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 1jrz_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 YIQAHPTLSV KGGVMVTEAV RGNGAILVNR EGKRFVNEIT DATA SEQUENCE TYDKASAAIL 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 0.000 177.740 177.584 0.260 0.000 1.274 1 A CA 0.000 52.177 52.037 0.233 0.000 0.836 1 A CB 0.000 19.151 19.000 0.252 0.000 0.831 2 D N 0.115 120.599 120.400 0.140 0.000 2.367 2 D HA 0.128 4.767 4.640 -0.003 0.000 0.207 2 D C 0.112 176.415 176.300 0.005 0.000 1.034 2 D CA 1.385 55.468 54.000 0.139 0.000 0.861 2 D CB 0.191 41.049 40.800 0.096 0.000 0.943 2 D HN 0.669 nan 8.370 nan 0.000 0.515 3 N N -1.337 117.195 118.700 -0.280 0.000 2.825 3 N HA 0.113 4.852 4.740 -0.003 0.000 0.253 3 N C 0.229 175.221 175.510 -0.863 0.000 1.426 3 N CA -0.736 51.999 53.050 -0.526 0.000 0.851 3 N CB 0.975 39.370 38.487 -0.152 0.000 1.470 3 N HN -0.273 nan 8.380 nan 0.000 0.517 4 L N -0.290 120.499 121.223 -0.724 0.000 2.012 4 L HA -0.160 4.179 4.340 -0.003 0.000 0.210 4 L C 2.188 179.073 176.870 0.025 0.000 1.073 4 L CA 2.300 56.962 54.840 -0.296 0.000 0.748 4 L CB -0.693 41.352 42.059 -0.023 0.000 0.891 4 L HN 0.884 nan 8.230 nan 0.000 0.431 5 A N -0.431 122.303 122.820 -0.144 0.000 1.877 5 A HA -0.302 4.016 4.320 -0.003 0.000 0.216 5 A C 2.174 179.773 177.584 0.024 0.000 1.186 5 A CA 1.964 53.914 52.037 -0.144 0.000 0.620 5 A CB -0.672 18.024 19.000 -0.507 0.000 0.822 5 A HN 0.546 nan 8.150 nan 0.000 0.443 6 E N -1.269 118.933 120.200 0.004 0.000 2.085 6 E HA -0.245 4.103 4.350 -0.003 0.000 0.194 6 E C 1.804 178.447 176.600 0.071 0.000 0.994 6 E CA 1.542 57.970 56.400 0.046 0.000 0.801 6 E CB -0.298 29.422 29.700 0.034 0.000 0.743 6 E HN 0.616 nan 8.360 nan 0.000 0.453 7 F N 0.657 120.579 119.950 -0.047 0.000 2.126 7 F HA -0.217 4.309 4.527 -0.003 0.000 0.299 7 F C 1.985 177.763 175.800 -0.037 0.000 1.096 7 F CA 2.179 60.166 58.000 -0.022 0.000 1.255 7 F CB -0.179 38.819 39.000 -0.003 0.000 0.997 7 F HN 0.133 nan 8.300 nan 0.000 0.479 8 H N -0.838 118.258 119.070 0.044 0.000 2.428 8 H HA -0.056 4.499 4.556 -0.003 0.000 0.296 8 H C 2.334 177.605 175.328 -0.094 0.000 1.062 8 H CA 1.742 57.771 56.048 -0.033 0.000 1.350 8 H CB -0.544 29.257 29.762 0.065 0.000 1.403 8 H HN 0.284 nan 8.280 nan 0.000 0.533 9 V N -0.845 119.100 119.914 0.052 0.000 3.078 9 V HA -0.177 3.941 4.120 -0.003 0.000 0.265 9 V C 1.548 177.622 176.094 -0.034 0.000 1.122 9 V CA 1.185 63.500 62.300 0.025 0.000 1.141 9 V CB -0.406 31.447 31.823 0.051 0.000 0.735 9 V HN 0.360 nan 8.190 nan 0.000 0.498 10 Q N 1.112 120.847 119.800 -0.109 0.000 2.170 10 Q HA -0.087 4.252 4.340 -0.003 0.000 0.203 10 Q C 1.348 177.281 176.000 -0.112 0.000 0.976 10 Q CA 1.777 57.502 55.803 -0.130 0.000 0.858 10 Q CB -0.160 28.442 28.738 -0.226 0.000 0.907 10 Q HN 0.713 nan 8.270 nan 0.000 0.433 11 N N -0.290 118.339 118.700 -0.117 0.000 2.160 11 N HA 0.051 4.789 4.740 -0.003 0.000 0.226 11 N C -0.723 174.767 175.510 -0.033 0.000 1.256 11 N CA 0.174 53.176 53.050 -0.080 0.000 0.890 11 N CB 1.029 39.449 38.487 -0.113 0.000 1.116 11 N HN 0.330 nan 8.380 nan 0.000 0.517 12 Q N -0.710 119.086 119.800 -0.006 0.000 2.472 12 Q HA 0.351 4.690 4.340 -0.003 0.000 