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 1lj1_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADNLAEFHVQ NQECDSCHTP DGELSNDSLT YENTQCVSCH GTLAEVAETT DATA SEQUENCE KHEHYNAHAS HFPGEVACTS CHSAHEKSMV YCDSCHSFDF NMPYAKKWLR DATA SEQUENCE DEPTIAELAK DKSERQAALA SAPHDTVDVV VVGSGGAGFS AAISATDSGA DATA SEQUENCE KVILIEKEPV IGGNAKLAAG GMNAAWTDQQ KAKKITDSPE LMFEDTMKGG DATA SEQUENCE QNINDPALVK VLSSHSKDSV DWMTAMGADL TDVGMMGGAS VNRAHRPTGG DATA SEQUENCE AGVGAHVVQV LYDNAVKRNI DLRMNTRGIE VLKDDKGTVK GILVKGMYKG DATA SEQUENCE YYWVKADAVI LATGGFAKNN ERVAKLDPSL KGFISTNQPG AVGDGLDVAE DATA SEQUENCE NAGGALKDMQ YIFAHPTLSV KGGVMVTEAV RGNGAILVNR EGKRFVNEIT DATA SEQUENCE TADKASAAIL AQTGKSAYLI FDDSVRKSLS KIDKYIGLGV APTADSLVKL DATA SEQUENCE GKMEGIDGKA LTETVARYNS LVSSGKDTDF ERPNLPRALN EGNYYAIEVT DATA SEQUENCE PGVHHTMGGV MIDTKAEVMN AKKQVIPGLY GAGEVTGGVH GANRLGGNAI DATA SEQUENCE SDIITFGRLA GEEAAKYS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.746 177.584 0.270 0.000 1.274 1 A CA 0.000 52.180 52.037 0.238 0.000 0.836 1 A CB 0.000 19.155 19.000 0.258 0.000 0.831 2 D N 0.145 120.630 120.400 0.140 0.000 2.360 2 D HA 0.145 4.783 4.640 -0.003 0.000 0.210 2 D C 0.123 176.442 176.300 0.030 0.000 1.047 2 D CA 1.367 55.454 54.000 0.145 0.000 0.854 2 D CB 0.220 41.080 40.800 0.100 0.000 0.936 2 D HN 0.687 nan 8.370 nan 0.000 0.514 3 N N -1.335 117.199 118.700 -0.277 0.000 2.927 3 N HA 0.076 4.814 4.740 -0.003 0.000 0.248 3 N C 0.088 175.070 175.510 -0.881 0.000 1.443 3 N CA -0.715 52.014 53.050 -0.534 0.000 0.870 3 N CB 1.052 39.447 38.487 -0.154 0.000 1.444 3 N HN -0.238 nan 8.380 nan 0.000 0.519 4 L N 0.184 120.997 121.223 -0.683 0.000 2.056 4 L HA 0.206 4.544 4.340 -0.003 0.000 0.207 4 L C 2.183 179.065 176.870 0.019 0.000 1.078 4 L CA 2.428 57.093 54.840 -0.292 0.000 0.749 4 L CB -1.090 40.948 42.059 -0.034 0.000 0.901 4 L HN 0.853 nan 8.230 nan 0.000 0.433 5 A N -0.912 121.826 122.820 -0.138 0.000 1.865 5 A HA -0.292 4.026 4.320 -0.003 0.000 0.217 5 A C 2.329 179.934 177.584 0.035 0.000 1.191 5 A CA 1.950 53.911 52.037 -0.127 0.000 0.623 5 A CB -0.836 17.890 19.000 -0.458 0.000 0.826 5 A HN 0.580 nan 8.150 nan 0.000 0.444 6 E N -1.297 118.910 120.200 0.011 0.000 2.085 6 E HA -0.238 4.110 4.350 -0.003 0.000 0.194 6 E C 1.807 178.443 176.600 0.059 0.000 0.994 6 E CA 1.522 57.948 56.400 0.043 0.000 0.801 6 E CB -0.272 29.446 29.700 0.030 0.000 0.743 6 E HN 0.628 nan 8.360 nan 0.000 0.453 7 F N 0.814 120.732 119.950 -0.053 0.000 2.095 7 F HA -0.240 4.285 4.527 -0.003 0.000 0.298 7 F C 2.038 177.812 175.800 -0.044 0.000 1.104 7 F CA 2.258 60.240 58.000 -0.029 0.000 1.232 7 F CB -0.284 38.708 39.000 -0.013 0.000 0.987 7 F HN 0.125 nan 8.300 nan 0.000 0.475 8 H N -0.670 118.415 119.070 0.026 0.000 2.395 8 H HA -0.069 4.486 4.556 -0.003 0.000 0.299 8 H C 2.330 177.595 175.328 -0.105 0.000 1.070 8 H CA 1.926 57.947 56.048 -0.046 0.000 1.356 8 H CB -0.646 29.154 29.762 0.063 0.000 1.401 8 H HN 0.282 nan 8.280 nan 0.000 0.524 9 V N -0.855 119.088 119.914 0.048 0.000 3.241 9 V HA -0.181 3.937 4.120 -0.003 0.000 0.269 9 V C 1.535 177.603 176.094 -0.045 0.000 1.151 9 V CA 1.226 63.536 62.300 0.018 0.000 1.158 9 V CB -0.482 31.369 31.823 0.047 0.000 0.764 9 V HN 0.364 nan 8.190 nan 0.000 0.508 10 Q N 1.207 120.933 119.800 -0.124 0.000 2.226 10 Q HA -0.111 4.227 4.340 -0.003 0.000 0.204 10 Q C 1.247 177.173 176.000 -0.124 0.000 0.975 10 Q CA 2.067 57.785 55.803 -0.142 0.000 0.866 10 Q CB -0.159 28.439 28.738 -0.234 0.000 0.915 10 Q HN 0.853 nan 8.270 nan 0.000 0.440 11 N N -0.688 117.936 118.700 -0.127 0.000 2.143 11 N HA 0.043 4.781 4.740 -0.003 0.000 0.229 11 N C -1.069 174.417 175.510 -0.040 0.000 1.294 11 N CA -0.126 52.871 53.050 -0.088 0.000 0.883 11 N CB 0.895 39.310 38.487 -0.120 0.000 1.148 11 N HN 0.129 nan 8.380 nan 0.000 0.511 12 Q N -0.768 119.025 119.800 -0.012 0.000 2.435 12 Q HA 0.396 4.734 4.340 -0.003 0.000 0.282 12 Q C -1.454 174.566 176.000 0.033 0.000 1.020 12 Q CA -0.845 54.969 55.803 0.018 0.000 0.820 12 Q CB 1.545 30.308 28.738 0.042 0.000 1.436 12 Q HN -0.214 nan 8.270 nan 0.000 0.395 13 E N 0.465 120.688 120.200 0.037 0.000 2.342 13 E HA 0.181 4.529 4.350 -0.003 0.000 0.257 13 E C 0.786 177.432 176.600 0.077 0.000 1.150 13 E CA -0.194 56.235 56.400 0.048 0.000 0.926 13 E CB 1.052 30.776 29.700 0.040 0.000 1.074 13 E HN 0.845 nan 8.360 nan 0.000 0.449 14 C N 0.445 119.799 119.300 0.091 0.000 2.401 14 C HA -0.200 4.258 4.460 -0.003 0.000 0.276 14 C C 1.446 176.551 174.990 0.192 0.000 1.233 14 C CA 1.249 60.358 59.018 0.152 0.000 1.753 14 C CB -1.219 26.584 27.740 0.105 0.000 2.029 14 C HN 0.716 nan 8.230 nan 0.000 0.478 15 D N 1.740 122.219 120.400 0.131 0.000 2.363 15 D HA -0.046 4.593 4.640 -0.003 0.000 0.226 15 D C 1.817 178.196 176.300 0.131 0.000 1.020 15 D CA 0.871 54.959 54.000 0.148 0.000 0.892 15 D CB -0.408 40.455 40.800 0.105 0.000 0.900 15 D HN 0.651 nan 8.370 nan 0.000 0.531 16 S N -0.819 114.938 115.700 0.095 0.000 2.423 16 S HA -0.150 4.318 4.470 -0.003 0.000 0.231 16 S C 1.713 176.338 174.600 0.041 0.000 1.014 16 S CA 0.399 58.634 58.200 0.059 0.000 0.965 16 S CB -0.500 62.724 63.200 0.041 0.000 0.785 16 S HN 0.467 nan 8.310 nan 0.000 0.495 17 C N 0.495 119.819 119.300 0.041 0.000 2.791 17 C HA 0.419 4.877 4.460 -0.003 0.000 0.288 17 C C 0.931 175.911 174.990 -0.016 0.000 1.271 17 C CA -0.564 58.423 59.018 -0.052 0.000 1.726 17 C CB -0.853 26.775 27.740 -0.186 0.000 2.145 17 C HN 0.575 nan 8.230 nan 0.000 0.572 18 H N 1.022 120.194 119.070 0.170 0.000 2.567 18 H HA 0.314 4.868 4.556 -0.003 0.000 0.345 18 H C 0.267 175.644 175.328 0.081 0.000 1.169 18 H CA 0.337 56.475 56.048 0.149 0.000 1.227 18 H CB 1.406 31.204 29.762 0.059 0.000 1.607 18 H HN 0.239 nan 8.280 nan 0.000 0.534 19 T N -0.408 114.085 114.554 -0.102 0.000 2.795 19 T HA 0.006 4.354 4.350 -0.003 0.000 0.314 19 T C -1.616 172.998 174.700 -0.143 0.000 1.069 19 T CA -1.198 60.605 62.100 -0.496 0.000 1.071 19 T CB 0.492 69.040 68.868 -0.533 0.000 0.988 19 T HN 0.306 nan 8.240 nan 0.000 0.543 20 P HA -0.116 nan 4.420 nan 0.000 0.216 20 P C 1.377 178.645 177.300 -0.053 0.000 1.150 20 P CA 1.334 64.402 63.100 -0.052 0.000 0.837 20 P CB -0.042 31.633 31.700 -0.041 0.000 0.786 21 D N -1.600 118.755 120.400 -0.075 0.000 2.249 21 D HA -0.045 4.593 4.640 -0.003 0.000 0.205 21 D C 1.513 177.773 176.300 -0.066 0.000 0.962 21 D CA 1.474 55.438 54.000 -0.060 0.000 0.860 21 D CB -0.195 40.570 40.800 -0.057 0.000 0.955 21 D HN 0.238 nan 8.370 nan 0.000 0.505 22 G N 0.655 109.412 108.800 -0.072 0.000 2.284 22 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.216 22 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.216 22 G C 0.310 175.174 174.900 -0.060 0.000 1.009 22 G CA 0.497 45.537 45.100 -0.100 0.000 0.625 22 G HN 0.686 nan 8.290 nan 0.000 0.501 23 E N 1.874 122.049 120.200 -0.042 0.000 2.437 23 E HA 0.496 4.845 4.350 -0.003 0.000 0.263 23 E C 0.737 177.356 176.600 0.032 0.000 1.030 23 E CA -0.108 56.287 56.400 -0.008 0.000 0.934 23 E CB 0.750 30.442 29.700 -0.014 0.000 0.943 23 E HN 0.906 nan 8.360 nan 0.000 0.444 24 L N 3.087 124.348 121.223 0.064 0.000 2.453 24 L HA 0.076 4.414 4.340 -0.003 0.000 0.272 24 L C 2.267 179.156 176.870 0.033 0.000 1.182 24 L CA 0.436 55.319 54.840 0.071 0.000 0.858 24 L CB 0.568 42.673 42.059 0.078 0.000 1.120 24 L HN 0.984 nan 8.230 nan 0.000 0.474 25 S N 2.339 118.055 115.700 0.027 0.000 2.359 25 S HA -0.140 4.329 4.470 -0.003 0.000 0.224 25 S C 0.498 175.117 174.600 0.031 0.000 1.035 25 S CA 1.304 59.517 58.200 0.021 0.000 1.018 25 S CB -0.380 62.865 63.200 0.075 0.000 0.876 25 S HN 0.932 nan 8.310 nan 0.000 0.448 26 N N -1.207 117.518 118.700 0.041 0.000 3.373 26 N HA 0.233 4.971 4.740 -0.003 0.000 0.275 26 N C -1.071 174.490 175.510 0.084 0.000 1.489 26 N CA -0.245 52.834 53.050 0.049 0.000 0.872 26 N CB -0.262 38.253 38.487 0.047 0.000 1.555 26 N HN -0.162 nan 8.380 nan 0.000 0.500 27 D N -0.512 119.962 120.400 0.124 0.000 2.312 27 D HA 0.012 4.650 4.640 -0.003 0.000 0.211 27 D C 0.459 176.881 176.300 0.203 0.000 0.964 27 D CA 0.984 55.120 54.000 0.227 0.000 0.877 27 D CB -0.054 40.876 40.800 0.218 0.000 0.924 27 D HN 0.483 nan 8.370 nan 0.000 0.515 28 S N -0.020 115.749 115.700 0.115 0.000 2.528 28 S HA 0.088 4.557 4.470 -0.003 0.000 0.219 28 S C 1.237 175.853 174.600 0.026 0.000 0.985 28 S CA -0.143 58.110 58.200 0.088 0.000 0.914 28 S CB 0.468 63.718 63.200 0.082 0.000 0.776 28 S HN 0.291 nan 8.310 nan 0.000 0.526 29 L N 1.369 122.584 121.223 -0.013 0.000 3.717 29 L HA -0.263 4.075 4.340 -0.003 0.000 0.411 29 L C 1.245 178.114 176.870 -0.002 0.000 1.233 29 L CA 0.191 54.992 54.840 -0.064 0.000 0.917 29 L CB -2.577 39.365 42.059 -0.195 0.000 1.902 29 L HN 0.248 nan 8.230 nan 0.000 0.894 30 T N -1.294 113.285 114.554 0.041 0.000 2.607 30 T HA -0.288 4.061 4.350 -0.003 0.000 0.267 30 T C 1.420 176.151 174.700 0.051 0.000 1.049 30 T CA 2.294 64.425 62.100 0.051 0.000 1.162 30 T CB -0.228 68.683 68.868 0.071 0.000 0.863 30 T HN 0.599 nan 8.240 nan 0.000 0.424 31 Y N 1.985 122.272 120.300 -0.022 0.000 2.128 31 Y HA -0.199 4.350 4.550 -0.003 0.000 0.284 31 Y C 2.386 178.256 175.900 -0.050 0.000 1.154 31 Y CA 1.806 59.890 58.100 -0.025 0.000 1.149 31 Y CB -0.230 38.220 38.460 -0.016 0.000 0.976 31 Y HN 0.216 nan 8.280 nan 0.000 0.505 32 E N 0.231 120.491 120.200 0.101 0.000 2.051 32 E HA -0.208 4.140 4.350 -0.003 0.000 0.192 32 E C 1.961 178.489 176.600 -0.120 0.000 0.991 32 E CA 1.557 57.939 56.400 -0.030 0.000 0.799 32 E CB -0.362 29.294 29.700 -0.072 0.000 0.748 32 E HN 0.480 nan 8.360 nan 0.000 0.449 33 N N -0.132 118.515 118.700 -0.089 0.000 2.244 33 N HA -0.093 4.646 4.740 -0.003 0.000 0.183 33 N C 1.631 177.080 175.510 -0.101 0.000 1.016 33 N CA 1.435 54.438 53.050 -0.078 0.000 0.866 33 N CB -0.187 38.278 38.487 -0.037 0.000 0.980 33 N HN 0.180 nan 8.380 nan 0.000 0.430 34 T N 2.026 116.493 114.554 -0.146 0.000 2.759 34 T HA -0.118 4.230 4.350 -0.003 0.000 0.269 34 T C 1.823 176.399 174.700 -0.206 0.000 1.042 34 T CA 1.052 63.046 62.100 -0.177 0.000 1.140 34 T CB -0.055 68.672 68.868 -0.235 0.000 0.864 34 T HN 0.258 nan 8.240 nan 0.000 0.455 35 Q N 0.653 120.287 119.800 -0.277 0.000 2.119 35 Q HA -0.046 4.293 4.340 -0.003 0.000 0.201 35 Q C 2.815 178.748 176.000 -0.111 0.000 0.972 35 Q CA 1.130 56.806 55.803 -0.213 0.000 0.847 35 Q CB -1.377 27.226 28.738 -0.226 0.000 0.903 35 Q HN 0.648 nan 8.270 nan 0.000 0.433 36 C N 0.152 119.402 119.300 -0.084 0.000 2.413 36 C HA -0.056 4.402 4.460 -0.003 0.000 0.276 36 C C 2.848 177.867 174.990 0.050 0.000 1.236 36 C CA 0.356 59.378 59.018 0.006 0.000 1.735 36 C CB -1.280 26.444 27.740 -0.027 0.000 2.031 36 C HN 0.230 nan 8.230 nan 0.000 0.474 37 V N 2.422 122.330 119.914 -0.010 0.000 2.490 37 V HA -0.197 3.921 4.120 -0.003 0.000 0.250 37 V C 2.793 178.871 176.094 -0.026 0.000 1.061 37 V CA 2.440 64.735 62.300 -0.007 0.000 1.064 37 V CB -0.956 30.850 31.823 -0.027 0.000 0.670 37 V HN 0.800 nan 8.190 nan 0.000 0.461 38 S N -1.240 114.426 115.700 -0.057 0.000 2.419 38 S HA -0.223 4.246 4.470 -0.003 0.000 0.235 38 S C 1.803 176.360 174.600 -0.072 0.000 1.019 38 S CA 1.812 59.973 58.200 -0.066 0.000 0.982 38 S CB -0.738 62.411 63.200 -0.084 0.000 0.789 38 S HN 0.600 nan 8.310 nan 0.000 0.490 39 C N 0.076 119.322 119.300 -0.089 0.000 2.535 39 C HA 0.372 4.831 4.460 -0.003 0.000 0.310 39 C C 2.306 177.138 174.990 -0.264 0.000 1.344 39 C CA -0.104 58.804 59.018 -0.182 0.000 1.831 39 C CB -0.949 26.641 27.740 -0.250 0.000 2.284 39 C HN 0.657 nan 8.230 nan 0.000 0.523 40 H N 0.420 119.463 119.070 -0.044 0.000 2.592 40 H HA 0.305 4.860 4.556 -0.003 0.000 0.265 40 H C 1.409 176.697 175.328 -0.067 0.000 0.955 40 H CA 1.261 57.276 56.048 -0.056 0.000 1.175 40 H CB 0.304 30.021 29.762 -0.076 0.000 1.433 40 H HN 0.570 nan 8.280 nan 0.000 0.537 41 G N 1.020 109.842 108.800 0.037 0.000 2.710 41 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.668 41 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.668 41 G C 0.308 175.208 174.900 -0.000 0.000 1.320 41 G CA -0.291 44.811 45.100 0.003 0.000 0.860 41 G HN 0.387 nan 8.290 nan 0.000 0.538 42 T N -1.537 113.011 114.554 -0.011 0.000 2.701 42 T HA 0.420 4.768 4.350 -0.003 0.000 0.303 42 T C 1.854 176.542 174.700 -0.021 0.000 1.030 42 T CA 0.582 62.676 62.100 -0.010 0.000 1.010 42 T CB 0.857 69.722 68.868 -0.005 0.000 1.007 42 T HN 1.645 nan 8.240 nan 0.000 0.532 43 L N 1.203 122.421 121.223 -0.008 0.000 2.081 43 L HA 0.018 4.356 4.340 -0.003 0.000 0.212 43 L C 2.773 179.638 176.870 -0.009 0.000 1.080 43 L CA 2.387 57.226 54.840 -0.002 0.000 0.754 43 L CB -1.452 40.627 42.059 0.034 0.000 0.893 43 L HN 0.934 nan 8.230 nan 0.000 0.433 44 A N -1.231 121.586 122.820 -0.004 0.000 1.969 44 A HA -0.186 4.132 4.320 -0.003 0.000 0.218 44 A C 2.145 179.715 177.584 -0.024 0.000 1.169 44 A CA 1.585 53.618 52.037 -0.006 0.000 0.635 44 A CB -0.489 18.509 19.000 -0.002 0.000 0.810 44 A HN 0.597 nan 8.150 nan 0.000 0.445 45 E N -0.347 119.834 120.200 -0.032 0.000 2.047 45 E HA -0.107 4.241 4.350 -0.003 0.000 0.191 45 E C 1.949 178.508 176.600 -0.068 0.000 0.987 45 E CA 1.271 57.647 56.400 -0.039 0.000 0.799 45 E CB -0.240 29.443 29.700 -0.029 0.000 0.752 45 E HN 0.379 nan 8.360 nan 0.000 0.449 46 V N 1.516 121.363 119.914 -0.112 0.000 2.407 46 V HA -0.269 3.849 4.120 -0.003 0.000 0.248 46 V C 2.337 178.296 176.094 -0.225 0.000 1.055 46 V CA 1.723 63.886 62.300 -0.228 0.000 1.049 46 V CB -0.774 30.800 31.823 -0.415 0.000 0.662 46 V HN 0.317 nan 8.190 nan 0.000 0.455 47 A N -0.482 122.272 122.820 -0.111 0.000 1.978 47 A HA -0.228 4.090 4.320 -0.003 0.000 0.220 47 A C 2.155 179.725 177.584 -0.023 0.000 1.170 47 A CA 1.632 53.673 52.037 0.008 0.000 0.636 47 A CB -0.418 18.608 19.000 0.043 0.000 0.810 47 A HN 0.496 nan 8.150 nan 0.000 0.448 48 E N -0.372 119.800 120.200 -0.046 0.000 2.265 48 E HA -0.121 4.227 4.350 -0.003 0.000 0.196 48 E C 1.993 178.557 176.600 -0.061 0.000 0.996 48 E CA 1.597 57.968 56.400 -0.049 0.000 0.832 48 E CB -0.465 29.209 29.700 -0.043 0.000 0.756 48 E HN 0.842 nan 8.360 nan 0.000 0.491 49 T N -2.658 111.856 114.554 -0.067 0.000 3.086 49 T HA 0.045 4.393 4.350 -0.003 0.000 0.250 49 T C 1.172 175.831 174.700 -0.069 0.000 1.074 49 T CA 0.665 62.724 62.100 -0.067 0.000 0.988 49 T CB -0.016 68.814 68.868 -0.063 0.000 0.988 49 T HN 0.030 nan 8.240 nan 0.000 0.530 50 T N -1.208 113.315 114.554 -0.051 0.000 3.487 50 T HA 0.421 4.769 4.350 -0.003 0.000 0.287 50 T C -0.221 174.379 174.700 -0.166 0.000 1.004 50 T CA -0.791 61.280 62.100 -0.048 0.000 0.977 50 T CB -0.151 68.826 68.868 0.182 0.000 1.180 50 T HN 0.174 nan 8.240 nan 0.000 0.490 51 K N 2.290 122.558 120.400 -0.219 0.000 2.368 51 K HA 0.319 4.637 4.320 -0.003 0.000 0.282 51 K C 0.032 176.347 176.600 -0.475 0.000 1.035 51 K CA -0.302 55.828 56.287 -0.261 0.000 0.973 51 K CB 0.409 32.803 32.500 -0.177 0.000 0.957 51 K HN 0.459 nan 8.250 nan 0.000 0.474 52 H N 1.435 120.289 119.070 -0.359 0.000 2.710 52 H HA 0.095 4.649 4.556 -0.003 0.000 0.361 52 H C 0.597 175.674 175.328 -0.418 0.000 1.175 52 H CA -0.621 55.135 56.048 -0.487 0.000 1.206 52 H CB 1.703 30.882 29.762 -0.973 0.000 1.750 52 H HN 0.682 nan 8.280 nan 0.000 0.553 53 E N 0.194 120.242 120.200 -0.254 0.000 2.048 53 E HA -0.207 4.141 4.350 -0.003 0.000 0.202 53 E C 0.385 176.677 176.600 -0.514 0.000 1.021 53 E CA 1.487 57.631 56.400 -0.426 0.000 0.825 53 E CB 0.105 29.464 29.700 -0.568 0.000 0.756 53 E HN 0.487 nan 8.360 nan 0.000 0.454 54 H N -2.283 116.765 119.070 -0.038 0.000 2.592 54 H HA 0.156 4.710 4.556 -0.003 0.000 0.279 54 H C -0.652 174.686 175.328 0.017 0.000 1.089 54 H CA 0.101 56.160 56.048 0.018 0.000 1.150 54 H CB 0.203 30.020 29.762 0.091 0.000 1.575 54 H HN 0.207 nan 8.280 nan 0.000 0.547 55 Y N -1.471 118.737 120.300 -0.153 0.000 2.641 55 Y HA 0.448 4.996 4.550 -0.003 0.000 0.333 55 Y C -1.770 174.039 175.900 -0.152 0.000 1.174 55 Y CA -1.381 56.508 58.100 -0.351 0.000 1.057 55 Y CB 1.240 39.111 38.460 -0.982 0.000 1.322 55 Y HN -0.072 nan 8.280 nan 0.000 0.457 56 N N 0.814 119.496 118.700 -0.030 0.000 2.578 56 N HA 0.524 5.263 4.740 -0.003 0.000 0.282 56 N C 0.012 175.558 175.510 0.061 0.000 1.119 56 N CA 0.099 53.172 53.050 0.038 0.000 0.948 56 N CB 2.039 40.517 38.487 -0.016 0.000 1.546 56 N HN 1.035 nan 8.380 nan 0.000 0.525 57 A N 2.054 124.912 122.820 0.064 0.000 1.978 57 A HA -0.169 4.149 4.320 -0.003 0.000 0.220 57 A C 0.969 178.273 177.584 -0.466 0.000 1.170 57 A CA 1.496 53.331 52.037 -0.338 0.000 0.636 57 A CB -0.599 17.891 19.000 -0.849 0.000 0.810 57 A HN 0.852 nan 8.150 nan 0.000 0.448 58 H N -1.565 117.470 119.070 -0.059 0.000 2.517 58 H HA 0.592 5.147 4.556 -0.003 0.000 0.282 58 H C 0.212 175.504 175.328 -0.059 0.000 1.023 58 H CA 0.462 56.473 56.048 -0.062 0.000 1.169 58 H CB 0.311 30.048 29.762 -0.041 0.000 1.454 58 H HN 0.457 nan 8.280 nan 0.000 0.556 59 A N 1.035 123.854 122.820 -0.001 0.000 2.768 59 A HA 0.513 4.831 4.320 -0.003 0.000 0.299 59 A C -0.260 177.293 177.584 -0.052 0.000 1.171 59 A CA -0.483 51.548 52.037 -0.011 0.000 0.759 59 A CB 0.390 19.394 19.000 0.006 0.000 1.267 59 A HN 0.260 nan 8.150 nan 0.000 0.421 60 S N 0.807 116.449 115.700 -0.097 0.000 2.811 60 S HA 0.576 5.044 4.470 -0.003 0.000 0.311 60 S C 0.744 175.298 174.600 -0.077 0.000 1.152 60 S CA 0.118 58.218 58.200 -0.166 0.000 0.864 60 S CB 0.399 63.339 63.200 -0.433 0.000 1.226 60 S HN 1.078 nan 8.310 nan 0.000 0.541 61 H N -0.657 118.452 119.070 0.065 0.000 2.546 61 H HA 0.361 4.915 4.556 -0.003 0.000 0.277 61 H C -0.143 175.342 175.328 0.263 0.000 1.004 61 H CA -0.069 56.066 56.048 0.145 0.000 1.231 61 H CB -0.561 29.296 29.762 0.158 0.000 1.382 61 H HN 0.287 nan 8.280 nan 0.000 0.580 62 F N 3.647 123.499 119.950 -0.163 0.000 2.608 62 F HA 0.154 4.679 4.527 -0.003 0.000 0.380 62 F C -1.512 174.252 175.800 -0.061 0.000 1.083 62 F CA -3.193 54.759 58.000 -0.080 0.000 1.266 62 F CB 0.055 38.970 39.000 -0.141 0.000 1.076 62 F HN 0.219 nan 8.300 nan 0.000 0.574 63 P HA 0.530 nan 4.420 nan 0.000 0.281 63 P C 0.089 177.284 177.300 -0.175 0.000 1.281 63 P CA -0.047 63.030 63.100 -0.039 0.000 0.811 63 P CB 1.500 33.163 31.700 -0.061 0.000 1.154 64 G N 0.593 109.200 108.800 -0.323 0.000 2.725 64 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.220 64 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.220 64 G C -1.025 173.651 174.900 -0.373 0.000 1.357 64 G CA -0.566 44.094 45.100 -0.733 0.000 0.866 64 G HN 0.601 nan 8.290 nan 0.000 0.548 65 E N -0.161 119.839 120.200 -0.333 0.000 2.042 65 E HA 0.426 4.775 4.350 -0.003 0.000 0.260 65 E C 0.177 176.749 176.600 -0.046 0.000 0.975 65 E CA -0.603 55.750 56.400 -0.078 0.000 0.799 65 E CB 1.453 31.178 29.700 0.041 0.000 1.131 65 E HN 0.472 nan 8.360 nan 0.000 0.423 66 V N 2.955 122.853 119.914 -0.026 0.000 2.485 66 V HA 0.057 4.175 4.120 -0.003 0.000 0.287 66 V C 0.708 176.815 176.094 0.021 0.000 1.022 66 V CA -0.087 62.215 62.300 0.003 0.000 1.067 66 V CB 0.408 32.252 31.823 0.035 0.000 0.967 66 V HN 0.668 nan 8.190 nan 0.000 0.479 67 A N 4.782 127.617 122.820 0.026 0.000 2.407 67 A HA 0.155 4.474 4.320 -0.003 0.000 0.248 67 A C 1.395 179.012 177.584 0.055 0.000 1.082 67 A CA -0.099 51.960 52.037 0.036 0.000 0.785 67 A CB 0.151 19.173 19.000 0.036 0.000 1.020 67 A HN 1.050 nan 8.150 nan 0.000 0.489 68 C N 0.475 119.812 119.300 0.062 0.000 2.425 68 C HA -0.110 4.348 4.460 -0.003 0.000 0.277 68 C C 2.702 177.780 174.990 0.146 0.000 1.280 68 C CA 1.425 60.517 59.018 0.122 0.000 1.744 68 C CB -1.772 26.009 27.740 0.068 0.000 1.989 68 C HN 0.961 nan 8.230 nan 0.000 0.491 69 T N -0.692 113.910 114.554 0.081 0.000 3.098 69 T HA -0.072 4.277 4.350 -0.003 0.000 0.266 69 T C 1.501 176.269 174.700 0.113 0.000 1.145 69 T CA 1.339 63.491 62.100 0.086 0.000 1.092 69 T CB -0.487 68.390 68.868 0.015 0.000 0.908 69 T HN 0.512 nan 8.240 nan 0.000 0.526 70 S N 0.401 116.159 115.700 0.097 0.000 2.419 70 S HA -0.068 4.400 4.470 -0.003 0.000 0.235 70 S C 1.896 176.576 174.600 0.133 0.000 1.019 70 S CA 1.169 59.432 58.200 0.106 0.000 0.982 70 S