.283 97 T C -0.417 174.247 174.700 -0.060 0.000 1.008 97 T CA -0.161 61.923 62.100 -0.027 0.000 0.997 97 T CB 1.959 70.883 68.868 0.094 0.000 0.992 97 T HN 0.248 nan 8.240 nan 0.000 0.454 98 T N 3.944 118.375 114.554 -0.204 0.000 2.991 98 T HA 0.533 4.883 4.350 -0.000 0.000 0.303 98 T C -2.990 171.379 174.700 -0.553 0.000 1.015 98 T CA -1.978 59.911 62.100 -0.351 0.000 1.007 98 T CB 1.512 70.259 68.868 -0.202 0.000 1.034 98 T HN 0.267 nan 8.240 nan 0.000 0.446 99 P HA 0.440 nan 4.420 nan 0.000 0.279 99 P C -0.895 176.062 177.300 -0.571 0.000 1.239 99 P CA -0.218 62.304 63.100 -0.964 0.000 0.789 99 P CB 1.096 31.940 31.700 -1.427 0.000 0.933 100 E N 1.236 121.159 120.200 -0.461 0.000 2.456 100 E HA 0.349 4.699 4.350 -0.000 0.000 0.276 100 E C -0.749 175.620 176.600 -0.385 0.000 0.981 100 E CA -0.648 55.541 56.400 -0.352 0.000 0.814 100 E CB 0.908 30.509 29.700 -0.164 0.000 1.382 100 E HN 0.355 nan 8.360 nan 0.000 0.459 104 L N 8.029 129.365 121.223 0.189 0.000 2.272 104 L HA 0.749 5.089 4.340 -0.000 0.000 0.284 104 L C -2.280 174.681 176.870 0.152 0.000 1.045 104 L CA -1.175 53.802 54.840 0.227 0.000 0.842 104 L CB 0.860 43.100 42.059 0.302 0.000 1.224 104 L HN 0.439 nan 8.230 nan 0.000 0.430 105 P HA 0.207 nan 4.420 nan 0.000 0.271 105 P C -1.090 176.218 177.300 0.013 0.000 1.233 105 P CA -0.098 63.031 63.100 0.048 0.000 0.789 105 P CB 0.608 32.403 31.700 0.157 0.000 0.951 106 I N 1.329 121.758 120.570 -0.236 0.000 2.533 106 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 106 I C -0.332 175.516 176.117 -0.449 0.000 1.056 106 I CA -0.446 60.761 61.300 -0.156 0.000 1.057 106 I CB 0.959 38.904 38.000 -0.092 0.000 1.240 106 I HN 0.270 nan 8.210 nan 0.000 0.423 107 F N 3.551 123.503 119.950 0.003 0.000 2.679 107 F HA 0.556 5.083 4.527 -0.000 0.000 0.341 107 F C 0.786 176.587 175.800 0.002 0.000 1.095 107 F CA -0.859 57.140 58.000 -0.000 0.000 1.004 107 F CB 1.075 40.078 39.000 0.005 0.000 1.388 107 F HN 0.203 nan 8.300 nan 0.000 0.505 140 N N 0.047 118.735 118.700 -0.021 0.000 2.443 140 N HA 0.172 4.912 4.740 -0.000 0.000 0.294 140 N C 0.612 176.088 175.510 -0.056 0.000 1.289 140 N CA -0.357 52.672 53.050 -0.035 0.000 0.966 140 N CB 0.471 38.941 38.487 -0.028 0.000 1.122 140 N HN 0.771 nan 8.380 nan 0.000 0.569 141 E N -0.123 120.038 120.200 -0.065 0.000 2.015 141 E HA -0.201 4.148 4.350 -0.000 0.000 0.191 141 E C 1.314 177.874 176.600 -0.066 0.000 0.991 141 E CA 1.179 57.530 56.400 -0.082 0.000 0.802 141 E CB -0.066 29.587 29.700 -0.079 0.000 0.759 141 E HN 0.519 nan 8.360 nan 0.000 0.447 142 K N 0.163 120.532 120.400 -0.051 0.000 2.044 142 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 142 K C 2.417 178.988 176.600 -0.048 0.000 1.049 142 K CA 1.933 58.193 56.287 -0.045 0.000 0.927 142 K CB -0.149 32.329 32.500 -0.037 0.000 0.713 142 K HN 0.242 nan 8.250 nan 0.000 0.443 143 Q N -0.059 119.711 119.800 -0.050 0.000 2.050 143 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 143 Q C 2.219 178.182 176.000 -0.061 0.000 0.980 143 Q CA 1.833 57.602 55.803 -0.058 0.000 0.840 143 Q CB -0.297 28.407 28.738 -0.056 0.000 0.898 143 Q HN 0.299 nan 8.270 nan 0.000 0.424 144 T N 1.856 116.375 114.554 -0.058 0.000 2.635 144 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 144 T C 1.862 176.535 174.700 -0.045 0.000 1.040 144 T CA 1.063 63.130 62.100 -0.055 0.000 1.156 144 T CB -0.303 68.518 68.868 -0.078 0.000 0.863 144 T HN 0.188 nan 8.240 nan 0.000 0.430 145 L N 0.598 121.792 121.223 -0.048 0.000 2.187 145 L HA -0.115 4.225 4.340 -0.000 0.000 0.213 145 L C 2.630 179.485 176.870 -0.026 0.000 1.100 145 L CA 1.362 56.183 54.840 -0.031 0.000 0.765 145 L CB -0.542 41.496 42.059 -0.035 0.000 0.904 145 L HN 0.408 nan 8.230 nan 0.000 0.437 146 E N -0.512 119.665 120.200 -0.039 0.000 2.152 146 E HA -0.149 4.200 4.350 -0.000 0.000 0.192 146 E C 2.096 178.666 176.600 -0.049 0.000 0.983 146 E CA 0.479 56.852 56.400 -0.044 0.000 0.818 146 E CB 0.216 29.883 29.700 -0.055 0.000 0.758 146 E HN 0.271 nan 8.360 nan 0.000 0.467 147 K N 0.871 121.237 120.400 -0.056 0.000 1.984 147 K HA -0.063 4.256 4.320 -0.000 0.000 0.209 147 K C 0.933 177.520 176.600 -0.021 0.000 1.046 147 K CA 0.987 57.237 56.287 -0.062 0.000 0.934 147 K CB -0.056 32.401 32.500 -0.072 0.000 0.717 147 K HN -0.046 nan 8.250 nan 0.000 0.438 148 E N 1.105 121.311 120.200 0.011 0.000 2.255 148 E HA 0.149 4.499 4.350 -0.000 0.000 0.245 148 E C -2.327 174.305 176.600 0.054 0.000 0.909 148 E CA -2.451 53.979 56.400 0.049 0.000 0.747 148 E CB 1.403 31.173 29.700 0.116 0.000 1.215 148 E HN -0.104 nan 8.360 nan 0.000 0.424 149 P HA -0.020 nan 4.420 nan 0.000 0.258 149 P C 0.310 177.639 177.300 0.047 0.000 1.319 149 P CA 0.159 63.274 63.100 0.025 0.000 0.785 149 P CB 0.349 32.054 31.700 0.008 0.000 1.252 150 L N -1.235 120.047 121.223 0.099 0.000 2.701 150 L HA 0.274 4.614 4.340 -0.000 0.000 0.238 150 L C 1.126 178.146 176.870 0.250 0.000 1.106 150 L CA 0.064 54.995 54.840 0.151 0.000 0.898 150 L CB -0.227 41.913 42.059 0.136 0.000 1.188 150 L HN -0.142 nan 8.230 nan 0.000 0.508 151 L N 0.533 121.877 121.223 0.201 0.000 2.499 151 L HA -0.006 4.334 4.340 -0.000 0.000 0.281 151 L C 0.900 177.747 176.870 -0.038 0.000 1.234 151 L CA 0.105 54.981 54.840 0.060 0.000 0.839 151 L CB 0.016 42.100 42.059 0.041 0.000 1.104 151 L HN 0.119 nan 8.230 nan 0.000 0.500 152 R N 1.662 122.089 120.500 -0.122 0.000 2.449 152 R HA -0.003 4.337 4.340 -0.000 0.000 0.296 152 R C 0.754 177.057 176.300 0.005 0.000 1.047 152 R CA 0.090 56.128 56.100 -0.103 0.000 1.018 152 R CB 0.570 30.752 30.300 -0.197 0.000 0.962 152 R HN 0.575 nan 8.270 nan 0.000 0.428 153 K N 1.811 122.197 120.400 -0.023 0.000 2.076 153 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 153 K C 0.360 176.970 176.600 0.016 0.000 1.051 153 K CA 0.475 56.753 56.287 -0.015 0.000 0.949 153 K CB 0.046 32.530 32.500 -0.027 0.000 0.726 153 K HN 0.548 nan 8.250 nan 0.000 0.443 154 E N 2.179 122.390 120.200 0.019 0.000 2.752 154 E HA -0.169 4.180 4.350 -0.000 0.000 0.241 154 E C -0.598 176.089 176.600 0.145 0.000 1.016 154 E CA 0.647 57.070 56.400 0.039 0.000 0.952 154 E CB -0.459 29.232 29.700 -0.015 0.000 0.921 154 E HN 0.340 nan 8.360 nan 0.000 0.515 155 N N 1.974 120.738 118.700 0.108 0.000 2.936 155 N HA -0.237 4.503 4.740 -0.000 0.000 0.236 155 N C 0.244 175.797 175.510 0.072 0.000 0.930 155 N CA 0.194 53.333 53.050 0.147 0.000 0.966 155 N CB -0.777 37.857 38.487 0.246 0.000 1.090 155 N HN 0.453 nan 8.380 nan 0.000 0.592 156 L N 2.154 123.326 121.223 -0.084 0.000 2.597 156 L HA 0.000 4.340 4.340 -0.000 0.000 0.271 156 L C 1.321 178.018 176.870 -0.288 0.000 1.157 156 L CA 1.034 55.590 54.840 -0.474 0.000 0.928 156 L CB 0.621 42.464 42.059 -0.359 0.000 1.216 156 L HN 0.210 nan 8.230 nan 0.000 0.481 157 K N 3.647 123.860 120.400 -0.312 0.000 2.334 157 K HA 0.221 4.541 4.320 -0.000 0.000 0.195 157 K C 0.664 177.172 176.600 -0.152 0.000 1.045 157 K CA 0.729 56.919 56.287 -0.162 0.000 1.004 157 K CB 0.399 32.838 32.500 -0.101 0.000 0.837 157 K HN 0.912 nan 8.250 nan 0.000 0.510 158 G N -1.047 107.623 108.800 -0.216 0.000 2.403 158 G HA2 0.332 4.292 3.960 -0.000 0.000 0.223 158 G HA3 0.332 4.292 3.960 -0.000 0.000 0.223 158 G C -0.752 174.067 174.900 -0.135 0.000 1.287 158 G CA -0.550 44.465 45.100 -0.143 0.000 0.982 158 G HN 0.418 nan 8.290 nan 0.000 0.471 159 G N -1.981 106.788 108.800 -0.052 0.000 2.349 159 G HA2 0.752 4.712 3.960 -0.000 0.000 0.294 159 G HA3 0.752 4.712 3.960 -0.000 0.000 0.294 159 G C -0.635 174.300 174.900 0.058 0.000 1.380 159 G CA 0.509 45.608 45.100 -0.001 0.000 0.811 159 G HN 1.968 nan 8.290 nan 0.000 0.519 160 G N -0.826 108.045 108.800 0.118 0.000 2.643 160 G HA2 0.639 4.599 3.960 -0.000 0.000 0.305 160 G HA3 0.639 4.599 3.960 -0.000 0.000 0.305 160 G C -1.415 173.626 174.900 0.235 0.000 1.387 160 G CA -0.535 44.676 45.100 0.184 0.000 0.982 160 G HN 0.883 nan 8.290 nan 0.000 0.501 161 I N 2.550 123.274 120.570 0.256 0.000 2.378 161 I HA 0.732 4.902 4.170 -0.000 0.000 0.291 161 I C -0.717 175.709 176.117 0.514 0.000 0.992 161 I CA -1.086 60.368 61.300 0.257 0.000 1.154 161 I CB 1.006 39.063 38.000 0.095 0.000 1.315 161 I HN 0.625 nan 8.210 nan 0.000 0.448 162 Y N 5.375 125.966 120.300 0.484 0.000 2.669 162 Y HA 0.745 5.294 4.550 -0.000 0.000 0.335 162 Y C -1.437 174.657 175.900 0.324 0.000 1.116 162 Y CA -1.458 56.914 58.100 0.454 0.000 1.081 162 Y CB 0.963 39.569 38.460 0.243 0.000 1.297 162 Y HN 0.274 nan 8.280 nan 0.000 0.484 163 V N 1.635 121.718 119.914 0.283 0.000 2.439 163 V HA 0.626 4.746 4.120 -0.000 0.000 0.282 163 V C -1.202 174.990 176.094 0.162 0.000 1.039 163 V CA -0.074 62.128 62.300 -0.164 0.000 0.913 163 V CB 1.090 32.592 31.823 -0.535 0.000 0.983 163 V HN 0.876 nan 8.190 nan 0.000 0.460 164 E N 4.839 125.061 120.200 0.037 0.000 2.272 164 E HA 0.466 4.816 4.350 -0.000 0.000 0.269 164 E C -1.826 174.807 176.600 0.055 0.000 0.877 164 E CA -0.549 55.968 56.400 0.195 0.000 0.755 164 E CB 1.469 31.316 29.700 0.245 0.000 1.192 164 E HN 0.662 nan 8.360 nan 0.000 0.422 165 Y N 2.279 122.509 120.300 -0.116 0.000 2.393 165 Y HA 0.304 4.854 4.550 -0.000 0.000 0.338 165 Y C 0.623 176.443 175.900 -0.134 0.000 1.029 165 Y CA -0.145 57.844 58.100 -0.185 0.000 1.239 165 Y CB 0.706 39.045 38.460 -0.202 0.000 1.170 165 Y HN 0.305 nan 8.280 nan 0.000 0.515 166 R N 2.052 122.517 120.500 -0.059 0.000 2.338 166 R HA 0.475 4.815 4.340 -0.000 0.000 0.317 166 R C -0.189 176.075 176.300 -0.061 0.000 0.968 166 R CA -0.217 55.852 56.100 -0.051 0.000 0.849 166 R CB 1.144 31.405 30.300 -0.065 0.000 1.128 166 R HN 0.781 nan 8.270 nan 0.000 0.448 167 T N 0.423 114.946 114.554 -0.052 0.000 2.844 167 T HA 0.214 4.564 4.350 -0.000 0.000 0.274 167 T C -1.187 173.456 174.700 -0.095 0.000 0.991 167 T CA -0.542 61.515 62.100 -0.070 0.000 0.983 167 T CB 1.188 70.020 68.868 -0.060 0.000 1.310 167 T HN 0.627 nan 8.240 nan 0.000 0.596 168 D N 0.615 120.949 120.400 -0.111 0.000 2.412 168 D HA 0.193 4.833 4.640 -0.000 0.000 0.276 168 D C 0.748 176.978 176.300 -0.116 0.000 1.196 168 D CA -0.453 53.473 54.000 -0.123 0.000 0.905 168 D CB 0.571 41.293 40.800 -0.130 0.000 1.081 168 D HN 0.619 nan 8.370 nan 0.000 0.502 169 D N 2.112 122.446 120.400 -0.110 0.000 2.191 169 D HA -0.266 4.374 4.640 -0.000 0.000 0.195 169 D C 1.507 177.747 176.300 -0.100 0.000 1.003 169 D CA 1.445 55.383 54.000 -0.105 0.000 0.867 169 D CB -0.340 40.407 40.800 -0.088 0.000 0.926 169 D HN 0.324 nan 8.370 nan 0.000 0.450 170 A N 0.404 123.169 122.820 -0.091 0.000 1.897 170 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 170 A C 2.379 179.922 177.584 -0.068 0.000 1.181 170 A CA 1.591 53.585 52.037 -0.071 0.000 0.620 170 A CB -0.632 18.323 19.000 -0.076 0.000 0.821 170 A HN 0.229 nan 8.150 nan 0.000 0.443 171 R N -0.931 119.517 120.500 -0.085 0.000 2.148 171 R HA -0.031 4.309 4.340 -0.000 0.000 0.223 171 R C 1.931 178.179 176.300 -0.086 0.000 1.088 171 R CA 1.061 57.119 56.100 -0.070 0.000 0.985 171 R CB -0.323 29.927 30.300 -0.083 0.000 0.880 171 R HN 0.430 nan 8.270 nan 0.000 0.451 172 L N 0.369 121.517 121.223 -0.125 0.000 1.994 172 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 172 L C 1.734 178.492 176.870 -0.186 0.000 1.071 172 L CA 2.173 56.914 54.840 -0.165 0.000 0.745 172 L CB -1.112 40.838 42.059 -0.182 0.000 0.892 172 L HN 0.139 nan 8.230 nan 0.000 0.431 173 T N 0.258 114.707 114.554 -0.175 0.000 2.665 173 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 173 T C 1.862 176.480 174.700 -0.138 0.000 1.035 173 T CA 2.069 64.069 62.100 -0.167 0.000 1.151 173 T CB -0.550 68.263 68.868 -0.092 0.000 0.862 173 T HN 0.330 nan 8.240 nan 0.000 0.438 174 L N 1.410 122.582 121.223 -0.085 0.000 2.017 174 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 174 L C 2.403 179.223 176.870 -0.084 0.000 1.073 174 L CA 1.770 56.571 54.840 -0.066 0.000 0.745 174 L CB -0.542 41.529 42.059 0.021 0.000 0.894 174 L HN 0.101 nan 8.230 nan 0.000 0.432 175 E N 0.116 120.286 120.200 -0.050 0.000 2.204 175 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 175 E C 1.271 177.826 176.600 -0.076 0.000 0.990 175 E CA 0.648 57.035 56.400 -0.021 0.000 0.821 175 E CB -0.309 29.397 29.700 0.011 0.000 0.750 175 E HN 0.518 nan 8.360 nan 0.000 0.477 179 E N 2.069 122.162 120.200 -0.177 0.000 2.072 179 E HA 0.056 4.406 4.350 -0.000 0.000 0.190 179 E C 1.725 178.243 176.600 -0.137 0.000 0.982 179 E CA 1.640 57.972 56.400 -0.114 0.000 0.803 179 E CB -0.003 29.658 29.700 -0.065 0.000 0.755 179 E HN 0.341 nan 8.360 nan 0.000 0.453 180 A N 0.161 122.880 122.820 -0.168 0.000 1.865 180 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 180 A C 2.509 179.988 177.584 -0.175 0.000 1.191 180 A CA 1.884 53.831 52.037 -0.150 0.000 0.623 180 A CB -1.024 17.881 19.000 -0.158 0.000 0.826 180 A HN 0.195 nan 8.150 nan 0.000 0.444 181 V N -0.079 119.660 119.914 -0.291 0.000 2.287 181 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 181 V C 3.060 179.038 176.094 -0.193 0.000 1.053 181 V CA 2.027 64.146 62.300 -0.302 0.000 1.027 181 V CB -1.287 30.154 31.823 -0.636 0.000 0.646 181 V HN 0.642 nan 8.190 nan 0.000 0.447 182 A N -0.166 122.540 122.820 -0.190 0.000 2.032 182 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 182 A C 2.177 179.723 177.584 -0.063 0.000 1.165 182 A CA 1.620 53.597 52.037 -0.100 0.000 0.645 182 A CB -0.428 18.527 19.000 -0.075 0.000 0.807 182 A HN 0.573 nan 8.150 nan 0.000 0.453 183 R N -1.750 118.708 120.500 -0.069 0.000 2.359 183 R HA 0.253 4.593 4.340 -0.000 0.000 0.231 183 R C 1.115 177.393 176.300 -0.036 0.000 0.913 183 R CA 0.639 56.712 56.100 -0.044 0.000 1.075 183 R CB 0.208 30.483 30.300 -0.040 0.000 1.087 183 R HN 0.657 nan 8.270 nan 0.000 0.515 184 G N 0.266 109.041 108.800 -0.042 0.000 2.296 184 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.188 184 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.188 184 G C 0.188 175.072 174.900 -0.026 0.000 1.000 184 G CA -0.200 44.885 45.100 -0.026 0.000 0.672 184 G HN 0.424 nan 8.290 nan 0.000 0.483 185 A N 0.428 123.220 122.820 -0.047 0.000 2.388 185 A HA 0.687 5.007 4.320 -0.000 0.000 0.257 185 A C 0.407 177.972 177.584 -0.032 0.000 1.095 185 A CA 0.371 52.383 52.037 -0.041 0.000 0.791 185 A CB 0.858 19.818 19.000 -0.067 0.000 1.029 185 A HN 1.193 nan 8.150 nan 0.000 0.489 186 V N 1.102 121.021 119.914 0.008 0.000 2.435 186 V HA 0.725 4.845 4.120 -0.000 0.000 0.290 186 V C 0.475 176.619 176.094 0.083 0.000 1.030 186 V CA -0.038 62.291 62.300 0.049 0.000 0.881 186 V CB 0.833 32.688 31.823 0.052 0.000 0.983 186 V HN 1.263 nan 8.190 nan 0.000 0.445 187 A N 5.047 127.970 122.820 0.173 0.000 2.498 187 A HA 0.995 5.315 4.320 -0.000 0.000 0.298 187 A C -1.296 176.521 177.584 0.389 0.000 1.075 187 A CA -0.650 51.556 52.037 0.282 0.000 0.714 187 A CB 1.790 20.950 19.000 0.267 0.000 1.299 187 A HN 0.780 nan 8.150 nan 0.000 0.407 188 L N 2.268 123.699 121.223 0.346 0.000 2.543 188 L HA 0.352 4.692 4.340 -0.000 0.000 0.265 188 L C -0.899 175.892 176.870 -0.132 0.000 0.945 188 L CA -0.911 54.014 54.840 0.141 0.000 0.869 188 L CB 2.365 44.440 42.059 0.027 0.000 1.294 188 L HN 0.938 nan 8.230 nan 0.000 0.405 189 N N 1.756 120.183 118.700 -0.455 0.000 2.476 189 N HA 0.556 5.296 4.740 -0.000 0.000 0.275 189 N C -0.537 174.741 175.510 -0.388 0.000 1.190 189 N CA -0.357 52.194 53.050 -0.831 0.000 0.977 189 N CB 0.689 38.363 38.487 -1.356 0.000 1.200 189 N HN 0.451 nan 8.380 nan 0.000 0.515 193 V N 4.975 124.788 119.914 -0.169 0.000 2.421 193 V HA 0.066 4.186 4.120 -0.000 0.000 0.271 193 V C 0.765 176.720 176.094 -0.232 0.000 1.031 193 V CA 0.538 62.704 62.300 -0.223 0.000 1.032 193 V CB 0.917 32.565 31.823 -0.291 0.000 1.009 193 V HN 0.838 nan 8.190 nan 0.000 0.477 194 E N 2.531 122.611 120.200 -0.200 0.000 2.447 194 E HA 0.190 4.540 4.350 -0.000 0.000 0.204 194 E C 0.572 177.070 176.600 -0.171 0.000 0.977 194 E CA 0.188 56.495 56.400 -0.154 0.000 0.950 194 E CB 1.090 30.735 29.700 -0.092 0.000 0.975 194 E HN 0.605 nan 8.360 nan 0.000 0.496 195 S N -0.305 115.248 115.700 -0.246 0.000 2.552 195 S HA 0.451 4.921 4.470 -0.000 0.000 0.272 195 S C -1.683 172.737 174.600 -0.299 0.000 1.150 195 S CA -0.756 57.328 58.200 -0.194 0.000 0.849 195 S CB 0.608 63.773 63.200 -0.058 0.000 1.113 195 S HN -0.008 nan 8.310 nan 0.000 0.458 196 F N 2.225 122.146 119.950 -0.049 0.000 2.399 196 F HA 0.634 5.161 4.527 -0.000 0.000 0.328 196 F C 0.376 175.979 175.800 -0.328 0.000 1.084 196 F CA -0.928 56.927 58.000 -0.241 0.000 1.053 196 F CB 1.279 40.056 39.000 -0.372 0.000 1.209 196 F HN 0.437 nan 8.300 nan 0.000 0.502 197 I N 3.003 123.441 120.570 -0.219 0.000 2.362 197 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 197 I C -1.156 174.734 176.117 -0.378 0.000 0.994 197 I CA -0.737 60.431 61.300 -0.220 0.000 1.158 197 I CB 0.938 38.783 38.000 -0.257 0.000 1.315 197 I HN 0.431 nan 8.210 nan 0.000 0.451 198 Y N 3.692 124.022 120.300 0.051 0.000 2.496 198 Y HA 0.540 5.090 4.550 -0.000 0.000 0.331 198 Y C 0.007 175.939 175.900 0.053 0.000 1.140 198 Y CA -0.707 57.417 58.100 0.039 0.000 1.166 198 Y CB 1.417 39.897 38.460 0.034 0.000 1.249 198 Y HN 0.401 nan 8.280 nan 0.000 0.479 199 D N 1.303 121.830 120.400 0.212 0.000 2.764 199 D HA 0.136 4.776 4.640 -0.000 0.000 0.227 199 D C -1.247 175.125 176.300 0.120 0.000 1.347 199 D CA -0.388 53.700 54.000 0.147 0.000 0.953 199 D CB 1.092 41.968 40.800 0.127 0.000 1.476 199 D HN 0.782 nan 8.370 nan 0.000 0.585 200 Q N 1.815 121.672 119.800 0.096 0.000 2.451 200 Q HA -0.250 4.090 4.340 -0.000 0.000 0.305 200 Q C 0.905 176.947 176.000 0.070 0.000 1.345 200 Q CA 0.967 56.811 55.803 0.069 0.000 0.854 200 Q CB -1.550 27.223 28.738 0.058 0.000 1.162 200 Q HN 0.985 nan 8.270 nan 0.000 0.440 201 G N -1.072 107.776 108.800 0.081 0.000 2.245 201 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.264 201 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.264 201 G C 0.140 175.123 174.900 0.139 0.000 0.985 201 G CA 0.828 45.968 45.100 0.066 0.000 0.625 201 G HN 0.219 nan 8.290 nan 0.000 0.536 202 K N 0.215 120.712 120.400 0.160 0.000 2.138 202 K HA 0.668 4.988 4.320 -0.000 0.000 0.263 202 K C 0.189 176.872 176.600 0.139 0.000 0.965 202 K CA -0.591 55.785 56.287 0.147 0.000 0.868 202 K CB 1.908 34.457 32.500 0.082 0.000 1.083 202 K HN 0.482 nan 8.250 nan 0.000 0.443 203 V N 5.060 124.984 119.914 0.016 0.000 2.521 203 V HA 0.167 4.286 4.120 -0.000 0.000 0.286 203 V C 0.363 176.377 176.094 -0.133 0.000 1.034 203 V CA 0.310 62.457 62.300 -0.256 0.000 1.045 203 V CB 0.654 32.219 31.823 -0.430 0.000 0.974 203 V HN 0.620 nan 8.190 nan 0.000 0.480 204 V N 3.719 123.548 119.914 -0.142 0.000 3.398 204 V HA 0.836 4.956 4.120 -0.000 0.000 0.298 204 V C 0.491 176.501 176.094 -0.140 0.000 1.496 204 V CA 0.618 62.887 62.300 -0.052 0.000 1.044 204 V CB -0.153 31.704 31.823 0.057 0.000 0.880 204 V HN 1.301 nan 8.190 nan 0.000 0.443 205 G N -0.063 108.598 108.800 -0.231 0.000 2.451 205 G HA2 0.587 4.547 3.960 -0.000 0.000 0.292 205 G HA3 0.587 4.547 3.960 -0.000 0.000 0.292 205 G C -1.389 173.410 174.900 -0.168 0.000 1.427 205 G CA 0.137 45.050 45.100 -0.311 0.000 0.792 205 G HN 1.148 nan 8.290 nan 0.000 0.498 206 V N -2.827 116.987 119.914 -0.167 0.000 3.158 206 V HA 0.935 5.055 4.120 -0.000 0.000 0.315 206 V C -0.549 175.444 176.094 -0.168 0.000 1.148 206 V CA -1.182 61.025 62.300 -0.156 0.000 1.042 206 V CB 1.663 33.392 31.823 -0.158 0.000 1.101 206 V HN 0.980 nan 8.190 nan 0.000 0.448 207 V N 1.190 121.000 119.914 -0.173 0.000 2.407 207 V HA 0.850 4.970 4.120 -0.000 0.000 0.291 207 V C 0.283 176.321 176.094 -0.094 0.000 1.018 207 V CA 0.059 62.297 62.300 -0.102 0.000 0.842 207 V CB 0.877 32.647 31.823 -0.089 0.000 0.996 207 V HN 1.385 nan 8.190 nan 0.000 0.426 208 A N 4.416 127.220 122.820 -0.026 0.000 2.331 208 A HA 0.795 5.115 4.320 -0.000 0.000 0.320 208 A C -0.433 177.188 177.584 0.062 0.000 1.138 208 A CA -0.780 51.250 52.037 -0.012 0.000 0.790 208 A CB 1.236 20.227 19.000 -0.015 0.000 1.206 208 A HN 0.803 nan 8.150 nan 0.000 0.470 209 K N 2.467 122.879 120.400 0.019 0.000 2.240 209 K HA 0.191 4.511 4.320 -0.000 0.000 0.271 209 K C -0.779 175.856 176.600 0.058 0.000 1.018 209 K CA -0.486 55.824 56.287 0.039 0.000 0.874 209 K CB 0.824 33.318 32.500 -0.010 0.000 1.098 209 K HN 0.674 nan 8.250 nan 0.000 0.458 210 D N 4.661 125.137 120.400 0.126 0.000 2.357 210 D HA 0.000 4.640 4.640 -0.000 0.000 0.265 210 D C 0.470 176.796 176.300 0.043 0.000 1.334 210 D CA 0.204 54.263 54.000 0.098 0.000 0.984 210 D CB 0.615 41.521 40.800 0.176 0.000 1.077 210 D HN 0.575 nan 8.370 nan 0.000 0.514 211 R N 2.886 123.411 120.500 0.042 0.000 2.249 211 R HA -0.094 4.246 4.340 -0.000 0.000 0.230 211 R C 1.578 177.845 176.300 -0.054 0.000 1.121 211 R CA 0.611 56.722 56.100 0.018 0.000 0.997 211 R CB 0.199 30.560 30.300 0.102 0.000 0.867 211 R HN 0.553 nan 8.270 nan 0.000 0.465 212 L N -0.554 120.630 121.223 -0.066 0.000 2.354 212 L HA -0.003 4.337 4.340 -0.000 0.000 0.212 212 L C 2.004 178.819 176.870 -0.091 0.000 1.091 212 L CA 1.182 55.946 54.840 -0.127 0.000 0.828 212 L CB 0.008 41.974 42.059 -0.156 0.000 0.973 212 L HN 0.216 nan 8.230 nan 0.000 0.461 213 T N -6.752 107.776 114.554 -0.042 0.000 2.985 213 T HA 0.084 4.434 4.350 -0.000 0.000 0.254 213 T C 0.814 175.497 174.700 -0.029 0.000 1.021 213 T CA 0.081 62.164 62.100 -0.027 0.000 0.957 213 T CB 0.573 69.449 68.868 0.012 0.000 1.047 213 T HN 0.128 nan 8.240 nan 0.000 0.511 214 D N 0.892 121.277 120.400 -0.026 0.000 2.876 214 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 214 D C 0.258 176.539 176.300 -0.032 0.000 1.014 214 D CA 1.547 55.527 54.000 -0.033 0.000 1.012 214 D CB -1.438 39.331 40.800 -0.051 0.000 1.080 214 D HN 0.620 nan 8.370 nan 0.000 0.438 215 T N -0.495 114.047 114.554 -0.019 0.000 2.828 215 T HA 0.459 4.809 4.350 -0.000 0.000 0.290 215 T C 0.249 174.850 174.700 -0.166 0.000 1.019 215 T CA 0.539 62.575 62.100 -0.107 0.000 1.031 215 T CB 1.329 70.112 68.868 -0.142 0.000 1.001 215 T HN 0.035 nan 8.240 nan 0.000 0.531 216 T N 2.752 117.103 114.554 -0.338 0.000 2.918 216 T HA 0.671 5.021 4.350 -0.000 0.000 0.286 216 T C -1.266 173.089 174.700 -0.574 0.000 1.026 216 T CA -0.470 61.474 62.100 -0.260 0.000 1.031 216 T CB 0.934 69.724 68.868 -0.131 0.000 1.046 216 T HN 0.804 nan 8.240 nan 0.000 0.479 217 H N -0.498 118.567 119.070 -0.008 0.000 2.966 217 H HA 0.656 5.212 4.556 -0.000 0.000 0.330 217 H C -0.454 174.878 175.328 0.008 0.000 1.292 217 H CA -0.908 55.146 56.048 0.009 0.000 1.127 217 H CB 1.272 31.042 29.762 0.013 0.000 1.863 217 H HN 0.698 nan 8.280 nan 0.000 0.543 218 T N -0.052 114.610 114.554 0.181 0.000 2.861 218 T HA 0.695 5.045 4.350 -0.000 0.000 0.287 218 T C -0.823 173.969 174.700 0.152 0.000 1.003 218 T CA -0.789 61.383 62.100 0.119 0.000 0.977 218 T CB 0.796 69.774 68.868 0.184 0.000 0.996 218 T HN 0.350 nan 8.240 nan 0.000 0.448 219 I N 2.672 123.260 120.570 0.030 0.000 2.498 219 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 219 I C -1.204 174.885 176.117 -0.047 0.000 1.032 219 I CA -1.095 60.252 61.300 0.079 0.000 1.073 219 I CB 1.872 39.890 38.000 0.029 0.000 1.251 219 I HN 0.740 nan 8.210 nan 0.000 0.426 220 Y N 3.457 123.773 120.300 0.027 0.000 2.446 220 Y HA 0.787 5.337 4.550 -0.000 0.000 0.338 220 Y C 0.337 176.252 175.900 0.025 0.000 1.055 220 Y CA -0.870 57.245 58.100 0.026 0.000 1.101 220 Y CB 2.176 40.650 38.460 0.023 0.000 1.221 220 Y HN 0.666 nan 8.280 nan 0.000 0.460 221 A N 2.213 125.107 122.820 0.124 0.000 2.574 221 A HA 0.478 4.798 4.320 -0.000 0.000 0.297 221 A C 0.076 177.703 177.584 0.072 0.000 1.062 221 A CA -0.964 51.125 52.037 0.087 0.000 0.686 221 A CB 1.460 20.493 19.000 0.056 0.000 1.285 221 A HN 0.819 nan 8.150 nan 0.000 0.403 222 K N 0.187 120.626 120.400 0.064 0.000 2.057 222 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 222 K C 0.199 176.825 176.600 0.044 0.000 1.049 222 K CA 1.162 57.481 56.287 0.055 0.000 0.931 222 K CB -0.019 32.510 32.500 0.048 0.000 0.714 222 K HN 0.404 nan 8.250 nan 0.000 0.440 223 K N 0.842 121.267 120.400 0.041 0.000 2.371 223 K HA 0.343 4.662 4.320 -0.000 0.000 0.251 223 K C -1.227 175.394 176.600 0.034 0.000 0.934 223 K CA -0.623 55.687 56.287 0.038 0.000 0.798 223 K CB 2.529 35.057 32.500 0.047 0.000 1.204 223 K HN -0.267 nan 8.250 nan 0.000 0.427 224 V N 2.994 122.922 119.914 0.024 0.000 2.349 224 V HA 0.290 4.410 4.120 -0.000 0.000 0.284 224 V C -0.153 175.963 176.094 0.037 0.000 1.014 224 V CA -1.010 61.310 62.300 0.034 0.000 0.826 224 V CB 1.642 33.482 31.823 0.028 0.000 1.009 224 V HN 0.386 nan 8.190 nan 0.000 0.431 225 V N 3.945 123.887 119.914 0.047 0.000 2.509 225 V HA 0.397 4.517 4.120 -0.000 0.000 0.284 225 V C 0.189 176.322 176.094 0.065 0.000 1.047 225 V CA -0.509 61.813 62.300 0.038 0.000 0.952 225 V CB 1.883 33.721 31.823 0.025 0.000 0.988 225 V HN 0.936 nan 8.190 nan 0.000 0.469 226 N N 3.478 122.218 118.700 0.066 0.000 2.707 226 N HA 0.472 5.212 4.740 -0.000 0.000 0.235 226 N C -0.237 175.318 175.510 0.074 0.000 1.028 226 N CA -0.278 52.832 53.050 0.100 0.000 0.906 226 N CB 1.311 39.891 38.487 0.156 0.000 1.131 226 N HN 0.757 nan 8.380 nan 0.000 0.509 227 A N 2.682 125.539 122.820 0.060 0.000 3.290 227 A HA 0.589 4.909 4.320 -0.000 0.000 0.297 227 A C 0.930 178.559 177.584 0.075 0.000 1.285 227 A CA -0.362 51.709 52.037 0.056 0.000 1.060 227 A CB -0.461 18.562 19.000 0.039 0.000 1.114 227 A HN 0.674 nan 8.150 nan 0.000 0.601 228 A N -0.136 122.749 122.820 0.108 0.000 2.302 228 A HA 0.484 4.804 4.320 -0.000 0.000 0.219 228 A C 1.607 179.370 177.584 0.299 0.000 1.243 228 A CA 0.930 53.054 52.037 0.146 0.000 0.856 228 A CB -1.019 18.069 19.000 0.148 0.000 0.893 228 A HN 2.065 nan 8.150 nan 0.000 0.491 229 G N 1.010 109.945 108.800 0.225 0.000 2.611 229 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.301 229 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.301 229 G C -0.842 174.189 174.900 0.218 0.000 1.233 229 G CA 0.384 45.623 45.100 0.230 0.000 0.993 229 G HN 0.399 nan 8.290 nan 0.000 0.553 230 P HA 0.019 nan 4.420 nan 0.000 0.239 230 P C 0.850 178.123 177.300 -0.044 0.000 1.184 230 P CA 1.263 64.334 63.100 -0.047 0.000 0.760 230 P CB -0.060 31.482 31.700 -0.264 0.000 0.884 231 W N -0.784 120.547 121.300 0.052 0.000 3.220 231 W HA 0.087 4.747 4.660 -0.000 0.000 0.328 231 W C 1.681 178.241 176.519 0.068 0.000 1.205 231 W CA -0.205 57.172 57.345 0.054 0.000 1.773 231 W CB -0.163 29.319 29.460 0.036 0.000 1.086 231 W HN -0.210 nan 8.180 nan 0.000 0.622 232 V N 1.247 121.340 119.914 0.298 0.000 2.277 232 V HA -0.362 3.758 4.120 -0.000 0.000 0.255 232 V C 1.763 177.983 176.094 0.210 0.000 1.074 232 V CA 2.358 64.799 62.300 0.236 0.000 1.058 232 V CB -0.635 31.321 31.823 0.223 0.000 0.656 232 V HN -0.018 nan 8.190 nan 0.000 0.449 233 D N -0.757 119.755 120.400 0.185 0.000 2.264 233 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 