CB -0.399 62.827 63.200 0.044 0.000 0.789 70 S HN 0.787 nan 8.310 nan 0.000 0.490 71 C N -1.060 118.274 119.300 0.056 0.000 3.276 71 C HA 0.267 4.725 4.460 -0.003 0.000 0.512 71 C C 0.440 175.371 174.990 -0.098 0.000 1.376 71 C CA -0.627 58.374 59.018 -0.029 0.000 2.319 71 C CB -0.380 27.243 27.740 -0.195 0.000 3.330 71 C HN 0.501 nan 8.230 nan 0.000 0.596 72 H N 1.934 121.043 119.070 0.064 0.000 2.690 72 H HA 0.385 4.939 4.556 -0.003 0.000 0.289 72 H C -0.079 175.279 175.328 0.049 0.000 1.089 72 H CA 0.299 56.381 56.048 0.056 0.000 1.299 72 H CB 0.887 30.664 29.762 0.026 0.000 1.405 72 H HN 0.269 nan 8.280 nan 0.000 0.463 73 S N 1.187 116.982 115.700 0.158 0.000 2.632 73 S HA 0.317 4.785 4.470 -0.003 0.000 0.267 73 S C 1.303 175.937 174.600 0.057 0.000 1.276 73 S CA -0.150 58.122 58.200 0.120 0.000 0.998 73 S CB 1.677 64.958 63.200 0.136 0.000 0.953 73 S HN 0.798 nan 8.310 nan 0.000 0.547 74 A N 0.949 123.760 122.820 -0.015 0.000 1.901 74 A HA 0.088 4.406 4.320 -0.003 0.000 0.210 74 A C 1.252 178.676 177.584 -0.266 0.000 1.208 74 A CA 0.434 52.353 52.037 -0.196 0.000 0.644 74 A CB -0.433 18.351 19.000 -0.360 0.000 0.863 74 A HN 0.868 nan 8.150 nan 0.000 0.454 75 H N 0.309 119.409 119.070 0.050 0.000 2.520 75 H HA 0.205 4.759 4.556 -0.003 0.000 0.284 75 H C -0.404 174.950 175.328 0.043 0.000 1.037 75 H CA 0.794 56.869 56.048 0.044 0.000 1.168 75 H CB 0.144 29.943 29.762 0.063 0.000 1.497 75 H HN 0.819 nan 8.280 nan 0.000 0.547 76 E N 0.018 120.292 120.200 0.124 0.000 2.430 76 E HA 0.369 4.717 4.350 -0.003 0.000 0.279 76 E C -1.059 175.599 176.600 0.098 0.000 1.003 76 E CA -1.044 55.417 56.400 0.103 0.000 0.801 76 E CB 1.893 31.655 29.700 0.104 0.000 1.313 76 E HN -0.130 nan 8.360 nan 0.000 0.459 77 K N 0.707 121.170 120.400 0.105 0.000 2.380 77 K HA 0.264 4.583 4.320 -0.003 0.000 0.267 77 K C -0.227 176.439 176.600 0.109 0.000 0.990 77 K CA 0.456 56.822 56.287 0.133 0.000 0.946 77 K CB 0.734 33.307 32.500 0.122 0.000 0.937 77 K HN 0.650 nan 8.250 nan 0.000 0.491 78 S N 1.262 117.032 115.700 0.117 0.000 2.697 78 S HA 0.622 5.090 4.470 -0.003 0.000 0.289 78 S C -0.672 173.978 174.600 0.083 0.000 1.149 78 S CA -1.146 57.109 58.200 0.091 0.000 0.850 78 S CB 1.229 64.491 63.200 0.103 0.000 1.151 78 S HN 0.430 nan 8.310 nan 0.000 0.491 79 M N 1.407 121.069 119.600 0.102 0.000 2.508 79 M HA 0.494 4.972 4.480 -0.003 0.000 0.327 79 M C -1.133 175.303 176.300 0.225 0.000 1.160 79 M CA -0.949 54.456 55.300 0.175 0.000 0.980 79 M CB 2.096 34.800 32.600 0.172 0.000 1.693 79 M HN 0.486 nan 8.290 nan 0.000 0.452 80 V N 2.483 122.528 119.914 0.218 0.000 2.432 80 V HA -0.008 4.111 4.120 -0.003 0.000 0.271 80 V C 0.462 176.671 176.094 0.192 0.000 1.046 80 V CA 0.038 62.399 62.300 0.103 0.000 0.945 80 V CB 0.380 32.208 31.823 0.008 0.000 0.992 80 V HN 0.811 nan 8.190 nan 0.000 0.471 81 Y N 3.748 124.074 120.300 0.044 0.000 2.224 81 Y HA -0.239 4.310 4.550 -0.003 0.000 0.289 81 Y C 2.350 178.107 175.900 -0.238 0.000 1.146 81 Y CA 2.224 60.299 58.100 -0.041 0.000 1.182 81 Y CB 0.081 38.606 38.460 0.108 0.000 0.983 81 Y HN 0.696 nan 8.280 nan 0.000 0.524 82 C N 0.321 119.649 119.300 0.048 0.000 2.409 82 C HA -0.194 4.264 4.460 -0.003 0.000 0.284 82 C C 1.985 176.958 174.990 -0.028 0.000 1.354 82 C CA 0.966 60.039 59.018 0.092 0.000 1.787 82 C CB -1.113 26.815 27.740 0.314 0.000 1.900 82 C HN 0.537 nan 8.230 nan 0.000 0.520 83 D N 1.348 121.674 120.400 -0.122 0.000 2.350 83 D HA -0.065 4.573 4.640 -0.003 0.000 0.216 83 D C 2.166 178.136 176.300 -0.549 0.000 0.968 83 D CA 1.403 55.294 54.000 -0.181 0.000 0.894 83 D CB -0.299 40.527 40.800 0.043 0.000 0.909 83 D HN 0.686 nan 8.370 nan 0.000 0.520 84 S N -1.520 113.513 115.700 -1.112 0.000 2.515 84 S HA -0.065 4.403 4.470 -0.003 0.000 0.231 84 S C 1.801 176.063 174.600 -0.563 0.000 0.987 84 S CA 0.299 57.765 58.200 -1.223 0.000 0.936 84 S CB -0.103 62.117 63.200 -1.634 0.000 0.766 84 S HN 0.286 nan 8.310 nan 0.000 0.528 85 C N -0.275 118.749 119.300 -0.459 0.000 3.484 85 C HA 0.438 4.896 4.460 -0.003 0.000 0.543 85 C C 0.664 175.349 174.990 -0.508 0.000 1.395 85 C CA -0.424 58.326 59.018 -0.445 0.000 2.412 85 C CB -0.328 27.100 27.740 -0.520 0.000 3.532 85 C HN 0.583 nan 8.230 nan 0.000 0.584 86 H N -0.087 118.796 119.070 -0.313 0.000 2.737 86 H HA 0.412 4.967 4.556 -0.003 0.000 0.358 86 H C -0.558 174.469 175.328 -0.501 0.000 1.187 86 H CA -0.130 55.605 56.048 -0.522 0.000 1.221 86 H CB 1.362 30.549 29.762 -0.958 0.000 1.799 86 H HN -0.051 nan 8.280 nan 0.000 0.568 87 S N 1.439 116.864 115.700 -0.458 0.000 2.256 87 S HA 0.242 4.710 4.470 -0.003 0.000 0.210 87 S C -0.132 174.188 174.600 -0.467 0.000 1.329 87 S CA -0.506 57.490 58.200 -0.340 0.000 1.267 87 S CB -0.641 62.431 63.200 -0.214 0.000 1.086 87 S HN 0.280 nan 8.310 nan 0.000 0.468 88 F N 1.705 121.369 119.950 -0.475 0.000 2.485 88 F HA 0.145 4.671 4.527 -0.003 0.000 0.327 88 F C 1.146 176.477 175.800 -0.780 0.000 1.203 88 F CA -0.540 56.889 58.000 -0.952 0.000 1.295 88 F CB 0.410 38.350 39.000 -1.766 0.000 1.191 88 F HN 0.138 nan 8.300 nan 0.000 0.588 89 D N 1.954 122.061 120.400 -0.488 0.000 2.393 89 D HA 0.239 4.877 4.640 -0.003 0.000 0.232 89 D C -1.205 175.007 176.300 -0.147 0.000 1.192 89 D CA 0.258 54.135 54.000 -0.205 0.000 0.882 89 D CB -0.398 40.348 40.800 -0.090 0.000 1.038 89 D HN 0.245 nan 8.370 nan 0.000 0.499 90 F N 2.107 122.102 119.950 0.074 0.000 2.551 90 F HA 0.387 4.912 4.527 -0.003 0.000 0.316 90 F C 0.391 176.233 175.800 0.069 0.000 1.089 90 F CA -1.237 56.821 58.000 0.097 0.000 0.915 90 F CB 1.832 40.885 39.000 0.090 0.000 1.186 90 F HN 0.140 nan 8.300 nan 0.000 0.456 91 N N 2.907 121.786 118.700 0.298 0.000 2.757 91 N HA 0.245 4.983 4.740 -0.003 0.000 0.296 91 N C -0.731 174.827 175.510 0.080 0.000 1.874 91 N CA -0.314 52.823 53.050 0.146 0.000 0.885 91 N CB 0.842 39.394 38.487 0.109 0.000 1.242 91 N HN 0.490 nan 8.380 nan 0.000 0.488 92 M N 1.395 121.027 119.600 0.054 0.000 2.219 92 M HA 0.271 4.749 4.480 -0.003 0.000 0.353 92 M C -2.195 174.086 176.300 -0.032 0.000 1.304 92 M CA -1.217 54.085 55.300 0.004 0.000 1.115 92 M CB 0.606 33.166 32.600 -0.067 0.000 1.664 92 M HN 0.076 nan 8.290 nan 0.000 0.459 93 P HA 0.005 nan 4.420 nan 0.000 0.266 93 P C -1.250 175.912 177.300 -0.229 0.000 1.195 93 P CA 0.351 63.258 63.100 -0.322 0.000 0.768 93 P CB 0.064 31.581 31.700 -0.305 0.000 0.838 94 Y N -1.677 118.640 120.300 0.027 0.000 3.389 94 Y HA -0.201 4.348 4.550 -0.003 0.000 0.213 94 Y C 0.880 176.809 175.900 0.048 0.000 1.272 94 Y CA 0.391 58.517 58.100 0.044 0.000 1.444 94 Y CB -2.523 35.971 38.460 0.057 0.000 1.445 94 Y HN 0.423 nan 8.280 nan 0.000 0.583 95 A N 0.871 123.735 122.820 0.073 0.000 2.271 95 A HA 0.785 5.103 4.320 -0.003 0.000 0.288 95 A C 0.521 178.153 177.584 0.078 0.000 1.094 95 A CA -0.012 52.070 52.037 0.074 0.000 0.828 95 A CB 0.971 20.002 19.000 0.052 0.000 1.091 95 A HN 0.412 nan 8.150 nan 0.000 0.493 96 K N 0.294 120.740 120.400 0.077 0.000 2.512 96 K HA 0.566 4.884 4.320 -0.003 0.000 0.263 96 K C -0.764 175.879 176.600 0.073 0.000 0.966 96 K CA -0.942 55.382 56.287 0.062 0.000 0.851 96 K CB 1.451 33.977 32.500 0.044 0.000 1.395 96 K HN 0.548 nan 8.250 nan 0.000 0.440 97 K N 1.720 122.157 120.400 0.062 0.000 2.382 97 K HA -0.025 4.293 4.320 -0.003 0.000 0.275 97 K C -0.594 176.064 176.600 0.097 0.000 1.009 97 K CA -0.628 55.712 56.287 0.089 0.000 0.970 97 K CB 0.534 33.071 32.500 0.061 0.000 0.934 97 K HN 0.648 nan 8.250 nan 0.000 0.479 98 W N 7.197 128.497 121.300 0.001 0.000 2.347 98 W HA 0.173 4.831 4.660 -0.003 0.000 0.333 98 W C -1.469 175.037 176.519 -0.021 0.000 1.383 98 W CA -0.139 57.196 57.345 -0.017 0.000 1.283 98 W CB 0.257 29.695 29.460 -0.036 0.000 1.253 98 W HN 0.438 nan 8.180 nan 0.000 0.563 99 L N 7.736 128.475 121.223 -0.808 0.000 2.580 99 L HA 0.258 4.596 4.340 -0.003 0.000 0.266 99 L C -0.961 175.454 176.870 -0.758 0.000 0.955 99 L CA -0.752 53.749 54.840 -0.565 0.000 0.886 99 L CB 1.827 43.728 42.059 -0.263 0.000 1.263 99 L HN 0.444 nan 8.230 nan 0.000 0.406 100 R N 2.758 122.939 120.500 -0.532 0.000 2.229 100 R HA 0.458 4.796 4.340 -0.003 0.000 0.328 100 R C -1.365 174.837 176.300 -0.164 0.000 1.009 100 R CA -0.055 55.840 56.100 -0.342 0.000 0.864 100 R CB 0.892 31.157 30.300 -0.059 0.000 1.085 100 R HN 0.579 nan 8.270 nan 0.000 0.453 101 D N 2.411 122.718 120.400 -0.154 0.000 2.381 101 D HA 0.098 4.737 4.640 -0.003 0.000 0.245 101 D C -1.523 174.734 176.300 -0.072 0.000 1.297 101 D CA -0.271 53.675 54.000 -0.088 0.000 0.931 101 D CB 0.626 41.375 40.800 -0.085 0.000 1.334 101 D HN 0.611 nan 8.370 nan 0.000 0.535 102 E N 3.319 123.491 120.200 -0.047 0.000 2.134 102 E HA 0.440 4.788 4.350 -0.003 0.000 0.278 102 E C -2.067 174.519 176.600 -0.024 0.000 0.959 102 E CA -2.069 54.310 56.400 -0.035 0.000 0.783 102 E CB 0.904 30.595 29.700 -0.015 0.000 1.095 102 E HN 0.181 nan 8.360 nan 0.000 0.399 103 P HA -0.019 nan 4.420 nan 0.000 0.267 103 P C -0.420 176.875 177.300 -0.009 0.000 1.200 103 P CA -0.109 62.982 63.100 -0.015 0.000 0.772 103 P CB 0.496 32.189 31.700 -0.011 0.000 0.855 104 T N -0.694 113.855 114.554 -0.008 0.000 2.828 104 T HA 0.161 4.510 4.350 -0.003 0.000 0.290 104 T C 1.520 176.218 174.700 -0.004 0.000 1.019 104 T CA -0.702 61.393 62.100 -0.009 0.000 1.031 104 T CB 0.326 69.185 68.868 -0.016 0.000 1.001 104 T HN 0.092 nan 8.240 nan 0.000 0.531 105 I N 1.194 121.761 120.570 -0.006 0.000 2.208 105 I HA -0.176 3.993 4.170 -0.003 0.000 0.245 105 I C 2.950 179.066 176.117 -0.002 0.000 1.097 105 I CA 1.834 63.134 61.300 0.001 0.000 1.363 105 I CB -2.133 35.863 38.000 -0.007 0.000 1.051 105 I HN 0.913 nan 8.210 nan 0.000 0.413 106 A N 0.508 123.320 122.820 -0.013 0.000 1.883 106 A HA -0.232 4.087 4.320 -0.003 0.000 0.217 106 A C 2.247 179.825 177.584 -0.010 0.000 1.186 106 A CA 1.799 53.826 52.037 -0.017 0.000 0.624 106 A CB -0.723 18.263 19.000 -0.024 0.000 0.822 106 A HN 0.484 nan 8.150 nan 0.000 0.444 107 E N -0.164 120.032 120.200 -0.006 0.000 2.204 107 E HA -0.090 4.258 4.350 -0.003 0.000 0.195 107 E C 1.548 178.154 176.600 0.011 0.000 0.990 107 E CA 0.750 57.149 56.400 -0.001 0.000 0.821 107 E CB -0.264 29.434 29.700 -0.003 0.000 0.750 107 E HN 0.619 nan 8.360 nan 0.000 0.477 108 L N 0.349 121.586 121.223 0.025 0.000 2.622 108 L HA -0.034 4.305 4.340 -0.003 0.000 0.233 108 L C 2.221 179.110 176.870 0.031 0.000 1.156 108 L CA 0.048 54.922 54.840 0.058 0.000 0.866 108 L CB -0.361 41.759 42.059 0.102 0.000 0.980 108 L HN 0.163 nan 8.230 nan 0.000 0.448 109 A N 1.553 124.374 122.820 0.001 0.000 1.969 109 A HA -0.211 4.108 4.320 -0.003 0.000 0.218 109 A C 2.265 179.835 177.584 -0.023 0.000 1.169 109 A CA 1.595 53.619 52.037 -0.022 0.000 0.635 109 A CB -0.287 18.698 19.000 -0.024 0.000 0.810 109 A HN 0.560 nan 8.150 nan 0.000 0.445 110 K N -0.285 120.111 120.400 -0.007 0.000 2.442 110 K HA -0.106 4.213 4.320 -0.003 0.000 0.198 110 K C -0.244 176.355 176.600 -0.003 0.000 1.044 110 K CA 1.483 57.767 56.287 -0.005 0.000 0.948 110 K CB -0.188 32.316 32.500 0.006 0.000 0.762 110 K HN 0.188 nan 8.250 nan 0.000 0.472 111 D N 1.045 121.443 120.400 -0.003 0.000 2.434 111 D HA 0.030 4.669 4.640 -0.003 0.000 0.232 111 D C 0.865 177.101 176.300 -0.107 0.000 1.166 111 D CA 0.129 54.120 54.000 -0.014 0.000 0.830 111 D CB 0.617 41.462 40.800 0.075 0.000 0.960 111 D HN 0.150 nan 8.370 nan 0.000 0.497 112 K N 0.775 121.125 120.400 -0.084 0.000 2.020 112 K HA -0.115 4.203 4.320 -0.003 0.000 0.212 112 K C 0.753 177.291 176.600 -0.103 0.000 1.050 112 K CA 0.730 56.957 56.287 -0.100 0.000 0.929 112 K CB -0.112 32.347 32.500 -0.069 0.000 0.714 112 K HN 0.090 nan 8.250 nan 0.000 0.443 113 S N -0.134 115.526 115.700 -0.066 0.000 2.505 113 S HA 0.163 4.631 4.470 -0.003 0.000 0.276 113 S C 0.409 174.977 174.600 -0.053 0.000 1.274 113 S CA 0.437 58.606 58.200 -0.051 0.000 1.053 113 S CB 0.757 63.942 63.200 -0.025 0.000 0.919 113 S HN 0.472 nan 8.310 nan 0.000 0.490 114 E N 2.927 123.092 120.200 -0.058 0.000 3.609 114 E HA -0.211 4.138 4.350 -0.003 0.000 0.133 114 E C 1.336 177.837 176.600 -0.164 0.000 0.731 114 E CA 0.535 56.910 56.400 -0.041 0.000 2.973 114 E CB -1.236 28.482 29.700 0.029 0.000 1.282 114 E HN 0.755 nan 8.360 nan 0.000 0.735 115 R N 0.892 121.186 120.500 -0.344 0.000 2.073 115 R HA -0.001 4.337 4.340 -0.003 0.000 0.229 115 R C 2.367 178.541 176.300 -0.211 0.000 1.120 115 R CA 1.738 57.573 56.100 -0.441 0.000 0.967 115 R CB -0.166 29.832 30.300 -0.502 0.000 0.862 115 R HN 0.268 nan 8.270 nan 0.000 0.436 116 Q N 0.018 119.729 119.800 -0.149 0.000 2.084 116 Q HA -0.091 4.247 4.340 -0.003 0.000 0.202 116 Q C 2.121 178.088 176.000 -0.055 0.000 0.978 116 Q CA 1.649 57.392 55.803 -0.099 0.000 0.844 116 Q CB -0.048 28.643 28.738 -0.078 0.000 0.898 116 Q HN 0.358 nan 8.270 nan 0.000 0.426 117 A N 0.563 123.366 122.820 -0.027 0.000 1.930 117 A HA -0.096 4.222 4.320 -0.003 0.000 0.217 117 A C 2.199 179.823 177.584 0.067 0.000 1.175 117 A CA 1.489 53.539 52.037 0.022 0.000 0.627 117 A CB -0.685 18.336 19.000 0.035 0.000 0.815 117 A HN 0.412 nan 8.150 nan 0.000 0.443 118 A N -0.242 122.620 122.820 0.070 0.000 1.898 118 A HA 0.024 4.342 4.320 -0.003 0.000 0.216 118 A C 2.090 179.805 177.584 0.218 0.000 1.181 118 A CA 1.330 53.481 52.037 0.190 0.000 0.620 118 A CB -0.537 18.599 19.000 0.228 0.000 0.819 118 A HN 0.456 nan 8.150 nan 0.000 0.442 119 L N -0.880 120.344 121.223 0.002 0.000 2.201 119 L HA -0.138 4.200 4.340 -0.003 0.000 0.212 119 L C 2.854 179.656 176.870 -0.114 0.000 1.105 119 L CA 0.819 55.518 54.840 -0.235 0.000 0.775 119 L CB -0.376 41.501 42.059 -0.304 0.000 0.913 119 L HN 0.452 nan 8.230 nan 0.000 0.440 120 A N -1.000 121.826 122.820 0.009 0.000 2.119 120 A HA 0.031 4.349 4.320 -0.003 0.000 0.216 120 A C 1.437 179.110 177.584 0.148 0.000 1.152 120 A CA 0.296 52.365 52.037 0.052 0.000 0.708 120 A CB -0.138 18.879 19.000 0.028 0.000 0.805 120 A HN 0.327 nan 8.150 nan 0.000 0.460 121 S N -0.311 115.528 115.700 0.232 0.000 2.624 121 S HA 0.546 5.014 4.470 -0.003 0.000 0.263 121 S C 0.627 175.453 174.600 0.376 0.000 1.287 121 S CA -0.216 58.137 58.200 0.255 0.000 0.990 121 S CB 0.919 64.267 63.200 0.246 0.000 0.950 121 S HN 0.704 nan 8.310 nan 0.000 0.561 122 A N 2.545 125.491 122.820 0.211 0.000 2.466 122 A HA 0.424 4.742 4.320 -0.003 0.000 0.238 122 A C -2.134 175.405 177.584 -0.075 0.000 1.074 122 A CA -1.081 51.031 52.037 0.124 0.000 0.774 122 A CB -0.762 18.248 19.000 0.018 0.000 1.015 122 A HN 0.555 nan 8.150 nan 0.000 0.498 123 P HA -0.000 nan 4.420 nan 0.000 0.271 123 P C 0.330 177.362 177.300 -0.447 0.000 1.218 123 P CA 0.130 62.546 63.100 -1.140 0.000 0.780 123 P CB 0.442 31.308 31.700 -1.391 0.000 0.901 124 H N 1.503 120.349 119.070 -0.373 0.000 2.470 124 H HA 0.027 4.581 4.556 -0.003 0.000 0.289 124 H C -0.481 174.738 175.328 -0.181 0.000 1.033 124 H CA 1.149 57.072 56.048 -0.208 0.000 1.331 124 H CB 0.457 30.097 29.762 -0.203 0.000 1.414 124 H HN 0.468 nan 8.280 nan 0.000 0.545 125 D N -0.934 119.443 120.400 -0.038 0.000 2.661 125 D HA 0.260 4.898 4.640 -0.003 0.000 0.228 125 D C -1.082 175.162 176.300 -0.092 0.000 1.183 125 D CA -0.503 53.473 54.000 -0.040 0.000 0.844 125 D CB 2.302 43.147 40.800 0.075 0.000 1.555 125 D HN -0.128 nan 8.370 nan 0.000 0.453 126 T N 0.886 115.401 114.554 -0.065 0.000 2.892 126 T HA 0.591 4.940 4.350 -0.003 0.000 0.311 126 T C -0.351 174.347 174.700 -0.002 0.000 1.033 126 T CA -0.597 61.475 62.100 -0.045 0.000 0.991 126 T CB 0.666 69.503 68.868 -0.051 0.000 0.981 126 T HN 0.338 nan 8.240 nan 0.000 0.457 127 V N 0.480 120.409 119.914 0.024 0.000 3.119 127 V HA 0.667 4.785 4.120 -0.003 0.000 0.311 127 V C -0.049 176.077 176.094 0.054 0.000 1.259 127 V CA -0.804 61.518 62.300 0.037 0.000 1.067 127 V CB 1.828 33.679 31.823 0.045 0.000 1.123 127 V HN 0.459 nan 8.190 nan 0.000 0.463 128 D N -0.001 120.432 120.400 0.055 0.000 2.197 128 D HA 0.193 4.831 4.640 -0.003 0.000 0.212 128 D C 0.353 176.708 176.300 0.091 0.000 0.963 128 D CA 1.462 55.505 54.000 0.070 0.000 0.864 128 D CB 0.662 41.498 40.800 0.059 0.000 1.009 128 D HN 0.382 nan 8.370 nan 0.000 0.479 129 V N 1.211 121.171 119.914 0.076 0.000 2.760 129 V HA 0.302 4.421 4.120 -0.003 0.000 0.309 129 V C -0.357 175.778 176.094 0.069 0.000 1.077 129 V CA -0.858 61.490 62.300 0.080 0.000 0.910 129 V CB 2.989 34.844 31.823 0.054 0.000 1.008 129 V HN -0.239 nan 8.190 nan 0.000 0.424 130 V N 4.728 124.688 119.914 0.076 0.000 2.398 130 V HA 0.506 4.625 4.120 -0.003 0.000 0.286 130 V C -0.248 175.874 176.094 0.048 0.000 1.026 130 V CA -0.573 61.764 62.300 0.062 0.000 0.868 130 V CB 1.985 33.850 31.823 0.070 0.000 0.982 130 V HN 0.621 nan 8.190 nan 0.000 0.443 131 V N 5.763 125.693 119.914 0.027 0.000 2.398 131 V HA 0.386 4.504 4.120 -0.003 0.000 0.286 131 V C -0.104 175.986 176.094 -0.007 0.000 1.026 131 V CA -0.575 61.732 62.300 0.012 0.000 0.868 131 V CB 1.872 33.691 31.823 -0.006 0.000 0.982 131 V HN 0.613 nan 8.190 nan 0.000 0.443 132 V N 4.226 124.141 119.914 0.002 0.000 2.333 132 V HA 0.874 4.992 4.120 -0.003 0.000 0.274 132 V C 0.589 176.671 176.094 -0.019 0.000 1.028 132 V CA 0.255 62.550 62.300 -0.008 0.000 0.851 132 V CB 0.514 32.341 31.823 0.006 0.000 1.000 132 V HN 1.254 nan 8.190 nan 0.000 0.456 133 G N 3.550 112.322 108.800 -0.046 0.000 3.101 133 G HA2 0.044 4.002 3.960 -0.003 0.000 0.672 133 G HA3 0.044 4.002 3.960 -0.003 0.000 0.672 133 G C -0.156 174.672 174.900 -0.120 0.000 1.331 133 G CA -0.287 44.783 45.100 -0.051 0.000 0.925 133 G HN 1.181 nan 8.290 nan 0.000 0.596 134 S N 1.217 116.838 115.700 -0.132 0.000 2.506 134 S HA 0.617 5.085 4.470 -0.003 0.000 0.245 134 S C 1.236 175.849 174.600 0.021 0.000 1.088 134 S CA 0.644 58.683 58.200 -0.268 0.000 1.099 134 S CB 0.576 63.592 63.200 -0.307 0.000 0.805 134 S HN 1.760 nan 8.310 nan 0.000 0.461 135 G N 0.965 109.805 108.800 0.066 0.000 2.509 135 G HA2 0.502 4.460 3.960 -0.003 0.000 0.269 135 G HA3 0.502 4.460 3.960 -0.003 0.000 0.269 135 G C 0.989 176.042 174.900 0.254 0.000 1.416 135 G CA -0.331 44.861 45.100 0.154 0.000 1.052 135 G HN 0.413 nan 8.290 nan 0.000 0.542 136 G N -0.391 108.531 108.800 0.204 0.000 2.418 136 G HA2 0.078 4.037 3.960 -0.003 0.000 0.217 136 G HA3 0.078 4.037 3.960 -0.003 0.000 0.217 136 G C 1.933 176.969 174.900 0.228 0.000 1.158 136 G CA 1.796 47.027 45.100 0.219 0.000 0.771 136 G HN 0.873 nan 8.290 nan 0.000 0.545 137 A N 0.763 123.690 122.820 0.178 0.000 1.898 137 A HA 0.209 4.528 4.320 -0.003 0.000 0.216 137 A C 2.672 180.347 177.584 0.152 0.000 1.181 137 A CA 2.029 54.167 52.037 0.169 0.000 0.620 137 A CB -0.927 18.155 19.000 0.137 0.000 0.819 137 A HN 0.486 nan 8.150 nan 0.000 0.442 138 G N -1.583 107.278 108.800 0.103 0.000 2.403 138 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.216 138 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.216 138 G C 1.341 176.257 174.900 0.028 0.000 1.154 138 G CA 0.858 45.972 45.100 0.024 0.000 0.784 138 G HN 0.379 nan 8.290 nan 0.000 0.538 139 F N 1.977 121.984 119.950 0.094 0.000 2.134 139 F HA -0.057 4.468 4.527 -0.003 0.000 0.299 139 F C 3.101 178.981 175.800 0.133 0.000 1.097 139 F CA 1.542 59.599 58.000 0.094 0.000 1.264 139 F CB -0.329 38.718 39.000 0.078 0.000 1.001 139 F HN 0.075 nan 8.300 nan 0.000 0.479 140 S N -0.134 115.791 115.700 0.375 0.000 2.368 140 S HA -0.202 4.266 4.470 -0.003 0.000 0.225 140 S C 2.328 177.143 174.600 0.358 0.000 1.030 140 S CA 1.074 59.547 58.200 0.455 0.000 0.999 140 S CB -0.727 62.750 63.200 0.461 0.000 0.844 140 S HN 0.379 nan 8.310 nan 0.000 0.459 141 A N 1.429 124.374 122.820 0.208 0.000 1.930 141 A HA 0.214 4.532 4.320 -0.003 0.000 0.217 141 A C 2.336 179.985 177.584 0.109 0.000 1.175 141 A CA 1.520 53.627 52.037 0.117 0.000 0.627 141 A CB -0.974 18.066 19.000 0.067 0.000 0.815 141 A HN 0.499 nan 8.150 nan 0.000 0.443 142 A N 0.079 122.970 122.820 0.118 0.000 1.877 142 A HA -0.071 4.247 4.320 -0.003 0.000 0.216 142 A C 2.117 179.780 177.584 0.132 0.000 1.186 142 A CA 1.535 53.630 52.037 0.096 0.000 0.620 142 A CB -0.589 18.453 19.000 0.070 0.000 0.822 142 A HN 