233 D C 2.226 178.603 176.300 0.129 0.000 0.966 233 D CA 1.453 55.535 54.000 0.137 0.000 0.864 233 D CB -0.275 40.601 40.800 0.126 0.000 0.933 233 D HN 0.489 nan 8.370 nan 0.000 0.499 234 T N 0.417 115.071 114.554 0.167 0.000 2.777 234 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 234 T C 2.140 176.923 174.700 0.138 0.000 1.040 234 T CA 0.509 62.700 62.100 0.152 0.000 1.141 234 T CB -0.147 68.842 68.868 0.202 0.000 0.868 234 T HN 0.152 nan 8.240 nan 0.000 0.444 235 L N 0.266 121.588 121.223 0.164 0.000 2.291 235 L HA 0.046 4.386 4.340 -0.000 0.000 0.214 235 L C 2.786 179.837 176.870 0.302 0.000 1.120 235 L CA 0.946 55.910 54.840 0.207 0.000 0.799 235 L CB -0.352 41.835 42.059 0.214 0.000 0.925 235 L HN 0.141 nan 8.230 nan 0.000 0.446 236 R N -0.235 120.380 120.500 0.192 0.000 2.148 236 R HA -0.097 4.243 4.340 -0.000 0.000 0.223 236 R C 1.950 178.298 176.300 0.079 0.000 1.088 236 R CA 0.818 56.992 56.100 0.123 0.000 0.985 236 R CB -0.042 30.287 30.300 0.049 0.000 0.880 236 R HN 0.441 nan 8.270 nan 0.000 0.451 237 E N 0.712 120.961 120.200 0.082 0.000 2.112 237 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 237 E C 1.433 178.100 176.600 0.113 0.000 0.979 237 E CA 0.788 57.218 56.400 0.051 0.000 0.814 237 E CB 0.186 29.912 29.700 0.043 0.000 0.762 237 E HN 0.220 nan 8.360 nan 0.000 0.460 238 K N 0.608 121.115 120.400 0.179 0.000 2.504 238 K HA -0.105 4.215 4.320 -0.000 0.000 0.195 238 K C 0.963 177.837 176.600 0.458 0.000 1.036 238 K CA 0.888 57.320 56.287 0.241 0.000 0.984 238 K CB 0.151 32.731 32.500 0.133 0.000 0.788 238 K HN 0.010 nan 8.250 nan 0.000 0.488 239 D N 0.130 120.759 120.400 0.382 0.000 2.469 239 D HA 0.015 4.655 4.640 -0.000 0.000 0.213 239 D C -0.610 175.778 176.300 0.146 0.000 1.135 239 D CA -0.124 54.066 54.000 0.316 0.000 0.834 239 D CB 0.389 41.252 40.800 0.105 0.000 1.009 239 D HN -0.059 nan 8.370 nan 0.000 0.507 240 R N 0.162 120.722 120.500 0.100 0.000 3.127 240 R HA -0.138 4.202 4.340 -0.000 0.000 0.247 240 R C 0.002 176.318 176.300 0.028 0.000 0.896 240 R CA 0.933 57.056 56.100 0.038 0.000 0.624 240 R CB -3.162 27.172 30.300 0.056 0.000 1.154 240 R HN 0.344 nan 8.270 nan 0.000 0.474 241 S N -2.037 113.606 115.700 -0.095 0.000 2.998 241 S HA 0.045 4.515 4.470 -0.000 0.000 0.256 241 S C 0.265 174.682 174.600 -0.305 0.000 0.970 241 S CA -0.655 57.503 58.200 -0.069 0.000 1.238 241 S CB 0.610 63.828 63.200 0.029 0.000 1.170 241 S HN 0.397 nan 8.310 nan 0.000 0.663 242 K N 2.602 122.694 120.400 -0.513 0.000 2.083 242 K HA 0.128 4.448 4.320 -0.000 0.000 0.246 242 K C -0.964 175.268 176.600 -0.613 0.000 1.160 242 K CA -0.019 56.021 56.287 -0.411 0.000 1.060 242 K CB -0.216 32.138 32.500 -0.244 0.000 1.417 242 K HN 0.435 nan 8.250 nan 0.000 0.329 243 H N 0.938 119.955 119.070 -0.087 0.000 2.851 243 H HA 0.313 4.869 4.556 -0.000 0.000 0.372 243 H C 0.815 176.102 175.328 -0.068 0.000 1.158 243 H CA 0.086 56.092 56.048 -0.069 0.000 1.159 243 H CB 2.058 31.791 29.762 -0.048 0.000 1.757 243 H HN 0.652 nan 8.280 nan 0.000 0.546 244 G N 2.092 110.962 108.800 0.116 0.000 2.720 244 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.293 244 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.293 244 G C -0.288 174.715 174.900 0.172 0.000 1.256 244 G CA 0.053 45.216 45.100 0.105 0.000 0.974 244 G HN 0.472 nan 8.290 nan 0.000 0.551 245 K N 2.136 122.592 120.400 0.093 0.000 2.349 245 K HA 0.586 4.906 4.320 -0.000 0.000 0.289 245 K C 0.002 176.643 176.600 0.067 0.000 1.064 245 K CA 0.097 56.466 56.287 0.137 0.000 0.947 245 K CB 0.223 32.846 32.500 0.205 0.000 1.007 245 K HN 0.646 nan 8.250 nan 0.000 0.478 246 Y N 0.935 121.245 120.300 0.017 0.000 2.675 246 Y HA 0.758 5.308 4.550 -0.000 0.000 0.328 246 Y C -0.919 175.055 175.900 0.123 0.000 1.092 246 Y CA -1.863 56.241 58.100 0.007 0.000 1.190 246 Y CB 0.423 38.875 38.460 -0.013 0.000 1.350 246 Y HN 0.119 nan 8.280 nan 0.000 0.525 247 L N 2.052 123.332 121.223 0.095 0.000 2.334 247 L HA 0.548 4.888 4.340 -0.000 0.000 0.273 247 L C -0.572 176.326 176.870 0.047 0.000 1.013 247 L CA -1.093 53.768 54.840 0.035 0.000 0.816 247 L CB 1.604 43.732 42.059 0.115 0.000 1.278 247 L HN 0.552 nan 8.230 nan 0.000 0.431 248 K N 2.623 123.052 120.400 0.049 0.000 2.376 248 K HA 0.545 4.865 4.320 -0.000 0.000 0.257 248 K C -1.270 175.405 176.600 0.125 0.000 0.939 248 K CA -0.809 55.579 56.287 0.169 0.000 0.809 248 K CB 2.243 34.902 32.500 0.264 0.000 1.121 248 K HN 0.229 nan 8.250 nan 0.000 0.425 249 L N 1.235 122.494 121.223 0.061 0.000 2.357 249 L HA 0.425 4.765 4.340 -0.000 0.000 0.273 249 L C 0.452 177.296 176.870 -0.044 0.000 1.080 249 L CA -0.046 54.780 54.840 -0.024 0.000 0.803 249 L CB 1.434 43.458 42.059 -0.058 0.000 1.174 249 L HN 0.655 nan 8.230 nan 0.000 0.443 250 S N 3.345 119.024 115.700 -0.036 0.000 2.614 250 S HA 0.502 4.972 4.470 -0.000 0.000 0.288 250 S C -0.765 173.783 174.600 -0.085 0.000 1.137 250 S CA -0.844 57.348 58.200 -0.014 0.000 0.992 250 S CB 1.121 64.346 63.200 0.041 0.000 1.026 250 S HN 0.564 nan 8.310 nan 0.000 0.486 251 K N 2.731 123.074 120.400 -0.095 0.000 2.118 251 K HA 0.640 4.960 4.320 -0.000 0.000 0.267 251 K C -0.089 176.447 176.600 -0.106 0.000 0.991 251 K CA -0.430 55.758 56.287 -0.165 0.000 0.916 251 K CB 1.225 33.614 32.500 -0.184 0.000 1.041 251 K HN 0.850 nan 8.250 nan 0.000 0.455 252 G N 1.353 110.084 108.800 -0.115 0.000 2.682 252 G HA2 0.534 4.494 3.960 -0.000 0.000 0.300 252 G HA3 0.534 4.494 3.960 -0.000 0.000 0.300 252 G C -1.621 173.171 174.900 -0.181 0.000 1.391 252 G CA -0.442 44.581 45.100 -0.129 0.000 0.990 252 G HN 0.402 nan 8.290 nan 0.000 0.501 253 V N 1.170 120.917 119.914 -0.278 0.000 2.914 253 V HA 0.600 4.720 4.120 -0.000 0.000 0.314 253 V C -0.943 174.776 176.094 -0.625 0.000 1.084 253 V CA -0.928 61.164 62.300 -0.348 0.000 0.963 253 V CB 2.259 33.962 31.823 -0.200 0.000 1.025 253 V HN 0.857 nan 8.190 nan 0.000 0.432 254 H N 2.688 121.309 119.070 -0.749 0.000 2.529 254 H HA 0.695 5.251 4.556 -0.000 0.000 0.348 254 H C -0.655 174.283 175.328 -0.651 0.000 1.079 254 H CA -0.437 55.103 56.048 -0.848 0.000 1.198 254 H CB 1.462 30.164 29.762 -1.767 0.000 1.521 254 H HN 0.446 nan 8.280 nan 0.000 0.514 255 L N 2.350 123.473 121.223 -0.165 0.000 2.387 255 L HA 0.675 5.015 4.340 -0.000 0.000 0.266 255 L C -0.528 176.392 176.870 0.082 0.000 1.059 255 L CA -1.221 53.601 54.840 -0.030 0.000 0.801 255 L CB 1.427 43.517 42.059 0.052 0.000 1.223 255 L HN 0.319 nan 8.230 nan 0.000 0.456 256 V N 1.854 121.848 119.914 0.133 0.000 2.488 256 V HA 0.357 4.477 4.120 -0.000 0.000 0.293 256 V C -0.272 175.936 176.094 0.190 0.000 1.027 256 V CA -0.681 61.748 62.300 0.215 0.000 0.862 256 V CB 1.868 33.812 31.823 0.202 0.000 1.008 256 V HN 0.506 nan 8.190 nan 0.000 0.428 257 V N 0.559 120.600 119.914 0.211 0.000 2.881 257 V HA 0.730 4.850 4.120 -0.000 0.000 0.316 257 V C -0.245 175.961 176.094 0.186 0.000 1.070 257 V CA -0.755 61.663 62.300 0.197 0.000 0.976 257 V CB 1.982 33.952 31.823 0.246 0.000 1.038 257 V HN 0.753 nan 8.190 nan 0.000 0.446 258 D N 1.280 121.775 120.400 0.160 0.000 2.382 258 D HA 0.161 4.801 4.640 -0.000 0.000 0.245 258 D C 1.020 177.403 176.300 0.138 0.000 1.120 258 D CA 0.314 54.399 54.000 0.141 0.000 0.890 258 D CB 1.770 42.640 40.800 0.116 0.000 1.201 258 D HN 0.822 nan 8.370 nan 0.000 0.433 259 Q N 1.793 121.660 119.800 0.113 0.000 2.152 259 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 259 Q C 1.742 177.799 176.000 0.096 0.000 0.985 259 Q CA 2.270 58.126 55.803 0.088 0.000 0.863 259 Q CB -0.206 28.569 28.738 0.061 0.000 0.904 259 Q HN 0.570 nan 8.270 nan 0.000 0.422 260 S N -0.904 114.847 115.700 0.085 0.000 2.440 260 S HA -0.173 4.297 4.470 -0.000 0.000 0.238 260 S C 1.821 176.467 174.600 0.075 0.000 1.010 260 S CA 1.227 59.469 58.200 0.070 0.000 0.972 260 S CB -0.187 63.050 63.200 0.061 0.000 0.774 260 S HN 0.329 nan 8.310 nan 0.000 0.501 261 R N -0.374 120.187 120.500 0.102 0.000 2.362 261 R HA 0.417 4.757 4.340 -0.000 0.000 0.227 261 R C -0.623 175.758 176.300 0.135 0.000 0.905 261 R CA -0.055 56.102 56.100 0.096 0.000 1.067 261 R CB 0.010 30.368 30.300 0.096 0.000 1.078 261 R HN 0.401 nan 8.270 nan 0.000 0.516 262 F N 1.273 121.206 119.950 -0.029 0.000 3.020 262 F HA 0.354 4.881 4.527 -0.000 0.000 0.389 262 F C -2.639 173.099 175.800 -0.102 0.000 1.265 262 F CA -2.982 54.963 58.000 -0.092 0.000 1.195 262 F CB 1.554 40.505 39.000 -0.082 0.000 2.250 262 F HN -0.101 nan 8.300 nan 0.000 0.627 263 P HA 0.081 nan 4.420 nan 0.000 0.235 263 P C -0.070 177.253 177.300 0.038 0.000 1.765 263 P CA 0.301 63.450 63.100 0.082 0.000 1.034 263 P CB 0.008 31.739 31.700 0.052 0.000 1.984 264 L N 2.914 124.116 121.223 -0.034 0.000 2.410 264 L HA 0.124 4.464 4.340 -0.000 0.000 0.273 264 L C 2.079 178.916 176.870 -0.055 0.000 1.152 264 L CA -0.525 54.255 54.840 -0.100 0.000 0.855 264 L CB 0.819 42.714 42.059 -0.273 0.000 1.129 264 L HN 0.137 nan 8.230 nan 0.000 0.463 265 R N 2.111 122.595 120.500 -0.027 0.000 2.062 265 R HA 0.018 4.358 4.340 -0.000 0.000 0.226 265 R C 0.324 176.623 176.300 -0.002 0.000 1.125 265 R CA 0.766 56.859 56.100 -0.011 0.000 0.966 265 R CB -0.141 30.154 30.300 -0.009 0.000 0.861 265 R HN 0.686 nan 8.270 nan 0.000 0.433 266 Q N 0.014 119.817 119.800 0.004 0.000 2.553 266 Q HA 0.610 4.950 4.340 -0.000 0.000 0.293 266 Q C -1.242 174.769 176.000 0.017 0.000 1.038 266 Q CA -0.854 54.968 55.803 0.032 0.000 0.777 266 Q CB 1.487 30.282 28.738 0.095 0.000 1.487 266 Q HN 0.003 nan 8.270 nan 0.000 0.426 267 A N 0.684 123.519 122.820 0.025 0.000 2.483 267 A HA 0.487 4.807 4.320 -0.000 0.000 0.238 267 A C 0.294 177.960 177.584 0.137 0.000 1.070 267 A CA 0.192 52.255 52.037 0.042 0.000 0.770 267 A CB 0.023 19.043 19.000 0.033 0.000 1.008 267 A HN 0.977 nan 8.150 nan 0.000 0.497 268 V N -0.505 119.557 119.914 0.247 0.000 2.789 268 V HA 0.660 4.780 4.120 -0.000 0.000 0.311 268 V C -1.115 175.332 176.094 0.589 0.000 1.073 268 V CA -0.841 61.683 62.300 0.374 0.000 0.921 268 V CB 1.608 33.672 31.823 0.402 0.000 1.009 268 V HN 0.829 nan 8.190 nan 0.000 0.426 269 Y N 7.198 127.693 120.300 0.325 0.000 2.478 269 Y HA 0.780 5.330 4.550 -0.000 0.000 0.329 269 Y C -0.875 175.152 175.900 0.211 0.000 0.967 269 Y CA -2.467 55.711 58.100 0.129 0.000 1.255 269 Y CB 1.077 39.547 38.460 0.018 0.000 1.103 269 Y HN 0.801 nan 8.280 nan 0.000 0.497 270 F N 2.049 121.918 119.950 -0.135 0.000 2.575 270 F HA 0.657 5.184 4.527 -0.000 0.000 0.330 270 F C -0.008 175.631 175.800 -0.269 0.000 1.056 270 F CA -1.371 56.538 58.000 -0.152 0.000 0.964 270 F CB 0.662 39.665 39.000 0.005 0.000 1.258 270 F HN 0.186 nan 8.300 nan 0.000 0.484 271 D N 0.114 120.474 120.400 -0.067 0.000 2.376 271 D HA 0.427 5.067 4.640 -0.000 0.000 0.268 271 D C -0.507 175.702 176.300 -0.153 0.000 1.252 271 D CA 0.362 54.252 54.000 -0.182 0.000 1.041 271 D CB 1.312 42.046 40.800 -0.111 0.000 1.109 271 D HN 0.700 nan 8.370 nan 0.000 0.552 272 T N -0.723 113.709 114.554 -0.203 0.000 2.916 272 T HA 0.158 4.508 4.350 -0.000 0.000 0.292 272 T C 0.959 175.391 174.700 -0.447 0.000 1.055 272 T CA -0.724 61.212 62.100 -0.274 0.000 1.009 272 T CB 2.486 71.204 68.868 -0.251 0.000 1.118 272 T HN 0.371 nan 8.240 nan 0.000 0.497 273 E N 1.212 120.931 120.200 -0.802 0.000 1.992 273 E HA -0.162 4.188 4.350 -0.000 0.000 0.202 273 E C 1.947 178.273 176.600 -0.457 0.000 1.007 273 E CA 2.154 57.946 56.400 -1.014 0.000 0.857 273 E CB -0.089 28.887 29.700 -1.207 0.000 0.796 273 E HN 0.637 nan 8.360 nan 0.000 0.486 274 S N -0.201 115.304 115.700 -0.324 0.000 2.297 274 S HA -0.078 4.392 4.470 -0.000 0.000 0.200 274 S C 1.559 176.080 174.600 -0.131 0.000 1.011 274 S CA 0.853 58.946 58.200 -0.179 0.000 0.938 274 S CB -0.809 62.316 63.200 -0.124 0.000 0.924 274 S HN 0.515 nan 8.310 nan 0.000 0.504 275 D N 2.019 122.366 120.400 -0.088 0.000 2.632 275 D HA -0.270 4.370 4.640 -0.000 0.000 0.588 275 D C 1.357 177.637 176.300 -0.033 0.000 0.941 275 D CA 4.210 58.197 54.000 -0.023 0.000 1.653 275 D CB -1.273 39.541 40.800 0.023 0.000 0.356 275 D HN 1.151 nan 8.370 nan 0.000 0.482 276 G N -2.213 106.551 108.800 -0.060 0.000 2.296 276 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.188 276 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.188 276 G C 0.378 175.246 174.900 -0.054 0.000 1.000 276 G CA 0.293 45.360 45.100 -0.055 0.000 0.672 276 G HN 0.612 nan 8.290 nan 0.000 0.483 280 F N 4.356 124.366 119.950 0.100 0.000 2.332 280 F HA 0.630 5.157 4.527 -0.000 0.000 0.368 280 F C 0.618 176.543 175.800 0.208 0.000 1.110 280 F CA -0.543 57.590 58.000 0.223 0.000 1.087 280 F CB 1.631 40.719 39.000 0.147 0.000 1.235 280 F HN 0.404 nan 8.300 nan 0.000 0.470 281 A N 5.977 129.114 122.820 0.527 0.000 2.294 281 A HA 0.690 5.009 4.320 -0.000 0.000 0.316 281 A C -0.544 177.016 177.584 -0.041 0.000 1.359 281 A CA -0.474 51.701 52.037 0.231 0.000 0.956 281 A CB -0.140 19.058 19.000 0.330 0.000 1.155 281 A HN 0.515 nan 8.150 nan 0.000 0.544 282 I N 4.871 125.232 120.570 -0.349 0.000 2.378 282 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 282 I C -2.450 173.408 176.117 -0.431 0.000 0.992 282 I CA -2.475 58.535 61.300 -0.484 0.000 1.154 282 I CB 1.705 39.161 38.000 -0.906 0.000 1.315 282 I HN 0.401 nan 8.210 nan 0.000 0.448 283 P HA 0.491 nan 4.420 nan 0.000 0.294 283 P C -0.857 176.413 177.300 -0.049 0.000 1.294 283 P CA -0.638 62.383 63.100 -0.133 0.000 0.827 283 P CB 2.115 33.747 31.700 -0.114 0.000 0.992 284 R N 2.210 