0.480 nan 8.150 nan 0.000 0.443 143 I N 0.463 121.151 120.570 0.197 0.000 2.142 143 I HA -0.256 3.912 4.170 -0.003 0.000 0.240 143 I C 2.981 179.243 176.117 0.241 0.000 1.078 143 I CA 1.717 63.139 61.300 0.203 0.000 1.343 143 I CB -0.298 37.826 38.000 0.207 0.000 1.046 143 I HN 0.515 nan 8.210 nan 0.000 0.405 144 S N 1.256 117.144 115.700 0.313 0.000 2.382 144 S HA -0.139 4.330 4.470 -0.003 0.000 0.228 144 S C 2.212 176.867 174.600 0.093 0.000 1.027 144 S CA 0.903 59.229 58.200 0.209 0.000 0.991 144 S CB -0.552 62.681 63.200 0.055 0.000 0.823 144 S HN 0.390 nan 8.310 nan 0.000 0.469 145 A N 1.637 124.495 122.820 0.065 0.000 1.898 145 A HA 0.002 4.321 4.320 -0.003 0.000 0.216 145 A C 2.439 180.052 177.584 0.048 0.000 1.181 145 A CA 2.026 54.083 52.037 0.032 0.000 0.620 145 A CB -1.705 17.305 19.000 0.017 0.000 0.819 145 A HN 0.572 nan 8.150 nan 0.000 0.442 146 T N 0.520 115.114 114.554 0.066 0.000 2.684 146 T HA -0.144 4.204 4.350 -0.003 0.000 0.267 146 T C 1.349 176.084 174.700 0.058 0.000 1.036 146 T CA 1.750 63.886 62.100 0.059 0.000 1.148 146 T CB -0.473 68.433 68.868 0.062 0.000 0.863 146 T HN 0.469 nan 8.240 nan 0.000 0.436 147 D N 0.809 121.257 120.400 0.080 0.000 2.350 147 D HA 0.041 4.679 4.640 -0.003 0.000 0.216 147 D C 1.791 178.126 176.300 0.057 0.000 0.968 147 D CA 0.466 54.512 54.000 0.077 0.000 0.894 147 D CB -0.227 40.645 40.800 0.120 0.000 0.909 147 D HN 0.229 nan 8.370 nan 0.000 0.520 148 S N -1.068 114.660 115.700 0.046 0.000 2.631 148 S HA 0.293 4.761 4.470 -0.003 0.000 0.217 148 S C 1.558 176.173 174.600 0.025 0.000 0.958 148 S CA 0.472 58.689 58.200 0.028 0.000 0.920 148 S CB 0.477 63.686 63.200 0.015 0.000 0.776 148 S HN 0.440 nan 8.310 nan 0.000 0.517 149 G N 0.939 109.756 108.800 0.029 0.000 2.176 149 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.232 149 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.232 149 G C 0.180 175.095 174.900 0.025 0.000 0.986 149 G CA -0.101 45.013 45.100 0.024 0.000 0.643 149 G HN 0.800 nan 8.290 nan 0.000 0.522 150 A N -0.261 122.576 122.820 0.029 0.000 2.322 150 A HA 0.749 5.067 4.320 -0.003 0.000 0.269 150 A C 0.340 177.944 177.584 0.033 0.000 1.094 150 A CA 0.524 52.581 52.037 0.032 0.000 0.807 150 A CB 0.811 19.831 19.000 0.034 0.000 1.047 150 A HN 0.832 nan 8.150 nan 0.000 0.487 151 K N 1.418 121.838 120.400 0.034 0.000 2.234 151 K HA 0.537 4.856 4.320 -0.003 0.000 0.277 151 K C -1.191 175.433 176.600 0.039 0.000 1.038 151 K CA -0.028 56.279 56.287 0.033 0.000 0.888 151 K CB 0.770 33.287 32.500 0.028 0.000 1.091 151 K HN 0.364 nan 8.250 nan 0.000 0.467 152 V N 5.703 125.641 119.914 0.040 0.000 2.815 152 V HA 0.551 4.669 4.120 -0.003 0.000 0.314 152 V C -0.211 175.908 176.094 0.042 0.000 1.064 152 V CA -0.916 61.409 62.300 0.042 0.000 0.952 152 V CB 1.790 33.637 31.823 0.040 0.000 1.020 152 V HN 0.705 nan 8.190 nan 0.000 0.439 153 I N 3.882 124.479 120.570 0.045 0.000 2.436 153 I HA 0.427 4.596 4.170 -0.003 0.000 0.289 153 I C -1.144 174.988 176.117 0.026 0.000 1.010 153 I CA -0.637 60.690 61.300 0.046 0.000 1.098 153 I CB 1.878 39.919 38.000 0.070 0.000 1.266 153 I HN 0.391 nan 8.210 nan 0.000 0.434 154 L N 9.027 130.253 121.223 0.004 0.000 2.298 154 L HA 0.650 4.988 4.340 -0.003 0.000 0.284 154 L C -0.534 176.311 176.870 -0.042 0.000 1.013 154 L CA -0.239 54.573 54.840 -0.047 0.000 0.824 154 L CB 0.988 42.978 42.059 -0.116 0.000 1.221 154 L HN 0.487 nan 8.230 nan 0.000 0.418 155 I N 1.352 121.899 120.570 -0.038 0.000 2.648 155 I HA 0.853 5.021 4.170 -0.003 0.000 0.304 155 I C -0.911 175.183 176.117 -0.040 0.000 1.009 155 I CA -0.703 60.585 61.300 -0.020 0.000 1.114 155 I CB 2.080 40.077 38.000 -0.005 0.000 1.293 155 I HN 0.650 nan 8.210 nan 0.000 0.449 156 E N 3.838 124.027 120.200 -0.018 0.000 2.260 156 E HA 0.258 4.606 4.350 -0.003 0.000 0.266 156 E C -0.037 176.569 176.600 0.009 0.000 0.887 156 E CA -0.858 55.533 56.400 -0.015 0.000 0.777 156 E CB 1.910 31.599 29.700 -0.019 0.000 1.205 156 E HN 0.753 nan 8.360 nan 0.000 0.414 157 K N 2.997 123.404 120.400 0.011 0.000 2.155 157 K HA 0.067 4.385 4.320 -0.003 0.000 0.203 157 K C 0.299 176.926 176.600 0.046 0.000 1.052 157 K CA 0.534 56.831 56.287 0.018 0.000 0.948 157 K CB 0.096 32.603 32.500 0.013 0.000 0.728 157 K HN 0.343 nan 8.250 nan 0.000 0.448 158 E N 1.333 121.573 120.200 0.066 0.000 2.369 158 E HA 0.049 4.398 4.350 -0.003 0.000 0.255 158 E C -1.765 174.883 176.600 0.080 0.000 1.172 158 E CA -2.076 54.390 56.400 0.110 0.000 0.932 158 E CB 0.428 30.199 29.700 0.118 0.000 1.040 158 E HN 0.057 nan 8.360 nan 0.000 0.454 159 P HA -0.015 nan 4.420 nan 0.000 0.231 159 P C 0.429 177.711 177.300 -0.031 0.000 1.168 159 P CA 0.610 63.743 63.100 0.055 0.000 0.779 159 P CB 0.273 32.026 31.700 0.089 0.000 0.844 160 V N -2.025 117.813 119.914 -0.126 0.000 2.769 160 V HA 0.539 4.657 4.120 -0.003 0.000 0.312 160 V C 0.434 176.446 176.094 -0.135 0.000 1.061 160 V CA -1.863 60.331 62.300 -0.177 0.000 0.931 160 V CB 1.920 33.531 31.823 -0.353 0.000 1.010 160 V HN -0.021 nan 8.190 nan 0.000 0.433 161 I N 1.024 121.537 120.570 -0.096 0.000 3.079 161 I HA 0.806 4.975 4.170 -0.003 0.000 0.295 161 I C 1.274 177.357 176.117 -0.057 0.000 1.094 161 I CA 0.462 61.762 61.300 -0.001 0.000 1.295 161 I CB 0.826 38.919 38.000 0.155 0.000 1.443 161 I HN 1.365 nan 8.210 nan 0.000 0.607 162 G N 1.120 109.967 108.800 0.079 0.000 2.234 162 G HA2 -0.050 3.908 3.960 -0.003 0.000 0.235 162 G HA3 -0.050 3.908 3.960 -0.003 0.000 0.235 162 G C 0.988 175.893 174.900 0.010 0.000 0.997 162 G CA 0.212 45.343 45.100 0.051 0.000 0.623 162 G HN 2.122 nan 8.290 nan 0.000 0.514 163 G N 0.752 109.539 108.800 -0.021 0.000 2.634 163 G HA2 -0.405 3.554 3.960 -0.003 0.000 0.309 163 G HA3 -0.405 3.554 3.960 -0.003 0.000 0.309 163 G C 0.862 175.751 174.900 -0.018 0.000 1.265 163 G CA 1.068 46.163 45.100 -0.007 0.000 0.998 163 G HN 1.058 nan 8.290 nan 0.000 0.551 164 N N 1.129 119.826 118.700 -0.005 0.000 2.415 164 N HA 0.183 4.922 4.740 -0.003 0.000 0.176 164 N C 2.481 177.996 175.510 0.008 0.000 1.042 164 N CA 1.434 54.478 53.050 -0.011 0.000 0.902 164 N CB -0.354 38.106 38.487 -0.044 0.000 0.986 164 N HN 0.789 nan 8.380 nan 0.000 0.447 165 A N 2.178 125.014 122.820 0.026 0.000 1.978 165 A HA -0.206 4.112 4.320 -0.003 0.000 0.220 165 A C 2.050 179.662 177.584 0.047 0.000 1.170 165 A CA 1.568 53.634 52.037 0.049 0.000 0.636 165 A CB -0.440 18.607 19.000 0.078 0.000 0.810 165 A HN 0.500 nan 8.150 nan 0.000 0.448 166 K N -0.127 120.290 120.400 0.028 0.000 2.442 166 K HA 0.068 4.386 4.320 -0.003 0.000 0.198 166 K C 1.115 177.763 176.600 0.079 0.000 1.042 166 K CA 1.273 57.580 56.287 0.033 0.000 0.958 166 K CB -0.359 32.120 32.500 -0.036 0.000 0.766 166 K HN 0.466 nan 8.250 nan 0.000 0.474 167 L N 0.911 122.175 121.223 0.068 0.000 2.585 167 L HA 0.269 4.608 4.340 -0.003 0.000 0.226 167 L C 0.936 177.840 176.870 0.057 0.000 1.113 167 L CA -0.528 54.356 54.840 0.073 0.000 0.876 167 L CB -0.049 42.051 42.059 0.068 0.000 1.072 167 L HN 0.141 nan 8.230 nan 0.000 0.468 168 A N 0.322 123.180 122.820 0.063 0.000 2.531 168 A HA 0.448 4.766 4.320 -0.003 0.000 0.236 168 A C 0.902 178.527 177.584 0.068 0.000 1.062 168 A CA 0.834 52.914 52.037 0.072 0.000 0.760 168 A CB 0.504 19.549 19.000 0.075 0.000 0.995 168 A HN 0.335 nan 8.150 nan 0.000 0.501 169 A N 2.223 125.089 122.820 0.077 0.000 2.007 169 A HA 0.499 4.817 4.320 -0.003 0.000 0.200 169 A C 2.053 179.677 177.584 0.068 0.000 2.019 169 A CA 0.989 53.066 52.037 0.065 0.000 1.002 169 A CB -0.950 18.100 19.000 0.082 0.000 1.213 169 A HN 1.421 nan 8.150 nan 0.000 0.635 170 G N -0.641 108.207 108.800 0.079 0.000 2.450 170 G HA2 0.361 4.319 3.960 -0.003 0.000 0.220 170 G HA3 0.361 4.319 3.960 -0.003 0.000 0.220 170 G C 0.882 175.825 174.900 0.072 0.000 1.130 170 G CA 1.377 46.519 45.100 0.070 0.000 0.760 170 G HN 1.861 nan 8.290 nan 0.000 0.557 171 G N -1.783 107.070 108.800 0.088 0.000 2.361 171 G HA2 0.312 4.270 3.960 -0.003 0.000 0.305 171 G HA3 0.312 4.270 3.960 -0.003 0.000 0.305 171 G C -1.106 173.869 174.900 0.125 0.000 1.367 171 G CA -0.272 44.894 45.100 0.109 0.000 0.951 171 G HN 0.466 nan 8.290 nan 0.000 0.615 172 M N 1.452 121.147 119.600 0.158 0.000 2.114 172 M HA 0.446 4.924 4.480 -0.003 0.000 0.332 172 M C -0.594 175.818 176.300 0.187 0.000 1.014 172 M CA -0.917 54.472 55.300 0.148 0.000 0.956 172 M CB 0.794 33.470 32.600 0.126 0.000 1.551 172 M HN 0.504 nan 8.290 nan 0.000 0.427 173 N N 3.394 122.193 118.700 0.165 0.000 2.530 173 N HA 0.709 5.447 4.740 -0.003 0.000 0.273 173 N C -1.065 174.533 175.510 0.146 0.000 1.173 173 N CA 0.007 53.173 53.050 0.192 0.000 0.967 173 N CB 1.485 40.062 38.487 0.149 0.000 1.109 173 N HN 0.766 nan 8.380 nan 0.000 0.453 174 A N -0.139 122.787 122.820 0.178 0.000 2.599 174 A HA 0.811 5.129 4.320 -0.003 0.000 0.294 174 A C -1.542 176.177 177.584 0.225 0.000 1.055 174 A CA -0.492 51.606 52.037 0.102 0.000 0.683 174 A CB 0.922 19.862 19.000 -0.100 0.000 1.278 174 A HN 0.735 nan 8.150 nan 0.000 0.412 175 A N -0.163 122.773 122.820 0.195 0.000 2.569 175 A HA 0.700 5.018 4.320 -0.003 0.000 0.290 175 A C -1.681 176.074 177.584 0.286 0.000 1.136 175 A CA -0.498 51.698 52.037 0.266 0.000 0.710 175 A CB 0.747 19.869 19.000 0.203 0.000 1.303 175 A HN 1.695 nan 8.150 nan 0.000 0.413 176 W N 3.128 124.468 121.300 0.065 0.000 2.510 176 W HA 0.433 5.091 4.660 -0.003 0.000 0.388 176 W C 0.703 177.267 176.519 0.074 0.000 1.092 176 W CA 0.022 57.410 57.345 0.071 0.000 1.562 176 W CB -0.042 29.451 29.460 0.054 0.000 1.603 176 W HN 0.767 nan 8.180 nan 0.000 0.396 177 T N 0.921 115.593 114.554 0.196 0.000 2.849 177 T HA 0.126 4.474 4.350 -0.003 0.000 0.284 177 T C 0.987 175.631 174.700 -0.094 0.000 1.004 177 T CA -0.400 61.733 62.100 0.056 0.000 1.021 177 T CB 1.493 70.463 68.868 0.170 0.000 1.013 177 T HN 0.299 nan 8.240 nan 0.000 0.527 178 D N 0.804 121.157 120.400 -0.079 0.000 2.144 178 D HA -0.088 4.550 4.640 -0.003 0.000 0.199 178 D C 2.135 178.416 176.300 -0.032 0.000 0.984 178 D CA 1.282 55.219 54.000 -0.104 0.000 0.834 178 D CB -0.243 40.516 40.800 -0.068 0.000 0.955 178 D HN 0.623 nan 8.370 nan 0.000 0.465 179 Q N 0.534 120.375 119.800 0.068 0.000 2.084 179 Q HA -0.119 4.220 4.340 -0.003 0.000 0.202 179 Q C 2.198 178.238 176.000 0.066 0.000 0.978 179 Q CA 1.096 56.958 55.803 0.098 0.000 0.844 179 Q CB -0.196 28.678 28.738 0.228 0.000 0.898 179 Q HN 0.404 nan 8.270 nan 0.000 0.426 180 Q N 0.302 120.171 119.800 0.116 0.000 2.050 180 Q HA -0.157 4.181 4.340 -0.003 0.000 0.202 180 Q C 1.913 177.984 176.000 0.118 0.000 0.980 180 Q CA 1.321 57.203 55.803 0.130 0.000 0.840 180 Q CB -0.025 28.898 28.738 0.307 0.000 0.898 180 Q HN 0.287 nan 8.270 nan 0.000 0.424 181 K N 0.129 120.527 120.400 -0.003 0.000 2.097 181 K HA -0.097 4.221 4.320 -0.003 0.000 0.206 181 K C 1.971 178.568 176.600 -0.006 0.000 1.049 181 K CA 1.094 57.353 56.287 -0.046 0.000 0.933 181 K CB -0.124 32.204 32.500 -0.286 0.000 0.717 181 K HN 0.128 nan 8.250 nan 0.000 0.442 182 A N 1.327 124.138 122.820 -0.015 0.000 2.067 182 A HA -0.114 4.205 4.320 -0.003 0.000 0.219 182 A C 1.501 179.093 177.584 0.014 0.000 1.158 182 A CA 1.279 53.314 52.037 -0.003 0.000 0.661 182 A CB -0.007 18.990 19.000 -0.005 0.000 0.801 182 A HN 0.046 nan 8.150 nan 0.000 0.452 183 K N -0.579 119.837 120.400 0.027 0.000 2.387 183 K HA 0.079 4.397 4.320 -0.003 0.000 0.198 183 K C -0.329 176.300 176.600 0.048 0.000 1.022 183 K CA -0.031 56.272 56.287 0.027 0.000 1.128 183 K CB 0.494 33.000 32.500 0.010 0.000 0.853 183 K HN 0.298 nan 8.250 nan 0.000 0.523 184 K N 0.096 120.539 120.400 0.072 0.000 3.218 184 K HA -0.157 4.161 4.320 -0.003 0.000 0.276 184 K C -0.246 176.430 176.600 0.127 0.000 1.173 184 K CA 0.529 56.873 56.287 0.094 0.000 0.812 184 K CB -2.544 29.993 32.500 0.062 0.000 1.275 184 K HN 0.258 nan 8.250 nan 0.000 0.504 185 I N 0.832 121.514 120.570 0.186 0.000 2.412 185 I HA 0.196 4.364 4.170 -0.003 0.000 0.296 185 I C 0.464 176.787 176.117 0.344 0.000 0.987 185 I CA -0.508 60.908 61.300 0.193 0.000 1.180 185 I CB 1.911 40.007 38.000 0.161 0.000 1.340 185 I HN -0.093 nan 8.210 nan 0.000 0.455 186 T N 4.370 118.976 114.554 0.086 0.000 2.779 186 T HA 0.415 4.764 4.350 -0.003 0.000 0.280 186 T C -0.740 173.660 174.700 -0.500 0.000 0.987 186 T CA -0.440 61.498 62.100 -0.270 0.000 0.966 186 T CB 1.320 70.028 68.868 -0.266 0.000 0.933 186 T HN 0.518 nan 8.240 nan 0.000 0.442 187 D N 0.877 120.624 120.400 -1.088 0.000 2.812 187 D HA 0.709 5.347 4.640 -0.003 0.000 0.318 187 D C -1.208 174.733 176.300 -0.599 0.000 1.234 187 D CA -0.300 53.369 54.000 -0.551 0.000 0.989 187 D CB 2.175 42.886 40.800 -0.147 0.000 1.442 187 D HN 0.599 nan 8.370 nan 0.000 0.537 188 S N -1.293 114.295 115.700 -0.187 0.000 2.552 188 S HA 0.483 4.951 4.470 -0.003 0.000 0.272 188 S C -2.607 172.027 174.600 0.058 0.000 1.150 188 S CA -0.870 57.304 58.200 -0.043 0.000 0.849 188 S CB 1.921 65.064 63.200 -0.095 0.000 1.113 188 S HN 0.188 nan 8.310 nan 0.000 0.458 189 P HA -0.068 nan 4.420 nan 0.000 0.216 189 P C 0.996 178.367 177.300 0.119 0.000 1.150 189 P CA 1.440 64.611 63.100 0.119 0.000 0.837 189 P CB 0.018 31.783 31.700 0.107 0.000 0.786 190 E N -0.909 119.332 120.200 0.069 0.000 2.118 190 E HA -0.170 4.178 4.350 -0.003 0.000 0.195 190 E C 1.816 178.485 176.600 0.115 0.000 0.992 190 E CA 0.849 57.287 56.400 0.063 0.000 0.804 190 E CB -1.046 28.656 29.700 0.003 0.000 0.741 190 E HN 0.126 nan 8.360 nan 0.000 0.458 191 L N 0.071 121.335 121.223 0.068 0.000 2.109 191 L HA 0.012 4.350 4.340 -0.003 0.000 0.207 191 L C 2.123 179.044 176.870 0.086 0.000 1.086 191 L CA 1.585 56.458 54.840 0.056 0.000 0.760 191 L CB -0.378 41.679 42.059 -0.004 0.000 0.910 191 L HN 0.212 nan 8.230 nan 0.000 0.437 192 M N -1.854 117.808 119.600 0.103 0.000 2.117 192 M HA -0.261 4.218 4.480 -0.003 0.000 0.262 192 M C 2.223 178.603 176.300 0.133 0.000 1.065 192 M CA 2.043 57.410 55.300 0.111 0.000 1.114 192 M CB -0.317 32.359 32.600 0.128 0.000 1.361 192 M HN 0.331 nan 8.290 nan 0.000 0.408 193 F N 1.049 121.020 119.950 0.035 0.000 2.102 193 F HA -0.227 4.298 4.527 -0.003 0.000 0.298 193 F C 2.272 178.085 175.800 0.021 0.000 1.105 193 F CA 2.354 60.373 58.000 0.032 0.000 1.239 193 F CB -0.468 38.549 39.000 0.028 0.000 0.991 193 F HN 0.301 nan 8.300 nan 0.000 0.474 194 E N -0.059 120.278 120.200 0.230 0.000 2.051 194 E HA -0.241 4.107 4.350 -0.003 0.000 0.192 194 E C 1.850 178.443 176.600 -0.011 0.000 0.991 194 E CA 1.605 58.073 56.400 0.114 0.000 0.799 194 E CB -0.229 29.555 29.700 0.141 0.000 0.748 194 E HN 0.382 nan 8.360 nan 0.000 0.449 195 D N -0.230 120.172 120.400 0.002 0.000 2.104 195 D HA -0.140 4.498 4.640 -0.003 0.000 0.194 195 D C 1.944 178.210 176.300 -0.056 0.000 0.994 195 D CA 1.726 55.715 54.000 -0.019 0.000 0.830 195 D CB -0.513 40.290 40.800 0.004 0.000 0.959 195 D HN 0.188 nan 8.370 nan 0.000 0.452 196 T N 0.952 115.456 114.554 -0.083 0.000 2.737 196 T HA -0.115 4.233 4.350 -0.003 0.000 0.265 196 T C 1.987 176.581 174.700 -0.176 0.000 1.038 196 T CA 0.937 62.973 62.100 -0.108 0.000 1.144 196 T CB -0.065 68.740 68.868 -0.105 0.000 0.866 196 T HN 0.065 nan 8.240 nan 0.000 0.434 197 M N 1.335 120.754 119.600 -0.302 0.000 2.065 197 M HA -0.089 4.389 4.480 -0.003 0.000 0.259 197 M C 2.316 178.527 176.300 -0.150 0.000 1.069 197 M CA 1.665 56.801 55.300 -0.274 0.000 1.110 197 M CB -1.102 31.296 32.600 -0.336 0.000 1.328 197 M HN 0.249 nan 8.290 nan 0.000 0.405 198 K N 0.027 120.362 120.400 -0.108 0.000 2.097 198 K HA -0.099 4.219 4.320 -0.003 0.000 0.206 198 K C 1.959 178.512 176.600 -0.079 0.000 1.049 198 K CA 1.707 57.951 56.287 -0.072 0.000 0.933 198 K CB -0.461 32.012 32.500 -0.045 0.000 0.717 198 K HN 0.350 nan 8.250 nan 0.000 0.442 199 G N -0.179 108.570 108.800 -0.084 0.000 2.484 199 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.218 199 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.218 199 G C 1.284 176.119 174.900 -0.109 0.000 1.130 199 G CA 0.518 45.565 45.100 -0.088 0.000 0.784 199 G HN 0.455 nan 8.290 nan 0.000 0.543 200 G N -0.727 108.004 108.800 -0.115 0.000 3.233 200 G HA2 0.315 4.273 3.960 -0.003 0.000 0.227 200 G HA3 0.315 4.273 3.960 -0.003 0.000 0.227 200 G C 0.585 175.386 174.900 -0.165 0.000 1.175 200 G CA 0.185 45.200 45.100 -0.142 0.000 0.781 200 G HN 0.465 nan 8.290 nan 0.000 0.542 201 Q N -0.228 119.495 119.800 -0.128 0.000 2.481 201 Q HA -0.218 4.120 4.340 -0.003 0.000 0.272 201 Q C 0.393 176.336 176.000 -0.094 0.000 1.157 201 Q CA 0.430 56.170 55.803 -0.105 0.000 0.935 201 Q CB -1.617 27.054 28.738 -0.112 0.000 1.338 201 Q HN 0.535 nan 8.270 nan 0.000 0.494 202 N N -1.277 117.365 118.700 -0.096 0.000 2.714 202 N HA -0.224 4.514 4.740 -0.003 0.000 0.250 202 N C 0.289 175.754 175.510 -0.075 0.000 1.117 202 N CA 1.373 54.376 53.050 -0.078 0.000 0.719 202 N CB -0.597 37.863 38.487 -0.044 0.000 1.081 202 N HN 0.425 nan 8.380 nan 0.000 0.557 203 I N 0.145 120.649 120.570 -0.111 0.000 3.030 203 I HA -0.009 4.160 4.170 -0.003 0.000 0.270 203 I C 1.077 177.144 176.117 -0.083 0.000 1.211 203 I CA 0.389 61.627 61.300 -0.102 0.000 1.479 203 I CB -0.536 37.338 38.000 -0.210 0.000 1.105 203 I HN 0.160 nan 8.210 nan 0.000 0.447 204 N N 2.523 121.161 118.700 -0.104 0.000 2.374 204 N HA -0.090 4.649 4.740 -0.003 0.000 0.241 204 N C 0.091 175.567 175.510 -0.057 0.000 1.262 204 N CA 0.083 53.077 53.050 -0.094 0.000 0.880 204 N CB 0.631 39.039 38.487 -0.132 0.000 1.105 204 N HN 0.072 nan 8.380 nan 0.000 0.438 205 D N 1.529 121.903 120.400 -0.042 0.000 2.338 205 D HA 0.088 4.726 4.640 -0.003 0.000 0.255 205 D C -1.508 174.806 176.300 0.023 0.000 1.237 205 D CA -2.194 51.803 54.000 -0.004 0.000 0.883 205 D CB 1.044 41.842 40.800 -0.005 0.000 1.087 205 D HN 0.296 nan 8.370 nan 0.000 0.485 206 P HA -0.122 nan 4.420 nan 0.000 0.218 206 P C 1.007 178.448 177.300 0.235 0.000 1.149 206 P CA 1.031 64.243 63.100 0.187 0.000 0.817 206 P CB 0.144 31.986 31.700 0.237 0.000 0.785 207 A N -0.534 122.370 122.820 0.140 0.000 1.930 207 A HA -0.124 4.195 4.320 -0.003 0.000 0.217 207 A C 2.130 179.797 177.584 0.139 0.000 1.175 207 A CA 1.265 53.377 52.037 0.124 0.000 0.627 207 A CB -1.416 17.634 19.000 0.082 0.000 0.815 207 A HN 0.062 nan 8.150 nan 0.000 0.443 208 L N -0.465 120.833 121.223 0.126 0.000 2.109 208 L HA -0.063 4.276 4.340 -0.003 0.000 0.207 208 L C 2.556 179.540 176.870 0.190 0.000 1.086 208 L CA 1.248 56.192 54.840 0.173 0.000 0.760 208 L CB -0.856 41.235 42.059 0.052 0.000 0.910 208 L HN 0.211 nan 8.230 nan 0.000 0.437 209 V N -0.547 119.440 119.914 0.121 0.000 2.407 209 V HA -0.257 3.862 4.120 -0.003 0.000 0.248 209 V C 2.630 178.894 176.094 0.283 0.000 1.055 209 V CA 1.324 63.684 62.300 0.100 0.000 1.049 209 V CB -0.614 31.115 31.823 -0.156 0.000 0.662 209 V HN 0.431 nan 8.190 nan 0.000 0.455 210 K N 0.204 120.833 120.400 0.381 0.000 2.063 210 K HA -0.160 4.158 4.320 -0.003 0.000 0.208 210 K C 2.131 178.815 176.600 0.141 0.000 1.048 210 K CA 1.532 57.993 56.287 0.290 0.000 0.928 210 K CB -0.306 32.286 32.500 0.154 0.000 0.713 210 K HN 0.385 nan 8.250 nan 0.000 0.442 211 V N 1.897 121.842 119.914 0.052 0.000 2.287 211 V HA -0.284 3.835 4.120 -0.003 0.000 0.248 211 V C 2.472 178.441 176.094 -0.208 0.000 1.053 211 V CA 1.661 63.835 62.300 -0.211 0.000 1.027 211 V CB -0.486 31.091 31.823 -0.409 0.000 0.646 211 V HN 0.303 nan 8.190 nan 0.000 0.447 212 L N 1.024 122.237 121.223 -0.015 0.000 1.990 212 L HA -0.223 4.115 4.340 -0.003 0.000 0.213 212 L C 2.751 179.680 176.870 0.098 0.000 1.072 212 L CA 2.786 57.663 54.840 0.061 0.000 0.755 212 L CB -0.737 41.424 42.059 0.170 0.000 0.889 212 L HN 0.550 nan 8.230 nan 0.000 0.432 213 S N -1.653 114.140 115.700 0.154 0.000 2.357 213 S HA -0.171 4.298 4.470 -0.003 0.000 0.221 213 S C 2.112 176.801 174.600 0.148 0.000 1.031 213 S CA 1.146 59.448 58.200 0.171 0.000 0.982 213 S CB -1.176 62.174 63.200 0.250 0.000 0.853 213 S HN 0.660 nan 8.310 nan 0.000 0.458 214 S N 1.456 117.245 115.700 0.149 0.000 2.402 214 S HA -0.093 4.375 4.470 -0.003 0.000 0.229 214 S C 1.658 176.359 174.600 0.168 0.000 1.021 214 S CA 0.825 59.111 58.200 0.144 0.000 0.974 214 S CB -1.102 62.181 63.200 0.138 0.000 0.800 214 S HN 0.788 nan 8.310 nan 0.000 0.484 215 H N 1.298 120.345 119.070 -0.037 0.000 2.548 215 H HA 0.153 4.707 4.556 -0.003 0.000 0.265 215 H C 2.471 177.775 175.328 -0.040 0.000 0.969 215 H CA 0.540 56.547 56.048 -0.070 0.000 1.155 215 H CB 0.168 29.840 29.762 -0.151 0.000 1.394 215 H HN 0.709 nan 8.280 nan 0.000 0.570 216 S N 1.391 117.159 115.700 0.114 0.000 2.359 216 S HA -0.233 4.235 4.470 -0.003 0.000 0.224 216 S C 2.040 176.664 174.600 0.040 0.000 1.035 216 S CA 1.311 59.558 58.200 0.078 0.000 1.018 216 S CB -0.140 63.114 63.200 0.091 0.000 0.876 216 S HN 0.371 nan 8.310 nan 0.000 0.448 217 K N 1.171 121.596 120.400 0.042 0.000 2.026 217 K HA -0.184 4.134 4.320 -0.003 0.000 0.208 217 K C 1.927 178.532 176.600 0.009 0.000 1.048 217 K CA 1.807 58.105 56.287 0.019 0.000 0.929 217 K CB -0.464 32.060 32.500 0.040 0.000 0.713 217 K HN 0.401 nan 8.250 nan 0.000 0.439 218 D N -0.023 120.378 120.400 0.002 0.000 2.144 218 D HA -0.099 4.540 4.640 -0.003 0.000 0.199 218 D C 1.866 178.195 176.300 0.049 0.000 0.984 218 D CA 0.989 54.986 54.000 -0.005 0.000 0.834 218 D CB 0.162 40.911 40.800 -0.084 0.000 0.955 218 D HN 0.204 nan 8.370 nan 0.000 0.465 219 S N -0.135 115.596 115.700 0.051 0.000 2.368 219 S HA -0.105 4.363 4.470 -0.003 0.000 0.225 219 S C 2.253 176.951 174.600 0.164 0.000 1.030 219 S CA 0.374 58.648 58.200 0.124 0.000 0.999 219 S CB -0.080 63.177 63.200 0.095 0.000 0.844 219 S HN 0.092 nan 8.310 nan 0.000 0.459 220 V N 2.411 122.362 119.914 0.062 0.000 2.343 220 V HA -0.185 3.933 4.120 -0.003 0.000 0.247 220 V C 2.026 178.158 176.094 0.063 0.000 1.051 220 V CA 1.802 64.114 62.300 0.019 0.000 1.036 220 V CB -0.658 31.088 31.823 -0.128 0.000 0.654 220 V HN 0.394 nan 8.190 nan 0.000 0.451 221 D N -1.429 119.014 120.400 0.073 0.000 2.144 221 D HA -0.213 4.426 4.640 -0.003 0.000 0.199 221 D C 1.702 178.090 176.300 0.147 0.000 0.984 221 D CA 1.247 55.298 54.000 0.084 0.000 0.834 221 D CB -0.250 40.588 40.800 0.063 0.000 0.955 221 D HN 0.637 nan 8.370 nan 0.000 0.465 222 W N 1.112 122.402 121.300 -0.015 0.000 2.355 222 W HA -0.135 4.523 4.660 -0.003 0.000 0.309 222 W C 2.095 178.611 176.519 -0.006 0.000 1.206 222 W CA 1.133 58.472 57.345 -0.010 0.000 1.284 222 W CB -0.244 29.212 29.460 -0.006 0.000 1.145 222 W HN -0.161 nan 8.180 nan 0.000 0.502 223 M N -0.243 119.413 119.600 0.092 0.000 2.132 223 M HA -0.142 4.337 4.480 -0.003 0.000 0.263 223 M C 1.844 178.095 176.300 -0.081 0.000 1.065 223 M CA 2.018 57.266 55.300 -0.087 0.000 1.122 223 M CB -1.919 30.691 32.600 0.017 0.000 1.365 223 M HN -0.074 nan 8.290 nan 0.000 0.411 224 T N 1.241 115.793 114.554 -0.003 0.000 2.746 224 T HA -0.052 4.296 4.350 -0.003 0.000 0.267 224 T C 1.902 176.586 174.700 -0.027 0.000 1.039 224 T CA 1.624 63.727 62.100 0.004 0.000 1.142 224 T CB -0.362 68.524 68.868 0.030 0.000 0.866 224 T HN 0.483 nan 8.240 nan 0.000 0.444 225 A N 1.225 124.027 122.820 -0.030 0.000 2.024 225 A HA -0.003 4.315 4.320 -0.003 0.000 0.220 225 A C 2.189 179.711 177.584 -0.103 0.000 1.164 225 A CA 1.307 53.317 52.037 -0.045 0.000 0.643 225 A CB -0.659 18.333 19.000 -0.013 0.000 0.806 225 A HN 0.473 nan 8.150 nan 0.000 0.451 226 M N -1.743 117.745 119.600 -0.188 0.000 2.618 226 M HA 0.146 4.624 4.480 -0.003 0.000 0.240 226 M C 1.257 177.460 176.300 -0.161 0.000 1.123 226 M CA 0.890 56.052 55.300 -0.231 0.000 1.060 226 M CB 0.351 32.710 32.600 -0.402 0.000 1.535 226 M HN 0.645 nan 8.290 nan 0.000 0.507 227 G N 0.233 108.969 108.800 -0.106 0.000 2.183 227 G HA2 -0.071 3.888 3.960 -0.003 0.000 0.168 227 G HA3 -0.071 3.888 3.960 -0.003 0.000 0.168 227 G C 0.031 174.924 174.900 -0.011 0.000 1.008 227 G CA -0.169 44.898 45.100 -0.056 0.000 0.677 227 G HN 0.589 nan 8.290 nan 0.000 0.498 228 A N 0.010 122.819 122.820 -0.018 0.000 2.322 228 A HA 0.611 4.930 4.320 -0.003 0.000 0.269 228 A C -0.066 177.644 177.584 0.209 0.000 1.094 228 A CA 0.359 52.460 52.037 0.107 0.000 0.807 228 A CB 0.757 19.783 19.000 0.042 0.000 1.047 228 A HN 0.384 nan 8.150 nan 0.000 0.487 229 D N 1.428 122.053 120.400 0.374 0.000 2.454 229 D HA 0.440 5.079 4.640 -0.003 0.000 0.225 229 D C -0.553 175.806 176.300 0.099 0.000 1.081 229 D CA -0.028 54.043 54.000 0.118 0.000 0.864 229 D CB 0.280 41.053 40.800 -0.045 0.000 1.040 229 D HN 0.316 nan 8.370 nan 0.000 0.517 230 L N 3.581 124.872 121.223 0.114 0.000 3.209 230 L HA 0.166 4.504 4.340 -0.003 0.000 0.279 230 L C 1.694 178.670 176.870 0.177 0.000 1.301 230 L CA -0.127 54.806 54.840 0.154 0.000 1.004 230 L CB 0.577 42.735 42.059 0.166 0.000 1.402 230 L HN 0.392 nan 8.230 nan 0.000 0.577 231 T N -5.422 109.185 114.554 0.089 0.000 3.067 231 T HA -0.022 4.327 4.350 -0.003 0.000 0.257 231 T C 0.577 175.286 174.700 0.015 0.000 1.105 231 T CA 0.004 62.140 62.100 0.061 0.000 1.104 231 T CB 0.032 68.918 68.868 0.030 0.000 0.925 231 T HN 0.154 nan 8.240 nan 0.000 0.498 232 D N 1.240 121.639 120.400 -0.001 0.000 2.277 232 D HA 0.407 5.045 4.640 -0.003 0.000 0.249 232 D C -0.999 175.256 176.300 -0.076 0.000 1.134 232 D CA -0.335 53.646 54.000 -0.031 0.000 0.863 232 D CB 1.214 42.000 40.800 -0.024 0.000 1.143 232 D HN 0.057 nan 8.370 nan 0.000 0.458 233 V N 3.697 123.540 119.914 -0.118 0.000 2.407 233 V HA 0.770 4.888 4.120 -0.003 0.000 0.291 233 V C 0.836 176.870 176.094 -0.100 0.000 1.018 233 V CA -0.699 61.477 62.300 -0.207 0.000 0.842 233 V CB 1.341 32.956 31.823 -0.346 0.000 0.996 233 V HN 0.630 nan 8.190 nan 0.000 0.426 234 G N 3.185 111.948 108.800 -0.061 0.000 2.644 234 G HA2 0.699 4.658 3.960 -0.003 0.000 0.307 234 G HA3 0.699 4.658 3.960 -0.003 0.000 0.307 234 G C -0.972 173.923 174.900 -0.009 0.000 1.250 234 G CA -0.941 44.143 45.100 -0.026 0.000 0.996 234 G HN 0.571 nan 8.290 nan 0.000 0.489 235 M N 0.735 120.335 119.600 -0.001 0.000 2.277 235 M HA 0.679 5.158 4.480 -0.003 0.000 0.350 235 M C -0.439 175.867 176.300 0.009 0.000 1.180 235 M CA -0.327 54.977 55.300 0.007 0.000 1.103 235 M CB 1.029 33.633 32.600 0.007 0.000 1.577 235 M HN 0.335 nan 8.290 nan 0.000 0.459 236 M N 2.167 121.774 119.600 0.013 0.000 2.719 236 M HA 0.542 5.020 4.480 -0.003 0.000 0.291 236 M C 0.133 176.430 176.300 -0.004 0.000 1.264 236 M CA -0.729 54.577 55.300 0.009 0.000 0.811 236 M CB 1.276 33.892 32.600 0.026 0.000 1.756 236 M HN 0.837 nan 8.290 nan 0.000 0.464 237 G N -0.421 108.367 108.800 -0.021 0.000 2.441 237 G HA2 0.409 4.368 3.960 -0.003 0.000 0.243 237 G HA3 0.409 4.368 3.960 -0.003 0.000 0.243 237 G C 0.806 175.683 174.900 -0.038 0.000 1.281 237 G CA 0.421 45.498 45.100 -0.039 0.000 0.854 237 G HN 1.171 nan 8.290 nan 0.000 0.560 238 G N -0.364 108.414 108.800 -0.037 0.000 2.153 238 G HA2 0.178 4.136 3.960 -0.003 0.000 0.252 238 G HA3 0.178 4.136 3.960 -0.003 0.000 0.252 238 G C 0.474 175.362 174.900 -0.019 0.000 0.994 238 G CA 0.642 45.721 45.100 -0.035 0.000 0.698 238 G HN 1.896 nan 8.290 nan 0.000 0.521 239 A N -0.595 122.221 122.820 -0.008 0.000 2.340 239 A HA 0.870 5.189 4.320 -0.003 0.000 0.331 239 A C 1.208 178.793 177.584 0.002 0.000 1.140 239 A CA 0.803 52.843 52.037 0.004 0.000 0.801 239 A CB 1.309 20.319 19.000 0.017 0.000 1.234 239 A HN 0.679 nan 8.150 nan 0.000 0.469 240 S N -0.515 115.187 115.700 0.003 0.000 2.436 240 S HA 0.153 4.621 4.470 -0.003 0.000 0.228 240 S C 0.780 175.377 174.600 -0.006 0.000 1.014 240 S CA 1.205 59.402 58.200 -0.004 0.000 0.950 240 S CB -0.488 62.707 63.200 -0.009 0.000 0.784 240 S HN 1.274 nan 8.310 nan 0.000 0.504 241 V N -1.281 118.633 119.914 0.000 0.000 3.202 241 V HA 0.570 4.689 4.120 -0.003 0.000 0.306 241 V C -1.472 174.630 176.094 0.014 0.000 1.283 241 V CA -1.687 60.614 62.300 0.001 0.000 1.065 241 V CB 1.037 32.853 31.823 -0.011 0.000 1.079 241 V HN -0.156 nan 8.190 nan 0.000 0.448 242 N N 2.048 120.756 118.700 0.013 0.000 2.468 242 N HA 0.433 5.171 4.740 -0.003 0.000 0.265 242 N C 0.622 176.143 175.510 0.017 0.000 1.199 242 N CA 0.261 53.316 53.050 0.008 0.000 0.928 242 N CB 0.350 38.832 38.487 -0.008 0.000 1.059 242 N HN 0.859 nan 8.380 nan 0.000 0.467 243 R N 0.432 120.953 120.500 0.034 0.000 2.504 243 R HA 0.383 4.721 4.340 -0.003 0.000 0.396 243 R C -0.657 175.734 176.300 0.152 0.000 0.896 243 R CA -0.470 55.684 56.100 0.090 0.000 1.152 243 R CB 0.018 30.412 30.300 0.156 0.000 1.681 243 R HN 0.297 nan 8.270 nan 0.000 0.537 244 A N 2.329 125.194 122.820 0.074 0.000 2.415 244 A HA 0.311 4.630 4.320 -0.003 0.000 0.309 244 A C -0.677 176.958 177.584 0.084 0.000 1.356 244 A CA -0.451 51.660 52.037 0.122 0.000 0.998 244 A CB -0.251 18.795 19.000 0.076 0.000 1.145 244 A HN 0.377 nan 8.150 nan 0.000 0.545 245 H N 2.844 121.955 119.070 0.068 0.000 2.582 245 H HA 0.559 5.113 4.556 -0.003 0.000 0.345 245 H C 0.442 175.806 175.328 0.059 0.000 1.104 245 H CA 0.025 56.111 56.048 0.063 0.000 1.390 245 H CB 1.058 30.864 29.762 0.074 0.000 1.461 245 H HN 0.863 nan 8.280 nan 0.000 0.551 246 R N 1.250 121.837 120.500 0.144 0.000 2.752 246 R HA 0.328 4.666 4.340 -0.003 0.000 0.277 246 R C -3.679 172.642 176.300 0.035 0.000 1.024 246 R CA -2.057 54.098 56.100 0.091 0.000 0.866 246 R CB 0.287 30.623 30.300 0.060 0.000 1.278 246 R HN 0.265 nan 8.270 nan 0.000 0.473 247 P HA 0.078 nan 4.420 nan 0.000 0.269 247 P C -0.499 176.757 177.300 -0.073 0.000 1.215 247 P CA 0.173 63.207 63.100 -0.110 0.000 0.780 247 P CB 0.334 31.870 31.700 -0.274 0.000 0.898 248 T N 2.467 116.980 114.554 -0.068 0.000 2.658 248 T HA 0.144 4.492 4.350 -0.003 0.000 0.252 248 T C 1.441 176.111 174.700 -0.051 0.000 1.021 248 T CA 1.980 64.051 62.100 -0.049 0.000 1.169 248 T CB -0.980 67.860 68.868 -0.047 0.000 1.015 248 T HN 0.881 nan 8.240 nan 0.000 0.489 249 G N 2.599 111.376 108.800 -0.039 0.000 2.176 249 G HA2 0.019 3.977 3.960 -0.003 0.000 0.253 249 G HA3 0.019 3.977 3.960 -0.003 0.000 0.253 249 G C 0.865 175.740 174.900 -0.042 0.000 0.979 249 G CA 0.252 45.329 45.100 -0.038 0.000 0.641 249 G HN 2.086 nan 8.290 nan 0.000 0.530 250 G N -0.988 107.788 108.800 -0.041 0.000 2.204 250 G HA2 0.270 4.228 3.960 -0.003 0.000 0.244 250 G HA3 0.270 4.228 3.960 -0.003 0.000 0.244 250 G C 0.736 175.609 174.900 -0.046 0.000 1.062 250 G CA 0.961 46.038 45.100 -0.039 0.000 0.798 250 G HN 2.242 nan 8.290 nan 0.000 0.496 251 A N -0.332 122.457 122.820 -0.052 0.000 2.280 251 A HA 0.815 5.133 4.320 -0.003 0.000 0.268 251 A C 1.335 178.901 177.584 -0.030 0.000 1.111 251 A CA 0.523 52.527 52.037 -0.055 0.000 0.814 251 A CB 0.283 19.242 19.000 -0.068 0.000 1.093 251 A HN 1.891 nan 8.150 nan 0.000 0.498 252 G N -1.085 107.703 108.800 -0.020 0.000 2.365 252 G HA2 0.353 4.311 3.960 -0.003 0.000 0.249 252 G HA3 0.353 4.311 3.960 -0.003 0.000 0.249 252 G C 0.740 175.674 174.900 0.056 0.000 1.288 252 G CA 0.283 45.391 45.100 0.013 0.000 0.887 252 G HN 1.110 nan 8.290 nan 0.000 0.524 253 V N 3.325 123.285 119.914 0.075 0.000 2.548 253 V HA 0.004 4.122 4.120 -0.003 0.000 0.249 253 V C 2.466 178.639 176.094 0.132 0.000 1.055 253 V CA 2.769 65.139 62.300 0.118 0.000 1.065 253 V CB -0.613 31.279 31.823 0.115 0.000 0.681 253 V HN 0.782 nan 8.190 nan 0.000 0.462 254 G N -0.476 108.384 108.800 0.100 0.000 2.434 254 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.214 254 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.214 254 G C 1.792 176.742 174.900 0.082 0.000 1.202 254 G CA 0.934 46.086 45.100 0.086 0.000 0.788 254 G HN 0.687 nan 8.290 nan 0.000 0.539 255 A N -0.095 122.785 122.820 0.100 0.000 1.940 255 A HA -0.154 4.164 4.320 -0.003 0.000 0.219 255 A C 2.132 179.769 177.584 0.088 0.000 1.176 255 A CA 1.991 54.089 52.037 0.102 0.000 0.631 255 A CB -0.904 18.184 19.000 0.147 0.000 0.814 255 A HN 0.590 nan 8.150 nan 0.000 0.446 256 H N -0.553 118.531 119.070 0.023 0.000 2.321 256 H HA -0.087 4.467 4.556 -0.003 0.000 0.300 256 H C 2.038 177.362 175.328 -0.006 0.000 1.087 256 H CA 2.013 58.066 56.048 0.009 0.000 1.319 256 H CB 0.049 29.819 29.762 0.014 0.000 1.379 256 H HN 0.243 nan 8.280 nan 0.000 0.501 257 V N 0.603 120.454 119.914 -0.106 0.000 2.427 257 V HA -0.188 3.930 4.120 -0.003 0.000 0.248 257 V C 2.806 178.808 176.094 -0.153 0.000 1.051 257 V CA 1.193 63.402 62.300 -0.151 0.000 1.048 257 V CB -0.224 31.595 31.823 -0.006 0.000 0.666 257 V HN 0.257 nan 8.190 nan 0.000 0.456 258 V N -0.414 119.443 119.914 -0.095 0.000 2.427 258 V HA -0.267 3.852 4.120 -0.003 0.000 0.248 258 V C 2.400 178.368 176.094 -0.210 0.000 1.051 258 V CA 2.034 64.254 62.300 -0.134 0.000 1.048 258 V CB -0.559 31.230 31.823 -0.056 0.000 0.666 258 V HN 0.555 nan 8.190 nan 0.000 0.456 259 Q N 0.325 120.031 119.800 -0.157 0.000 2.050 259 Q HA -0.162 4.176 4.340 -0.003 0.000 0.202 259 Q C 2.093 178.001 176.000 -0.154 0.000 0.980 259 Q CA 2.256 57.985 55.803 -0.124 0.000 0.840 259 Q CB -0.578 28.119 28.738 -0.068 0.000 0.898 259 Q HN 0.440 nan 8.270 nan 0.000 0.424 260 V N 0.532 120.290 119.914 -0.260 0.000 2.287 260 V HA -0.291 3.827 4.120 -0.003 0.000 0.248 260 V C 2.351 178.286 176.094 -0.265 0.000 1.053 260 V CA 1.925 64.066 62.300 -0.264 0.000 1.027 260 V CB -0.680 30.937 31.823 -0.342 0.000 0.646 260 V HN 0.383 nan 8.190 nan 0.000 0.447 261 L N -1.302 119.735 121.223 -0.309 0.000 2.017 261 L HA -0.233 4.105 4.340 -0.003 0.000 0.208 261 L C 2.516 179.085 176.870 -0.503 0.000 1.073 261 L CA 2.264 56.881 54.840 -0.371 0.000 0.745 261 L CB -0.771 41.072 42.059 -0.360 0.000 0.894 261 L HN 0.424 nan 8.230 nan 0.000 0.432 262 Y N 1.177 121.012 120.300 -0.775 0.000 2.128 262 Y HA -0.315 4.233 4.550 -0.003 0.000 0.284 262 Y C 2.299 178.049 175.900 -0.250 0.000 1.154 262 Y CA 1.890 59.614 58.100 -0.627 0.000 1.149 262 Y CB -0.280 37.894 38.460 -0.477 0.000 0.976 262 Y HN 0.220 nan 8.280 nan 0.000 0.505 263 D N -0.086 120.179 120.400 -0.226 0.000 2.149 263 D HA -0.204 4.434 4.640 -0.003 0.000 0.198 263 D C 1.774 177.937 176.300 -0.229 0.000 0.990 263 D CA 1.376 55.245 54.000 -0.219 0.000 0.839 263 D CB -0.426 40.316 40.800 -0.097 0.000 0.948 263 D HN 0.498 nan 8.370 nan 0.000 0.460 264 N N 0.309 118.882 118.700 -0.213 0.000 2.244 264 N HA -0.068 4.670 4.740 -0.003 0.000 0.183 264 N C 1.709 177.138 175.510 -0.134 0.000 1.016 264 N CA 0.863 53.810 53.050 -0.172 0.000 0.866 264 N CB 0.133 38.497 38.487 -0.205 0.000 0.980 264 N HN 0.094 nan 8.380 nan 0.000 0.430 265 A N 0.948 123.683 122.820 -0.142 0.000 1.873 265 A HA -0.054 4.264 4.320 -0.003 0.000 0.215 265 A C 2.518 180.034 177.584 -0.113 0.000 1.186 265 A CA 1.015 53.023 52.037 -0.047 0.000 0.616 265 A CB -0.774 18.301 19.000 0.125 0.000 0.823 265 A HN 0.066 nan 8.150 nan 0.000 0.442 266 V N 0.477 120.234 119.914 -0.263 0.000 2.332 266 V HA -0.267 3.851 4.120 -0.003 0.000 0.248 266 V C 3.199 179.212 176.094 -0.136 0.000 1.055 266 V CA 2.770 64.923 62.300 -0.245 0.000 1.038 266 V CB -1.176 30.415 31.823 -0.388 0.000 0.651 266 V HN 0.739 nan 8.190 nan 0.000 0.450 267 K N 0.046 120.370 120.400 -0.127 0.000 2.209 267 K HA -0.142 4.176 4.320 -0.003 0.000 0.204 267 K C 2.058 178.626 176.600 -0.054 0.000 1.048 267 K CA 1.593 57.832 56.287 -0.080 0.000 0.940 267 K CB -0.617 31.835 32.500 -0.080 0.000 0.729 267 K HN 0.565 nan 8.250 nan 0.000 0.451 268 R N -0.380 120.090 120.500 -0.050 0.000 2.334 268 R HA 0.171 4.509 4.340 -0.003 0.000 0.220 268 R C -0.230 176.061 176.300 -0.014 0.000 0.917 268 R CA 0.280 56.366 56.100 -0.023 0.000 1.073 268 R CB -0.245 30.051 30.300 -0.007 0.000 1.056 268 R HN 0.695 nan 8.270 nan 0.000 0.506 269 N N 0.531 119.215 118.700 -0.025 0.000 2.735 269 N HA -0.191 4.547 4.740 -0.003 0.000 0.248 269 N C -0.854 174.658 175.510 0.003 0.000 1.083 269 N CA 0.136 53.179 53.050 -0.012 0.000 0.703 269 N CB -0.962 37.522 38.487 -0.005 0.000 1.005 269 N HN 0.260 nan 8.380 nan 0.000 0.550 270 I N 0.526 121.099 120.570 0.006 0.000 2.556 270 I HA -0.028 4.141 4.170 -0.003 0.000 0.284 270 I C 0.829 176.966 176.117 0.033 0.000 1.114 270 I CA 0.058 61.375 61.300 0.028 0.000 1.418 270 I CB 0.356 38.385 38.000 0.049 0.000 1.394 270 I HN 0.141 nan 8.210 nan 0.000 0.552 271 D N 7.477 127.899 120.400 0.036 0.000 2.348 271 D HA 0.128 4.766 4.640 -0.003 0.000 0.259 271 D C -0.901 175.427 176.300 0.047 0.000 1.296 271 D CA -0.166 53.860 54.000 0.044 0.000 0.931 271 D CB 0.506 41.333 40.800 0.046 0.000 1.067 271 D HN 0.158 nan 8.370 nan 0.000 0.503 272 L N 4.836 126.093 121.223 0.058 0.000 2.305 272 L HA 0.462 4.800 4.340 -0.003 0.000 0.284 272 L C -0.775 176.139 176.870 0.073 0.000 1.013 272 L CA -0.490 54.385 54.840 0.059 0.000 0.819 272 L CB 1.157 43.279 42.059 0.106 0.000 1.227 272 L HN 0.196 nan 8.230 nan 0.000 0.417 273 R N 6.163 126.700 120.500 0.061 0.000 2.360 273 R HA 0.585 4.923 4.340 -0.003 0.000 0.318 273 R C -0.712 175.630 176.300 0.070 0.000 0.950 273 R CA -0.883 55.264 56.100 0.078 0.000 0.837 273 R CB 1.523 31.881 30.300 0.096 0.000 1.165 273 R HN 0.518 nan 8.270 nan 0.000 0.458 274 M N 1.570 121.222 119.600 0.086 0.000 2.267 274 M HA 0.176 4.654 4.480 -0.003 0.000 0.303 274 M C 0.637 176.999 176.300 0.104 0.000 1.164 274 M CA -0.438 54.912 55.300 0.084 0.000 1.060 274 M CB 0.215 32.869 32.600 0.091 0.000 1.455 274 M HN 0.580 nan 8.290 nan 0.000 0.483 275 N N 0.146 118.903 118.700 0.096 0.000 2.727 275 N HA -0.141 4.598 4.740 -0.003 0.000 0.249 275 N C -0.978 174.557 175.510 0.042 0.000 1.048 275 N CA 0.736 53.837 53.050 0.084 0.000 0.714 275 N CB -1.455 37.138 38.487 0.176 0.000 0.959 275 N HN 0.669 nan 8.380 nan 0.000 0.544 276 T N 0.508 115.077 114.554 0.025 0.000 3.008 276 T HA 0.253 4.602 4.350 -0.003 0.000 0.328 276 T C 0.261 174.941 174.700 -0.034 0.000 1.020 276 T CA -0.608 61.490 62.100 -0.004 0.000 1.043 276 T CB 1.850 70.739 68.868 0.035 0.000 1.010 276 T HN 0.185 nan 8.240 nan 0.000 0.466 277 R N 1.992 122.454 120.500 -0.064 0.000 2.297 277 R HA 0.597 4.935 4.340 -0.003 0.000 0.308 277 R C 0.583 176.849 176.300 -0.056 0.000 1.029 277 R CA -0.408 55.661 56.100 -0.052 0.000 0.929 277 R CB 0.652 30.918 30.300 -0.056 0.000 1.046 277 R HN 0.718 nan 8.270 nan 0.000 0.461 278 G N 4.234 113.015 108.800 -0.031 0.000 2.380 278 G HA2 0.219 4.178 3.960 -0.003 0.000 0.262 278 G HA3 0.219 4.178 3.960 -0.003 0.000 0.262 278 G C 0.510 175.408 174.900 -0.002 0.000 1.243 278 G CA -0.496 44.593 45.100 -0.019 0.000 0.865 278 G HN 0.570 nan 8.290 nan 0.000 0.513 279 I N 0.595 121.174 120.570 0.014 0.000 3.673 279 I HA 0.255 4.423 4.170 -0.003 0.000 0.281 279 I C 0.759 176.889 176.117 0.022 0.000 1.182 279 I CA 0.768 62.090 61.300 0.036 0.000 1.391 279 I CB 0.043 38.105 38.000 0.103 0.000 1.383 279 I HN 0.499 nan 8.210 nan 0.000 0.456 280 E N 1.283 121.493 120.200 0.017 0.000 2.287 280 E HA 0.350 4.698 4.350 -0.003 0.000 0.274 280 E C -1.405 175.196 176.600 0.003 0.000 0.896 280 E CA -0.222 56.177 56.400 -0.002 0.000 0.788 280 E CB 2.874 32.562 29.700 -0.021 0.000 1.244 280 E HN -0.193 nan 8.360 nan 0.000 0.408 281 V N 5.373 125.287 119.914 0.000 0.000 2.572 281 V HA 0.169 4.288 4.120 -0.003 0.000 0.291 281 V C 0.348 176.439 176.094 -0.006 0.000 1.039 281 V CA 0.041 62.347 62.300 0.010 0.000 1.055 281 V CB 0.588 32.413 31.823 0.004 0.000 0.969 281 V HN 0.578 nan 8.190 nan 0.000 0.482 282 L N 5.966 127.191 121.223 0.003 0.000 2.322 282 L HA 0.612 4.950 4.340 -0.003 0.000 0.279 282 L C 0.049 176.914 176.870 -0.009 0.000 1.036 282 L CA -0.538 54.282 54.840 -0.033 0.000 0.807 282 L CB 1.193 43.211 42.059 -0.069 0.000 1.226 282 L HN 0.562 nan 8.230 nan 0.000 0.433 283 K N 1.066 121.449 120.400 -0.027 0.000 2.375 283 K HA 0.377 4.696 4.320 -0.003 0.000 0.249 283 K C -1.146 175.446 176.600 -0.014 0.000 0.942 283 K CA -0.964 55.318 56.287 -0.008 0.000 0.806 283 K CB 2.318 34.810 32.500 -0.014 0.000 1.227 283 K HN 0.597 nan 8.250 nan 0.000 0.430 284 D N -0.381 120.025 120.400 0.009 0.000 2.425 284 D HA -0.043 4.595 4.640 -0.003 0.000 0.274 284 D C 0.443 176.743 176.300 -0.000 0.000 1.242 284 D CA -0.243 53.761 54.000 0.007 0.000 1.060 284 D CB 0.118 40.936 40.800 0.031 0.000 1.112 284 D HN 0.624 nan 8.370 nan 0.000 0.561 285 D N -2.231 118.171 120.400 0.002 0.000 2.349 285 D HA -0.035 4.603 4.640 -0.003 0.000 0.224 285 D