122.719 120.500 0.015 0.000 2.579 284 R HA 0.133 4.473 4.340 -0.000 0.000 0.260 284 R C -0.651 175.639 176.300 -0.016 0.000 1.103 284 R CA -0.376 55.704 56.100 -0.033 0.000 0.942 284 R CB 1.003 31.239 30.300 -0.106 0.000 1.251 284 R HN 0.436 nan 8.270 nan 0.000 0.450 285 E N 2.197 122.370 120.200 -0.045 0.000 2.202 285 E HA -0.269 4.081 4.350 -0.000 0.000 0.214 285 E C 0.458 177.108 176.600 0.082 0.000 1.303 285 E CA 1.123 57.530 56.400 0.011 0.000 0.714 285 E CB -1.187 28.510 29.700 -0.005 0.000 1.130 285 E HN 1.070 nan 8.360 nan 0.000 0.356 286 G N -0.430 108.412 108.800 0.069 0.000 2.143 286 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.248 286 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.248 286 G C 0.046 175.015 174.900 0.116 0.000 0.991 286 G CA 0.863 46.013 45.100 0.083 0.000 0.689 286 G HN 0.202 nan 8.290 nan 0.000 0.522 287 K N -0.787 119.700 120.400 0.146 0.000 2.466 287 K HA 0.769 5.089 4.320 -0.000 0.000 0.260 287 K C -0.883 175.804 176.600 0.146 0.000 1.011 287 K CA -0.609 55.797 56.287 0.198 0.000 0.871 287 K CB 1.575 34.291 32.500 0.360 0.000 1.404 287 K HN 0.061 nan 8.250 nan 0.000 0.450 288 T N 2.108 116.731 114.554 0.115 0.000 2.963 288 T HA 0.302 4.652 4.350 -0.000 0.000 0.328 288 T C -1.027 173.723 174.700 0.083 0.000 1.048 288 T CA -0.720 61.334 62.100 -0.075 0.000 1.033 288 T CB -0.266 68.311 68.868 -0.485 0.000 1.010 288 T HN 0.402 nan 8.240 nan 0.000 0.469 289 Y N 2.554 122.958 120.300 0.174 0.000 2.336 289 Y HA 0.764 5.314 4.550 -0.000 0.000 0.335 289 Y C -0.331 175.670 175.900 0.168 0.000 1.046 289 Y CA -1.546 56.688 58.100 0.223 0.000 1.198 289 Y CB -0.019 38.700 38.460 0.432 0.000 1.182 289 Y HN 0.422 nan 8.280 nan 0.000 0.502 290 I N 4.317 125.022 120.570 0.225 0.000 2.428 290 I HA 0.445 4.615 4.170 -0.000 0.000 0.296 290 I C 1.334 177.586 176.117 0.225 0.000 0.985 290 I CA -0.730 60.705 61.300 0.226 0.000 1.260 290 I CB 0.994 39.182 38.000 0.313 0.000 1.389 290 I HN 1.060 nan 8.210 nan 0.000 0.484 291 G N 4.013 112.965 108.800 0.253 0.000 3.796 291 G HA2 -0.119 3.841 3.960 -0.000 0.000 1.010 291 G HA3 -0.119 3.841 3.960 -0.000 0.000 1.010 291 G C -0.034 174.839 174.900 -0.044 0.000 1.284 291 G CA -0.082 45.134 45.100 0.192 0.000 1.421 291 G HN 0.616 nan 8.290 nan 0.000 0.847 292 T N -0.574 113.945 114.554 -0.058 0.000 2.912 292 T HA 0.665 5.015 4.350 -0.000 0.000 0.288 292 T C 0.654 175.323 174.700 -0.051 0.000 1.030 292 T CA 0.228 62.195 62.100 -0.222 0.000 1.020 292 T CB 1.496 70.223 68.868 -0.235 0.000 1.056 292 T HN 1.019 nan 8.240 nan 0.000 0.480 293 T N -0.606 113.876 114.554 -0.119 0.000 2.923 293 T HA 0.690 5.040 4.350 -0.000 0.000 0.281 293 T C -1.057 173.557 174.700 -0.144 0.000 0.995 293 T CA -0.746 61.260 62.100 -0.155 0.000 0.985 293 T CB 1.538 70.275 68.868 -0.219 0.000 1.114 293 T HN 0.483 nan 8.240 nan 0.000 0.548 294 D N 0.598 120.891 120.400 -0.179 0.000 2.375 294 D HA 0.416 5.056 4.640 -0.000 0.000 0.241 294 D C -0.903 175.351 176.300 -0.077 0.000 1.361 294 D CA -0.310 53.634 54.000 -0.093 0.000 0.995 294 D CB 1.007 41.777 40.800 -0.049 0.000 1.312 294 D HN 0.894 nan 8.370 nan 0.000 0.576 295 T N 0.210 114.743 114.554 -0.035 0.000 2.906 295 T HA 0.509 4.859 4.350 -0.000 0.000 0.295 295 T C -0.135 174.629 174.700 0.106 0.000 1.061 295 T CA -0.884 61.230 62.100 0.024 0.000 1.000 295 T CB 0.935 69.803 68.868 0.001 0.000 1.103 295 T HN 0.172 nan 8.240 nan 0.000 0.486 296 F N 2.068 122.035 119.950 0.028 0.000 2.545 296 F HA 0.522 5.049 4.527 -0.000 0.000 0.348 296 F C -0.703 175.172 175.800 0.125 0.000 1.163 296 F CA -0.652 57.383 58.000 0.059 0.000 1.331 296 F CB 0.276 39.293 39.000 0.029 0.000 1.138 296 F HN 0.725 nan 8.300 nan 0.000 0.602 297 Y N 4.547 124.149 120.300 -1.163 0.000 2.362 297 Y HA 0.258 4.808 4.550 -0.000 0.000 0.326 297 Y C -0.867 174.483 175.900 -0.917 0.000 1.083 297 Y CA -1.001 56.627 58.100 -0.787 0.000 1.073 297 Y CB 1.129 39.349 38.460 -0.401 0.000 1.211 297 Y HN 0.627 nan 8.280 nan 0.000 0.433 298 D N 3.991 123.847 120.400 -0.906 0.000 2.914 298 D HA 0.158 4.798 4.640 -0.000 0.000 0.349 298 D C -0.367 175.669 176.300 -0.440 0.000 1.540 298 D CA -0.240 53.465 54.000 -0.491 0.000 0.778 298 D CB 0.449 41.126 40.800 -0.206 0.000 1.213 298 D HN 0.287 nan 8.370 nan 0.000 0.451 299 K N 0.356 120.289 120.400 -0.777 0.000 2.660 299 K HA 0.236 4.556 4.320 -0.000 0.000 0.262 299 K C -0.163 176.326 176.600 -0.186 0.000 0.981 299 K CA -0.438 55.559 56.287 -0.485 0.000 1.532 299 K CB -0.365 31.766 32.500 -0.616 0.000 2.490 299 K HN 0.020 nan 8.250 nan 0.000 0.886 300 D N 0.959 121.338 120.400 -0.034 0.000 2.316 300 D HA 0.142 4.782 4.640 -0.000 0.000 0.245 300 D C 1.052 177.448 176.300 0.161 0.000 1.171 300 D CA 0.005 54.052 54.000 0.078 0.000 0.856 300 D CB 0.288 41.143 40.800 0.092 0.000 1.090 300 D HN 0.307 nan 8.370 nan 0.000 0.476 301 I N 2.781 123.361 120.570 0.017 0.000 2.530 301 I HA -0.196 3.974 4.170 -0.000 0.000 0.257 301 I C 1.851 177.789 176.117 -0.297 0.000 1.179 301 I CA 0.901 62.020 61.300 -0.303 0.000 1.440 301 I CB -0.186 37.294 38.000 -0.867 0.000 1.087 301 I HN 0.429 nan 8.210 nan 0.000 0.440 302 A N -0.928 121.973 122.820 0.134 0.000 2.308 302 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 302 A C 1.611 179.319 177.584 0.207 0.000 1.216 302 A CA 0.309 52.560 52.037 0.356 0.000 0.864 302 A CB 0.136 19.444 19.000 0.513 0.000 0.902 302 A HN 0.231 nan 8.150 nan 0.000 0.499 303 S N 1.314 117.103 115.700 0.149 0.000 2.740 303 S HA 0.303 4.773 4.470 -0.000 0.000 0.244 303 S C -2.766 171.917 174.600 0.139 0.000 1.101 303 S CA -0.949 57.337 58.200 0.143 0.000 1.123 303 S CB 0.213 63.498 63.200 0.142 0.000 1.012 303 S HN 0.394 nan 8.310 nan 0.000 0.491 304 P HA 0.486 nan 4.420 nan 0.000 0.284 304 P C -0.667 176.657 177.300 0.041 0.000 1.253 304 P CA -0.413 62.696 63.100 0.014 0.000 0.800 304 P CB 1.091 32.544 31.700 -0.411 0.000 0.961 308 V N 1.167 121.109 119.914 0.045 0.000 2.515 308 V HA -0.061 4.059 4.120 -0.000 0.000 0.250 308 V C 2.686 178.811 176.094 0.052 0.000 1.058 308 V CA 2.260 64.589 62.300 0.048 0.000 1.064 308 V CB -0.944 30.905 31.823 0.044 0.000 0.675 308 V HN 0.881 nan 8.190 nan 0.000 0.461 309 E N -0.064 120.162 120.200 0.043 0.000 2.047 309 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 309 E C 1.957 178.597 176.600 0.068 0.000 0.987 309 E CA 1.452 57.881 56.400 0.049 0.000 0.799 309 E CB -0.223 29.489 29.700 0.020 0.000 0.752 309 E HN 0.621 nan 8.360 nan 0.000 0.449 310 D N 0.661 121.083 120.400 0.036 0.000 2.103 310 D HA -0.218 4.422 4.640 -0.000 0.000 0.190 310 D C 1.990 178.344 176.300 0.090 0.000 0.997 310 D CA 1.213 55.233 54.000 0.033 0.000 0.833 310 D CB -0.385 40.410 40.800 -0.008 0.000 0.961 310 D HN 0.089 nan 8.370 nan 0.000 0.447 311 R N 0.820 121.361 120.500 0.068 0.000 2.083 311 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 311 R C 1.554 177.910 176.300 0.093 0.000 1.137 311 R CA 1.737 57.881 56.100 0.073 0.000 0.951 311 R CB -0.047 30.290 30.300 0.061 0.000 0.851 311 R HN 0.021 nan 8.270 nan 0.000 0.434 312 D N -0.717 119.739 120.400 0.095 0.000 2.263 312 D HA -0.177 4.463 4.640 -0.000 0.000 0.208 312 D C 1.397 177.764 176.300 0.113 0.000 0.971 312 D CA 0.949 55.003 54.000 0.089 0.000 0.867 312 D CB -0.075 40.772 40.800 0.077 0.000 0.929 312 D HN 0.371 nan 8.370 nan 0.000 0.492 313 Y N 1.000 121.308 120.300 0.013 0.000 2.269 313 Y HA -0.084 4.466 4.550 -0.000 0.000 0.294 313 Y C 2.115 178.028 175.900 0.022 0.000 1.120 313 Y CA 0.813 58.916 58.100 0.005 0.000 1.159 313 Y CB 0.034 38.487 38.460 -0.012 0.000 1.024 313 Y HN -0.191 nan 8.280 nan 0.000 0.532 314 I N 0.286 120.939 120.570 0.138 0.000 2.163 314 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 314 I C 2.384 178.544 176.117 0.071 0.000 1.081 314 I CA 1.358 62.707 61.300 0.082 0.000 1.353 314 I CB -1.429 36.640 38.000 0.114 0.000 1.054 314 I HN 0.329 nan 8.210 nan 0.000 0.407 315 L N 0.703 121.973 121.223 0.079 0.000 2.083 315 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 315 L C 2.878 179.777 176.870 0.047 0.000 1.083 315 L CA 1.314 56.202 54.840 0.080 0.000 0.752 315 L CB -0.742 41.359 42.059 0.069 0.000 0.899 315 L HN 0.208 nan 8.230 nan 0.000 0.433 316 A N 0.425 123.245 122.820 -0.000 0.000 1.849 316 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 316 A C 2.563 180.140 177.584 -0.011 0.000 1.202 316 A CA 2.214 54.236 52.037 -0.026 0.000 0.629 316 A CB -0.996 17.956 19.000 -0.081 0.000 0.834 316 A HN 0.405 nan 8.150 nan 0.000 0.447 317 A N -0.361 122.406 122.820 -0.087 0.000 1.892 317 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 317 A C 2.558 180.288 177.584 0.244 0.000 1.188 317 A CA 2.700 54.747 52.037 0.017 0.000 0.631 317 A CB -1.259 17.666 19.000 -0.125 0.000 0.822 317 A HN 1.322 nan 8.150 nan 0.000 0.447 318 A N 0.055 123.038 122.820 0.271 0.000 1.948 318 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 318 A C 1.948 179.621 177.584 0.147 0.000 1.177 318 A CA 1.921 54.166 52.037 0.348 0.000 0.636 318 A CB -0.662 18.541 19.000 0.338 0.000 0.815 318 A HN 0.612 nan 8.150 nan 0.000 0.449 319 N N -1.869 116.873 118.700 0.069 0.000 2.354 319 N HA -0.039 4.701 4.740 -0.000 0.000 0.179 319 N C 0.788 176.273 175.510 -0.043 0.000 1.021 319 N CA 0.450 53.498 53.050 -0.004 0.000 0.887 319 N CB -0.289 38.198 38.487 0.000 0.000 0.974 319 N HN 0.632 nan 8.380 nan 0.000 0.437 323 P HA -0.137 nan 4.420 nan 0.000 0.222 323 P C 1.881 179.140 177.300 -0.069 0.000 1.147 323 P CA 1.431 64.461 63.100 -0.116 0.000 0.790 323 P CB 0.413 32.024 31.700 -0.149 0.000 0.780 324 S N -1.134 114.538 115.700 -0.047 0.000 2.383 324 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 324 S C 0.784 175.354 174.600 -0.050 0.000 1.026 324 S CA 0.668 58.845 58.200 -0.038 0.000 0.981 324 S CB -0.797 62.391 63.200 -0.020 0.000 0.818 324 S HN -0.132 nan 8.310 nan 0.000 0.472 325 L N 1.633 122.809 121.223 -0.078 0.000 2.417 325 L HA 0.456 4.796 4.340 -0.000 0.000 0.268 325 L C 0.674 177.501 176.870 -0.072 0.000 1.158 325 L CA 0.305 55.083 54.840 -0.104 0.000 0.819 325 L CB 0.303 42.229 42.059 -0.221 0.000 1.112 325 L HN 0.015 nan 8.230 nan 0.000 0.458 326 R N 1.709 122.179 120.500 -0.050 0.000 3.135 326 R HA 0.352 4.692 4.340 -0.000 0.000 0.343 326 R C -1.044 175.245 176.300 -0.019 0.000 1.227 326 R CA -0.669 55.414 56.100 -0.029 0.000 1.227 326 R CB -0.415 29.876 30.300 -0.016 0.000 1.436 326 R HN 0.306 nan 8.270 nan 0.000 0.595 327 L N 1.434 122.639 121.223 -0.030 0.000 2.745 327 L HA -0.000 4.340 4.340 -0.000 0.000 0.273 327 L C 0.838 177.719 176.870 0.018 0.000 1.156 327 L CA 0.970 55.807 54.840 -0.005 0.000 0.982 327 L CB -0.415 41.636 42.059 -0.013 0.000 1.295 327 L HN 0.472 nan 8.230 nan 0.000 0.483 328 T N -0.117 114.453 114.554 0.028 0.000 2.919 328 T HA 0.661 5.011 4.350 -0.000 0.000 0.282 328 T C 1.113 175.840 174.700 0.045 0.000 1.020 328 T CA -0.302 61.818 62.100 0.033 0.000 0.994 328 T CB 1.256 70.141 68.868 0.027 0.000 1.180 328 T HN 0.402 nan 8.240 nan 0.000 0.566 329 A N -0.050 122.797 122.820 0.045 0.000 2.178 329 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 329 A C 1.591 179.207 177.584 0.054 0.000 1.157 329 A CA 1.192 53.260 52.037 0.052 0.000 0.689 329 A CB -0.853 18.176 19.000 0.048 0.000 0.787 329 A HN 0.839 nan 8.150 nan 0.000 0.465 330 D N -0.231 120.198 120.400 0.049 0.000 2.340 330 D HA -0.025 4.615 4.640 -0.000 0.000 0.220 330 D C 0.404 176.739 176.300 0.058 0.000 1.039 330 D CA 0.331 54.361 54.000 0.050 0.000 0.866 330 D CB -0.006 40.819 40.800 0.040 0.000 0.913 330 D HN 0.381 nan 8.370 nan 0.000 0.523 331 D N 0.426 120.865 120.400 0.065 0.000 2.271 331 D HA -0.014 4.626 4.640 -0.000 0.000 0.206 331 D C 0.798 177.157 176.300 0.098 0.000 0.967 331 D CA 0.235 54.282 54.000 0.079 0.000 0.867 331 D CB 0.748 41.596 40.800 0.080 0.000 0.960 331 D HN 0.007 nan 8.370 nan 0.000 0.509 332 V N 2.820 122.791 119.914 0.095 0.000 2.485 332 V HA -0.035 4.085 4.120 -0.000 0.000 0.287 332 V C 1.416 177.568 176.094 0.096 0.000 1.022 332 V CA 0.405 62.767 62.300 0.103 0.000 1.067 332 V CB 0.645 32.522 31.823 0.089 0.000 0.967 332 V HN 0.223 nan 8.190 nan 0.000 0.479 333 E N 2.933 123.197 120.200 0.105 0.000 2.498 333 E HA 0.360 4.710 4.350 -0.000 0.000 0.203 333 E C 0.516 177.173 176.600 0.095 0.000 1.013 333 E CA -0.046 56.413 56.400 0.099 0.000 0.927 333 E CB 0.945 30.707 29.700 0.103 0.000 1.012 333 E HN 0.506 nan 8.360 nan 0.000 0.482 334 S N -0.337 115.422 115.700 0.099 0.000 2.643 334 S HA 0.550 5.020 4.470 -0.000 0.000 0.266 334 S C -1.876 172.783 174.600 0.099 0.000 1.130 334 S CA -0.033 58.230 58.200 0.106 0.000 0.817 334 S CB 1.623 64.888 63.200 0.109 0.000 1.107 334 S HN 0.455 nan 8.310 nan 0.000 0.471 335 S N 0.210 115.978 115.700 0.113 0.000 2.633 335 S HA 0.716 5.185 4.470 -0.000 0.000 0.271 335 S C -2.070 172.588 174.600 0.096 0.000 1.112 335 S CA -0.697 57.528 58.200 0.042 0.000 0.828 335 S CB 0.405 63.603 63.200 -0.004 0.000 1.086 335 S HN 1.738 nan 8.310 nan 0.000 0.461 336 W N 0.616 121.776 121.300 -0.233 0.000 3.137 336 W HA 0.912 5.572 4.660 -0.000 0.000 0.324 336 W C -1.163 175.302 176.519 -0.089 0.000 1.253 336 W CA -0.643 56.552 57.345 -0.250 0.000 1.183 336 W CB 0.914 29.976 29.460 -0.663 0.000 1.424 336 W HN 1.142 nan 8.180 nan 0.000 0.566 337 A N 1.588 124.493 122.820 0.142 0.000 2.356 337 A HA 0.999 5.319 4.320 -0.000 0.000 0.323 337 A C -0.425 177.225 177.584 0.111 0.000 1.119 337 A CA -0.421 51.639 52.037 