C 0.793 177.095 176.300 0.004 0.000 1.029 285 D CA 0.427 54.426 54.000 -0.001 0.000 0.879 285 D CB -0.140 40.659 40.800 -0.002 0.000 0.906 285 D HN 0.283 nan 8.370 nan 0.000 0.528 286 K N -0.298 120.109 120.400 0.012 0.000 2.399 286 K HA 0.293 4.611 4.320 -0.003 0.000 0.204 286 K C 0.971 177.579 176.600 0.014 0.000 1.023 286 K CA 0.218 56.514 56.287 0.015 0.000 1.127 286 K CB 0.896 33.410 32.500 0.024 0.000 0.856 286 K HN 0.216 nan 8.250 nan 0.000 0.514 287 G N 2.319 111.124 108.800 0.008 0.000 2.143 287 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.248 287 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.248 287 G C 0.232 175.137 174.900 0.009 0.000 0.991 287 G CA 0.748 45.848 45.100 0.001 0.000 0.689 287 G HN 0.426 nan 8.290 nan 0.000 0.522 288 T N -2.070 112.503 114.554 0.031 0.000 2.925 288 T HA 0.683 5.031 4.350 -0.003 0.000 0.285 288 T C 0.478 175.214 174.700 0.059 0.000 1.021 288 T CA -0.194 61.939 62.100 0.055 0.000 1.042 288 T CB 2.265 71.203 68.868 0.117 0.000 1.037 288 T HN 0.847 nan 8.240 nan 0.000 0.481 289 V N 3.924 123.875 119.914 0.063 0.000 2.599 289 V HA 0.170 4.288 4.120 -0.003 0.000 0.300 289 V C 1.457 177.621 176.094 0.118 0.000 1.034 289 V CA 0.503 62.847 62.300 0.073 0.000 1.115 289 V CB 0.372 32.232 31.823 0.062 0.000 0.934 289 V HN 1.091 nan 8.190 nan 0.000 0.485 290 K N 3.124 123.590 120.400 0.110 0.000 2.440 290 K HA 0.578 4.896 4.320 -0.003 0.000 0.207 290 K C 0.560 177.291 176.600 0.219 0.000 1.112 290 K CA 0.418 56.796 56.287 0.151 0.000 1.036 290 K CB 1.182 33.756 32.500 0.124 0.000 0.935 290 K HN 0.869 nan 8.250 nan 0.000 0.564 291 G N 1.084 110.001 108.800 0.195 0.000 2.333 291 G HA2 0.289 4.247 3.960 -0.003 0.000 0.288 291 G HA3 0.289 4.247 3.960 -0.003 0.000 0.288 291 G C -2.219 172.800 174.900 0.198 0.000 1.286 291 G CA -0.689 44.569 45.100 0.264 0.000 0.865 291 G HN 0.126 nan 8.290 nan 0.000 0.506 292 I N -0.302 120.410 120.570 0.236 0.000 2.692 292 I HA 0.639 4.807 4.170 -0.003 0.000 0.293 292 I C -1.395 174.826 176.117 0.174 0.000 1.200 292 I CA -1.085 60.302 61.300 0.145 0.000 1.036 292 I CB 1.891 39.945 38.000 0.090 0.000 1.258 292 I HN 0.729 nan 8.210 nan 0.000 0.421 293 L N 8.967 130.256 121.223 0.109 0.000 2.305 293 L HA 0.663 5.001 4.340 -0.003 0.000 0.281 293 L C -0.727 176.162 176.870 0.032 0.000 1.085 293 L CA 0.120 55.025 54.840 0.108 0.000 0.813 293 L CB 1.399 43.491 42.059 0.055 0.000 1.157 293 L HN 0.434 nan 8.230 nan 0.000 0.436 294 V N 2.056 121.922 119.914 -0.079 0.000 3.126 294 V HA 0.671 4.789 4.120 -0.003 0.000 0.314 294 V C -0.799 175.184 176.094 -0.185 0.000 1.138 294 V CA -1.022 61.165 62.300 -0.188 0.000 1.034 294 V CB 1.847 33.441 31.823 -0.381 0.000 1.075 294 V HN 0.841 nan 8.190 nan 0.000 0.442 295 K N 1.351 121.616 120.400 -0.225 0.000 2.572 295 K HA 0.597 4.916 4.320 -0.003 0.000 0.244 295 K C -0.062 176.391 176.600 -0.244 0.000 0.965 295 K CA -0.223 55.843 56.287 -0.368 0.000 0.943 295 K CB 1.103 33.290 32.500 -0.522 0.000 1.154 295 K HN 1.250 nan 8.250 nan 0.000 0.447 296 G N 3.264 111.974 108.800 -0.150 0.000 2.370 296 G HA2 0.090 4.049 3.960 -0.003 0.000 0.272 296 G HA3 0.090 4.049 3.960 -0.003 0.000 0.272 296 G C 0.722 175.555 174.900 -0.111 0.000 1.208 296 G CA -0.534 44.555 45.100 -0.019 0.000 0.856 296 G HN 0.841 nan 8.290 nan 0.000 0.500 297 M N 2.592 122.093 119.600 -0.166 0.000 2.159 297 M HA -0.077 4.402 4.480 -0.003 0.000 0.263 297 M C 1.257 177.253 176.300 -0.507 0.000 1.063 297 M CA 1.718 56.781 55.300 -0.394 0.000 1.110 297 M CB -0.028 32.228 32.600 -0.574 0.000 1.374 297 M HN 0.702 nan 8.290 nan 0.000 0.411 298 Y N -1.312 119.000 120.300 0.020 0.000 2.524 298 Y HA 0.149 4.698 4.550 -0.003 0.000 0.270 298 Y C 1.897 177.817 175.900 0.033 0.000 1.094 298 Y CA 0.178 58.298 58.100 0.033 0.000 1.276 298 Y CB 0.246 38.736 38.460 0.049 0.000 1.130 298 Y HN 0.042 nan 8.280 nan 0.000 0.536 299 K N -0.000 120.492 120.400 0.153 0.000 2.352 299 K HA 0.356 4.674 4.320 -0.003 0.000 0.194 299 K C 0.666 177.324 176.600 0.097 0.000 1.038 299 K CA 0.672 57.028 56.287 0.115 0.000 1.023 299 K CB 0.416 32.976 32.500 0.100 0.000 0.840 299 K HN 0.327 nan 8.250 nan 0.000 0.519 300 G N -0.497 108.331 108.800 0.047 0.000 2.526 300 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.250 300 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.250 300 G C -1.148 173.778 174.900 0.044 0.000 1.289 300 G CA -0.878 44.233 45.100 0.018 0.000 0.947 300 G HN 0.016 nan 8.290 nan 0.000 0.517 301 Y N 0.607 120.968 120.300 0.101 0.000 2.346 301 Y HA 0.572 5.120 4.550 -0.003 0.000 0.330 301 Y C 0.899 176.921 175.900 0.202 0.000 1.178 301 Y CA 1.089 59.237 58.100 0.080 0.000 1.331 301 Y CB 1.068 39.560 38.460 0.054 0.000 1.253 301 Y HN 0.822 nan 8.280 nan 0.000 0.529 302 Y N 0.630 121.082 120.300 0.253 0.000 2.656 302 Y HA 0.585 5.134 4.550 -0.003 0.000 0.334 302 Y C -1.806 174.279 175.900 0.308 0.000 1.179 302 Y CA -2.374 55.860 58.100 0.224 0.000 1.050 302 Y CB 0.966 39.462 38.460 0.059 0.000 1.308 302 Y HN 0.593 nan 8.280 nan 0.000 0.456 303 W N 1.133 122.579 121.300 0.243 0.000 2.882 303 W HA 0.835 5.494 4.660 -0.003 0.000 0.345 303 W C -2.351 174.306 176.519 0.231 0.000 1.125 303 W CA -1.710 55.707 57.345 0.120 0.000 1.167 303 W CB 0.946 30.453 29.460 0.079 0.000 1.431 303 W HN 0.539 nan 8.180 nan 0.000 0.543 304 V N 2.941 122.986 119.914 0.218 0.000 2.448 304 V HA 0.255 4.373 4.120 -0.003 0.000 0.295 304 V C 0.125 176.285 176.094 0.111 0.000 1.025 304 V CA -0.972 61.368 62.300 0.066 0.000 0.859 304 V CB 1.327 33.229 31.823 0.132 0.000 0.988 304 V HN 0.534 nan 8.190 nan 0.000 0.431 305 K N 3.845 124.186 120.400 -0.099 0.000 2.234 305 K HA 0.776 5.094 4.320 -0.003 0.000 0.282 305 K C -0.442 176.224 176.600 0.111 0.000 1.039 305 K CA -0.050 56.295 56.287 0.097 0.000 0.928 305 K CB 1.159 33.630 32.500 -0.050 0.000 1.039 305 K HN 0.907 nan 8.250 nan 0.000 0.470 306 A N 3.350 126.269 122.820 0.166 0.000 2.608 306 A HA 0.238 4.557 4.320 -0.003 0.000 0.292 306 A C -0.558 177.124 177.584 0.163 0.000 1.066 306 A CA -0.769 51.350 52.037 0.138 0.000 0.676 306 A CB 1.208 20.285 19.000 0.128 0.000 1.277 306 A HN 0.816 nan 8.150 nan 0.000 0.413 307 D N 0.297 120.799 120.400 0.169 0.000 2.194 307 D HA 0.273 4.911 4.640 -0.003 0.000 0.204 307 D C 0.846 177.328 176.300 0.303 0.000 0.964 307 D CA 2.087 56.229 54.000 0.237 0.000 0.846 307 D CB 0.270 41.205 40.800 0.225 0.000 0.962 307 D HN 0.859 nan 8.370 nan 0.000 0.490 308 A N 0.111 123.075 122.820 0.239 0.000 2.475 308 A HA 0.578 4.896 4.320 -0.003 0.000 0.301 308 A C -1.033 176.649 177.584 0.164 0.000 1.059 308 A CA -0.539 51.629 52.037 0.218 0.000 0.710 308 A CB 2.120 21.283 19.000 0.271 0.000 1.288 308 A HN -0.097 nan 8.150 nan 0.000 0.408 309 V N 2.622 122.630 119.914 0.156 0.000 2.540 309 V HA 0.471 4.589 4.120 -0.003 0.000 0.302 309 V C -0.610 175.580 176.094 0.159 0.000 1.035 309 V CA -0.237 62.137 62.300 0.124 0.000 0.873 309 V CB 1.601 33.475 31.823 0.085 0.000 0.992 309 V HN 0.717 nan 8.190 nan 0.000 0.428 310 I N 5.671 126.316 120.570 0.124 0.000 2.382 310 I HA 0.386 4.555 4.170 -0.003 0.000 0.285 310 I C -0.503 175.661 176.117 0.078 0.000 1.007 310 I CA -0.393 60.983 61.300 0.127 0.000 1.142 310 I CB 1.407 39.455 38.000 0.080 0.000 1.289 310 I HN 0.325 nan 8.210 nan 0.000 0.453 311 L N 6.387 127.655 121.223 0.075 0.000 2.283 311 L HA 0.471 4.809 4.340 -0.003 0.000 0.287 311 L C 0.649 177.548 176.870 0.048 0.000 1.073 311 L CA -0.134 54.734 54.840 0.046 0.000 0.822 311 L CB 1.008 43.086 42.059 0.032 0.000 1.186 311 L HN 0.739 nan 8.230 nan 0.000 0.436 312 A N 1.404 124.246 122.820 0.037 0.000 3.176 312 A HA 0.269 4.587 4.320 -0.003 0.000 0.265 312 A C 0.852 178.452 177.584 0.026 0.000 0.936 312 A CA -0.278 51.783 52.037 0.040 0.000 1.033 312 A CB -0.095 18.933 19.000 0.046 0.000 1.158 312 A HN 0.714 nan 8.150 nan 0.000 0.485 313 T N -2.841 111.725 114.554 0.021 0.000 3.144 313 T HA 0.467 4.815 4.350 -0.003 0.000 0.249 313 T C 1.168 175.876 174.700 0.013 0.000 1.089 313 T CA 0.788 62.898 62.100 0.016 0.000 0.989 313 T CB -0.276 68.602 68.868 0.016 0.000 0.992 313 T HN 2.026 nan 8.240 nan 0.000 0.540 314 G N 0.230 109.034 108.800 0.006 0.000 2.698 314 G HA2 0.198 4.156 3.960 -0.003 0.000 0.233 314 G HA3 0.198 4.156 3.960 -0.003 0.000 0.233 314 G C 0.130 175.009 174.900 -0.036 0.000 1.352 314 G CA -0.548 44.538 45.100 -0.023 0.000 0.879 314 G HN 0.933 nan 8.290 nan 0.000 0.567 315 G N -1.858 106.882 108.800 -0.101 0.000 2.583 315 G HA2 0.758 4.716 3.960 -0.003 0.000 0.280 315 G HA3 0.758 4.716 3.960 -0.003 0.000 0.280 315 G C 0.310 175.215 174.900 0.009 0.000 1.376 315 G CA 0.249 45.284 45.100 -0.109 0.000 1.043 315 G HN 1.719 nan 8.290 nan 0.000 0.538 316 F N -2.075 117.825 119.950 -0.083 0.000 2.805 316 F HA 0.624 5.150 4.527 -0.003 0.000 0.317 316 F C 1.521 177.299 175.800 -0.036 0.000 1.146 316 F CA -0.232 57.740 58.000 -0.047 0.000 1.265 316 F CB 0.299 39.277 39.000 -0.036 0.000 0.992 316 F HN 0.353 nan 8.300 nan 0.000 0.511 317 A N 0.673 123.334 122.820 -0.265 0.000 2.172 317 A HA -0.069 4.250 4.320 -0.003 0.000 0.216 317 A C 2.148 179.710 177.584 -0.037 0.000 1.154 317 A CA 1.203 53.120 52.037 -0.200 0.000 0.701 317 A CB -0.362 18.512 19.000 -0.211 0.000 0.789 317 A HN 0.350 nan 8.150 nan 0.000 0.465 318 K N 0.639 121.044 120.400 0.008 0.000 2.366 318 K HA -0.015 4.304 4.320 -0.003 0.000 0.198 318 K C 0.535 177.179 176.600 0.074 0.000 1.044 318 K CA 0.376 56.687 56.287 0.040 0.000 0.973 318 K CB -0.147 32.378 32.500 0.041 0.000 0.767 318 K HN 0.343 nan 8.250 nan 0.000 0.475 319 N N 1.538 120.306 118.700 0.114 0.000 2.663 319 N HA -0.023 4.715 4.740 -0.003 0.000 0.250 319 N C -0.012 175.578 175.510 0.133 0.000 1.129 319 N CA 0.141 53.268 53.050 0.127 0.000 0.995 319 N CB -0.198 38.385 38.487 0.160 0.000 1.324 319 N HN 0.272 nan 8.380 nan 0.000 0.512 320 N N 2.069 120.825 118.700 0.093 0.000 2.309 320 N HA -0.148 4.591 4.740 -0.003 0.000 0.182 320 N C 1.115 176.669 175.510 0.073 0.000 1.018 320 N CA 0.673 53.774 53.050 0.085 0.000 0.876 320 N CB 0.294 38.828 38.487 0.078 0.000 0.972 320 N HN 0.659 nan 8.380 nan 0.000 0.434 321 E N 0.923 121.158 120.200 0.059 0.000 2.072 321 E HA -0.196 4.153 4.350 -0.003 0.000 0.191 321 E C 2.157 178.776 176.600 0.031 0.000 0.985 321 E CA 0.674 57.095 56.400 0.036 0.000 0.801 321 E CB -0.001 29.712 29.700 0.021 0.000 0.750 321 E HN 0.264 nan 8.360 nan 0.000 0.452 322 R N 0.098 120.622 120.500 0.040 0.000 2.073 322 R HA -0.088 4.250 4.340 -0.003 0.000 0.229 322 R C 2.347 178.705 176.300 0.095 0.000 1.120 322 R CA 1.196 57.297 56.100 0.000 0.000 0.967 322 R CB -0.149 30.090 30.300 -0.102 0.000 0.862 322 R HN 0.081 nan 8.270 nan 0.000 0.436 323 V N 1.224 121.268 119.914 0.216 0.000 2.287 323 V HA -0.269 3.850 4.120 -0.003 0.000 0.248 323 V C 2.435 178.581 176.094 0.086 0.000 1.053 323 V CA 2.073 64.504 62.300 0.219 0.000 1.027 323 V CB -0.737 31.170 31.823 0.139 0.000 0.646 323 V HN 0.580 nan 8.190 nan 0.000 0.447 324 A N -0.767 122.081 122.820 0.047 0.000 2.019 324 A HA -0.232 4.086 4.320 -0.003 0.000 0.219 324 A C 2.254 179.840 177.584 0.003 0.000 1.164 324 A CA 1.819 53.864 52.037 0.012 0.000 0.644 324 A CB -0.407 18.603 19.000 0.018 0.000 0.805 324 A HN 0.580 nan 8.150 nan 0.000 0.449 325 K N -0.684 119.720 120.400 0.006 0.000 2.155 325 K HA 0.057 4.375 4.320 -0.003 0.000 0.203 325 K C 1.643 178.234 176.600 -0.015 0.000 1.052 325 K CA 1.124 57.405 56.287 -0.011 0.000 0.948 325 K CB -0.219 32.266 32.500 -0.025 0.000 0.728 325 K HN 0.467 nan 8.250 nan 0.000 0.448 326 L N 0.020 121.244 121.223 0.002 0.000 2.249 326 L HA 0.003 4.341 4.340 -0.003 0.000 0.207 326 L C 0.579 177.437 176.870 -0.019 0.000 1.090 326 L CA 0.524 55.361 54.840 -0.005 0.000 0.802 326 L CB 0.298 42.387 42.059 0.050 0.000 0.947 326 L HN 0.068 nan 8.230 nan 0.000 0.453 327 D N -1.206 119.186 120.400 -0.014 0.000 2.364 327 D HA 0.182 4.821 4.640 -0.003 0.000 0.251 327 D C -2.086 174.182 176.300 -0.054 0.000 1.282 327 D CA -1.664 52.312 54.000 -0.040 0.000 0.927 327 D CB 1.500 42.272 40.800 -0.046 0.000 1.267 327 D HN -0.204 nan 8.370 nan 0.000 0.531 328 P HA -0.120 nan 4.420 nan 0.000 0.219 328 P C 1.296 178.567 177.300 -0.047 0.000 1.146 328 P CA 0.941 64.021 63.100 -0.033 0.000 0.808 328 P CB 0.224 31.912 31.700 -0.019 0.000 0.779 329 S N -1.516 114.138 115.700 -0.077 0.000 2.555 329 S HA 0.008 4.476 4.470 -0.003 0.000 0.230 329 S C 1.477 175.913 174.600 -0.272 0.000 0.978 329 S CA 0.569 58.713 58.200 -0.094 0.000 0.934 329 S CB -1.152 62.004 63.200 -0.074 0.000 0.766 329 S HN 0.133 nan 8.310 nan 0.000 0.533 330 L N 0.526 121.527 121.223 -0.371 0.000 2.628 330 L HA 0.318 4.656 4.340 -0.003 0.000 0.229 330 L C 0.945 177.658 176.870 -0.262 0.000 1.137 330 L CA -0.222 54.172 54.840 -0.743 0.000 0.909 330 L CB -0.077 41.684 42.059 -0.496 0.000 1.137 330 L HN 0.214 nan 8.230 nan 0.000 0.470 331 K N 0.836 121.206 120.400 -0.051 0.000 2.451 331 K HA 0.183 4.501 4.320 -0.003 0.000 0.280 331 K C 1.192 177.913 176.600 0.200 0.000 1.020 331 K CA 1.009 57.336 56.287 0.067 0.000 1.008 331 K CB 0.431 32.961 32.500 0.050 0.000 0.917 331 K HN 0.200 nan 8.250 nan 0.000 0.478 332 G N 3.400 112.308 108.800 0.180 0.000 2.225 332 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.254 332 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.254 332 G C -0.110 174.938 174.900 0.245 0.000 0.988 332 G CA -0.074 45.133 45.100 0.178 0.000 0.625 332 G HN 0.507 nan 8.290 nan 0.000 0.527 333 F N 1.084 121.042 119.950 0.013 0.000 2.496 333 F HA 0.545 5.070 4.527 -0.003 0.000 0.344 333 F C 1.535 177.339 175.800 0.007 0.000 1.155 333 F CA -0.953 57.054 58.000 0.011 0.000 1.302 333 F CB 0.341 39.354 39.000 0.022 0.000 1.159 333 F HN 0.036 nan 8.300 nan 0.000 0.595 334 I N 1.119 121.764 120.570 0.126 0.000 2.720 334 I HA 0.122 4.290 4.170 -0.003 0.000 0.287 334 I C 0.425 176.597 176.117 0.091 0.000 1.090 334 I CA -0.043 61.293 61.300 0.060 0.000 1.384 334 I CB 1.161 39.153 38.000 -0.013 0.000 1.420 334 I HN 0.472 nan 8.210 nan 0.000 0.575 335 S N 1.484 117.216 115.700 0.054 0.000 2.593 335 S HA 0.268 4.736 4.470 -0.003 0.000 0.297 335 S C 0.893 175.502 174.600 0.016 0.000 1.112 335 S CA -0.457 57.774 58.200 0.051 0.000 1.043 335 S CB 1.354 64.575 63.200 0.035 0.000 1.054 335 S HN 0.759 nan 8.310 nan 0.000 0.516 336 T N 0.725 115.300 114.554 0.034 0.000 3.113 336 T HA 0.170 4.518 4.350 -0.003 0.000 0.256 336 T C 0.503 175.204 174.700 0.002 0.000 1.131 336 T CA 0.160 62.270 62.100 0.016 0.000 1.074 336 T CB -0.664 68.268 68.868 0.106 0.000 0.944 336 T HN 0.569 nan 8.240 nan 0.000 0.516 337 N N 2.167 120.860 118.700 -0.011 0.000 2.463 337 N HA 0.292 5.030 4.740 -0.003 0.000 0.270 337 N C -0.184 175.316 175.510 -0.018 0.000 1.205 337 N CA -0.824 52.211 53.050 -0.024 0.000 0.974 337 N CB 0.727 39.191 38.487 -0.037 0.000 1.197 337 N HN 0.472 nan 8.380 nan 0.000 0.504 338 Q N 0.907 120.708 119.800 0.001 0.000 2.432 338 Q HA 0.129 4.467 4.340 -0.003 0.000 0.264 338 Q C -2.034 173.983 176.000 0.028 0.000 1.035 338 Q CA -0.804 55.015 55.803 0.027 0.000 0.908 338 Q CB 0.249 29.028 28.738 0.068 0.000 1.280 338 Q HN 0.343 nan 8.270 nan 0.000 0.455 339 P HA -0.101 nan 4.420 nan 0.000 0.222 339 P C 0.549 177.924 177.300 0.124 0.000 1.147 339 P CA 1.603 64.757 63.100 0.090 0.000 0.790 339 P CB 0.031 31.836 31.700 0.174 0.000 0.780 340 G N -0.379 108.496 108.800 0.126 0.000 3.233 340 G HA2 0.253 4.212 3.960 -0.003 0.000 0.227 340 G HA3 0.253 4.212 3.960 -0.003 0.000 0.227 340 G C 0.759 175.703 174.900 0.073 0.000 1.175 340 G CA 0.131 45.294 45.100 0.106 0.000 0.781 340 G HN 0.360 nan 8.290 nan 0.000 0.542 341 A N 1.038 123.893 122.820 0.058 0.000 3.091 341 A HA 0.482 4.800 4.320 -0.003 0.000 0.264 341 A C 1.221 178.846 177.584 0.068 0.000 1.673 341 A CA -0.048 52.013 52.037 0.040 0.000 1.362 341 A CB -0.334 18.666 19.000 -0.000 0.000 1.137 341 A HN 0.755 nan 8.150 nan 0.000 0.617 342 V N -1.831 118.135 119.914 0.086 0.000 3.528 342 V HA 0.555 4.673 4.120 -0.003 0.000 0.294 342 V C 1.060 177.227 176.094 0.121 0.000 1.404 342 V CA 0.476 62.841 62.300 0.109 0.000 1.065 342 V CB -0.584 31.282 31.823 0.071 0.000 0.904 342 V HN 1.584 nan 8.190 nan 0.000 0.435 343 G N 2.009 110.881 108.800 0.120 0.000 2.141 343 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.231 343 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.231 343 G C 0.458 175.366 174.900 0.012 0.000 0.984 343 G CA 0.509 45.661 45.100 0.087 0.000 0.660 343 G HN 0.705 nan 8.290 nan 0.000 0.525 344 D N 0.558 120.968 120.400 0.017 0.000 2.219 344 D HA -0.013 4.625 4.640 -0.003 0.000 0.205 344 D C 2.204 178.504 176.300 -0.000 0.000 0.970 344 D CA 1.619 55.619 54.000 0.000 0.000 0.851 344 D CB -1.104 39.699 40.800 0.005 0.000 0.943 344 D HN 0.668 nan 8.370 nan 0.000 0.488 345 G N 1.012 109.818 108.800 0.011 0.000 2.408 345 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.217 345 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.217 345 G C 1.911 176.811 174.900 0.001 0.000 1.150 345 G CA 0.418 45.523 45.100 0.008 0.000 0.776 345 G HN 0.288 nan 8.290 nan 0.000 0.542 346 L N 0.498 121.721 121.223 0.000 0.000 2.083 346 L HA -0.081 4.258 4.340 -0.003 0.000 0.209 346 L C 2.462 179.309 176.870 -0.037 0.000 1.083 346 L CA 1.154 55.983 54.840 -0.017 0.000 0.752 346 L CB -0.320 41.718 42.059 -0.034 0.000 0.899 346 L HN 0.124 nan 8.230 nan 0.000 0.433 347 D N -0.469 119.906 120.400 -0.042 0.000 2.144 347 D HA -0.145 4.493 4.640 -0.003 0.000 0.199 347 D C 2.311 178.593 176.300 -0.031 0.000 0.984 347 D CA 1.024 54.997 54.000 -0.044 0.000 0.834 347 D CB -0.230 40.544 40.800 -0.042 0.000 0.955 347 D HN 0.105 nan 8.370 nan 0.000 0.465 348 V N 1.556 121.458 119.914 -0.020 0.000 2.295 348 V HA -0.257 3.862 4.120 -0.003 0.000 0.246 348 V C 2.565 178.648 176.094 -0.019 0.000 1.049 348 V CA 1.872 64.163 62.300 -0.015 0.000 1.024 348 V CB -0.898 30.922 31.823 -0.005 0.000 0.648 348 V HN 0.189 nan 8.190 nan 0.000 0.447 349 A N -0.502 122.306 122.820 -0.019 0.000 1.865 349 A HA -0.285 4.034 4.320 -0.003 0.000 0.217 349 A C 2.212 179.776 177.584 -0.032 0.000 1.191 349 A CA 2.122 54.145 52.037 -0.025 0.000 0.623 349 A CB -0.606 18.381 19.000 -0.022 0.000 0.826 349 A HN 0.607 nan 8.150 nan 0.000 0.444 350 E N -0.336 119.842 120.200 -0.036 0.000 2.085 350 E HA -0.198 4.151 4.350 -0.003 0.000 0.194 350 E C 1.710 178.288 176.600 -0.037 0.000 0.994 350 E CA 1.193 57.569 56.400 -0.039 0.000 0.801 350 E CB -0.226 29.446 29.700 -0.046 0.000 0.743 350 E HN 0.542 nan 8.360 nan 0.000 0.453 351 N N 0.464 119.143 118.700 -0.035 0.000 2.289 351 N HA -0.111 4.627 4.740 -0.003 0.000 0.184 351 N C 1.388 176.877 175.510 -0.034 0.000 1.016 351 N CA 1.015 54.044 53.050 -0.035 0.000 0.872 351 N CB -0.150 38.318 38.487 -0.032 0.000 0.973 351 N HN 0.112 nan 8.380 nan 0.000 0.433 352 A N -0.449 122.351 122.820 -0.033 0.000 2.167 352 A HA 0.377 4.695 4.320 -0.003 0.000 0.214 352 A C 1.577 179.138 177.584 -0.038 0.000 1.151 352 A CA 1.130 53.146 52.037 -0.034 0.000 0.735 352 A CB -0.154 18.826 19.000 -0.033 0.000 0.802 352 A HN 0.336 nan 8.150 nan 0.000 0.467 353 G N -2.351 106.426 108.800 -0.038 0.000 2.192 353 G HA2 0.022 3.980 3.960 -0.003 0.000 0.193 353 G HA3 0.022 3.980 3.960 -0.003 0.000 0.193 353 G C 0.674 175.549 174.900 -0.041 0.000 0.999 353 G CA 0.045 45.122 45.100 -0.038 0.000 0.659 353 G HN 1.309 nan 8.290 nan 0.000 0.503 354 G N 0.311 109.085 108.800 -0.043 0.000 2.483 354 G HA2 0.683 4.642 3.960 -0.003 0.000 0.248 354 G HA3 0.683 4.642 3.960 -0.003 0.000 0.248 354 G C 0.331 175.208 174.900 -0.037 0.000 1.248 354 G CA 0.849 45.923 45.100 -0.044 0.000 0.838 354 G HN 1.492 nan 8.290 nan 0.000 0.566 355 A N 1.166 123.965 122.820 -0.034 0.000 2.306 355 A HA 0.781 5.100 4.320 -0.003 0.000 0.330 355 A C -0.023 177.546 177.584 -0.025 0.000 1.146 355 A CA -0.639 51.380 52.037 -0.029 0.000 0.827 355 A CB 0.960 19.945 19.000 -0.025 0.000 1.178 355 A HN 0.646 nan 8.150 nan 0.000 0.490 356 L N 0.868 122.077 121.223 -0.023 0.000 2.332 356 L HA 0.711 5.049 4.340 -0.003 0.000 0.269 