0.038 0.000 0.790 337 A CB 1.349 20.342 19.000 -0.011 0.000 1.273 337 A HN 1.673 nan 8.150 nan 0.000 0.452 338 G N -0.346 108.469 108.800 0.025 0.000 2.660 338 G HA2 0.566 4.526 3.960 -0.000 0.000 0.294 338 G HA3 0.566 4.526 3.960 -0.000 0.000 0.294 338 G C -2.044 172.778 174.900 -0.130 0.000 1.369 338 G CA -0.464 44.647 45.100 0.018 0.000 0.912 338 G HN 0.535 nan 8.290 nan 0.000 0.479 339 L N 0.971 122.093 121.223 -0.167 0.000 2.305 339 L HA 0.589 4.929 4.340 -0.000 0.000 0.284 339 L C 0.396 177.189 176.870 -0.130 0.000 1.013 339 L CA -0.819 53.870 54.840 -0.251 0.000 0.819 339 L CB 1.537 43.358 42.059 -0.398 0.000 1.227 339 L HN 0.623 nan 8.230 nan 0.000 0.417 340 R N 6.504 126.949 120.500 -0.092 0.000 2.265 340 R HA 0.558 4.898 4.340 -0.000 0.000 0.328 340 R C -2.636 173.651 176.300 -0.022 0.000 0.969 340 R CA -1.463 54.619 56.100 -0.030 0.000 0.832 340 R CB 1.471 31.772 30.300 0.002 0.000 1.139 340 R HN 0.326 nan 8.270 nan 0.000 0.457 341 P HA 0.232 nan 4.420 nan 0.000 0.284 341 P C -1.303 176.014 177.300 0.028 0.000 1.253 341 P CA -0.545 62.563 63.100 0.013 0.000 0.800 341 P CB 1.524 33.239 31.700 0.024 0.000 0.961 342 L N 3.560 124.805 121.223 0.037 0.000 2.410 342 L HA 0.373 4.713 4.340 -0.000 0.000 0.270 342 L C 0.036 176.916 176.870 0.016 0.000 0.983 342 L CA -0.656 54.201 54.840 0.028 0.000 0.822 342 L CB 1.438 43.516 42.059 0.032 0.000 1.285 342 L HN 0.246 nan 8.230 nan 0.000 0.409 343 I N 2.617 123.196 120.570 0.015 0.000 2.533 343 I HA 0.117 4.287 4.170 -0.000 0.000 0.284 343 I C 0.058 176.141 176.117 -0.057 0.000 1.109 343 I CA 0.411 61.722 61.300 0.019 0.000 1.412 343 I CB 0.090 38.138 38.000 0.081 0.000 1.396 343 I HN 0.486 nan 8.210 nan 0.000 0.543 344 H N 5.737 124.633 119.070 -0.290 0.000 2.539 344 H HA 0.446 5.002 4.556 -0.000 0.000 0.332 344 H C -0.428 174.780 175.328 -0.201 0.000 1.031 344 H CA -0.439 55.392 56.048 -0.361 0.000 1.206 344 H CB 0.641 29.948 29.762 -0.757 0.000 1.446 344 H HN 0.729 nan 8.280 nan 0.000 0.496 358 E N 0.772 120.861 120.200 -0.185 0.000 2.421 358 E HA 0.358 4.708 4.350 -0.000 0.000 0.253 358 E C 0.533 176.868 176.600 -0.442 0.000 1.277 358 E CA -0.337 55.901 56.400 -0.271 0.000 0.968 358 E CB 0.970 30.491 29.700 -0.298 0.000 1.040 358 E HN 0.361 nan 8.360 nan 0.000 0.512 359 I N -1.024 119.271 120.570 -0.458 0.000 2.533 359 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 359 I C -1.117 174.676 176.117 -0.541 0.000 1.056 359 I CA -0.724 60.265 61.300 -0.518 0.000 1.057 359 I CB 0.618 38.403 38.000 -0.359 0.000 1.240 359 I HN 0.252 nan 8.210 nan 0.000 0.423 360 F N 5.169 124.949 119.950 -0.283 0.000 2.422 360 F HA 0.682 5.209 4.527 -0.000 0.000 0.333 360 F C -0.412 175.160 175.800 -0.380 0.000 1.095 360 F CA -0.923 56.956 58.000 -0.202 0.000 1.038 360 F CB 1.477 40.444 39.000 -0.054 0.000 1.156 360 F HN 0.237 nan 8.300 nan 0.000 0.483 361 F N 0.869 120.970 119.950 0.251 0.000 2.507 361 F HA 0.546 5.073 4.527 -0.000 0.000 0.325 361 F C 0.287 176.151 175.800 0.107 0.000 1.116 361 F CA -0.761 57.320 58.000 0.136 0.000 0.930 361 F CB 1.972 41.031 39.000 0.098 0.000 1.146 361 F HN 0.459 nan 8.300 nan 0.000 0.447 362 S N 0.345 116.191 115.700 0.243 0.000 2.767 362 S HA 0.373 4.843 4.470 -0.000 0.000 0.300 362 S C 0.272 174.950 174.600 0.129 0.000 1.123 362 S CA -0.799 57.491 58.200 0.149 0.000 0.992 362 S CB 1.340 64.590 63.200 0.084 0.000 1.138 362 S HN 0.549 nan 8.310 nan 0.000 0.550 363 D N 0.856 121.311 120.400 0.092 0.000 2.347 363 D HA 0.019 4.659 4.640 -0.000 0.000 0.215 363 D C 1.689 178.027 176.300 0.064 0.000 0.976 363 D CA 1.144 55.184 54.000 0.066 0.000 0.884 363 D CB -0.177 40.649 40.800 0.044 0.000 0.915 363 D HN 0.612 nan 8.370 nan 0.000 0.526 364 S N -0.946 114.799 115.700 0.075 0.000 2.517 364 S HA 0.308 4.778 4.470 -0.000 0.000 0.214 364 S C 1.721 176.358 174.600 0.063 0.000 0.991 364 S CA 0.533 58.790 58.200 0.094 0.000 0.906 364 S CB 0.673 63.978 63.200 0.174 0.000 0.789 364 S HN 0.243 nan 8.310 nan 0.000 0.513 365 G N 0.731 109.576 108.800 0.075 0.000 2.159 365 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.227 365 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.227 365 G C -0.197 174.750 174.900 0.078 0.000 0.986 365 G CA -0.007 45.152 45.100 0.098 0.000 0.651 365 G HN 0.672 nan 8.290 nan 0.000 0.523 366 L N 1.217 122.444 121.223 0.007 0.000 2.453 366 L HA 0.685 5.025 4.340 -0.000 0.000 0.272 366 L C 0.159 177.035 176.870 0.010 0.000 1.182 366 L CA -0.534 54.275 54.840 -0.052 0.000 0.858 366 L CB 0.492 42.451 42.059 -0.167 0.000 1.120 366 L HN 0.117 nan 8.230 nan 0.000 0.474 367 I N 4.394 124.949 120.570 -0.024 0.000 2.339 367 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 367 I C 0.001 176.068 176.117 -0.083 0.000 0.994 367 I CA 0.364 61.580 61.300 -0.141 0.000 1.191 367 I CB 1.376 39.288 38.000 -0.147 0.000 1.343 367 I HN 0.585 nan 8.210 nan 0.000 0.458 368 S N 6.438 122.094 115.700 -0.074 0.000 2.509 368 S HA 0.665 5.135 4.470 -0.000 0.000 0.297 368 S C -0.352 174.189 174.600 -0.099 0.000 1.118 368 S CA -0.445 57.771 58.200 0.027 0.000 1.074 368 S CB 1.433 64.772 63.200 0.233 0.000 1.038 368 S HN 0.276 nan 8.310 nan 0.000 0.498 369 I N 2.623 123.156 120.570 -0.061 0.000 2.412 369 I HA 0.328 4.498 4.170 -0.000 0.000 0.279 369 I C 1.011 177.074 176.117 -0.091 0.000 1.063 369 I CA -0.181 61.047 61.300 -0.121 0.000 1.193 369 I CB 0.796 38.757 38.000 -0.065 0.000 1.370 369 I HN 0.834 nan 8.210 nan 0.000 0.479 370 A N 4.351 127.043 122.820 -0.213 0.000 2.014 370 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 370 A C 2.216 179.751 177.584 -0.082 0.000 1.163 370 A CA 1.360 53.327 52.037 -0.117 0.000 0.652 370 A CB -0.746 18.108 19.000 -0.243 0.000 0.808 370 A HN 0.687 nan 8.150 nan 0.000 0.449 371 G N 0.068 108.794 108.800 -0.122 0.000 2.701 371 G HA2 0.192 4.152 3.960 -0.000 0.000 0.215 371 G HA3 0.192 4.152 3.960 -0.000 0.000 0.215 371 G C 1.260 176.149 174.900 -0.019 0.000 1.297 371 G CA 1.017 46.077 45.100 -0.068 0.000 0.807 371 G HN 1.810 nan 8.290 nan 0.000 0.608 372 G N -0.296 108.502 108.800 -0.004 0.000 2.460 372 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.259 372 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.259 372 G C -0.166 174.751 174.900 0.028 0.000 0.959 372 G CA 0.560 45.674 45.100 0.024 0.000 1.330 372 G HN 0.709 nan 8.290 nan 0.000 0.451 373 K N 0.617 121.042 120.400 0.041 0.000 2.203 373 K HA 0.669 4.989 4.320 -0.000 0.000 0.251 373 K C 0.922 177.569 176.600 0.078 0.000 0.944 373 K CA -1.066 55.249 56.287 0.046 0.000 0.829 373 K CB 1.947 34.468 32.500 0.035 0.000 1.125 373 K HN 0.191 nan 8.250 nan 0.000 0.430 374 L N 1.281 122.534 121.223 0.050 0.000 2.379 374 L HA 0.045 4.385 4.340 -0.000 0.000 0.190 374 L C 1.794 178.736 176.870 0.121 0.000 1.111 374 L CA 1.664 56.535 54.840 0.052 0.000 0.820 374 L CB -0.123 41.918 42.059 -0.030 0.000 1.046 374 L HN 0.727 nan 8.230 nan 0.000 0.485 375 T N -0.466 114.099 114.554 0.018 0.000 2.788 375 T HA -0.057 4.293 4.350 -0.000 0.000 0.268 375 T C 1.200 175.900 174.700 -0.001 0.000 1.044 375 T CA 1.310 63.410 62.100 -0.001 0.000 1.139 375 T CB -0.562 68.275 68.868 -0.052 0.000 0.867 375 T HN 0.498 nan 8.240 nan 0.000 0.454 376 G N 0.403 109.205 108.800 0.002 0.000 3.959 376 G HA2 0.316 4.276 3.960 -0.000 0.000 0.298 376 G HA3 0.316 4.276 3.960 -0.000 0.000 0.298 376 G C 0.789 175.658 174.900 -0.052 0.000 1.211 376 G CA -0.336 44.730 45.100 -0.055 0.000 1.001 376 G HN 0.632 nan 8.290 nan 0.000 0.561 377 Y N -0.031 120.243 120.300 -0.043 0.000 2.200 377 Y HA 0.019 4.569 4.550 -0.000 0.000 0.290 377 Y C 2.435 178.314 175.900 -0.036 0.000 1.137 377 Y CA 1.176 59.253 58.100 -0.038 0.000 1.163 377 Y CB -0.263 38.173 38.460 -0.039 0.000 0.988 377 Y HN 0.158 nan 8.280 nan 0.000 0.518 378 R N 1.372 121.247 120.500 -1.041 0.000 2.080 378 R HA -0.095 4.245 4.340 -0.000 0.000 0.236 378 R C 0.910 177.049 176.300 -0.268 0.000 1.137 378 R CA 1.268 56.956 56.100 -0.686 0.000 0.943 378 R CB -0.079 29.766 30.300 -0.758 0.000 0.846 378 R HN 0.272 nan 8.270 nan 0.000 0.431 382 E N 0.640 120.826 120.200 -0.023 0.000 2.130 382 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 382 E C 2.075 178.671 176.600 -0.007 0.000 0.998 382 E CA 1.512 57.900 56.400 -0.019 0.000 0.806 382 E CB -0.157 29.521 29.700 -0.037 0.000 0.738 382 E HN 0.522 nan 8.360 nan 0.000 0.459 383 R N -0.345 120.148 120.500 -0.011 0.000 2.075 383 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 383 R C 2.250 178.561 176.300 0.019 0.000 1.126 383 R CA 1.889 57.991 56.100 0.003 0.000 0.963 383 R CB -0.282 30.014 30.300 -0.006 0.000 0.858 383 R HN 0.227 nan 8.270 nan 0.000 0.435 384 T N 0.369 114.926 114.554 0.005 0.000 2.746 384 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 384 T C 1.789 176.506 174.700 0.029 0.000 1.039 384 T CA 1.366 63.469 62.100 0.005 0.000 1.142 384 T CB -0.103 68.757 68.868 -0.013 0.000 0.866 384 T HN 0.040 nan 8.240 nan 0.000 0.444 385 V N 1.927 121.855 119.914 0.023 0.000 2.809 385 V HA -0.106 4.014 4.120 -0.000 0.000 0.256 385 V C 2.201 178.316 176.094 0.035 0.000 1.080 385 V CA 1.277 63.593 62.300 0.027 0.000 1.102 385 V CB -0.582 31.252 31.823 0.017 0.000 0.705 385 V HN 0.375 nan 8.190 nan 0.000 0.475 386 D N 0.940 121.362 120.400 0.036 0.000 2.097 386 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 386 D C 2.283 178.620 176.300 0.062 0.000 0.989 386 D CA 1.701 55.725 54.000 0.039 0.000 0.827 386 D CB -0.251 40.571 40.800 0.036 0.000 0.966 386 D HN 0.427 nan 8.370 nan 0.000 0.456 387 A N 0.490 123.370 122.820 0.100 0.000 1.877 387 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 387 A C 2.548 180.208 177.584 0.127 0.000 1.186 387 A CA 1.330 53.463 52.037 0.159 0.000 0.620 387 A CB -0.818 18.365 19.000 0.306 0.000 0.822 387 A HN 0.135 nan 8.150 nan 0.000 0.443 388 V N -0.044 119.930 119.914 0.100 0.000 2.233 388 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 388 V C 3.095 179.223 176.094 0.056 0.000 1.050 388 V CA 2.117 64.462 62.300 0.076 0.000 1.010 388 V CB -1.335 30.521 31.823 0.055 0.000 0.637 388 V HN 0.622 nan 8.190 nan 0.000 0.444 389 A N -0.744 122.102 122.820 0.044 0.000 1.948 389 A HA -0.346 3.974 4.320 -0.000 0.000 0.220 389 A C 2.152 179.754 177.584 0.029 0.000 1.177 389 A CA 2.425 54.481 52.037 0.031 0.000 0.636 389 A CB -0.579 18.436 19.000 0.024 0.000 0.815 389 A HN 0.605 nan 8.150 nan 0.000 0.449 390 Q N -0.359 119.462 119.800 0.035 0.000 1.975 390 Q HA -0.055 4.285 4.340 -0.000 0.000 0.205 390 Q C 2.067 178.080 176.000 0.022 0.000 0.990 390 Q CA 2.489 58.306 55.803 0.024 0.000 0.845 390 Q CB -1.051 27.702 28.738 0.026 0.000 0.913 390 Q HN 0.485 nan 8.270 nan 0.000 0.420 391 G N 0.553 109.373 108.800 0.034 0.000 2.514 391 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 391 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 391 G C 1.197 176.114 174.900 0.028 0.000 1.198 391 G CA 1.115 46.234 45.100 0.032 0.000 0.780 391 G HN 0.402 nan 8.290 nan 0.000 0.565 392 L N 0.508 121.750 121.223 0.032 0.000 2.622 392 L HA 0.073 4.413 4.340 -0.000 0.000 0.233 392 L C 0.866 177.749 176.870 0.021 0.000 1.156 392 L CA 0.380 55.236 54.840 0.027 0.000 0.866 392 L CB -0.972 41.105 42.059 0.029 0.000 0.980 392 L HN 0.472 nan 8.230 nan 0.000 0.448 393 N N 0.419 119.130 118.700 0.019 0.000 2.482 393 N HA -0.184 4.556 4.740 -0.000 0.000 0.288 393 N C -1.361 174.156 175.510 0.013 0.000 1.319 393 N CA 0.206 53.264 53.050 0.014 0.000 0.671 393 N CB -0.604 37.890 38.487 0.011 0.000 0.911 393 N HN -0.013 nan 8.380 nan 0.000 0.531 394 V N 3.192 123.114 119.914 0.013 0.000 2.531 394 V HA 0.402 4.522 4.120 -0.000 0.000 0.301 394 V C 0.339 176.438 176.094 0.008 0.000 1.034 394 V CA -0.936 61.370 62.300 0.011 0.000 0.865 394 V CB 1.823 33.653 31.823 0.013 0.000 0.995 394 V HN 0.678 nan 8.190 nan 0.000 0.424 395 N N 3.467 122.170 118.700 0.006 0.000 3.324 395 N HA 0.172 4.912 4.740 -0.000 0.000 0.302 395 N C -0.546 174.965 175.510 0.003 0.000 1.360 395 N CA -0.034 53.019 53.050 0.004 0.000 1.190 395 N CB 0.413 38.902 38.487 0.003 0.000 1.462 395 N HN 0.776 nan 8.380 nan 0.000 0.532 396 E N 1.652 121.854 120.200 0.003 0.000 2.244 396 E HA 0.447 4.797 4.350 -0.000 0.000 0.260 396 E C -2.545 174.056 176.600 0.000 0.000 0.884 396 E CA -2.003 54.398 56.400 0.002 0.000 0.777 396 E CB 1.653 31.355 29.700 0.002 0.000 1.197 396 E HN 0.207 nan 8.360 nan 0.000 0.416 397 P HA 0.107 nan 4.420 nan 0.000 0.274 397 P C -0.279 177.017 177.300 -0.007 0.000 1.231 397 P CA -0.540 62.558 63.100 -0.004 0.000 0.790 397 P CB 0.937 32.633 31.700 -0.006 0.000 0.951 398 C N 3.378 122.673 119.300 -0.009 0.000 2.555 398 C HA 0.310 4.770 4.460 -0.000 0.000 0.385 398 C C 1.418 176.398 174.990 -0.018 0.000 1.296 398 C CA 0.619 59.629 59.018 -0.013 0.000 1.757 398 C CB -1.641 26.089 27.740 -0.017 0.000 2.445 398 C HN 0.741 nan 8.230 nan 0.000 0.571 399 T N 1.177 115.721 114.554 -0.017 0.000 3.442 399 T HA 0.082 4.432 4.350 -0.000 0.000 0.295 399 T C 0.948 175.635 174.700 -0.021 0.000 1.007 399 T CA 0.285 62.373 62.100 -0.019 0.000 0.962 399 T CB 0.037 68.896 68.868 -0.015 0.000 1.187 399 T HN 0.679 nan 8.240 nan 0.000 0.490 400 T N 0.731 115.270 114.554 -0.024 0.000 3.035 400 T HA 0.217 4.567 4.350 -0.000 0.000 0.268 400 T C 2.020 176.702 174.700 -0.030 0.000 1.109 400 T CA 1.123 63.209 62.100 -0.022 0.000 1.119 400 T CB -0.604 68.252 68.868 -0.019 0.000 0.900 400 T HN 0.642 nan 8.240 nan 0.000 0.503 401 A N -0.094 122.699 122.820 -0.043 0.000 2.209 401 A HA 0.512 4.832 4.320 -0.000 0.000 0.212 401 A C 2.250 179.813 177.584 -0.035 0.000 1.158 401 A CA 1.219 53.225 52.037 -0.050 0.000 0.742 401 A CB -0.489 18.476 19.000 -0.059 0.000 0.790 401 A HN 0.570 nan 8.150 nan 0.000 0.472 402 A N -0.739 122.065 122.820 -0.027 0.000 2.140 402 A HA 0.377 4.697 4.320 -0.000 0.000 0.209 402 A C 0.621 178.194 177.584 -0.018 0.000 1.181 402 A CA -0.066 51.958 52.037 -0.022 0.000 0.824 402 A CB 0.109 19.098 19.000 -0.020 0.000 0.879 402 A HN 0.282 nan 8.150 nan 0.000 0.480 403 I N 2.623 123.184 120.570 -0.015 0.000 2.505 403 I HA 0.142 4.311 4.170 -0.000 0.000 0.287 403 I C -0.042 176.071 176.117 -0.007 0.000 1.104 403 I CA -0.095 61.199 61.300 -0.010 0.000 1.387 403 I CB -0.195 37.801 38.000 -0.007 0.000 1.404 403 I HN 0.172 nan 8.210 nan 0.000 0.528 404 R N 6.134 126.628 120.500 -0.009 0.000 2.543 404 R HA 0.378 4.718 4.340 -0.000 0.000 0.277 404 R C 0.064 176.366 176.300 0.004 0.000 1.074 404 R CA -0.502 55.594 56.100 -0.007 0.000 1.076 404 R CB 0.481 30.774 30.300 -0.012 0.000 0.993 404 R HN 0.492 nan 8.270 nan 0.000 0.459 405 L N 0.188 121.418 121.223 0.012 0.000 2.479 405 L HA 0.188 4.528 4.340 -0.000 0.000 0.249 405 L C 1.109 178.008 176.870 0.050 0.000 1.178 405 L CA -0.515 54.335 54.840 0.017 0.000 0.811 405 L CB 0.302 42.363 42.059 0.003 0.000 1.187 405 L HN 0.539 nan 8.230 nan 0.000 0.480 406 S N 0.136 115.867 115.700 0.052 0.000 2.596 406 S HA 0.234 4.704 4.470 -0.000 0.000 0.298 406 S C 0.963 175.679 174.600 0.193 0.000 1.255 406 S CA 0.624 58.882 58.200 0.096 0.000 1.083 406 S CB -0.418 62.833 63.200 0.084 0.000 0.837 406 S HN 0.946 nan 8.310 nan 0.000 0.499 407 G N 3.415 112.294 108.800 0.131 0.000 2.199 407 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.254 407 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.254 407 G C 0.513 175.439 174.900 0.044 0.000 0.982 407 G CA 0.039 45.166 45.100 0.045 0.000 0.632 407 G HN 1.316 nan 8.290 nan 0.000 0.529 408 G N 0.193 109.076 108.800 0.139 0.000 2.441 408 G HA2 0.517 4.477 3.960 -0.000 0.000 0.243 408 G HA3 0.517 4.477 3.960 -0.000 0.000 0.243 408 G C 0.483 175.361 174.900 -0.036 0.000 1.281 408 G CA -0.216 44.932 45.100 0.080 0.000 0.854 408 G HN 0.704 nan 8.290 nan 0.000 0.560 409 L N 1.664 122.844 121.223 -0.072 0.000 2.417 409 L HA 0.263 4.603 4.340 -0.000 0.000 0.268 409 L C 1.868 178.698 176.870 -0.066 0.000 1.158 409 L CA -0.555 54.215 54.840 -0.117 0.000 0.819 409 L CB 1.178 43.155 42.059 -0.136 0.000 1.112 409 L HN 0.652 nan 8.230 nan 0.000 0.458 410 A N 1.827 124.613 122.820 -0.057 0.000 1.930 410 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 410 A C 1.821 179.386 177.584 -0.033 0.000 1.175 410 A CA 1.227 53.242 52.037 -0.038 0.000 0.627 410 A CB -0.388 18.594 19.000 -0.030 0.000 0.815 410 A HN 0.886 nan 8.150 nan 0.000 0.443 411 E N -0.402 119.781 120.200 -0.029 0.000 2.472 411 E HA 0.339 4.689 4.350 -0.000 0.000 0.200 411 E C 1.195 177.776 176.600 -0.031 0.000 1.046 411 E CA 0.506 56.895 56.400 -0.018 0.000 0.871 411 E CB -0.439 29.262 29.700 0.001 0.000 0.806 411 E HN 0.807 nan 8.360 nan 0.000 0.533 412 G N 0.474 109.243 108.800 -0.053 0.000 2.750 412 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.228 412 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.228 412 G C 0.971 175.794 174.900 -0.128 0.000 1.367 412 G CA 0.038 45.078 45.100 -0.100 0.000 0.871 412 G HN 0.422 nan 8.290 nan 0.000 0.560 413 A N -0.281 122.364 122.820 -0.292 0.000 1.863 413 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 413 A C 1.891 179.426 177.584 -0.081 0.000 1.233 413 A CA 3.188 54.990 52.037 -0.392 0.000 0.655 413 A CB -1.158 17.362 19.000 -0.799 0.000 0.839 413 A HN 2.248 nan 8.150 nan 0.000 0.454 414 Q N -0.785 118.992 119.800 -0.037 0.000 2.283 414 Q HA 0.443 4.783 4.340 -0.000 0.000 0.269 414 Q C 0.346 176.381 176.000 0.059 0.000 1.187 414 Q CA 0.733 56.563 55.803 0.044 0.000 0.922 414 Q CB -0.153 28.609 28.738 0.039 0.000 1.323 414 Q HN 1.118 nan 8.270 nan 0.000 0.432 415 G N 1.768 110.637 108.800 0.115 0.000 3.272 415 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 415 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 415 G C 0.077 175.087 174.900 0.182 0.000 0.952 415 G CA -0.131 45.034 45.100 0.108 0.000 0.833 415 G HN 0.513 nan 8.290 nan 0.000 0.608 416 F N 1.983 121.974 119.950 0.068 0.000 2.293 416 F HA 0.226 4.753 4.527 -0.000 0.000 0.297 416 F C 0.040 175.969 175.800 0.214 0.000 1.089 416 F CA 1.391 59.487 58.000 0.160 0.000 1.377 416 F CB -0.149 38.909 39.000 0.097 0.000 1.051 416 F HN 0.154 nan 8.300 nan 0.000 0.511 417 P HA -0.159 nan 4.420 nan 0.000 0.214 417 P C 1.439 178.753 177.300 0.023 0.000 1.162 417 P CA 1.748 64.925 63.100 0.129 0.000 0.879 417 P CB -0.076 31.698 31.700 0.123 0.000 0.786 418 R N -1.371 119.156 120.500 0.044 0.000 2.105 418 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 418 R C 2.181 178.461 176.300 -0.033 0.000 1.135 418 R CA 1.301 57.405 56.100 0.007 0.000 0.967 418 R CB -0.996 29.323 30.300 0.033 0.000 0.861 418 R HN 0.112 nan 8.270 nan 0.000 0.442 419 F N 0.746 120.598 119.950 -0.163 0.000 2.102 419 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 419 F C 1.508 177.133 175.800 -0.292 0.000 1.105 419 F CA 1.531 59.382 58.000 -0.249 0.000 1.239 419 F CB -0.321 38.453 39.000 -0.377 0.000 0.991 419 F HN -0.041 nan 8.300 nan 0.000 0.474 420 L N 0.011 120.803 121.223 -0.719 0.000 2.056 420 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 420 L C 2.024 178.638 176.870 -0.427 0.000 1.078 420 L CA 1.632 56.038 54.840 -0.723 0.000 0.749 420 L CB -0.936 40.892 42.059 -0.384 0.000 0.901 420 L HN 0.070 nan 8.230 nan 0.000 0.433 421 D N -0.073 120.171 120.400 -0.260 0.000 2.144 421 D HA -0.178 4.461 4.640 -0.000 0.000 0.199 421 D C 2.132 178.322 176.300 -0.183 0.000 0.984 421 D CA 1.093 54.994 54.000 -0.165 0.000 0.834 421 D CB 0.094 40.837 40.800 -0.094 0.000 0.955 421 D HN 0.349 nan 8.370 nan 0.000 0.465 422 E N 0.129 120.194 120.200 -0.225 0.000 2.016 422 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 422 E C 2.163 178.616 176.600 -0.245 0.000 0.985 422 E CA 0.819 57.103 56.400 -0.194 0.000 0.802 422 E CB -0.106 29.503 29.700 -0.151 0.000 0.762 422 E HN 0.211 nan 8.360 nan 0.000 0.448 423 A N 0.934 123.505 122.820 -0.415 0.000 2.019 423 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 423 A C 2.205 179.625 177.584 -0.274 0.000 1.164 423 A CA 1.698 53.495 52.037 -0.399 0.000 0.644 423 A CB -0.518 18.058 19.000 -0.707 0.000 0.805 423 A HN 0.215 nan 8.150 nan 0.000 0.449 424 S N -0.559 114.982 115.700 -0.266 0.000 2.368 424 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 424 S C 2.147 176.685 174.600 -0.105 0.000 1.029 424 S CA 1.327 59.429 58.200 -0.163 0.000 0.988 424 S CB -0.275 62.836 63.200 -0.148 0.000 0.838 424 S HN 0.655 nan 8.310 nan 0.000 0.462 425 R N 0.285 120.718 120.500 -0.112 0.000 2.119 425 R HA 0.132 4.472 4.340 -0.000 0.000 0.222 425 R C 2.476 178.730 176.300 -0.077 0.000 1.088 425 R CA 1.065 57.116 56.100 -0.081 0.000 0.984 425 R CB -0.136 30.116 30.300 -0.079 0.000 0.884 425 R HN 0.318 nan 8.270 nan 0.000 0.447 426 K N -0.189 120.154 120.400 -0.095 0.000 2.155 426 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 426 K C 2.007 178.571 176.600 -0.060 0.000 1.052 426 K CA 1.197 57.431 56.287 -0.088 0.000 0.948 426 K CB -0.051 32.386 32.500 -0.104 0.000 0.728 426 K HN 0.250 nan 8.250 nan 0.000 0.448 427 G N 0.294 109.076 108.800 -0.030 0.000 2.421 427 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 427 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 427 G C 1.511 176.475 174.900 0.108 0.000 1.143 427 G CA 0.753 45.904 45.100 0.084 0.000 0.784 427 G HN 0.337 nan 8.290 nan 0.000 0.541 428 A N 1.098 123.933 122.820 0.025 0.000 1.902 428 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 428 A C 2.227 179.777 177.584 -0.058 0.000 1.181 428 A CA 1.754 53.792 52.037 0.002 0.000 0.623 428 A CB -0.327 18.664 19.000 -0.015 0.000 0.818 428 A HN 0.354 nan 8.150 nan 0.000 0.443 429 K N -0.467 119.889 120.400 -0.072 0.000 2.360 429 K HA 0.025 4.345 4.320 -0.000 0.000 0.201 429 K C 0.967 177.480 176.600 -0.145 0.000 1.046 429 K CA 0.738 56.967 56.287 -0.097 0.000 0.945 429 K CB -0.262 32.181 32.500 -0.094 0.000 0.750 429 K HN 0.456 nan 8.250 nan 0.000 0.464 430 L N -0.079 121.031 121.223 -0.188 0.000 2.611 430 L HA 0.123 4.463 4.340 -0.000 0.000 0.229 430 L C 0.751 177.284 176.870 -0.560 0.000 1.137 430 L CA -0.005 54.643 54.840 -0.320 0.000 0.901 430 L CB 0.166 42.061 42.059 -0.273 0.000 1.098 430 L HN 0.344 nan 8.230 nan 0.000 0.456 431 G N -0.321 108.252 108.800 -0.377 0.000 2.182 431 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 431 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 431 G C -0.184 174.486 174.900 -0.383 0.000 1.042 431 G CA -0.301 44.591 45.100 -0.346 0.000 0.775 431 G HN 0.135 nan 8.290 nan 0.000 0.501 432 F N -0.017 119.932 119.950 -0.001 0.000 2.541 432 F HA 0.533 5.060 4.527 -0.000 0.000 0.331 432 F C 0.501 176.291 175.800 -0.016 0.000 1.057 432 F CA -2.184 55.812 58.000 -0.007 0.000 0.975 432 F CB 1.020 40.011 39.000 -0.014 0.000 1.246 432 F HN 0.019 nan 8.300 nan 0.000 0.484 433 D N 1.220 121.752 120.400 0.219 0.000 2.358 433 D HA 0.178 4.818 4.640 -0.000 0.000 0.258 433 D C 0.942 177.283 176.300 0.069 0.000 1.223 433 D CA 0.255 54.317 54.000 0.103 0.000 0.886 433 D CB 1.550 42.396 40.800 0.077 0.000 1.120 433 D HN 0.674 nan 8.370 nan 0.000 0.482 434 A N 4.285 127.128 122.820 0.038 0.000 1.927 434 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 434 A C 1.852 179.431 177.584 -0.009 0.000 1.185 434 A CA 2.135 54.176 52.037 0.005 0.000 0.639 434 A CB -0.335 18.659 19.000 -0.009 0.000 0.820 434 A HN 0.726 nan 8.150 nan 0.000 0.451 435 D N -1.298 119.104 120.400 0.002 0.000 2.149 435 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 435 D C 1.898 178.197 176.300 -0.001 0.000 0.972 435 D CA 1.400 55.400 54.000 -0.000 0.000 0.835 435 D CB -0.082 40.725 40.800 0.011 0.000 0.966 435 D HN 0.416 nan 8.370 nan 0.000 0.476 436 E N -0.243 119.961 120.200 0.007 0.000 2.031 436 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 436 E C 2.270 178.853 176.600 -0.028 0.000 0.994 436 E CA 1.625 58.023 56.400 -0.004 0.000 0.800 436 E CB -0.320 29.379 29.700 -0.003 0.000 0.752 436 E HN 0.321 nan 8.360 nan 0.000 0.447 437 V N -0.676 119.216 119.914 -0.036 0.000 2.515 437 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 437 V C 2.391 178.440 176.094 -0.074 0.000 1.058 437 V CA 1.989 64.249 62.300 -0.065 0.000 1.064 437 V CB -0.600 31.190 31.823 -0.054 0.000 0.675 437 V HN 0.156 nan 8.190 nan 0.000 0.461 438 R N 0.663 121.119 120.500 -0.073 0.000 2.097 438 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 438 R C 2.692 178.967 176.300 -0.041 0.000 1.135 438 R CA 2.512 58.556 56.100 -0.092 0.000 0.934 438 R CB -0.339 29.922 30.300 -0.065 0.000 0.846 438 R HN 0.504 nan 8.270 nan 0.000 0.431 439 R N 0.136 120.632 120.500 -0.006 0.000 2.139 439 R HA -0.143 4.197 4.340 -0.000 0.000 0.243 439 R C 2.375 178.698 176.300 0.038 0.000 1.145 439 R CA 1.434 57.548 56.100 0.023 0.000 0.976 439 R CB -0.338 29.974 30.300 0.020 0.000 0.866 439 R HN 0.320 nan 8.270 nan 0.000 0.449 440 L N -0.189 121.053 121.223 0.032 0.000 2.156 440 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 440 L C 2.584 179.537 176.870 0.138 0.000 1.095 440 L CA 0.771 55.669 54.840 0.098 0.000 0.770 440 L CB -0.394 41.704 42.059 0.066 0.000 0.914 440 L HN 0.243 nan 8.230 nan 0.000 0.439 441 A N 0.514 123.365 122.820 0.051 0.000 1.898 441 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 441 A C 2.260 179.993 177.584 0.248 0.000 1.181 441 A CA 1.959 54.039 52.037 0.071 0.000 0.620 441 A CB -0.367 18.478 19.000 -0.258 0.000 0.819 441 A HN 0.274 nan 8.150 nan 0.000 0.442 442 K N 0.348 120.880 120.400 0.220 0.000 2.057 442 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 442 K C 1.770 178.546 176.600 0.292 0.000 1.049 442 K CA 1.725 58.244 56.287 0.387 0.000 0.931 442 K CB -0.696 31.963 32.500 0.264 0.000 0.714 442 K HN 0.446 nan 8.250 nan 0.000 0.440 443 L N -0.599 120.699 121.223 0.125 0.000 1.973 443 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 443 L C 1.711 178.532 176.870 -0.082 0.000 1.073 443 L CA 1.632 56.445 54.840 -0.044 0.000 0.746 443 L CB -0.274 41.665 42.059 -0.201 0.000 0.891 443 L HN 0.236 nan 8.230 nan 0.000 0.433 444 Y N 0.259 120.588 120.300 0.050 0.000 2.546 444 Y HA 0.226 4.776 4.550 -0.000 0.000 0.287 444 Y C 1.481 177.186 175.900 -0.324 0.000 1.158 444 Y CA 0.435 58.509 58.100 -0.043 0.000 1.307 444 Y CB -0.513 37.896 38.460 -0.084 0.000 1.036 444 Y HN 0.442 nan 8.280 nan 0.000 0.532 445 G N 0.199 108.805 108.800 -0.325 0.000 2.697 445 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.240 445 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.240 445 G C 1.135 175.900 174.900 -0.227 0.000 1.346 445 G CA 0.232 44.915 45.100 -0.695 0.000 0.887 445 G HN 0.562 nan 8.290 nan 0.000 0.569 446 S N -0.292 115.172 115.700 -0.394 0.000 2.461 446 S HA -0.179 4.291 4.470 -0.000 0.000 0.246 446 S C 1.630 176.163 174.600 -0.112 0.000 1.007 446 S CA 1.836 59.934 58.200 -0.171 0.000 0.976 446 S CB -0.249 62.810 63.200 -0.235 0.000 0.763 446 S HN 0.693 nan 8.310 nan 0.000 0.508 447 N N 1.493 120.115 118.700 -0.129 0.000 2.609 447 N HA 0.022 4.762 4.740 -0.000 0.000 0.190 447 N C 