356 L C 0.103 176.972 176.870 -0.002 0.000 1.016 356 L CA -0.792 54.039 54.840 -0.014 0.000 0.809 356 L CB 1.825 43.870 42.059 -0.024 0.000 1.280 356 L HN 0.955 nan 8.230 nan 0.000 0.447 357 K N -1.142 119.269 120.400 0.018 0.000 2.551 357 K HA 0.420 4.739 4.320 -0.003 0.000 0.269 357 K C -1.119 175.527 176.600 0.076 0.000 0.949 357 K CA -0.779 55.529 56.287 0.035 0.000 0.849 357 K CB 1.973 34.493 32.500 0.033 0.000 1.411 357 K HN 0.395 nan 8.250 nan 0.000 0.432 358 D N 0.631 121.090 120.400 0.099 0.000 3.076 358 D HA -0.155 4.483 4.640 -0.003 0.000 0.218 358 D C 0.799 177.181 176.300 0.136 0.000 1.156 358 D CA 1.177 55.300 54.000 0.204 0.000 0.921 358 D CB -0.557 40.420 40.800 0.295 0.000 1.113 358 D HN 0.656 nan 8.370 nan 0.000 0.418 359 M N -0.204 119.428 119.600 0.053 0.000 2.213 359 M HA -0.169 4.309 4.480 -0.003 0.000 0.263 359 M C 2.286 178.614 176.300 0.045 0.000 1.062 359 M CA 1.537 56.893 55.300 0.094 0.000 1.105 359 M CB -0.622 32.002 32.600 0.040 0.000 1.385 359 M HN 0.366 nan 8.290 nan 0.000 0.417 360 Q N 0.095 119.791 119.800 -0.173 0.000 2.437 360 Q HA -0.137 4.201 4.340 -0.003 0.000 0.210 360 Q C -0.486 175.365 176.000 -0.249 0.000 0.972 360 Q CA 0.889 56.542 55.803 -0.250 0.000 0.903 360 Q CB -0.775 27.723 28.738 -0.400 0.000 0.967 360 Q HN 0.413 nan 8.270 nan 0.000 0.486 361 Y N 1.357 121.699 120.300 0.070 0.000 2.556 361 Y HA 0.426 4.975 4.550 -0.002 0.000 0.352 361 Y C 0.121 176.060 175.900 0.066 0.000 1.006 361 Y CA -0.787 57.347 58.100 0.056 0.000 1.277 361 Y CB 0.315 38.807 38.460 0.054 0.000 1.136 361 Y HN -0.032 nan 8.280 nan 0.000 0.523 362 I N 3.998 124.670 120.570 0.170 0.000 2.404 362 I HA 0.218 4.386 4.170 -0.003 0.000 0.293 362 I C -0.504 175.721 176.117 0.181 0.000 0.992 362 I CA -0.863 60.506 61.300 0.115 0.000 1.149 362 I CB 1.557 39.575 38.000 0.029 0.000 1.315 362 I HN 0.471 nan 8.210 nan 0.000 0.446 363 F N 6.315 126.298 119.950 0.055 0.000 2.444 363 F HA 0.543 5.068 4.527 -0.003 0.000 0.360 363 F C 0.379 176.236 175.800 0.096 0.000 1.106 363 F CA -0.715 57.333 58.000 0.080 0.000 1.170 363 F CB 0.575 39.648 39.000 0.122 0.000 1.113 363 F HN 0.523 nan 8.300 nan 0.000 0.521 364 A N 6.488 129.525 122.820 0.361 0.000 2.252 364 A HA 0.226 4.545 4.320 -0.003 0.000 0.309 364 A C -0.851 176.971 177.584 0.397 0.000 1.285 364 A CA -0.541 51.676 52.037 0.300 0.000 0.900 364 A CB 0.098 19.178 19.000 0.133 0.000 1.157 364 A HN 0.846 nan 8.150 nan 0.000 0.536 365 H N 5.397 124.662 119.070 0.326 0.000 2.610 365 H HA 0.233 4.787 4.556 -0.003 0.000 0.336 365 H C -1.794 173.590 175.328 0.095 0.000 1.087 365 H CA -1.699 54.479 56.048 0.217 0.000 1.405 365 H CB 1.758 31.424 29.762 -0.161 0.000 1.460 365 H HN 0.390 nan 8.280 nan 0.000 0.538 366 P HA -0.071 nan 4.420 nan 0.000 0.221 366 P C 0.388 177.789 177.300 0.168 0.000 1.150 366 P CA 0.936 64.110 63.100 0.123 0.000 0.800 366 P CB 0.244 31.951 31.700 0.012 0.000 0.787 367 T N -2.317 112.429 114.554 0.320 0.000 3.427 367 T HA 0.469 4.818 4.350 -0.003 0.000 0.306 367 T C -0.282 174.384 174.700 -0.057 0.000 1.733 367 T CA -0.802 61.365 62.100 0.110 0.000 1.599 367 T CB -0.708 68.207 68.868 0.078 0.000 0.964 367 T HN -0.198 nan 8.240 nan 0.000 0.701 368 L N 2.682 123.855 121.223 -0.083 0.000 2.349 368 L HA 0.505 4.843 4.340 -0.003 0.000 0.275 368 L C 0.706 177.496 176.870 -0.135 0.000 1.115 368 L CA 0.064 54.818 54.840 -0.143 0.000 0.820 368 L CB 1.280 43.280 42.059 -0.098 0.000 1.135 368 L HN 0.634 nan 8.230 nan 0.000 0.445 369 S N 3.064 118.676 115.700 -0.146 0.000 2.525 369 S HA 0.059 4.527 4.470 -0.003 0.000 0.285 369 S C 1.284 175.816 174.600 -0.113 0.000 1.283 369 S CA -0.527 57.596 58.200 -0.129 0.000 1.072 369 S CB 0.723 63.861 63.200 -0.104 0.000 0.867 369 S HN 0.533 nan 8.310 nan 0.000 0.492 370 V N 6.373 126.213 119.914 -0.124 0.000 2.343 370 V HA -0.126 3.992 4.120 -0.003 0.000 0.247 370 V C 2.602 178.643 176.094 -0.090 0.000 1.051 370 V CA 2.155 64.385 62.300 -0.117 0.000 1.036 370 V CB -0.665 31.076 31.823 -0.137 0.000 0.654 370 V HN 0.934 nan 8.190 nan 0.000 0.451 371 K N -0.117 120.240 120.400 -0.072 0.000 2.057 371 K HA -0.109 4.209 4.320 -0.003 0.000 0.206 371 K C 1.939 178.507 176.600 -0.054 0.000 1.050 371 K CA 1.543 57.800 56.287 -0.051 0.000 0.935 371 K CB -0.340 32.145 32.500 -0.025 0.000 0.715 371 K HN 0.524 nan 8.250 nan 0.000 0.439 372 G N -1.049 107.722 108.800 -0.048 0.000 2.887 372 G HA2 0.106 4.064 3.960 -0.003 0.000 0.211 372 G HA3 0.106 4.064 3.960 -0.003 0.000 0.211 372 G C 0.781 175.637 174.900 -0.073 0.000 1.152 372 G CA 0.375 45.452 45.100 -0.039 0.000 0.769 372 G HN 0.466 nan 8.290 nan 0.000 0.541 373 G N -0.619 108.128 108.800 -0.088 0.000 2.203 373 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.263 373 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.263 373 G C 0.360 175.191 174.900 -0.114 0.000 1.012 373 G CA 0.944 45.981 45.100 -0.105 0.000 0.749 373 G HN 1.547 nan 8.290 nan 0.000 0.512 374 V N -3.552 116.304 119.914 -0.096 0.000 2.960 374 V HA 0.843 4.962 4.120 -0.003 0.000 0.315 374 V C 0.789 176.819 176.094 -0.107 0.000 1.087 374 V CA -1.205 61.041 62.300 -0.091 0.000 0.982 374 V CB 1.981 33.782 31.823 -0.037 0.000 1.039 374 V HN 0.430 nan 8.190 nan 0.000 0.437 375 M N 2.406 121.927 119.600 -0.131 0.000 2.245 375 M HA 0.421 4.899 4.480 -0.003 0.000 0.344 375 M C -1.027 175.160 176.300 -0.188 0.000 1.170 375 M CA 0.144 55.287 55.300 -0.262 0.000 1.135 375 M CB 1.091 33.482 32.600 -0.349 0.000 1.574 375 M HN 0.689 nan 8.290 nan 0.000 0.452 376 V N 4.278 124.007 119.914 -0.309 0.000 2.384 376 V HA 0.201 4.320 4.120 -0.003 0.000 0.287 376 V C 0.368 176.359 176.094 -0.172 0.000 1.020 376 V CA -0.682 61.357 62.300 -0.435 0.000 0.850 376 V CB 1.433 32.908 31.823 -0.581 0.000 0.987 376 V HN 0.952 nan 8.190 nan 0.000 0.436 377 T N 2.557 117.123 114.554 0.021 0.000 2.940 377 T HA -0.006 4.342 4.350 -0.003 0.000 0.309 377 T C 1.270 176.019 174.700 0.082 0.000 1.056 377 T CA 0.386 62.550 62.100 0.107 0.000 1.137 377 T CB 0.550 69.509 68.868 0.151 0.000 0.976 377 T HN 0.951 nan 8.240 nan 0.000 0.547 378 E N 2.724 122.996 120.200 0.121 0.000 2.209 378 E HA -0.171 4.178 4.350 -0.003 0.000 0.196 378 E C 2.054 178.664 176.600 0.017 0.000 0.993 378 E CA 1.121 57.548 56.400 0.045 0.000 0.819 378 E CB -0.311 29.399 29.700 0.018 0.000 0.745 378 E HN 0.811 nan 8.360 nan 0.000 0.477 379 A N 0.215 123.053 122.820 0.030 0.000 2.070 379 A HA -0.109 4.209 4.320 -0.003 0.000 0.220 379 A C 2.270 179.834 177.584 -0.033 0.000 1.159 379 A CA 1.042 53.082 52.037 0.005 0.000 0.656 379 A CB -0.320 18.689 19.000 0.016 0.000 0.800 379 A HN 0.215 nan 8.150 nan 0.000 0.453 380 V N -0.089 119.795 119.914 -0.051 0.000 2.343 380 V HA -0.276 3.842 4.120 -0.003 0.000 0.247 380 V C 2.626 178.657 176.094 -0.105 0.000 1.051 380 V CA 2.311 64.525 62.300 -0.144 0.000 1.036 380 V CB -0.763 30.949 31.823 -0.184 0.000 0.654 380 V HN 0.561 nan 8.190 nan 0.000 0.451 381 R N 0.106 120.574 120.500 -0.054 0.000 2.073 381 R HA -0.009 4.330 4.340 -0.003 0.000 0.229 381 R C 2.544 178.830 176.300 -0.023 0.000 1.120 381 R CA 1.208 57.285 56.100 -0.038 0.000 0.967 381 R CB -0.860 29.414 30.300 -0.044 0.000 0.862 381 R HN 0.562 nan 8.270 nan 0.000 0.436 382 G N 1.345 110.133 108.800 -0.020 0.000 2.469 382 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.220 382 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.220 382 G C 1.088 175.986 174.900 -0.004 0.000 1.136 382 G CA 1.021 46.116 45.100 -0.007 0.000 0.759 382 G HN 0.265 nan 8.290 nan 0.000 0.562 383 N N 0.117 118.805 118.700 -0.020 0.000 2.461 383 N HA 0.272 5.010 4.740 -0.003 0.000 0.188 383 N C 1.438 176.952 175.510 0.006 0.000 1.134 383 N CA 1.020 54.059 53.050 -0.018 0.000 0.878 383 N CB 0.475 38.935 38.487 -0.045 0.000 0.972 383 N HN 0.456 nan 8.380 nan 0.000 0.456 384 G N -1.904 106.908 108.800 0.020 0.000 2.370 384 G HA2 -0.050 3.908 3.960 -0.003 0.000 0.174 384 G HA3 -0.050 3.908 3.960 -0.003 0.000 0.174 384 G C 0.176 175.121 174.900 0.076 0.000 1.002 384 G CA -0.140 45.005 45.100 0.076 0.000 0.730 384 G HN 0.475 nan 8.290 nan 0.000 0.497 385 A N 0.439 123.281 122.820 0.037 0.000 2.406 385 A HA 0.745 5.064 4.320 -0.003 0.000 0.243 385 A C 0.715 178.270 177.584 -0.049 0.000 1.082 385 A CA 0.482 52.565 52.037 0.077 0.000 0.786 385 A CB 0.075 19.148 19.000 0.122 0.000 1.029 385 A HN 1.540 nan 8.150 nan 0.000 0.495 386 I N -1.829 118.674 120.570 -0.112 0.000 2.982 386 I HA 0.733 4.901 4.170 -0.003 0.000 0.312 386 I C -0.848 175.180 176.117 -0.149 0.000 1.041 386 I CA -1.071 60.075 61.300 -0.257 0.000 1.053 386 I CB 1.496 39.201 38.000 -0.492 0.000 1.248 386 I HN 0.445 nan 8.210 nan 0.000 0.471 387 L N 3.686 124.768 121.223 -0.235 0.000 2.322 387 L HA 0.680 5.019 4.340 -0.003 0.000 0.281 387 L C -0.471 176.315 176.870 -0.140 0.000 1.014 387 L CA -0.936 53.791 54.840 -0.188 0.000 0.815 387 L CB 1.852 43.688 42.059 -0.373 0.000 1.247 387 L HN 0.613 nan 8.230 nan 0.000 0.421 388 V N -0.133 119.866 119.914 0.141 0.000 2.914 388 V HA 0.653 4.771 4.120 -0.003 0.000 0.314 388 V C -0.533 175.826 176.094 0.442 0.000 1.084 388 V CA -0.855 61.593 62.300 0.247 0.000 0.963 388 V CB 1.821 33.711 31.823 0.111 0.000 1.025 388 V HN 0.835 nan 8.190 nan 0.000 0.432 389 N N 2.561 121.479 118.700 0.362 0.000 2.476 389 N HA 0.366 5.105 4.740 -0.003 0.000 0.287 389 N C 0.722 176.303 175.510 0.119 0.000 1.262 389 N CA -0.630 52.491 53.050 0.118 0.000 0.980 389 N CB 0.332 38.724 38.487 -0.158 0.000 1.163 389 N HN 0.690 nan 8.380 nan 0.000 0.592 390 R N -1.081 119.459 120.500 0.067 0.000 2.193 390 R HA -0.048 4.291 4.340 -0.003 0.000 0.229 390 R C 0.329 176.629 176.300 0.000 0.000 1.110 390 R CA 1.137 57.268 56.100 0.051 0.000 0.988 390 R CB -0.055 30.269 30.300 0.040 0.000 0.871 390 R HN 0.609 nan 8.270 nan 0.000 0.458 391 E N -1.331 118.871 120.200 0.005 0.000 2.489 391 E HA 0.147 4.495 4.350 -0.003 0.000 0.193 391 E C 0.754 177.358 176.600 0.006 0.000 1.057 391 E CA 0.623 57.024 56.400 0.002 0.000 0.866 391 E CB 0.792 30.497 29.700 0.009 0.000 0.916 391 E HN 0.430 nan 8.360 nan 0.000 0.500 392 G N 0.707 109.512 108.800 0.008 0.000 2.143 392 G HA2 -0.342 3.617 3.960 -0.003 0.000 0.248 392 G HA3 -0.342 3.617 3.960 -0.003 0.000 0.248 392 G C 0.094 175.018 174.900 0.040 0.000 0.991 392 G CA 0.473 45.572 45.100 -0.002 0.000 0.689 392 G HN 0.245 nan 8.290 nan 0.000 0.522 393 K N -0.405 120.052 120.400 0.094 0.000 2.281 393 K HA 0.691 5.009 4.320 -0.003 0.000 0.242 393 K C 0.735 177.446 176.600 0.185 0.000 0.971 393 K CA -0.971 55.394 56.287 0.130 0.000 0.834 393 K CB 1.344 33.935 32.500 0.151 0.000 1.181 393 K HN 0.192 nan 8.250 nan 0.000 0.435 394 R N 0.885 121.467 120.500 0.137 0.000 2.641 394 R HA 0.179 4.517 4.340 -0.003 0.000 0.269 394 R C 0.127 176.384 176.300 -0.072 0.000 1.074 394 R CA 0.229 56.309 56.100 -0.035 0.000 1.133 394 R CB 0.220 30.522 30.300 0.002 0.000 1.029 394 R HN 0.712 nan 8.270 nan 0.000 0.488 395 F N -1.821 117.786 119.950 -0.571 0.000 3.031 395 F HA 0.405 4.930 4.527 -0.003 0.000 0.365 395 F C -0.606 174.549 175.800 -1.076 0.000 1.128 395 F CA -0.610 56.977 58.000 -0.688 0.000 1.068 395 F CB 0.574 39.433 39.000 -0.235 0.000 1.280 395 F HN 0.212 nan 8.300 nan 0.000 0.529 396 V N 1.459 120.472 119.914 -1.501 0.000 3.147 396 V HA 0.403 4.521 4.120 -0.003 0.000 0.299 396 V C -1.403 174.342 176.094 -0.582 0.000 1.302 396 V CA -0.937 60.855 62.300 -0.846 0.000 1.015 396 V CB 1.954 33.474 31.823 -0.505 0.000 1.086 396 V HN 0.258 nan 8.190 nan 0.000 0.437 397 N N 3.180 121.760 118.700 -0.200 0.000 2.427 397 N HA 0.094 4.833 4.740 -0.003 0.000 0.269 397 N C 0.738 176.164 175.510 -0.140 0.000 1.235 397 N CA 0.573 53.582 53.050 -0.067 0.000 0.934 397 N CB 1.284 39.785 38.487 0.022 0.000 1.121 397 N HN 0.704 nan 8.380 nan 0.000 0.480 398 E N 2.566 122.670 120.200 -0.160 0.000 2.333 398 E HA -0.095 4.253 4.350 -0.003 0.000 0.198 398 E C 0.798 177.342 176.600 -0.094 0.000 1.007 398 E CA 1.000 57.307 56.400 -0.156 0.000 0.845 398 E CB -0.200 29.405 29.700 -0.157 0.000 0.766 398 E HN 0.844 nan 8.360 nan 0.000 0.507 399 I N -2.493 118.043 120.570 -0.058 0.000 3.736 399 I HA 0.285 4.453 4.170 -0.003 0.000 0.338 399 I C 0.510 176.599 176.117 -0.047 0.000 1.558 399 I CA -0.488 60.785 61.300 -0.045 0.000 1.147 399 I CB 0.500 38.488 38.000 -0.019 0.000 1.275 399 I HN -0.232 nan 8.210 nan 0.000 0.454 400 T N 1.648 116.165 114.554 -0.061 0.000 2.754 400 T HA 0.285 4.633 4.350 -0.003 0.000 0.286 400 T C 0.857 175.502 174.700 -0.091 0.000 0.997 400 T CA 0.237 62.300 62.100 -0.062 0.000 0.982 400 T CB 0.782 69.618 68.868 -0.054 0.000 1.027 400 T HN 0.585 nan 8.240 nan 0.000 0.529 401 T N 0.720 115.212 114.554 -0.104 0.000 2.802 401 T HA 0.406 4.754 4.350 -0.003 0.000 0.305 401 T C 1.640 176.219 174.700 -0.202 0.000 1.053 401 T CA -0.272 61.735 62.100 -0.156 0.000 1.058 401 T CB 0.291 69.062 68.868 -0.161 0.000 0.988 401 T HN 0.695 nan 8.240 nan 0.000 0.539 402 A N 1.823 124.447 122.820 -0.326 0.000 1.908 402 A HA -0.141 4.177 4.320 -0.003 0.000 0.218 402 A C 2.066 179.483 177.584 -0.278 0.000 1.181 402 A CA 1.845 53.649 52.037 -0.390 0.000 0.627 402 A CB -1.078 17.420 19.000 -0.837 0.000 0.818 402 A HN 1.009 nan 8.150 nan 0.000 0.445 403 D N 0.268 120.503 120.400 -0.276 0.000 2.104 403 D HA -0.212 4.426 4.640 -0.003 0.000 0.194 403 D C 1.658 177.905 176.300 -0.087 0.000 0.994 403 D CA 1.844 55.752 54.000 -0.154 0.000 0.830 403 D CB -0.653 40.067 40.800 -0.133 0.000 0.959 403 D HN 0.503 nan 8.370 nan 0.000 0.452 404 K N 0.343 120.691 120.400 -0.085 0.000 2.097 404 K HA 0.095 4.413 4.320 -0.003 0.000 0.205 404 K C 2.309 178.891 176.600 -0.029 0.000 1.050 404 K CA 1.061 57.322 56.287 -0.044 0.000 0.938 404 K CB -0.145 32.330 32.500 -0.043 0.000 0.718 404 K HN 0.214 nan 8.250 nan 0.000 0.442 405 A N 1.070 123.857 122.820 -0.055 0.000 1.898 405 A HA -0.120 4.199 4.320 -0.003 0.000 0.216 405 A C 2.236 179.830 177.584 0.017 0.000 1.181 405 A CA 1.622 53.639 52.037 -0.033 0.000 0.620 405 A CB -0.436 18.516 19.000 -0.081 0.000 0.819 405 A HN 0.135 nan 8.150 nan 0.000 0.442 406 S N -0.089 115.613 115.700 0.004 0.000 2.368 406 S HA -0.045 4.423 4.470 -0.003 0.000 0.225 406 S C 2.346 176.985 174.600 0.064 0.000 1.030 406 S CA 1.170 59.401 58.200 0.052 0.000 0.999 406 S CB -0.513 62.724 63.200 0.063 0.000 0.844 406 S HN 0.796 nan 8.310 nan 0.000 0.459 407 A N 1.859 124.705 122.820 0.042 0.000 1.873 407 A HA -0.075 4.243 4.320 -0.003 0.000 0.218 407 A C 2.393 180.007 177.584 0.049 0.000 1.193 407 A CA 2.066 54.129 52.037 0.042 0.000 0.629 407 A CB -1.336 17.680 19.000 0.026 0.000 0.826 407 A HN 0.546 nan 8.150 nan 0.000 0.447 408 A N -0.252 122.613 122.820 0.076 0.000 1.908 408 A HA -0.124 4.194 4.320 -0.003 0.000 0.218 408 A C 2.150 179.775 177.584 0.069 0.000 1.181 408 A CA 1.667 53.780 52.037 0.127 0.000 0.627 408 A CB -0.668 18.479 19.000 0.245 0.000 0.818 408 A HN 0.538 nan 8.150 nan 0.000 0.445 409 I N -0.553 120.087 120.570 0.117 0.000 2.226 409 I HA -0.234 3.934 4.170 -0.003 0.000 0.245 409 I C 2.168 178.233 176.117 -0.086 0.000 1.100 409 I CA 1.085 62.388 61.300 0.004 0.000 1.374 409 I CB -0.319 37.729 38.000 0.080 0.000 1.057 409 I HN 0.265 nan 8.210 nan 0.000 0.413 410 L N 0.503 121.715 121.223 -0.019 0.000 2.376 410 L HA -0.067 4.272 4.340 -0.003 0.000 0.219 410 L C 2.438 179.280 176.870 -0.046 0.000 1.133 410 L CA 0.597 55.427 54.840 -0.017 0.000 0.816 410 L CB -0.444 41.649 42.059 0.057 0.000 0.933 410 L HN 0.200 nan 8.230 nan 0.000 0.449 411 A N -1.436 121.346 122.820 -0.064 0.000 2.238 411 A HA 0.056 4.374 4.320 -0.003 0.000 0.208 411 A C 0.919 178.417 177.584 -0.143 0.000 1.177 411 A CA 0.171 52.163 52.037 -0.075 0.000 0.804 411 A CB -0.078 18.897 19.000 -0.041 0.000 0.823 411 A HN 0.218 nan 8.150 nan 0.000 0.482 412 Q N -0.135 119.524 119.800 -0.234 0.000 2.212 412 Q HA 0.301 4.639 4.340 -0.003 0.000 0.238 412 Q C -0.349 175.543 176.000 -0.180 0.000 0.955 412 Q CA -0.210 55.413 55.803 -0.299 0.000 0.906 412 Q CB 0.124 28.533 28.738 -0.549 0.000 1.215 412 Q HN 0.215 nan 8.270 nan 0.000 0.478 413 T N 1.087 115.552 114.554 -0.149 0.000 2.831 413 T HA 0.265 4.613 4.350 -0.003 0.000 0.291 413 T C 1.088 175.738 174.700 -0.083 0.000 0.981 413 T CA 1.127 63.172 62.100 -0.091 0.000 1.174 413 T CB -0.186 68.643 68.868 -0.066 0.000 0.929 413 T HN 0.795 nan 8.240 nan 0.000 0.532 414 G N 3.527 112.285 108.800 -0.070 0.000 2.179 414 G HA2 -0.351 3.608 3.960 -0.003 0.000 0.260 414 G HA3 -0.351 3.608 3.960 -0.003 0.000 0.260 414 G C 0.402 175.249 174.900 -0.089 0.000 0.977 414 G CA 0.157 45.217 45.100 -0.066 0.000 0.641 414 G HN 0.823 nan 8.290 nan 0.000 0.533 415 K N -1.078 119.259 120.400 -0.104 0.000 3.071 415 K HA -0.174 4.144 4.320 -0.003 0.000 0.265 415 K C 0.476 176.998 176.600 -0.130 0.000 1.060 415 K CA 1.112 57.331 56.287 -0.113 0.000 0.767 415 K CB -2.024 30.415 32.500 -0.101 0.000 1.241 415 K HN 1.840 nan 8.250 nan 0.000 0.486 416 S N -1.917 113.697 115.700 -0.144 0.000 2.625 416 S HA 0.910 5.378 4.470 -0.003 0.000 0.271 416 S C -0.975 173.523 174.600 -0.170 0.000 1.161 416 S CA -0.510 57.591 58.200 -0.165 0.000 0.820 416 S CB 2.725 65.806 63.200 -0.199 0.000 1.137 416 S HN 0.575 nan 8.310 nan 0.000 0.470 417 A N 0.026 122.734 122.820 -0.187 0.000 2.568 417 A HA 0.835 5.153 4.320 -0.003 0.000 0.291 417 A C -2.337 175.108 177.584 -0.231 0.000 1.159 417 A CA -0.824 51.186 52.037 -0.046 0.000 0.679 417 A CB 0.660 19.790 19.000 0.216 0.000 1.285 417 A HN 0.882 nan 8.150 nan 0.000 0.428 418 Y N -0.433 119.916 120.300 0.082 0.000 2.425 418 Y HA 0.572 5.121 4.550 -0.003 0.000 0.344 418 Y C -0.169 175.757 175.900 0.043 0.000 0.969 418 Y CA -0.435 57.690 58.100 0.041 0.000 1.052 418 Y CB 1.950 40.420 38.460 0.016 0.000 1.215 418 Y HN 0.570 nan 8.280 nan 0.000 0.451 419 L N 4.869 126.189 121.223 0.162 0.000 2.349 419 L HA 0.336 4.675 4.340 -0.003 0.000 0.275 419 L C -0.725 176.256 176.870 0.184 0.000 1.115 419 L CA -0.269 54.673 54.840 0.170 0.000 0.820 419 L CB 0.387 42.568 42.059 0.203 0.000 1.135 419 L HN 0.432 nan 8.230 nan 0.000 0.445 420 I N 4.397 125.056 120.570 0.149 0.000 2.436 420 I HA 0.485 4.654 4.170 -0.003 0.000 0.289 420 I C -0.295 175.928 176.117 0.176 0.000 1.010 420 I CA -0.413 60.921 61.300 0.057 0.000 1.098 420 I CB 1.208 39.213 38.000 0.010 0.000 1.266 420 I HN 0.459 nan 8.210 nan 0.000 0.434 421 F N 4.081 124.143 119.950 0.187 0.000 2.789 421 F HA 0.788 5.313 4.527 -0.003 0.000 0.319 421 F C -0.847 175.144 175.800 0.318 0.000 1.168 421 F CA -0.984 57.132 58.000 0.194 0.000 0.934 421 F CB 1.112 40.181 39.000 0.114 0.000 1.375 421 F HN 0.403 nan 8.300 nan 0.000 0.480 422 D N -1.173 119.521 120.400 0.490 0.000 2.712 422 D HA 0.242 4.881 4.640 -0.003 0.000 0.252 422 D C -0.192 176.345 176.300 0.396 0.000 1.123 422 D CA -0.323 53.864 54.000 0.310 0.000 1.109 422 D CB 0.375 41.241 40.800 0.110 0.000 1.313 422 D HN 0.514 nan 8.370 nan 0.000 0.629 423 D N -0.701 119.838 120.400 0.233 0.000 2.269 423 D HA -0.099 4.539 4.640 -0.003 0.000 0.208 423 D C 1.976 178.346 176.300 0.116 0.000 0.963 423 D CA 1.287 55.407 54.000 0.200 0.000 0.864 423 D CB 0.079 40.959 40.800 0.134 0.000 0.936 423 D HN 0.450 nan 8.370 nan 0.000 0.505 424 S N 0.133 115.892 115.700 0.098 0.000 2.355 424 S HA -0.116 4.352 4.470 -0.003 0.000 0.222 424 S C 2.262 176.899 174.600 0.063 0.000 1.031 424 S CA 0.852 59.094 58.200 0.070 0.000 0.993 424 S CB -0.699 62.541 63.200 0.066 0.000 0.859 424 S HN 0.045 nan 8.310 nan 0.000 0.453 425 V N 2.694 122.667 119.914 0.098 0.000 2.261 425 V HA -0.168 3.950 4.120 -0.003 0.000 0.246 425 V C 2.959 179.018 176.094 -0.060 0.000 1.047 425 V CA 2.242 64.558 62.300 0.027 0.000 1.015 425 V CB -0.943 30.910 31.823 0.049 0.000 0.642 425 V HN 0.536 nan 8.190 nan 0.000 0.446 426 R N 0.265 120.751 120.500 -0.023 0.000 2.096 426 R HA -0.249 4.089 4.340 -0.003 0.000 0.240 426 R C 2.360 178.617 176.300 -0.071 0.000 1.139 426 R CA 2.144 58.183 56.100 -0.101 0.000 0.952 426 R CB -0.238 30.013 30.300 -0.082 0.000 0.854 426 R HN 0.446 nan 8.270 nan 0.000 0.436 427 K N -0.098 