1.428 176.751 175.510 -0.313 0.000 1.157 447 N CA 0.851 53.783 53.050 -0.196 0.000 0.918 447 N CB -0.240 38.258 38.487 0.017 0.000 0.978 447 N HN 0.519 nan 8.380 nan 0.000 0.448 448 V N 0.633 120.454 119.914 -0.156 0.000 2.407 448 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 448 V C 1.738 177.698 176.094 -0.224 0.000 1.055 448 V CA 1.504 63.702 62.300 -0.171 0.000 1.049 448 V CB -0.466 31.320 31.823 -0.062 0.000 0.662 448 V HN 0.195 nan 8.190 nan 0.000 0.455 449 D N -0.117 120.151 120.400 -0.219 0.000 2.116 449 D HA -0.226 4.414 4.640 -0.000 0.000 0.193 449 D C 2.081 178.281 176.300 -0.168 0.000 0.998 449 D CA 2.003 55.883 54.000 -0.200 0.000 0.836 449 D CB -0.571 40.087 40.800 -0.236 0.000 0.951 449 D HN 0.496 nan 8.370 nan 0.000 0.449 450 H N 0.221 119.164 119.070 -0.210 0.000 2.352 450 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 450 H C 2.319 177.526 175.328 -0.203 0.000 1.097 450 H CA 0.668 56.590 56.048 -0.210 0.000 1.311 450 H CB -0.680 28.973 29.762 -0.181 0.000 1.377 450 H HN 0.066 nan 8.280 nan 0.000 0.504 451 V N 0.494 120.236 119.914 -0.287 0.000 2.871 451 V HA -0.094 4.026 4.120 -0.000 0.000 0.256 451 V C 1.939 177.959 176.094 -0.123 0.000 1.082 451 V CA 0.717 62.865 62.300 -0.253 0.000 1.105 451 V CB -0.365 31.089 31.823 -0.614 0.000 0.713 451 V HN 0.118 nan 8.190 nan 0.000 0.473 452 L N 0.775 121.928 121.223 -0.117 0.000 2.313 452 L HA 0.074 4.414 4.340 -0.000 0.000 0.214 452 L C 2.164 179.089 176.870 0.092 0.000 1.119 452 L CA 1.349 56.172 54.840 -0.028 0.000 0.809 452 L CB -1.118 40.927 42.059 -0.023 0.000 0.933 452 L HN 0.403 nan 8.230 nan 0.000 0.449 453 N N -1.408 117.304 118.700 0.021 0.000 2.148 453 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 453 N C 1.892 177.448 175.510 0.076 0.000 1.031 453 N CA 1.198 54.260 53.050 0.020 0.000 0.848 453 N CB -0.379 38.031 38.487 -0.128 0.000 1.005 453 N HN 0.232 nan 8.380 nan 0.000 0.427 454 Y N 1.888 122.231 120.300 0.071 0.000 2.128 454 Y HA -0.092 4.458 4.550 -0.000 0.000 0.284 454 Y C 2.588 178.500 175.900 0.021 0.000 1.154 454 Y CA 1.118 59.239 58.100 0.035 0.000 1.149 454 Y CB -0.842 37.613 38.460 -0.009 0.000 0.976 454 Y HN 0.055 nan 8.280 nan 0.000 0.505 455 A N -0.697 122.220 122.820 0.162 0.000 1.908 455 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 455 A C 2.109 179.869 177.584 0.293 0.000 1.181 455 A CA 1.871 53.950 52.037 0.069 0.000 0.627 455 A CB -1.407 17.483 19.000 -0.185 0.000 0.818 455 A HN 0.578 nan 8.150 nan 0.000 0.445 456 Y N 0.673 121.131 120.300 0.264 0.000 2.070 456 Y HA -0.209 4.341 4.550 -0.000 0.000 0.279 456 Y C 2.264 178.233 175.900 0.116 0.000 1.134 456 Y CA 2.271 60.517 58.100 0.243 0.000 1.113 456 Y CB -0.677 37.867 38.460 0.139 0.000 0.981 456 Y HN 0.454 nan 8.280 nan 0.000 0.487 457 E N -0.608 119.624 120.200 0.053 0.000 2.187 457 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 457 E C 1.489 178.061 176.600 -0.047 0.000 1.004 457 E CA 0.990 57.349 56.400 -0.069 0.000 0.813 457 E CB -0.509 29.224 29.700 0.055 0.000 0.736 457 E HN 0.594 nan 8.360 nan 0.000 0.468 458 G N 1.221 110.033 108.800 0.020 0.000 3.702 458 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.288 458 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.288 458 G C 1.095 175.996 174.900 0.002 0.000 1.193 458 G CA -0.375 44.735 45.100 0.017 0.000 0.952 458 G HN 0.055 nan 8.290 nan 0.000 0.544 459 K N 0.673 121.063 120.400 -0.017 0.000 2.147 459 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 459 K C 1.563 178.169 176.600 0.011 0.000 1.049 459 K CA 1.291 57.579 56.287 0.003 0.000 0.936 459 K CB -0.070 32.413 32.500 -0.029 0.000 0.722 459 K HN 0.443 nan 8.250 nan 0.000 0.446 460 E N 0.958 121.159 120.200 0.003 0.000 2.051 460 E HA -0.149 4.201 4.350 -0.000 0.000 0.189 460 E C 1.505 178.155 176.600 0.084 0.000 0.979 460 E CA 0.809 57.226 56.400 0.028 0.000 0.803 460 E CB 0.193 29.894 29.700 0.002 0.000 0.761 460 E HN 0.282 nan 8.360 nan 0.000 0.451 461 E N 0.929 121.188 120.200 0.099 0.000 2.058 461 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 461 E C 1.859 178.627 176.600 0.281 0.000 0.997 461 E CA 1.378 57.907 56.400 0.215 0.000 0.801 461 E CB -0.561 29.274 29.700 0.225 0.000 0.746 461 E HN 0.379 nan 8.360 nan 0.000 0.450 462 A N 1.133 124.021 122.820 0.113 0.000 1.908 462 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 462 A C 2.178 179.823 177.584 0.103 0.000 1.181 462 A CA 1.667 53.732 52.037 0.046 0.000 0.627 462 A CB -0.430 18.535 19.000 -0.058 0.000 0.818 462 A HN 0.124 nan 8.150 nan 0.000 0.445 463 E N -0.783 119.474 120.200 0.096 0.000 2.051 463 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 463 E C 1.942 178.596 176.600 0.090 0.000 0.991 463 E CA 1.225 57.674 56.400 0.082 0.000 0.799 463 E CB -0.503 29.236 29.700 0.064 0.000 0.748 463 E HN 0.806 nan 8.360 nan 0.000 0.449 464 H N -1.002 118.074 119.070 0.010 0.000 2.457 464 H HA -0.161 4.394 4.556 -0.000 0.000 0.297 464 H C 0.590 175.804 175.328 -0.191 0.000 1.092 464 H CA 1.137 57.129 56.048 -0.094 0.000 1.309 464 H CB 0.125 29.809 29.762 -0.130 0.000 1.382 464 H HN 0.178 nan 8.280 nan 0.000 0.535 465 Y N -0.095 120.289 120.300 0.139 0.000 2.571 465 Y HA 0.227 4.777 4.550 -0.000 0.000 0.275 465 Y C 1.529 177.472 175.900 0.072 0.000 1.179 465 Y CA 0.314 58.481 58.100 0.112 0.000 1.242 465 Y CB 0.315 38.871 38.460 0.161 0.000 1.126 465 Y HN 0.296 nan 8.280 nan 0.000 0.524 466 G N 1.512 110.398 108.800 0.144 0.000 2.421 466 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.300 466 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.300 466 G C -0.678 174.362 174.900 0.235 0.000 0.974 466 G CA 0.842 46.041 45.100 0.165 0.000 1.062 466 G HN 0.319 nan 8.290 nan 0.000 0.514 467 L N -2.817 118.445 121.223 0.066 0.000 2.445 467 L HA 0.771 5.111 4.340 -0.000 0.000 0.262 467 L C -2.215 174.490 176.870 -0.275 0.000 0.974 467 L CA -3.157 51.544 54.840 -0.230 0.000 0.822 467 L CB 1.263 43.114 42.059 -0.347 0.000 1.339 467 L HN -0.100 nan 8.230 nan 0.000 0.409 468 P HA -0.031 nan 4.420 nan 0.000 0.261 468 P C 0.712 177.870 177.300 -0.235 0.000 1.173 468 P CA 0.422 63.378 63.100 -0.240 0.000 0.760 468 P CB 1.008 32.551 31.700 -0.262 0.000 0.783 469 A N 4.235 126.984 122.820 -0.118 0.000 1.927 469 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 469 A C 2.006 179.457 177.584 -0.220 0.000 1.185 469 A CA 1.581 53.557 52.037 -0.102 0.000 0.639 469 A CB -1.233 17.820 19.000 0.088 0.000 0.820 469 A HN 0.477 nan 8.150 nan 0.000 0.451 470 L N -1.296 119.749 121.223 -0.297 0.000 2.191 470 L HA -0.094 4.245 4.340 -0.000 0.000 0.212 470 L C 2.273 178.977 176.870 -0.278 0.000 1.103 470 L CA 1.555 56.164 54.840 -0.384 0.000 0.769 470 L CB -0.861 40.972 42.059 -0.376 0.000 0.908 470 L HN 0.493 nan 8.230 nan 0.000 0.438 471 L N -1.423 119.622 121.223 -0.298 0.000 2.162 471 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 471 L C 2.120 178.749 176.870 -0.403 0.000 1.086 471 L CA 1.262 55.917 54.840 -0.309 0.000 0.778 471 L CB -0.550 41.235 42.059 -0.457 0.000 0.928 471 L HN 0.191 nan 8.230 nan 0.000 0.446 472 L N -0.605 120.341 121.223 -0.462 0.000 2.131 472 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 472 L C 2.132 178.724 176.870 -0.465 0.000 1.092 472 L CA 1.989 56.463 54.840 -0.609 0.000 0.759 472 L CB -1.636 40.112 42.059 -0.518 0.000 0.903 472 L HN 0.420 nan 8.230 nan 0.000 0.435 473 G N -0.531 108.099 108.800 -0.284 0.000 2.402 473 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 473 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 473 G C 1.402 176.203 174.900 -0.166 0.000 1.162 473 G CA 0.482 45.489 45.100 -0.155 0.000 0.777 473 G HN 0.536 nan 8.290 nan 0.000 0.539 474 Q N -0.404 119.310 119.800 -0.144 0.000 2.226 474 Q HA 0.081 4.421 4.340 -0.000 0.000 0.204 474 Q C 2.539 178.585 176.000 0.077 0.000 0.975 474 Q CA 0.595 56.430 55.803 0.053 0.000 0.866 474 Q CB -0.132 28.785 28.738 0.298 0.000 0.915 474 Q HN 0.440 nan 8.270 nan 0.000 0.440 475 L N 0.061 121.085 121.223 -0.332 0.000 2.068 475 L HA -0.168 4.172 4.340 -0.000 0.000 0.204 475 L C 2.419 179.069 176.870 -0.366 0.000 1.076 475 L CA 1.058 55.552 54.840 -0.576 0.000 0.753 475 L CB -0.237 41.247 42.059 -0.960 0.000 0.910 475 L HN 0.209 nan 8.230 nan 0.000 0.439 476 Q N -1.108 118.422 119.800 -0.450 0.000 2.124 476 Q HA -0.259 4.080 4.340 -0.000 0.000 0.202 476 Q C 2.096 177.647 176.000 -0.748 0.000 0.977 476 Q CA 1.809 57.255 55.803 -0.595 0.000 0.850 476 Q CB -0.269 27.958 28.738 -0.852 0.000 0.901 476 Q HN 0.425 nan 8.270 nan 0.000 0.429 477 Y N 0.967 120.843 120.300 -0.706 0.000 2.145 477 Y HA -0.142 4.408 4.550 -0.000 0.000 0.286 477 Y C 2.277 178.108 175.900 -0.116 0.000 1.145 477 Y CA 1.646 59.548 58.100 -0.330 0.000 1.148 477 Y CB -0.760 37.603 38.460 -0.161 0.000 0.981 477 Y HN 0.063 nan 8.280 nan 0.000 0.507 478 G N -0.253 108.523 108.800 -0.040 0.000 2.446 478 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 478 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 478 G C 1.686 176.549 174.900 -0.061 0.000 1.168 478 G CA 2.170 47.283 45.100 0.022 0.000 0.771 478 G HN 0.493 nan 8.290 nan 0.000 0.551 479 V N -1.568 118.293 119.914 -0.088 0.000 2.302 479 V HA 0.052 4.172 4.120 -0.000 0.000 0.243 479 V C 2.239 178.281 176.094 -0.086 0.000 1.036 479 V CA 2.192 64.478 62.300 -0.024 0.000 1.020 479 V CB -0.840 30.973 31.823 -0.017 0.000 0.657 479 V HN 0.384 nan 8.190 nan 0.000 0.453 480 E N -0.168 119.937 120.200 -0.159 0.000 2.285 480 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 480 E C 1.845 178.392 176.600 -0.089 0.000 0.997 480 E CA 1.089 57.430 56.400 -0.099 0.000 0.845 480 E CB 0.081 29.750 29.700 -0.052 0.000 0.782 480 E HN 0.736 nan 8.360 nan 0.000 0.491 481 Q N -0.721 118.946 119.800 -0.221 0.000 2.081 481 Q HA 0.188 4.528 4.340 -0.000 0.000 0.220 481 Q C -0.223 175.685 176.000 -0.153 0.000 0.775 481 Q CA 0.006 55.685 55.803 -0.206 0.000 0.983 481 Q CB 1.410 29.915 28.738 -0.387 0.000 1.188 481 Q HN 0.072 nan 8.270 nan 0.000 0.458 485 A N 3.190 126.005 122.820 -0.009 0.000 2.508 485 A HA 0.690 5.010 4.320 -0.000 0.000 0.250 485 A C 0.525 177.904 177.584 -0.341 0.000 1.208 485 A CA 0.455 52.320 52.037 -0.287 0.000 0.960 485 A CB 0.640 19.424 19.000 -0.361 0.000 1.099 485 A HN 0.680 nan 8.150 nan 0.000 0.542 486 T N -0.310 114.162 114.554 -0.136 0.000 2.903 486 T HA 0.437 4.787 4.350 -0.000 0.000 0.299 486 T C -2.463 172.269 174.700 0.053 0.000 1.093 486 T CA -0.951 61.022 62.100 -0.213 0.000 1.002 486 T CB 2.260 71.067 68.868 -0.102 0.000 1.127 486 T HN -0.173 nan 8.240 nan 0.000 0.488 487 P HA 0.121 nan 4.420 nan 0.000 0.219 487 P C 1.500 179.020 177.300 0.367 0.000 1.150 487 P CA 0.609 63.889 63.100 0.299 0.000 0.814 487 P CB 0.157 32.097 31.700 0.400 0.000 0.787 488 L N -0.600 120.782 121.223 0.265 0.000 2.083 488 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 488 L C 1.950 178.923 176.870 0.172 0.000 1.083 488 L CA 1.405 56.380 54.840 0.224 0.000 0.752 488 L CB -0.972 41.197 42.059 0.184 0.000 0.899 488 L HN -0.029 nan 8.230 nan 0.000 0.433 489 D N -0.160 120.343 120.400 0.171 0.000 2.092 489 D HA -0.243 4.397 4.640 -0.000 0.000 0.193 489 D C 1.893 178.264 176.300 0.118 0.000 0.994 489 D CA 1.458 55.541 54.000 0.137 0.000 0.828 489 D CB -0.275 40.620 40.800 0.157 0.000 0.963 489 D HN 0.205 nan 8.370 nan 0.000 0.450 490 F N 0.272 120.207 119.950 -0.025 0.000 2.084 490 F HA -0.119 4.408 4.527 -0.000 0.000 0.296 490 F C 2.095 177.818 175.800 -0.128 0.000 1.111 490 F CA 1.124 59.046 58.000 -0.129 0.000 1.224 490 F CB -0.380 38.442 39.000 -0.297 0.000 0.991 490 F HN -0.183 nan 8.300 nan 0.000 0.471 491 F N -0.956 119.024 119.950 0.049 0.000 2.293 491 F HA -0.078 4.449 4.527 -0.000 0.000 0.300 491 F C 2.334 177.977 175.800 -0.262 0.000 1.086 491 F CA 1.221 59.162 58.000 -0.099 0.000 1.375 491 F CB -0.797 38.230 39.000 0.045 0.000 1.045 491 F HN -0.026 nan 8.300 nan 0.000 0.516 492 V N -1.135 118.721 119.914 -0.096 0.000 3.212 492 V HA 0.091 4.211 4.120 -0.000 0.000 0.244 492 V C 1.992 177.856 176.094 -0.382 0.000 1.151 492 V CA 0.886 62.957 62.300 -0.382 0.000 1.119 492 V CB 0.180 31.785 31.823 -0.362 0.000 0.838 492 V HN 0.133 nan 8.190 nan 0.000 0.470 493 R N -0.996 119.379 120.500 -0.209 0.000 2.221 493 R HA 0.242 4.582 4.340 -0.000 0.000 0.195 493 R C 2.215 178.428 176.300 -0.145 0.000 0.956 493 R CA 0.055 56.062 56.100 -0.155 0.000 1.064 493 R CB 0.076 30.340 30.300 -0.060 0.000 1.049 493 R HN 0.236 nan 8.270 nan 0.000 0.534 494 R N 0.002 120.394 120.500 -0.180 0.000 2.173 494 R HA 0.057 4.397 4.340 -0.000 0.000 0.208 494 R C 1.669 177.775 176.300 -0.323 0.000 1.035 494 R CA 1.514 57.504 56.100 -0.183 0.000 1.004 494 R CB 0.002 30.232 30.300 -0.115 0.000 0.917 494 R HN 0.312 nan 8.270 nan 0.000 0.462 495 T N -5.121 109.181 114.554 -0.421 0.000 2.989 495 T HA 0.233 4.583 4.350 -0.000 0.000 0.250 495 T C 1.374 175.938 174.700 -0.226 0.000 0.981 495 T CA 0.613 62.491 62.100 -0.371 0.000 0.980 495 T CB 0.686 69.263 68.868 -0.485 0.000 1.133 495 T HN 0.255 nan 8.240 nan 0.000 0.489 496 G N 1.377 110.022 108.800 -0.259 0.000 2.148 496 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.254 496 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.254 496 G C 1.175 175.965 174.900 -0.183 0.000 0.981 496 G CA 0.435 45.383 45.100 -0.252 0.000 0.670 496 G HN 1.112 nan 8.290 nan 0.000 0.528 497 A N -0.296 122.442 122.820 -0.136 0.000 1.940 497 A HA 0.137 4.457 4.320 -0.000 0.000 0.219 497 A C 2.384 179.901 177.584 -0.111 0.000 1.176 497 A CA 2.167 54.188 52.037 -0.027 0.000 0.631 497 A CB -0.285 18.775 19.000 0.099 0.000 0.814 497 A HN 1.321 nan 8.150 nan 0.000 0.446 498 L N -1.431 119.640 121.223 -0.254 0.000 2.043 498 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 498 L C 2.183 178.981 176.870 -0.120 0.000 1.075 498 L CA 2.115 56.803 54.840 -0.254 0.000 0.752 498 L CB -0.341 41.516 42.059 -0.336 0.000 0.891 498 L HN 0.412 nan 8.230 nan 0.000 0.432 499 F N -1.756 118.010 119.950 -0.307 0.000 2.220 499 F HA 0.052 4.579 4.527 -0.000 0.000 0.290 499 F C 1.898 177.299 175.800 -0.664 0.000 1.080 499 F CA 0.561 58.214 58.000 -0.577 0.000 1.318 499 F CB -1.186 37.127 39.000 -1.145 0.000 1.063 499 F HN -0.070 nan 8.300 nan 0.000 0.498 500 F N -0.625 119.421 119.950 0.159 0.000 2.727 500 F HA 0.196 4.723 4.527 -0.000 0.000 0.302 500 F C 0.728 176.578 175.800 0.084 0.000 1.097 500 F CA 0.167 58.237 58.000 0.118 0.000 1.330 500 F CB -0.370 38.674 39.000 0.073 0.000 1.084 500 F HN 0.038 nan 8.300 nan 0.000 0.578 501 N N 0.004 118.790 118.700 0.143 0.000 2.570 501 N HA 0.083 4.823 4.740 -0.000 0.000 0.261 501 N C 1.049 176.583 175.510 0.041 0.000 1.540 501 N CA 0.090 53.209 53.050 0.115 0.000 0.959 501 N CB 0.046 38.616 38.487 0.138 0.000 1.449 501 N HN 0.136 nan 8.380 nan 0.000 0.519 502 I N 0.534 121.096 120.570 -0.012 0.000 2.381 502 I HA -0.292 3.877 4.170 -0.000 0.000 0.255 502 I C 2.099 178.094 176.117 -0.203 0.000 1.140 502 I CA 1.795 63.009 61.300 -0.143 0.000 1.404 502 I CB 0.136 38.066 38.000 -0.117 0.000 1.075 502 I HN 0.408 nan 8.210 nan 0.000 0.433 503 S N 0.266 115.958 115.700 -0.013 0.000 2.428 503 S HA -0.168 4.302 4.470 -0.000 0.000 0.230 503 S C 2.010 176.635 174.600 0.042 0.000 1.014 503 S CA 0.913 59.154 58.200 0.069 0.000 0.957 503 S CB -0.630 62.628 63.200 0.098 0.000 0.784 503 S HN 0.627 nan 8.310 nan 0.000 0.499 504 L N 1.188 122.451 121.223 0.065 0.000 2.056 504 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 504 L C 2.575 179.553 176.870 0.180 0.000 1.078 504 L CA 1.509 56.460 54.840 0.186 0.000 0.749 504 L CB -0.386 41.828 42.059 0.259 0.000 0.901 504 L HN 0.354 nan 8.230 nan 0.000 0.433 505 V N -0.659 119.221 119.914 -0.057 0.000 2.515 505 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 505 V C 2.491 178.384 176.094 -0.334 0.000 1.058 505 V CA 1.661 63.685 62.300 -0.460 0.000 1.064 505 V CB -0.738 30.535 31.823 -0.918 0.000 0.675 505 V HN 0.573 nan 8.190 nan 0.000 0.461 506 H N 0.221 119.188 119.070 -0.172 0.000 2.353 506 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 506 H C 2.407 177.644 175.328 -0.152 0.000 1.090 506 H CA 2.148 58.110 56.048 -0.143 0.000 1.327 506 H CB -0.319 29.381 29.762 -0.104 0.000 1.383 506 H HN 0.584 nan 8.280 nan 0.000 0.508 507 Q N -0.803 118.950 119.800 -0.078 0.000 2.124 507 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 507 Q C 1.137 176.833 176.000 -0.507 0.000 0.977 507 Q CA 1.377 56.944 55.803 -0.392 0.000 0.850 507 Q CB -0.031 28.334 28.738 -0.623 0.000 0.901 507 Q HN 0.552 nan 8.270 nan 0.000 0.429 508 W N 0.560 121.937 121.300 0.127 0.000 2.991 508 W HA 0.158 4.818 4.660 -0.000 0.000 0.391 508 W C 1.514 178.193 176.519 0.267 0.000 1.054 508 W CA -0.594 56.873 57.345 0.204 0.000 1.856 508 W CB 0.514 30.144 29.460 0.284 0.000 1.132 508 W HN 0.066 nan 8.180 nan 0.000 0.601 509 K N 0.146 120.706 120.400 0.267 0.000 2.148 509 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 509 K C 1.356 178.121 176.600 0.275 0.000 1.050 509 K CA 1.493 57.919 56.287 0.233 0.000 0.942 509 K CB -0.078 32.438 32.500 0.026 0.000 0.724 509 K HN 0.064 nan 8.250 nan 0.000 0.446 510 E N 1.475 121.807 120.200 0.219 0.000 2.001 510 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 510 E C 2.149 178.903 176.600 0.256 0.000 0.994 510 E CA 1.690 58.211 56.400 0.202 0.000 0.815 510 E CB -0.390 29.395 29.700 0.141 0.000 0.770 510 E HN 0.396 nan 8.360 nan 0.000 0.453 511 A N 0.118 123.119 122.820 0.302 0.000 1.948 511 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 511 A C 2.456 180.201 177.584 0.268 0.000 1.177 511 A CA 1.830 54.063 52.037 0.327 0.000 0.636 511 A CB -0.831 18.429 19.000 0.435 0.000 0.815 511 A HN 0.199 nan 8.150 nan 0.000 0.449 512 V N -0.262 119.822 119.914 0.283 0.000 2.323 512 V HA -0.210 3.910 4.120 -0.000 0.000 0.244 512 V C 2.533 178.750 176.094 0.205 0.000 1.041 512 V CA 1.819 64.219 62.300 0.167 0.000 1.025 512 V CB -0.671 31.295 31.823 0.238 0.000 0.656 512 V HN 0.575 nan 8.190 nan 0.000 0.451 513 L N -0.496 120.900 121.223 0.288 0.000 2.083 513 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 513 L C 2.801 179.798 176.870 0.211 0.000 1.083 513 L CA 1.310 56.337 54.840 0.311 0.000 0.752 513 L CB -0.613 41.660 42.059 0.356 0.000 0.899 513 L HN 0.227 nan 8.230 nan 0.000 0.433 514 R N 0.352 120.981 120.500 0.216 0.000 2.081 514 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 514 R C 1.062 177.432 176.300 0.117 0.000 1.131 514 R CA 0.932 57.158 56.100 0.210 0.000 0.960 514 R CB -0.435 30.039 30.300 0.290 0.000 0.856 514 R HN 0.369 nan 8.270 nan 0.000 0.436 518 E N 0.590 120.467 120.200 -0.538 0.000 2.076 518 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 518 E C 1.607 177.799 176.600 -0.679 0.000 0.979 518 E CA 0.960 57.087 56.400 -0.456 0.000 0.807 518 E CB -0.047 29.473 29.700 -0.301 0.000 0.761 518 E HN 0.526 nan 8.360 nan 0.000 0.454 519 E N -0.466 119.055 120.200 -1.133 0.000 2.153 519 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 519 E C 1.104 177.115 176.600 -0.982 0.000 0.988 519 E CA 0.739 56.373 56.400 -1.275 0.000 0.811 519 E CB -0.024 28.546 29.700 -1.885 0.000 0.746 519 E HN 0.197 nan 8.360 nan 0.000 0.466 520 F N -0.161 119.384 119.950 -0.675 0.000 2.678 520 F HA 0.187 4.714 4.527 -0.000 0.000 0.305 520 F C 0.634 176.312 175.800 -0.203 0.000 1.090 520 F CA -0.238 57.507 58.000 -0.425 0.000 1.272 520 F CB 0.176 38.919 39.000 -0.428 0.000 1.060 520 F HN -0.294 nan 8.300 nan 0.000 0.576 521 S N 0.287 115.936 115.700 -0.085 0.000 3.697 521 S HA -0.201 4.269 4.470 -0.000 0.000 0.388 521 S C -0.324 174.415 174.600 0.232 0.000 0.941 521 S CA -0.087 58.136 58.200 0.039 0.000 1.247 521 S CB -1.613 61.615 63.200 0.046 0.000 0.904 521 S HN 0.312 nan 8.310 nan 0.000 0.518 522 W N 2.226 123.571 121.300 0.075 0.000 2.202 522 W HA 0.463 5.123 4.660 -0.000 0.000 0.332 522 W C 1.337 177.894 176.519 0.063 0.000 1.263 522 W CA -0.741 56.663 57.345 0.098 0.000 1.223 522 W CB -0.046 29.503 29.460 0.149 0.000 1.128 522 W HN 0.491 nan 8.180 nan 0.000 0.573 523 T N -1.319 113.390 114.554 0.259 0.000 2.814 523 T HA 0.161 4.511 4.350 -0.000 0.000 0.284 523 T C 0.898 175.672 174.700 0.124 0.000 0.998 523 T CA -0.279 61.903 62.100 0.136 0.000 0.935 523 T CB 1.077 69.980 68.868 0.058 0.000 1.167 523 T HN 0.292 nan 8.240 nan 0.000 0.545 524 E N 0.330 120.574 120.200 0.074 0.000 2.106 524 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 524 E C 2.296 178.906 176.600 0.016 0.000 0.984 524 E CA 1.503 57.940 56.400 0.062 0.000 0.806 524 E CB -0.218 29.508 29.700 0.043 0.000 0.750 524 E HN 0.881 nan 8.360 nan 0.000 0.458 525 E N 0.497 120.682 120.200 -0.026 0.000 2.110 525 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 525 E C 1.657 178.148 176.600 -0.183 0.000 0.988 525 E CA 1.222 57.568 56.400 -0.089 0.000 0.804 525 E CB -0.228 29.414 29.700 -0.097 0.000 0.745 525 E HN 0.317 nan 8.360 nan 0.000 0.458 526 E N 1.119 121.201 120.200 -0.197 0.000 2.046 526 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 526 E C 2.121 178.509 176.600 -0.354 0.000 0.982 526 E CA 0.826 56.972 56.400 -0.423 0.000 0.800 526 E CB 0.001 29.479 29.700 -0.370 0.000 0.756 526 E HN 0.183 nan 8.360 nan 0.000 0.449 527 K N 0.308 120.697 120.400 -0.018 0.000 2.026 527 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 527 K C 2.367 179.019 176.600 0.087 0.000 1.048 527 K CA 1.643 58.047 56.287 0.196 0.000 0.929 527 K CB -0.155 32.544 32.500 0.333 0.000 0.713 527 K HN 0.020 nan 8.250 nan 0.000 0.439 528 T N 0.177 114.743 114.554 0.019 0.000 2.777 528 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 528 T C 1.929 176.602 174.700 -0.045 0.000 1.040 528 T CA 1.513 63.618 62.100 0.008 0.000 1.141 528 T CB -0.124 68.742 68.868 -0.003 0.000 0.868 528 T HN 0.318 nan 8.240 nan 0.000 0.444 529 R N -0.892 119.509 120.500 -0.165 0.000 2.070 529 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 529 R C 2.099 178.270 176.300 -0.215 0.000 1.138 529 R CA 1.890 57.839 56.100 -0.252 0.000 0.936 529 R CB -0.655 29.368 30.300 -0.461 0.000 0.839 529 R HN 0.394 nan 8.270 nan 0.000 0.429 530 F N 1.352 121.150 119.950 -0.253 0.000 2.373 530 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 530 F C 2.498 178.268 175.800 -0.050 0.000 1.080 530 F CA 1.442 59.296 58.000 -0.243 0.000 1.417 530 F CB -0.439 38.210 39.000 -0.585 0.000 1.070 530 F HN 0.332 nan 8.300 nan 0.000 0.546 531 Q N -0.026 119.867 119.800 0.155 0.000 2.250 531 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 531 Q C 1.608 177.674 176.000 0.109 0.000 0.941 531 Q CA 1.202 57.101 55.803 0.159 0.000 0.872 531 Q CB -0.093 28.735 28.738 0.149 0.000 0.965 531 Q HN 0.439 nan 8.270 nan 0.000 0.480 532 N N 0.062 118.805 118.700 0.071 0.000 2.216 532 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 532 N C 1.410 176.966 175.510 0.078 0.000 1.017 532 N CA 0.918 54.007 53.050 0.065 0.000 0.861 532 N CB 0.128 38.641 38.487 0.043 0.000 0.986 532 N HN 0.255 nan 8.380 nan 0.000 0.428 533 E N 1.108 121.355 120.200 0.078 0.000 2.038 533 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 533 E C 2.024 178.693 176.600 0.115 0.000 1.000 533 E CA 0.867 57.329 56.400 0.102 0.000 0.803 533 E CB -0.122 29.657 29.700 0.130 0.000 0.750 533 E HN 0.334 nan 8.360 nan 0.000 0.448 534 L N 0.954 122.256 121.223 0.131 0.000 2.027 534 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 534 L C 2.444 179.343 176.870 0.048 0.000 1.074 534 L CA 1.365 56.270 54.840 0.109 0.000 0.745 534 L CB -0.048 42.101 42.059 0.150 0.000 0.898 534 L HN 0.056 nan 8.230 nan 0.000 0.433 535 E N -0.255 119.974 120.200 0.047 0.000 2.085 535 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 535 E C 1.966 178.523 176.600 -0.072 0.000 0.994 535 E CA 2.013 58.414 56.400 0.001 0.000 0.801 535 E CB -0.288 29.425 29.700 0.023 0.000 0.743 535 E HN 0.450 nan 8.360 nan 0.000 0.453 536 T N 1.059 115.603 114.554 -0.016 0.000 2.684 536 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 536 T C 1.466 176.130 174.700 -0.061 0.000 1.036 536 T CA 1.447 63.532 62.100 -0.026 0.000 1.148 536 T CB -0.212 68.752 68.868 0.160 0.000 0.863 536 T HN 0.159 nan 8.240 nan 0.000 0.436 537 E N 1.105 121.318 120.200 0.021 0.000 2.077 537 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 537 E C 2.332 178.932 176.600 -0.000 0.000 0.989 537 E CA 0.633 57.062 56.400 0.048 0.000 0.800 537 E CB -0.552 29.195 29.700 0.080 0.000 0.746 537 E HN 0.450 nan 8.360 nan 0.000 0.452 538 L N 0.594 121.791 121.223 -0.043 0.000 2.127 538 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 538 L C 1.408 178.239 176.870 -0.064 0.000 1.089 538 L CA 1.037 55.850 54.840 -0.045 0.000 0.757 538 L CB -0.166 41.884 42.059 -0.015 0.000 0.899 538 L HN -0.005 nan 8.230 nan 0.000 0.434 542 V N -1.656 118.300 119.914 0.069 0.000 3.048 542 V HA 0.346 4.466 4.120 -0.000 0.000 0.241 542 V C 0.354 176.492 176.094 0.074 0.000 1.129 542 V CA 1.326 63.669 62.300 0.072 0.000 1.128 542 V CB 0.167 32.032 31.823 0.071 0.000 0.849 542 V HN 0.329 nan 8.190 nan 0.000 0.475 543 D N 2.635 123.082 120.400 0.078 0.000 2.373 543 D HA 0.400 5.040 4.640 -0.000 0.000 0.227 543 D C -1.505 174.881 176.300 0.142 0.000 1.091 543 D CA -2.285 51.779 54.000 0.107 0.000 0.840 543 D CB 1.964 42.837 40.800 0.123 0.000 1.060 543 D HN 0.217 nan 8.370 nan 0.000 0.502 544 P HA 0.008 nan 4.420 nan 0.000 0.245 544 P C 0.616 177.983 177.300 0.111 0.000 1.212 544 P CA 0.098 63.264 63.100 0.110 0.000 0.774 544 P CB 0.485 32.233 31.700 0.080 0.000 0.999 545 L N -1.757 119.540 121.223 0.122 0.000 2.616 545 L HA 0.228 4.568 4.340 -0.000 0.000 0.229 545 L C 0.880 177.818 176.870 0.113 0.000 1.110 545 L CA -0.470 54.427 54.840 0.095 0.000 0.884 545 L CB -1.517 40.587 42.059 0.074 0.000 1.115 545 L HN -0.057 nan 8.230 nan 0.000 0.481 546 F N 3.333 123.305 119.950 0.037 0.000 2.538 546 F HA 0.044 4.571 4.527 -0.000 0.000 0.382 546 F C 0.905 176.726 175.800 0.036 0.000 1.069 546 F CA 0.052 58.075 58.000 0.037 0.000 1.138 546 F CB 0.188 39.216 39.000 0.045 0.000 1.068 546 F HN 0.086 nan 8.300 nan 0.000 0.556 547 Q N 6.254 125.696 119.800 -0.597 0.000 2.279 547 Q HA 0.304 4.644 4.340 -0.000 0.000 0.256 547 Q C 0.092 175.628 176.000 -0.774 0.000 0.937 547 Q CA -0.566 54.933 55.803 -0.507 0.000 0.933 547 Q CB 1.847 30.429 28.738 -0.261 0.000 1.189 547 Q HN 0.543 nan 8.270 nan 0.000 0.417 548 V N 1.281 120.915 119.914 -0.466 0.000 3.697 548 V HA 0.105 4.225 4.120 -0.000 0.000 0.285 548 V C 0.830 176.818 176.094 -0.177 0.000 1.041 548 V CA -0.324 61.805 62.300 -0.284 0.000 1.045 548 V CB 0.284 32.066 31.823 -0.069 0.000 1.227 548 V HN 0.894 nan 8.190 nan 0.000 0.448 549 E N 0.000 120.154 120.200 -0.077 0.000 2.725 549 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 549 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 549 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 549 E HN 0.000 nan 8.360 nan 0.000 0.440