120.290 120.400 -0.021 0.000 2.283 427 K HA -0.061 4.257 4.320 -0.003 0.000 0.202 427 K C 1.962 178.546 176.600 -0.026 0.000 1.048 427 K CA 1.428 57.705 56.287 -0.016 0.000 0.948 427 K CB 0.093 32.597 32.500 0.006 0.000 0.742 427 K HN 0.301 nan 8.250 nan 0.000 0.458 428 S N 0.105 115.786 115.700 -0.031 0.000 2.527 428 S HA -0.010 4.459 4.470 -0.003 0.000 0.222 428 S C 0.503 175.073 174.600 -0.049 0.000 0.985 428 S CA 0.010 58.191 58.200 -0.031 0.000 0.921 428 S CB 0.110 63.296 63.200 -0.024 0.000 0.772 428 S HN 0.145 nan 8.310 nan 0.000 0.529 429 L N 1.957 123.137 121.223 -0.072 0.000 2.518 429 L HA 0.453 4.792 4.340 -0.003 0.000 0.262 429 L C 0.945 177.762 176.870 -0.089 0.000 0.982 429 L CA 0.089 54.882 54.840 -0.078 0.000 0.873 429 L CB 1.409 43.411 42.059 -0.095 0.000 1.198 429 L HN 0.183 nan 8.230 nan 0.000 0.427 430 S N 1.837 117.492 115.700 -0.075 0.000 2.442 430 S HA -0.186 4.282 4.470 -0.003 0.000 0.236 430 S C 1.783 176.317 174.600 -0.111 0.000 1.007 430 S CA 1.158 59.310 58.200 -0.079 0.000 0.965 430 S CB -0.234 62.928 63.200 -0.063 0.000 0.773 430 S HN 0.654 nan 8.310 nan 0.000 0.504 431 K N 1.961 122.286 120.400 -0.126 0.000 2.152 431 K HA 0.053 4.372 4.320 -0.003 0.000 0.206 431 K C 1.686 178.091 176.600 -0.324 0.000 1.048 431 K CA 1.473 57.635 56.287 -0.208 0.000 0.933 431 K CB -0.827 31.587 32.500 -0.145 0.000 0.721 431 K HN 0.575 nan 8.250 nan 0.000 0.447 432 I N 0.988 121.456 120.570 -0.170 0.000 2.335 432 I HA -0.267 3.901 4.170 -0.003 0.000 0.251 432 I C 1.271 177.323 176.117 -0.108 0.000 1.129 432 I CA 1.275 62.526 61.300 -0.081 0.000 1.402 432 I CB -0.381 37.531 38.000 -0.148 0.000 1.069 432 I HN 0.212 nan 8.210 nan 0.000 0.424 433 D N 1.073 121.398 120.400 -0.124 0.000 2.263 433 D HA -0.139 4.499 4.640 -0.003 0.000 0.208 433 D C 2.053 178.293 176.300 -0.100 0.000 0.971 433 D CA 0.855 54.808 54.000 -0.078 0.000 0.867 433 D CB -0.132 40.636 40.800 -0.053 0.000 0.929 433 D HN 0.298 nan 8.370 nan 0.000 0.492 434 K N 0.348 120.612 120.400 -0.227 0.000 2.097 434 K HA -0.099 4.219 4.320 -0.003 0.000 0.205 434 K C 2.148 178.632 176.600 -0.192 0.000 1.050 434 K CA 0.643 56.786 56.287 -0.240 0.000 0.938 434 K CB -0.681 31.604 32.500 -0.359 0.000 0.718 434 K HN 0.423 nan 8.250 nan 0.000 0.442 435 Y N 0.797 121.104 120.300 0.012 0.000 2.293 435 Y HA -0.043 4.505 4.550 -0.003 0.000 0.291 435 Y C 2.324 178.246 175.900 0.038 0.000 1.137 435 Y CA 0.363 58.481 58.100 0.030 0.000 1.202 435 Y CB -0.409 38.075 38.460 0.039 0.000 0.990 435 Y HN -0.101 nan 8.280 nan 0.000 0.537 436 I N -0.171 120.487 120.570 0.146 0.000 2.202 436 I HA -0.229 3.939 4.170 -0.003 0.000 0.242 436 I C 2.683 178.816 176.117 0.026 0.000 1.091 436 I CA 1.480 62.841 61.300 0.102 0.000 1.368 436 I CB -0.774 37.277 38.000 0.085 0.000 1.058 436 I HN 0.291 nan 8.210 nan 0.000 0.410 437 G N 0.786 109.591 108.800 0.009 0.000 2.422 437 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.218 437 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.218 437 G C 1.608 176.486 174.900 -0.036 0.000 1.146 437 G CA 0.347 45.432 45.100 -0.024 0.000 0.769 437 G HN 0.238 nan 8.290 nan 0.000 0.547 438 L N 0.801 122.052 121.223 0.046 0.000 2.362 438 L HA 0.232 4.570 4.340 -0.003 0.000 0.219 438 L C 2.039 178.938 176.870 0.049 0.000 1.134 438 L CA 1.581 56.477 54.840 0.093 0.000 0.807 438 L CB -0.231 41.922 42.059 0.156 0.000 0.927 438 L HN 0.475 nan 8.230 nan 0.000 0.447 439 G N -1.528 107.277 108.800 0.009 0.000 2.131 439 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.223 439 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.223 439 G C 0.665 175.591 174.900 0.043 0.000 0.990 439 G CA 0.501 45.600 45.100 -0.002 0.000 0.671 439 G HN 0.852 nan 8.290 nan 0.000 0.521 440 V N -3.464 116.500 119.914 0.083 0.000 3.376 440 V HA 0.808 4.926 4.120 -0.003 0.000 0.313 440 V C 0.847 177.007 176.094 0.109 0.000 1.393 440 V CA 0.797 63.145 62.300 0.079 0.000 1.125 440 V CB 0.633 32.494 31.823 0.064 0.000 1.037 440 V HN 1.727 nan 8.190 nan 0.000 0.440 441 A N 2.161 125.067 122.820 0.144 0.000 2.978 441 A HA 0.768 5.086 4.320 -0.003 0.000 0.341 441 A C -2.459 175.234 177.584 0.182 0.000 1.105 441 A CA -1.399 50.752 52.037 0.189 0.000 0.819 441 A CB 0.091 19.261 19.000 0.283 0.000 1.080 441 A HN 0.402 nan 8.150 nan 0.000 0.476 442 P HA 0.209 nan 4.420 nan 0.000 0.267 442 P C 0.072 177.374 177.300 0.004 0.000 1.200 442 P CA 0.564 63.696 63.100 0.053 0.000 0.772 442 P CB 1.094 32.811 31.700 0.029 0.000 0.855 443 T N -0.391 114.118 114.554 -0.075 0.000 2.883 443 T HA 0.725 5.074 4.350 -0.003 0.000 0.296 443 T C -1.648 172.936 174.700 -0.192 0.000 1.117 443 T CA -0.368 61.569 62.100 -0.273 0.000 1.006 443 T CB 1.255 69.865 68.868 -0.430 0.000 1.191 443 T HN 0.610 nan 8.240 nan 0.000 0.508 444 A N 1.420 124.112 122.820 -0.214 0.000 2.586 444 A HA 0.574 4.892 4.320 -0.003 0.000 0.291 444 A C -0.589 176.957 177.584 -0.063 0.000 1.062 444 A CA -0.218 51.757 52.037 -0.104 0.000 0.666 444 A CB 0.916 19.879 19.000 -0.061 0.000 1.281 444 A HN 0.828 nan 8.150 nan 0.000 0.421 445 D N -0.027 120.361 120.400 -0.020 0.000 2.328 445 D HA 0.257 4.896 4.640 -0.003 0.000 0.226 445 D C 0.473 176.866 176.300 0.155 0.000 1.066 445 D CA 0.866 54.876 54.000 0.016 0.000 0.861 445 D CB 0.075 40.867 40.800 -0.013 0.000 0.912 445 D HN 0.908 nan 8.370 nan 0.000 0.521 446 S N -1.246 114.551 115.700 0.162 0.000 2.556 446 S HA 0.389 4.857 4.470 -0.003 0.000 0.271 446 S C 0.409 174.963 174.600 -0.076 0.000 1.135 446 S CA -0.946 57.316 58.200 0.102 0.000 0.858 446 S CB 0.924 64.136 63.200 0.021 0.000 1.114 446 S HN -0.004 nan 8.310 nan 0.000 0.468 447 L N 2.055 123.088 121.223 -0.317 0.000 2.217 447 L HA 0.030 4.369 4.340 -0.003 0.000 0.211 447 L C 2.396 179.149 176.870 -0.195 0.000 1.107 447 L CA 0.610 55.239 54.840 -0.352 0.000 0.783 447 L CB -0.517 41.258 42.059 -0.473 0.000 0.919 447 L HN 0.672 nan 8.230 nan 0.000 0.442 448 V N 0.202 120.033 119.914 -0.138 0.000 2.295 448 V HA -0.308 3.811 4.120 -0.003 0.000 0.246 448 V C 2.496 178.538 176.094 -0.086 0.000 1.049 448 V CA 1.860 64.102 62.300 -0.097 0.000 1.024 448 V CB -0.404 31.378 31.823 -0.068 0.000 0.648 448 V HN 0.428 nan 8.190 nan 0.000 0.447 449 K N -0.494 119.862 120.400 -0.072 0.000 2.026 449 K HA -0.112 4.206 4.320 -0.003 0.000 0.208 449 K C 2.180 178.733 176.600 -0.078 0.000 1.048 449 K CA 1.295 57.546 56.287 -0.061 0.000 0.929 449 K CB -0.317 32.158 32.500 -0.042 0.000 0.713 449 K HN 0.295 nan 8.250 nan 0.000 0.439 450 L N 0.517 121.682 121.223 -0.096 0.000 1.989 450 L HA -0.197 4.142 4.340 -0.003 0.000 0.211 450 L C 2.401 179.185 176.870 -0.142 0.000 1.071 450 L CA 1.951 56.721 54.840 -0.116 0.000 0.749 450 L CB -0.961 41.018 42.059 -0.134 0.000 0.890 450 L HN 0.408 nan 8.230 nan 0.000 0.431 451 G N -0.219 108.486 108.800 -0.158 0.000 2.440 451 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.218 451 G HA3 -0.373 3.585 3.960 -0.003 0.000 0.218 451 G C 1.574 176.393 174.900 -0.135 0.000 1.154 451 G CA 1.144 46.140 45.100 -0.173 0.000 0.767 451 G HN 0.270 nan 8.290 nan 0.000 0.552 452 K N 0.447 120.787 120.400 -0.100 0.000 2.063 452 K HA 0.015 4.334 4.320 -0.003 0.000 0.208 452 K C 2.472 179.030 176.600 -0.070 0.000 1.048 452 K CA 1.427 57.669 56.287 -0.075 0.000 0.928 452 K CB -0.468 31.997 32.500 -0.057 0.000 0.713 452 K HN 0.375 nan 8.250 nan 0.000 0.442 453 M N 0.328 119.885 119.600 -0.072 0.000 2.159 453 M HA -0.095 4.383 4.480 -0.003 0.000 0.263 453 M C 1.191 177.456 176.300 -0.057 0.000 1.063 453 M CA 1.498 56.764 55.300 -0.056 0.000 1.110 453 M CB -0.022 32.546 32.600 -0.052 0.000 1.374 453 M HN 0.045 nan 8.290 nan 0.000 0.411 454 E N -0.437 119.703 120.200 -0.101 0.000 2.476 454 E HA 0.177 4.525 4.350 -0.003 0.000 0.196 454 E C 0.876 177.400 176.600 -0.127 0.000 1.029 454 E CA 0.426 56.760 56.400 -0.110 0.000 0.896 454 E CB 0.461 30.010 29.700 -0.250 0.000 1.012 454 E HN 0.576 nan 8.360 nan 0.000 0.475 455 G N 1.934 110.668 108.800 -0.109 0.000 2.182 455 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.248 455 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.248 455 G C 0.122 174.945 174.900 -0.130 0.000 1.042 455 G CA 0.134 45.184 45.100 -0.083 0.000 0.775 455 G HN 0.243 nan 8.290 nan 0.000 0.501 456 I N 0.388 120.843 120.570 -0.190 0.000 2.433 456 I HA 0.249 4.418 4.170 -0.003 0.000 0.292 456 I C 0.155 176.194 176.117 -0.130 0.000 1.001 456 I CA -1.024 60.158 61.300 -0.197 0.000 1.119 456 I CB 1.640 39.444 38.000 -0.327 0.000 1.289 456 I HN 0.103 nan 8.210 nan 0.000 0.438 457 D N 5.073 125.419 120.400 -0.089 0.000 2.502 457 D HA -0.044 4.595 4.640 -0.003 0.000 0.249 457 D C 1.185 177.437 176.300 -0.079 0.000 1.188 457 D CA 0.493 54.452 54.000 -0.068 0.000 0.890 457 D CB 1.482 42.255 40.800 -0.045 0.000 1.140 457 D HN 0.802 nan 8.370 nan 0.000 0.505 458 G N 4.482 113.234 108.800 -0.080 0.000 2.418 458 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.217 458 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.217 458 G C 1.526 176.379 174.900 -0.078 0.000 1.158 458 G CA 0.586 45.633 45.100 -0.088 0.000 0.771 458 G HN 0.524 nan 8.290 nan 0.000 0.545 459 K N 0.495 120.861 120.400 -0.056 0.000 2.155 459 K HA 0.208 4.526 4.320 -0.003 0.000 0.203 459 K C 2.860 179.437 176.600 -0.039 0.000 1.052 459 K CA 0.790 57.050 56.287 -0.045 0.000 0.948 459 K CB -0.102 32.379 32.500 -0.032 0.000 0.728 459 K HN 0.258 nan 8.250 nan 0.000 0.448 460 A N 1.244 124.043 122.820 -0.036 0.000 1.968 460 A HA -0.104 4.214 4.320 -0.003 0.000 0.217 460 A C 2.054 179.620 177.584 -0.030 0.000 1.169 460 A CA 0.905 52.929 52.037 -0.021 0.000 0.638 460 A CB -0.375 18.618 19.000 -0.012 0.000 0.812 460 A HN 0.216 nan 8.150 nan 0.000 0.446 461 L N -0.169 121.019 121.223 -0.059 0.000 2.093 461 L HA -0.089 4.250 4.340 -0.003 0.000 0.208 461 L C 2.368 179.182 176.870 -0.095 0.000 1.085 461 L CA 2.742 57.533 54.840 -0.082 0.000 0.755 461 L CB -1.023 40.959 42.059 -0.128 0.000 0.904 461 L HN 0.344 nan 8.230 nan 0.000 0.435 462 T N -0.585 113.909 114.554 -0.101 0.000 2.777 462 T HA -0.215 4.134 4.350 -0.003 0.000 0.266 462 T C 1.702 176.372 174.700 -0.051 0.000 1.040 462 T CA 1.576 63.614 62.100 -0.103 0.000 1.141 462 T CB -0.202 68.612 68.868 -0.091 0.000 0.868 462 T HN 0.568 nan 8.240 nan 0.000 0.444 463 E N 0.541 120.724 120.200 -0.028 0.000 2.106 463 E HA -0.155 4.193 4.350 -0.003 0.000 0.192 463 E C 2.029 178.641 176.600 0.020 0.000 0.984 463 E CA 1.321 57.720 56.400 -0.002 0.000 0.806 463 E CB -0.182 29.519 29.700 0.001 0.000 0.750 463 E HN 0.337 nan 8.360 nan 0.000 0.458 464 T N 0.508 115.073 114.554 0.019 0.000 2.746 464 T HA -0.114 4.234 4.350 -0.003 0.000 0.267 464 T C 1.875 176.621 174.700 0.077 0.000 1.039 464 T CA 1.418 63.548 62.100 0.050 0.000 1.142 464 T CB -0.105 68.784 68.868 0.034 0.000 0.866 464 T HN 0.049 nan 8.240 nan 0.000 0.444 465 V N 1.325 121.263 119.914 0.040 0.000 2.548 465 V HA -0.050 4.069 4.120 -0.003 0.000 0.249 465 V C 2.772 178.940 176.094 0.124 0.000 1.055 465 V CA 1.387 63.738 62.300 0.086 0.000 1.065 465 V CB -1.001 30.825 31.823 0.005 0.000 0.681 465 V HN 0.498 nan 8.190 nan 0.000 0.462 466 A N 0.820 123.679 122.820 0.066 0.000 1.902 466 A HA -0.249 4.069 4.320 -0.003 0.000 0.217 466 A C 2.304 179.927 177.584 0.066 0.000 1.181 466 A CA 2.121 54.193 52.037 0.060 0.000 0.623 466 A CB -0.482 18.537 19.000 0.032 0.000 0.818 466 A HN 0.536 nan 8.150 nan 0.000 0.443 467 R N -1.549 118.996 120.500 0.075 0.000 2.073 467 R HA -0.192 4.146 4.340 -0.003 0.000 0.234 467 R C 2.005 178.358 176.300 0.089 0.000 1.134 467 R CA 2.115 58.257 56.100 0.071 0.000 0.952 467 R CB -0.997 29.349 30.300 0.077 0.000 0.850 467 R HN 0.510 nan 8.270 nan 0.000 0.433 468 Y N 1.489 121.811 120.300 0.036 0.000 2.114 468 Y HA -0.245 4.303 4.550 -0.003 0.000 0.282 468 Y C 1.622 177.547 175.900 0.041 0.000 1.165 468 Y CA 2.282 60.408 58.100 0.044 0.000 1.148 468 Y CB -0.383 38.107 38.460 0.050 0.000 0.972 468 Y HN 0.236 nan 8.280 nan 0.000 0.504 469 N N -0.566 118.144 118.700 0.017 0.000 2.223 469 N HA -0.184 4.554 4.740 -0.003 0.000 0.185 469 N C 2.156 177.608 175.510 -0.095 0.000 1.016 469 N CA 1.384 54.406 53.050 -0.047 0.000 0.863 469 N CB -0.680 37.848 38.487 0.068 0.000 0.983 469 N HN 0.410 nan 8.380 nan 0.000 0.429 470 S N 0.428 116.092 115.700 -0.060 0.000 2.383 470 S HA 0.055 4.523 4.470 -0.003 0.000 0.227 470 S C 1.894 176.437 174.600 -0.094 0.000 1.026 470 S CA 0.480 58.647 58.200 -0.055 0.000 0.981 470 S CB -0.122 63.064 63.200 -0.023 0.000 0.818 470 S HN 0.230 nan 8.310 nan 0.000 0.472 471 L N 0.859 121.993 121.223 -0.148 0.000 2.093 471 L HA -0.015 4.323 4.340 -0.003 0.000 0.208 471 L C 2.524 179.263 176.870 -0.217 0.000 1.085 471 L CA 0.745 55.484 54.840 -0.168 0.000 0.755 471 L CB -0.724 41.236 42.059 -0.165 0.000 0.904 471 L HN 0.211 nan 8.230 nan 0.000 0.435 472 V N 0.252 119.968 119.914 -0.330 0.000 2.255 472 V HA -0.295 3.823 4.120 -0.003 0.000 0.247 472 V C 2.688 178.708 176.094 -0.124 0.000 1.051 472 V CA 2.271 64.418 62.300 -0.254 0.000 1.018 472 V CB -0.606 31.058 31.823 -0.266 0.000 0.641 472 V HN 0.582 nan 8.190 nan 0.000 0.445 473 S N 0.973 116.617 115.700 -0.094 0.000 2.368 473 S HA -0.198 4.270 4.470 -0.003 0.000 0.225 473 S C 2.074 176.646 174.600 -0.047 0.000 1.030 473 S CA 1.525 59.693 58.200 -0.053 0.000 0.999 473 S CB -0.749 62.429 63.200 -0.037 0.000 0.844 473 S HN 0.736 nan 8.310 nan 0.000 0.459 474 S N 1.181 116.848 115.700 -0.055 0.000 2.481 474 S HA 0.293 4.761 4.470 -0.003 0.000 0.231 474 S C 1.741 176.315 174.600 -0.043 0.000 0.996 474 S CA 0.797 58.971 58.200 -0.043 0.000 0.942 474 S CB -0.847 62.329 63.200 -0.041 0.000 0.768 474 S HN 1.448 nan 8.310 nan 0.000 0.520 475 G N 0.263 109.029 108.800 -0.055 0.000 2.143 475 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.249 475 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.249 475 G C -0.130 174.747 174.900 -0.039 0.000 0.981 475 G CA 0.385 45.458 45.100 -0.045 0.000 0.665 475 G HN 0.882 nan 8.290 nan 0.000 0.528 476 K N 0.355 120.727 120.400 -0.046 0.000 2.513 476 K HA 0.525 4.843 4.320 -0.003 0.000 0.251 476 K C -1.655 174.924 176.600 -0.035 0.000 0.939 476 K CA -0.779 55.489 56.287 -0.032 0.000 0.793 476 K CB 1.552 34.036 32.500 -0.026 0.000 1.241 476 K HN 0.001 nan 8.250 nan 0.000 0.431 477 D N 3.054 123.447 120.400 -0.013 0.000 2.456 477 D HA 0.087 4.725 4.640 -0.003 0.000 0.219 477 D C 0.408 176.704 176.300 -0.006 0.000 1.126 477 D CA -0.319 53.687 54.000 0.009 0.000 0.890 477 D CB 1.048 41.893 40.800 0.076 0.000 1.025 477 D HN 0.625 nan 8.370 nan 0.000 0.511 478 T N -0.021 114.513 114.554 -0.034 0.000 3.113 478 T HA -0.026 4.322 4.350 -0.003 0.000 0.256 478 T C 0.941 175.566 174.700 -0.125 0.000 1.131 478 T CA 0.263 62.326 62.100 -0.062 0.000 1.074 478 T CB 0.227 69.061 68.868 -0.057 0.000 0.944 478 T HN 0.137 nan 8.240 nan 0.000 0.516 479 D N 0.945 121.251 120.400 -0.156 0.000 2.146 479 D HA 0.148 4.786 4.640 -0.003 0.000 0.209 479 D C 0.862 176.727 176.300 -0.725 0.000 0.973 479 D CA 0.900 54.651 54.000 -0.415 0.000 0.860 479 D CB -0.101 40.518 40.800 -0.302 0.000 1.015 479 D HN 0.528 nan 8.370 nan 0.000 0.465 480 F N -0.042 119.923 119.950 0.025 0.000 2.729 480 F HA 0.210 4.735 4.527 -0.003 0.000 0.315 480 F C 0.120 175.924 175.800 0.008 0.000 1.102 480 F CA -0.238 57.769 58.000 0.012 0.000 1.204 480 F CB 0.597 39.594 39.000 -0.005 0.000 1.052 480 F HN -0.252 nan 8.300 nan 0.000 0.551 481 E N 0.522 120.781 120.200 0.098 0.000 2.791 481 E HA -0.292 4.056 4.350 -0.003 0.000 0.271 481 E C 0.584 177.229 176.600 0.075 0.000 1.044 481 E CA 0.190 56.628 56.400 0.064 0.000 0.814 481 E CB -1.145 28.580 29.700 0.042 0.000 1.400 481 E HN 0.466 nan 8.360 nan 0.000 0.423 482 R N 1.836 122.401 120.500 0.108 0.000 2.480 482 R HA 0.013 4.351 4.340 -0.003 0.000 0.303 482 R C -1.267 175.068 176.300 0.059 0.000 0.985 482 R CA -0.468 55.684 56.100 0.087 0.000 1.051 482 R CB 0.591 30.969 30.300 0.130 0.000 0.935 482 R HN -0.078 nan 8.270 nan 0.000 0.410 483 P HA -0.057 nan 4.420 nan 0.000 0.236 483 P C -0.707 176.606 177.300 0.022 0.000 1.177 483 P CA 0.695 63.809 63.100 0.024 0.000 0.773 483 P CB 0.222 31.931 31.700 0.014 0.000 0.878 484 N N 0.717 119.436 118.700 0.032 0.000 2.410 484 N HA 0.278 5.016 4.740 -0.003 0.000 0.287 484 N C -1.429 174.112 175.510 0.052 0.000 1.044 484 N CA -0.442 52.626 53.050 0.031 0.000 0.881 484 N CB 1.467 39.968 38.487 0.025 0.000 1.405 484 N HN -0.134 nan 8.380 nan 0.000 0.490 485 L N 5.639 126.887 121.223 0.041 0.000 2.462 485 L HA 0.428 4.767 4.340 -0.003 0.000 0.255 485 L C -1.445 175.450 176.870 0.042 0.000 1.076 485 L CA -1.077 53.798 54.840 0.058 0.000 0.920 485 L CB 1.852 43.898 42.059 -0.022 0.000 1.214 485 L HN 0.427 nan 8.230 nan 0.000 0.472 486 P HA 0.076 nan 4.420 nan 0.000 0.230 486 P C 0.183 177.515 177.300 0.054 0.000 1.168 486 P CA 0.446 63.575 63.100 0.048 0.000 0.793 486 P CB 0.714 32.441 31.700 0.045 0.000 0.851 487 R N -0.604 119.949 120.500 0.088 0.000 2.626 487 R HA 0.638 4.976 4.340 -0.003 0.000 0.274 487 R C -0.989 175.390 176.300 0.133 0.000 1.031 487 R CA -0.719 55.438 56.100 0.095 0.000 0.898 487 R CB 2.431 32.795 30.300 0.105 0.000 1.222 487 R HN -0.074 nan 8.270 nan 0.000 0.455 488 A N 3.417 126.299 122.820 0.103 0.000 2.354 488 A HA 0.398 4.717 4.320 -0.003 0.000 0.269 488 A C 0.024 177.717 177.584 0.181 0.000 1.109 488 A CA -0.396 51.715 52.037 0.123 0.000 0.800 488 A CB 0.261 19.305 19.000 0.073 0.000 1.045 488 A HN 0.629 nan 8.150 nan 0.000 0.489 489 L N 3.134 124.506 121.223 0.249 0.000 2.358 489 L HA 0.288 4.626 4.340 -0.003 0.000 0.274 489 L C 0.787 177.816 176.870 0.266 0.000 1.136 489 L CA 0.089 55.090 54.840 0.267 0.000 0.970 489 L CB -0.739 41.505 42.059 0.308 0.000 1.314 489 L HN 1.031 nan 8.230 nan 0.000 0.427 490 N N 0.603 119.406 118.700 0.171 0.000 2.073 490 N HA 0.021 4.759 4.740 -0.003 0.000 0.227 490 N C -0.165 175.368 175.510 0.037 0.000 1.367 490 N CA -0.457 52.674 53.050 0.134 0.000 0.775 490 N CB 0.760 39.321 38.487 0.123 0.000 1.234 490 N HN 0.470 nan 8.380 nan 0.000 0.512 491 E N 1.435 121.636 120.200 0.003 0.000 2.133 491 E HA 0.454 4.802 4.350 -0.003 0.000 0.274 491 E C 0.736 177.279 176.600 -0.095 0.000 0.930 491 E CA 0.163 56.548 56.400 -0.024 0.000 0.770 491 E CB 1.150 30.859 29.700 0.015 0.000 1.104 491 E HN 0.368 nan 8.360 nan 0.000 0.403 492 G N 4.314 113.047 108.800 -0.113 0.000 2.539 492 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.256 492 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.256 492 G C -0.112 174.592 174.900 -0.326 0.000 1.233 492 G CA -0.070 44.946 45.100 -0.141 0.000 0.936 492 G HN 0.643 nan 8.290 nan 0.000 0.571 493 N N -0.632 117.889 118.700 -0.299 0.000 2.379 493 N HA 0.627 5.366 4.740 -0.003 0.000 0.260 493 N C -0.519 174.573 175.510 -0.698 0.000 1.254 493 N CA 0.056 52.829 53.050 -0.461 0.000 0.958 493 N CB 0.187 38.451 38.487 -0.373 0.000 1.208 493 N HN 0.467 nan 8.380 nan 0.000 0.532 494 Y N -0.397 119.677 120.300 -0.376 0.000 2.468 494 Y HA 0.449 4.997 4.550 -0.003 0.000 0.342 494 Y C -0.644 174.853 175.900 -0.673 0.000 1.021 494 Y CA -0.545 57.346 58.100 -0.348 0.000 1.079 494 Y CB 1.033 39.370 38.460 -0.205 0.000 1.226 494 Y HN 0.366 nan 8.280 nan 0.000 0.460 495 Y N 0.471 120.606 120.300 -0.276 0.000 2.524 495 Y HA 0.805 5.353 4.550 -0.003 0.000 0.344 495 Y C -0.261 175.370 175.900 -0.448 0.000 1.012 495 Y CA -1.320 56.510 58.100 -0.451 0.000 1.068 495 Y CB 2.086 39.997 38.460 -0.915 0.000 1.249 495 Y HN 0.644 nan 8.280 nan 0.000 0.468 496 A N 2.679 125.445 122.820 -0.091 0.000 2.414 496 A HA 0.880 5.198 4.320 -0.003 0.000 0.306 496 A C -1.437 176.221 177.584 0.124 0.000 1.054 496 A CA -0.671 51.374 52.037 0.014 0.000 0.724 496 A CB 0.930 19.955 19.000 0.041 0.000 1.267 496 A HN 0.715 nan 8.150 nan 0.000 0.418 497 I N 1.582 122.261 120.570 0.182 0.000 2.468 497 I HA 0.244 4.412 4.170 -0.003 0.000 0.284 497 I C -0.016 176.110 176.117 0.015 0.000 1.038 497 I CA -0.217 61.153 61.300 0.117 0.000 1.083 497 I CB 1.882 39.933 38.000 0.085 0.000 1.223 497 I HN 0.819 nan 8.210 nan 0.000 0.443 498 E N 6.322 126.447 120.200 -0.124 0.000 2.344 498 E HA 0.377 4.725 4.350 -0.003 0.000 0.270 498 E C -0.999 175.415 176.600 -0.310 0.000 1.021 498 E CA -0.323 55.750 56.400 -0.545 0.000 0.887 498 E CB 1.130 30.494 29.700 -0.560 0.000 0.997 498 E HN 0.462 nan 8.360 nan 0.000 0.429 499 V N 0.976 120.711 119.914 -0.299 0.000 2.962 499 V HA 0.799 4.917 4.120 -0.003 0.000 0.313 499 V C -0.331 175.675 176.094 -0.146 0.000 1.099 499 V CA -0.702 61.496 62.300 -0.170 0.000 0.971 499 V CB 1.931 33.694 31.823 -0.100 0.000 1.028 499 V HN 0.646 nan 8.190 nan 0.000 0.430 500 T N 2.740 117.232 114.554 -0.103 0.000 2.853 500 T HA 0.662 5.010 4.350 -0.003 0.000 0.311 500 T C -3.154 171.528 174.700 -0.030 0.000 1.307 500 T CA -1.195 60.852 62.100 -0.089 0.000 1.019 500 T CB 2.483 71.262 68.868 -0.147 0.000 1.264 500 T HN 0.726 nan 8.240 nan 0.000 0.497 501 P HA 0.512 nan 4.420 nan 0.000 0.271 501 P C -0.670 176.745 177.300 0.191 0.000 1.218 501 P CA 0.000 63.191 63.100 0.152 0.000 0.780 501 P CB 0.762 32.614 31.700 0.254 0.000 0.901 502 G N 0.408 109.359 108.800 0.252 0.000 2.672 502 G HA2 0.505 4.463 3.960 -0.003 0.000 0.292 502 G HA3 0.505 4.463 3.960 -0.003 0.000 0.292 502 G C -1.335 173.732 174.900 0.279 0.000 1.375 502 G CA -0.660 44.595 45.100 0.258 0.000 0.890 502 G HN 0.304 nan 8.290 nan 0.000 0.476 503 V N 0.675 120.726 119.914 0.228 0.000 2.488 503 V HA 0.292 4.410 4.120 -0.003 0.000 0.277 503 V C 0.712 176.907 176.094 0.168 0.000 1.046 503 V CA 0.269 62.667 62.300 0.164 0.000 0.986 503 V CB 0.964 32.840 31.823 0.088 0.000 0.989 503 V HN 0.990 nan 8.190 nan 0.000 0.475 504 H N 2.925 122.013 119.070 0.030 0.000 2.573 504 H HA 0.326 4.880 4.556 -0.003 0.000 0.236 504 H C 0.205 175.460 175.328 -0.122 0.000 0.907 504 H CA 0.659 56.664 56.048 -0.072 0.000 1.058 504 H CB 0.612 30.305 29.762 -0.115 0.000 1.417 504 H HN 0.780 nan 8.280 nan 0.000 0.425 505 H N -0.543 118.355 119.070 -0.287 0.000 2.996 505 H HA 0.456 5.010 4.556 -0.003 0.000 0.368 505 H C -1.302 173.899 175.328 -0.211 0.000 1.185 505 H CA -0.238 55.591 56.048 -0.364 0.000 1.160 505 H CB 1.565 31.034 29.762 -0.490 0.000 1.820 505 H HN 0.206 nan 8.280 nan 0.000 0.547 506 T N 3.136 117.406 114.554 -0.473 0.000 2.821 506 T HA 0.209 4.558 4.350 -0.003 0.000 0.307 506 T C 0.796 175.426 174.700 -0.116 0.000 1.034 506 T CA -0.848 61.020 62.100 -0.387 0.000 0.953 506 T CB 0.799 69.066 68.868 -1.002 0.000 0.968 506 T HN 0.528 nan 8.240 nan 0.000 0.462 507 M N 2.697 122.399 119.600 0.169 0.000 2.374 507 M HA 0.211 4.689 4.480 -0.003 0.000 0.264 507 M C 1.552 177.978 176.300 0.209 0.000 1.067 507 M CA 0.732 56.199 55.300 0.279 0.000 1.103 507 M CB -0.349 32.433 32.600 0.303 0.000 1.402 507 M HN 0.864 nan 8.290 nan 0.000 0.444 508 G N -1.225 107.692 108.800 0.196 0.000 2.547 508 G HA2 0.607 4.565 3.960 -0.003 0.000 0.291 508 G HA3 0.607 4.565 3.960 -0.003 0.000 0.291 508 G C 0.013 175.003 174.900 0.151 0.000 1.211 508 G CA -0.120 45.089 45.100 0.181 0.000 0.950 508 G HN 0.510 nan 8.290 nan 0.000 0.504 509 G N -2.281 106.582 108.800 0.104 0.000 2.367 509 G HA2 0.423 4.381 3.960 -0.003 0.000 0.272 509 G HA3 0.423 4.381 3.960 -0.003 0.000 0.272 509 G C -0.936 173.978 174.900 0.023 0.000 1.271 509 G CA 0.099 45.243 45.100 0.073 0.000 0.893 509 G HN 1.404 nan 8.290 nan 0.000 0.485 510 V N 1.602 121.517 119.914 0.003 0.000 2.715 510 V HA 0.538 4.656 4.120 -0.003 0.000 0.299 510 V C 0.971 177.048 176.094 -0.029 0.000 1.054 510 V CA 0.012 62.302 62.300 -0.016 0.000 1.077 510 V CB 1.040 32.850 31.823 -0.021 0.000 0.972 510 V HN 0.815 nan 8.190 nan 0.000 0.484 511 M N 8.052 127.634 119.600 -0.030 0.000 2.217 511 M HA 0.428 4.907 4.480 -0.003 0.000 0.352 511 M C -0.407 175.866 176.300 -0.044 0.000 1.376 511 M CA 0.164 55.443 55.300 -0.034 0.000 1.107 511 M CB 0.185 32.770 32.600 -0.025 0.000 1.723 511 M HN 0.703 nan 8.290 nan 0.000 0.461 512 I N 1.212 121.751 120.570 -0.052 0.000 3.002 512 I HA 0.699 4.867 4.170 -0.003 0.000 0.310 512 I C -0.944 175.164 176.117 -0.015 0.000 1.087 512 I CA -1.149 60.127 61.300 -0.041 0.000 1.017 512 I CB 1.915 39.889 38.000 -0.043 0.000 1.226 512 I HN 0.574 nan 8.210 nan 0.000 0.443 513 D N 0.379 120.786 120.400 0.012 0.000 2.539 513 D HA 0.220 4.858 4.640 -0.003 0.000 0.276 513 D C 1.090 177.447 176.300 0.096 0.000 1.206 513 D CA -0.024 53.999 54.000 0.039 0.000 1.081 513 D CB 0.446 41.263 40.800 0.027 0.000 1.142 513 D HN 0.761 nan 8.370 nan 0.000 0.595 514 T N -3.361 111.253 114.554 0.100 0.000 3.051 514 T HA -0.049 4.300 4.350 -0.003 0.000 0.269 514 T C 1.036 175.809 174.700 0.123 0.000 1.127 514 T CA 0.637 62.814 62.100 0.129 0.000 1.107 514 T CB -0.344 68.572 68.868 0.081 0.000 0.898 514 T HN 0.384 nan 8.240 nan 0.000 0.517 515 K N 0.850 121.326 120.400 0.126 0.000 2.410 515 K HA 0.597 4.916 4.320 -0.003 0.000 0.200 515 K C 1.039 177.776 176.600 0.228 0.000 1.023 515 K CA 0.273 56.648 56.287 0.147 0.000 1.149 515 K CB 0.233 32.822 32.500 0.147 0.000 0.859 515 K HN 0.352 nan 8.250 nan 0.000 0.514 516 A N 1.462 124.422 122.820 0.234 0.000 2.887 516 A HA -0.222 4.096 4.320 -0.003 0.000 0.257 516 A C -0.353 177.356 177.584 0.208 0.000 1.372 516 A CA 0.916 53.111 52.037 0.262 0.000 0.879 516 A CB -1.965 17.233 19.000 0.329 0.000 1.082 516 A HN 0.497 nan 8.150 nan 0.000 0.703 517 E N -0.148 120.086 120.200 0.056 0.000 2.289 517 E HA 0.425 4.773 4.350 -0.003 0.000 0.278 517 E C 0.210 176.719 176.600 -0.152 0.000 1.032 517 E CA -0.495 55.782 56.400 -0.204 0.000 0.854 517 E CB 1.388 30.976 29.700 -0.187 0.000 1.046 517 E HN 0.318 nan 8.360 nan 0.000 0.409 518 V N 4.735 124.527 119.914 -0.204 0.000 2.637 518 V HA 0.057 4.175 4.120 -0.003 0.000 0.296 518 V C 0.306 176.330 176.094 -0.117 0.000 1.046 518 V CA 0.560 62.782 62.300 -0.130 0.000 1.066 518 V CB 0.407 32.157 31.823 -0.122 0.000 0.968 518 V HN 0.661 nan 8.190 nan 0.000 0.483 519 M N 4.342 123.896 119.600 -0.076 0.000 2.602 519 M HA 0.455 4.934 4.480 -0.003 0.000 0.312 519 M C -0.104 176.167 176.300 -0.048 0.000 1.181 519 M CA -0.759 54.505 55.300 -0.060 0.000 0.910 519 M CB 2.059 34.633 32.600 -0.043 0.000 1.723 519 M HN 0.823 nan 8.290 nan 0.000 0.459 520 N N 1.089 119.764 118.700 -0.042 0.000 2.418 520 N HA 0.433 5.171 4.740 -0.003 0.000 0.283 520 N C 0.554 176.048 175.510 -0.027 0.000 1.267 520 N CA -0.307 52.722 53.050 -0.035 0.000 0.975 520 N CB 0.099 38.566 38.487 -0.033 0.000 1.167 520 N HN 0.699 nan 8.380 nan 0.000 0.581 521 A N -0.647 122.159 122.820 -0.024 0.000 2.019 521 A HA -0.131 4.188 4.320 -0.003 0.000 0.219 521 A C 1.354 178.929 177.584 -0.015 0.000 1.164 521 A CA 1.050 53.076 52.037 -0.019 0.000 0.644 521 A CB -0.601 18.387 19.000 -0.019 0.000 0.805 521 A HN 0.666 nan 8.150 nan 0.000 0.449 522 K N -0.876 119.514 120.400 -0.016 0.000 2.458 522 K HA 0.097 4.415 4.320 -0.003 0.000 0.194 522 K C -0.281 176.312 176.600 -0.011 0.000 1.024 522 K CA 0.209 56.489 56.287 -0.012 0.000 1.108 522 K CB 0.187 32.681 32.500 -0.012 0.000 0.846 522 K HN 0.190 nan 8.250 nan 0.000 0.518 523 K N 1.134 121.526 120.400 -0.014 0.000 3.192 523 K HA -0.160 4.159 4.320 -0.003 0.000 0.278 523 K C -0.878 175.713 176.600 -0.015 0.000 1.164 523 K CA 0.771 57.050 56.287 -0.013 0.000 0.816 523 K CB -1.959 30.537 32.500 -0.006 0.000 1.256 523 K HN 0.430 nan 8.250 nan 0.000 0.497 524 Q N -0.408 119.379 119.800 -0.021 0.000 2.274 524 Q HA 0.544 4.882 4.340 -0.003 0.000 0.260 524 Q C -0.047 175.930 176.000 -0.038 0.000 0.974 524 Q CA -1.150 54.639 55.803 -0.023 0.000 0.876 524 Q CB 2.122 30.849 28.738 -0.019 0.000 1.297 524 Q HN 0.001 nan 8.270 nan 0.000 0.446 525 V N 2.914 122.802 119.914 -0.043 0.000 2.843 525 V HA 0.041 4.159 4.120 -0.003 0.000 0.305 525 V C 0.159 176.202 176.094 -0.085 0.000 1.065 525 V CA 0.299 62.554 62.300 -0.076 0.000 1.116 525 V CB 0.354 32.132 31.823 -0.075 0.000 0.968 525 V HN 0.618 nan 8.190 nan 0.000 0.487 526 I N 6.510 127.005 120.570 -0.126 0.000 2.306 526 I HA 0.297 4.465 4.170 -0.003 0.000 0.288 526 I C -2.244 173.761 176.117 -0.187 0.000 1.036 526 I CA -1.888 59.339 61.300 -0.121 0.000 1.221 526 I CB 1.423 39.354 38.000 -0.114 0.000 1.385 526 I HN 0.471 nan 8.210 nan 0.000 0.472 527 P HA 0.123 nan 4.420 nan 0.000 0.267 527 P C 0.914 178.040 177.300 -0.290 0.000 1.205 527 P CA 0.458 63.451 63.100 -0.178 0.000 0.765 527 P CB 0.823 32.554 31.700 0.052 0.000 0.828 528 G N 1.774 110.123 108.800 -0.753 0.000 2.225 528 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.254 528 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.254 528 G C -0.353 174.364 174.900 -0.305 0.000 0.988 528 G CA -0.069 44.689 45.100 -0.571 0.000 0.625 528 G HN 0.599 nan 8.290 nan 0.000 0.527 529 L N 1.186 122.148 121.223 -0.435 0.000 2.296 529 L HA 0.843 5.181 4.340 -0.003 0.000 0.286 529 L C -0.608 175.955 176.870 -0.510 0.000 1.023 529 L CA -1.693 52.977 54.840 -0.284 0.000 0.812 529 L CB 0.685 42.635 42.059 -0.182 0.000 1.223 529 L HN 0.138 nan 8.230 nan 0.000 0.421 530 Y N 2.681 122.946 120.300 -0.058 0.000 2.562 530 Y HA 0.825 5.373 4.550 -0.003 0.000 0.343 530 Y C 0.605 176.497 175.900 -0.014 0.000 1.025 530 Y CA -0.611 57.469 58.100 -0.034 0.000 1.082 530 Y CB 2.437 40.886 38.460 -0.019 0.000 1.264 530 Y HN 0.660 nan 8.280 nan 0.000 0.478 531 G N 0.114 108.995 108.800 0.134 0.000 2.638 531 G HA2 0.754 4.712 3.960 -0.003 0.000 0.302 531 G HA3 0.754 4.712 3.960 -0.003 0.000 0.302 531 G C -1.898 173.052 174.900 0.084 0.000 1.365 531 G CA -0.850 44.295 45.100 0.075 0.000 0.987 531 G HN 0.820 nan 8.290 nan 0.000 0.495 532 A N 0.348 123.210 122.820 0.070 0.000 2.513 532 A HA 1.040 5.358 4.320 -0.003 0.000 0.296 532 A C 0.341 177.967 177.584 0.071 0.000 1.052 532 A CA 0.476 52.566 52.037 0.090 0.000 0.714 532 A CB 1.223 20.314 19.000 0.152 0.000 1.279 532 A HN 2.717 nan 8.150 nan 0.000 0.397 533 G N 0.951 109.785 108.800 0.057 0.000 2.451 533 G HA2 -0.091 3.867 3.960 -0.003 0.000 0.208 533 G HA3 -0.091 3.867 3.960 -0.003 0.000 0.208 533 G C 0.666 175.592 174.900 0.044 0.000 1.248 533 G CA 0.555 45.705 45.100 0.083 0.000 0.989 533 G HN 1.300 nan 8.290 nan 0.000 0.559 534 E N -0.624 119.597 120.200 0.035 0.000 2.409 534 E HA 0.047 4.395 4.350 -0.003 0.000 0.198 534 E C 2.382 178.946 176.600 -0.061 0.000 1.024 534 E CA 1.338 57.704 56.400 -0.056 0.000 0.861 534 E CB -0.046 29.522 29.700 -0.219 0.000 0.788 534 E HN 0.689 nan 8.360 nan 0.000 0.521 535 V N 1.091 120.994 119.914 -0.018 0.000 2.913 535 V HA -0.092 4.026 4.120 -0.003 0.000 0.260 535 V C 1.079 177.174 176.094 0.001 0.000 1.098 535 V CA 1.541 63.843 62.300 0.004 0.000 1.121 535 V CB -0.386 31.445 31.823 0.013 0.000 0.714 535 V HN 0.445 nan 8.190 nan 0.000 0.487 536 T N -1.532 113.006 114.554 -0.026 0.000 2.902 536 T HA 0.662 5.011 4.350 -0.003 0.000 0.280 536 T C 0.109 174.790 174.700 -0.032 0.000 0.992 536 T CA 0.010 62.078 62.100 -0.054 0.000 1.015 536 T CB 1.586 70.367 68.868 -0.146 0.000 1.044 536 T HN 0.440 nan 8.240 nan 0.000 0.520 537 G N -1.945 106.835 108.800 -0.034 0.000 2.533 537 G HA2 0.613 4.571 3.960 -0.003 0.000 0.304 537 G HA3 0.613 4.571 3.960 -0.003 0.000 0.304 537 G C 0.582 175.454 174.900 -0.046 0.000 1.263 537 G CA -0.441 44.662 45.100 0.004 0.000 0.964 537 G HN 1.764 nan 8.290 nan 0.000 0.479 538 G N -1.237 107.544 108.800 -0.033 0.000 2.259 538 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.217 538 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.217 538 G C 1.252 176.068 174.900 -0.140 0.000 1.001 538 G CA 0.770 45.830 45.100 -0.067 0.000 0.627 538 G HN 1.233 nan 8.290 nan 0.000 0.501 539 V N 0.225 119.983 119.914 -0.260 0.000 2.407 539 V HA 0.037 4.155 4.120 -0.003 0.000 0.245 539 V C 1.953 177.752 176.094 -0.491 0.000 1.041 539 V CA 2.559 64.589 62.300 -0.450 0.000 1.040 539 V CB -0.495 30.855 31.823 -0.787 0.000 0.671 539 V HN 0.597 nan 8.190 nan 0.000 0.455 540 H N -0.855 118.206 119.070 -0.015 0.000 2.652 540 H HA 0.481 5.035 4.556 -0.003 0.000 0.274 540 H C 1.460 176.744 175.328 -0.072 0.000 1.021 540 H CA 0.380 56.415 56.048 -0.021 0.000 1.187 540 H CB 0.567 30.352 29.762 0.039 0.000 1.505 540 H HN 0.503 nan 8.280 nan 0.000 0.530 541 G N 1.271 110.054 108.800 -0.029 0.000 2.547 541 G HA2 -0.403 3.556 3.960 -0.003 0.000 0.271 541 G HA3 -0.403 3.556 3.960 -0.003 0.000 0.271 541 G C 1.209 175.897 174.900 -0.354 0.000 1.209 541 G CA 0.312 45.312 45.100 -0.166 0.000 0.959 541 G HN 0.503 nan 8.290 nan 0.000 0.563 542 A N 0.004 122.473 122.820 -0.585 0.000 2.208 542 A HA 0.508 4.826 4.320 -0.003 0.000 0.209 542 A C 0.916 178.319 177.584 -0.302 0.000 1.161 542 A CA 1.882 53.408 52.037 -0.852 0.000 0.782 542 A CB -0.289 18.279 19.000 -0.720 0.000 0.816 542 A HN 1.945 nan 8.150 nan 0.000 0.477 543 N N -1.141 117.447 118.700 -0.186 0.000 2.777 543 N HA 0.185 4.923 4.740 -0.003 0.000 0.260 543 N C -1.003 174.433 175.510 -0.124 0.000 1.113 543 N CA -0.437 52.513 53.050 -0.166 0.000 0.996 543 N CB 0.885 39.251 38.487 -0.203 0.000 1.584 543 N HN 0.253 nan 8.380 nan 0.000 0.573 544 R N 3.542 123.987 120.500 -0.092 0.000 2.500 544 R HA 0.494 4.832 4.340 -0.003 0.000 0.275 544 R C -0.539 175.716 176.300 -0.076 0.000 1.051 544 R CA -0.491 55.575 56.100 -0.056 0.000 1.088 544 R CB 0.627 30.851 30.300 -0.127 0.000 1.063 544 R HN 0.551 nan 8.270 nan 0.000 0.511 545 L N 2.737 123.937 121.223 -0.039 0.000 2.326 545 L HA 0.302 4.641 4.340 -0.003 0.000 0.278 545 L C 0.985 177.874 176.870 0.032 0.000 1.092 545 L CA -0.572 54.257 54.840 -0.019 0.000 0.810 545 L CB 1.310 43.368 42.059 -0.001 0.000 1.153 545 L HN 0.842 nan 8.230 nan 0.000 0.439 546 G N 0.901 109.738 108.800 0.061 0.000 2.353 546 G HA2 0.336 4.295 3.960 -0.003 0.000 0.239 546 G HA3 0.336 4.295 3.960 -0.003 0.000 0.239 546 G C 0.952 175.889 174.900 0.061 0.000 1.295 546 G CA 0.519 45.673 45.100 0.091 0.000 0.884 546 G HN 1.048 nan 8.290 nan 0.000 0.537 547 G N 2.264 111.100 108.800 0.061 0.000 2.258 547 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.233 547 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.233 547 G C 1.248 176.192 174.900 0.074 0.000 1.006 547 G CA 0.626 45.770 45.100 0.075 0.000 0.620 547 G HN 0.664 nan 8.290 nan 0.000 0.511 548 N N 0.921 119.646 118.700 0.041 0.000 2.446 548 N HA 0.319 5.057 4.740 -0.003 0.000 0.179 548 N C 2.343 177.907 175.510 0.089 0.000 1.054 548 N CA 1.512 54.614 53.050 0.087 0.000 0.905 548 N CB -0.273 38.277 38.487 0.105 0.000 0.973 548 N HN 0.721 nan 8.380 nan 0.000 0.448 549 A N 0.657 123.449 122.820 -0.046 0.000 1.929 549 A HA 0.000 4.318 4.320 -0.003 0.000 0.216 549 A C 1.954 179.611 177.584 0.122 0.000 1.176 549 A CA 0.649 52.691 52.037 0.009 0.000 0.628 549 A CB -0.233 18.700 19.000 -0.111 0.000 0.816 549 A HN 0.095 nan 8.150 nan 0.000 0.444 550 I N -0.193 120.439 120.570 0.103 0.000 2.315 550 I HA -0.142 4.026 4.170 -0.003 0.000 0.248 550 I C 2.683 178.890 176.117 0.150 0.000 1.117 550 I CA 1.704 63.079 61.300 0.125 0.000 1.404 550 I CB -1.297 36.769 38.000 0.110 0.000 1.071 550 I HN 0.385 nan 8.210 nan 0.000 0.419 551 S N 0.798 116.589 115.700 0.152 0.000 2.359 551 S HA -0.253 4.215 4.470 -0.003 0.000 0.224 551 S C 1.917 176.640 174.600 0.205 0.000 1.035 551 S CA 2.069 60.365 58.200 0.160 0.000 1.018 551 S CB -0.271 63.021 63.200 0.153 0.000 0.876 551 S HN 0.502 nan 8.310 nan 0.000 0.448 552 D N 1.588 122.155 120.400 0.278 0.000 2.116 552 D HA -0.152 4.486 4.640 -0.003 0.000 0.193 552 D C 1.979 178.498 176.300 0.365 0.000 0.998 552 D CA 1.949 56.184 54.000 0.393 0.000 0.836 552 D CB -0.622 40.434 40.800 0.426 0.000 0.951 552 D HN 0.689 nan 8.370 nan 0.000 0.449 553 I N -2.087 118.642 120.570 0.264 0.000 2.439 553 I HA -0.140 4.028 4.170 -0.003 0.000 0.251 553 I C 1.892 178.143 176.117 0.224 0.000 1.139 553 I CA 0.557 61.996 61.300 0.233 0.000 1.438 553 I CB -0.313 37.798 38.000 0.186 0.000 1.085 553 I HN -0.080 nan 8.210 nan 0.000 0.427 554 I N 1.928 122.624 120.570 0.210 0.000 2.193 554 I HA -0.167 4.001 4.170 -0.003 0.000 0.240 554 I C 2.675 178.869 176.117 0.129 0.000 1.084 554 I CA 1.552 62.984 61.300 0.221 0.000 1.365 554 I CB -1.747 36.396 38.000 0.240 0.000 1.064 554 I HN 0.266 nan 8.210 nan 0.000 0.410 555 T N 1.480 116.079 114.554 0.075 0.000 2.622 555 T HA -0.178 4.170 4.350 -0.003 0.000 0.266 555 T C 1.823 176.417 174.700 -0.177 0.000 1.047 555 T CA 1.777 63.821 62.100 -0.092 0.000 1.159 555 T CB -0.429 68.333 68.868 -0.178 0.000 0.863 555 T HN 0.111 nan 8.240 nan 0.000 0.422 556 F N 1.029 120.981 119.950 0.004 0.000 2.259 556 F HA 0.169 4.694 4.527 -0.002 0.000 0.298 556 F C 2.618 178.426 175.800 0.014 0.000 1.088 556 F CA 0.623 58.620 58.000 -0.005 0.000 1.358 556 F CB -0.830 38.175 39.000 0.007 0.000 1.040 556 F HN 0.220 nan 8.300 nan 0.000 0.505 557 G N -0.085 108.829 108.800 0.189 0.000 2.421 557 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.216 557 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.216 557 G C 1.768 176.702 174.900 0.058 0.000 1.171 557 G CA 0.705 45.890 45.100 0.141 0.000 0.775 557 G HN 0.238 nan 8.290 nan 0.000 0.543 558 R N -0.266 120.214 120.500 -0.033 0.000 2.073 558 R HA -0.042 4.297 4.340 -0.003 0.000 0.234 558 R C 2.485 178.675 176.300 -0.184 0.000 1.134 558 R CA 1.510 57.471 56.100 -0.231 0.000 0.952 558 R CB -0.428 29.478 30.300 -0.656 0.000 0.850 558 R HN 0.344 nan 8.270 nan 0.000 0.433 559 L N 0.858 121.998 121.223 -0.139 0.000 2.012 559 L HA -0.094 4.244 4.340 -0.003 0.000 0.210 559 L C 2.270 179.097 176.870 -0.072 0.000 1.073 559 L CA 2.314 57.097 54.840 -0.095 0.000 0.748 559 L CB -0.824 41.170 42.059 -0.108 0.000 0.891 559 L HN 0.250 nan 8.230 nan 0.000 0.431 560 A N -0.559 122.240 122.820 -0.035 0.000 1.930 560 A HA -0.013 4.305 4.320 -0.003 0.000 0.217 560 A C 2.333 179.769 177.584 -0.245 0.000 1.175 560 A CA 1.418 53.387 52.037 -0.114 0.000 0.627 560 A CB -1.552 17.460 19.000 0.021 0.000 0.815 560 A HN 0.555 nan 8.150 nan 0.000 0.443 561 G N -0.495 108.232 108.800 -0.123 0.000 2.402 561 G HA2 -0.191 3.768 3.960 -0.003 0.000 0.216 561 G HA3 -0.191 3.768 3.960 -0.003 0.000 0.216 561 G C 1.442 176.269 174.900 -0.122 0.000 1.162 561 G CA 0.950 45.988 45.100 -0.104 0.000 0.777 561 G HN 0.646 nan 8.290 nan 0.000 0.539 562 E N 0.213 120.346 120.200 -0.111 0.000 2.072 562 E HA -0.090 4.258 4.350 -0.003 0.000 0.191 562 E C 2.504 179.054 176.600 -0.085 0.000 0.985 562 E CA 0.808 57.158 56.400 -0.083 0.000 0.801 562 E CB -0.019 29.631 29.700 -0.083 0.000 0.750 562 E HN 0.328 nan 8.360 nan 0.000 0.452 563 E N 0.594 120.717 120.200 -0.128 0.000 2.077 563 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 563 E C 2.064 178.556 176.600 -0.179 0.000 0.989 563 E CA 1.004 57.343 56.400 -0.102 0.000 0.800 563 E CB -0.209 29.463 29.700 -0.046 0.000 0.746 563 E HN 0.220 nan 8.360 nan 0.000 0.452 564 A N 1.552 124.080 122.820 -0.487 0.000 1.902 564 A HA -0.074 4.244 4.320 -0.003 0.000 0.217 564 A C 2.438 180.022 177.584 -0.001 0.000 1.181 564 A CA 2.032 53.856 52.037 -0.354 0.000 0.623 564 A CB -0.562 18.179 19.000 -0.431 0.000 0.818 564 A HN 0.270 nan 8.150 nan 0.000 0.443 565 A N -0.156 122.650 122.820 -0.023 0.000 1.902 565 A HA -0.154 4.164 4.320 -0.003 0.000 0.217 565 A C 2.116 179.732 177.584 0.054 0.000 1.181 565 A CA 1.770 53.824 52.037 0.028 0.000 0.623 565 A CB -0.426 18.579 19.000 0.009 0.000 0.818 565 A HN 0.539 nan 8.150 nan 0.000 0.443 566 K N -1.699 118.733 120.400 0.054 0.000 2.057 566 K HA -0.172 4.146 4.320 -0.003 0.000 0.207 566 K C 1.994 178.655 176.600 0.101 0.000 1.049 566 K CA 1.716 58.041 56.287 0.065 0.000 0.931 566 K CB -0.408 32.130 32.500 0.063 0.000 0.714 566 K HN 0.639 nan 8.250 nan 0.000 0.440 567 Y N 1.223 121.553 120.300 0.051 0.000 2.145 567 Y HA -0.232 4.316 4.550 -0.003 0.000 0.286 567 Y C 0.395 176.337 175.900 0.071 0.000 1.145 567 Y CA 1.162 59.316 58.100 0.090 0.000 1.148 567 Y CB 0.432 39.001 38.460 0.181 0.000 0.981 567 Y HN -0.056 nan 8.280 nan 0.000 0.507 568 S N 0.000 115.787 115.700 0.144 0.000 2.498 568 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 568 S CA 0.000 58.245 58.200 0.076 0.000 1.107 568 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517