0.281 12 Q C -1.380 174.642 176.000 0.036 0.000 0.997 12 Q CA -0.697 55.119 55.803 0.022 0.000 0.828 12 Q CB 1.757 30.521 28.738 0.043 0.000 1.443 12 Q HN -0.248 nan 8.270 nan 0.000 0.390 13 E N 0.528 120.751 120.200 0.039 0.000 2.342 13 E HA 0.182 4.530 4.350 -0.003 0.000 0.257 13 E C 0.799 177.446 176.600 0.079 0.000 1.150 13 E CA -0.066 56.364 56.400 0.050 0.000 0.926 13 E CB 1.118 30.843 29.700 0.041 0.000 1.074 13 E HN 0.852 nan 8.360 nan 0.000 0.449 14 C N 0.909 120.265 119.300 0.093 0.000 2.385 14 C HA -0.203 4.255 4.460 -0.003 0.000 0.275 14 C C 1.785 176.894 174.990 0.199 0.000 1.207 14 C CA 1.234 60.346 59.018 0.156 0.000 1.760 14 C CB -0.979 26.828 27.740 0.111 0.000 2.051 14 C HN 0.754 nan 8.230 nan 0.000 0.467 15 D N 1.852 122.334 120.400 0.136 0.000 2.311 15 D HA -0.123 4.515 4.640 -0.003 0.000 0.212 15 D C 1.841 178.219 176.300 0.131 0.000 0.972 15 D CA 1.505 55.588 54.000 0.138 0.000 0.887 15 D CB -0.621 40.230 40.800 0.085 0.000 0.915 15 D HN 0.678 nan 8.370 nan 0.000 0.497 16 S N -0.243 115.514 115.700 0.096 0.000 2.428 16 S HA -0.082 4.386 4.470 -0.003 0.000 0.230 16 S C 2.027 176.652 174.600 0.042 0.000 1.014 16 S CA 0.431 58.667 58.200 0.061 0.000 0.957 16 S CB -0.440 62.784 63.200 0.039 0.000 0.784 16 S HN 0.391 nan 8.310 nan 0.000 0.499 17 C N 0.686 120.008 119.300 0.036 0.000 3.019 17 C HA 0.424 4.882 4.460 -0.003 0.000 0.295 17 C C 0.838 175.812 174.990 -0.027 0.000 1.256 17 C CA -0.558 58.424 59.018 -0.060 0.000 1.706 17 C CB -0.895 26.720 27.740 -0.209 0.000 2.153 17 C HN 0.574 nan 8.230 nan 0.000 0.618 18 H N 0.971 120.143 119.070 0.169 0.000 2.567 18 H HA 0.312 4.866 4.556 -0.003 0.000 0.345 18 H C 0.277 175.624 175.328 0.031 0.000 1.169 18 H CA 0.319 56.445 56.048 0.131 0.000 1.227 18 H CB 1.429 31.221 29.762 0.050 0.000 1.607 18 H HN 0.231 nan 8.280 nan 0.000 0.534 19 T N -0.220 114.247 114.554 -0.145 0.000 2.855 19 T HA -0.003 4.345 4.350 -0.003 0.000 0.322 19 T C -1.546 173.051 174.700 -0.172 0.000 1.088 19 T CA -1.178 60.609 62.100 -0.521 0.000 1.104 19 T CB 0.471 69.028 68.868 -0.519 0.000 0.996 19 T HN 0.323 nan 8.240 nan 0.000 0.549 20 P HA -0.124 nan 4.420 nan 0.000 0.216 20 P C 1.308 178.574 177.300 -0.057 0.000 1.153 20 P CA 1.223 64.287 63.100 -0.061 0.000 0.858 20 P CB -0.031 31.640 31.700 -0.048 0.000 0.789 21 D N -1.418 118.935 120.400 -0.078 0.000 2.234 21 D HA -0.078 4.561 4.640 -0.003 0.000 0.205 21 D C 1.574 177.833 176.300 -0.068 0.000 0.962 21 D CA 1.663 55.625 54.000 -0.063 0.000 0.855 21 D CB -0.079 40.685 40.800 -0.061 0.000 0.951 21 D HN 0.216 nan 8.370 nan 0.000 0.500 22 G N 1.177 109.930 108.800 -0.078 0.000 2.313 22 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.215 22 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.215 22 G C 0.225 175.080 174.900 -0.075 0.000 1.023 22 G CA 0.388 45.423 45.100 -0.108 0.000 0.626 22 G HN 0.546 nan 8.290 nan 0.000 0.503 23 E N 3.045 123.215 120.200 -0.050 0.000 2.437 23 E HA 0.242 4.591 4.350 -0.003 0.000 0.263 23 E C 0.511 177.125 176.600 0.023 0.000 1.030 23 E CA -0.245 56.146 56.400 -0.015 0.000 0.934 23 E CB 0.308 29.997 29.700 -0.018 0.000 0.943 23 E HN 0.578 nan 8.360 nan 0.000 0.444 24 L N 3.181 124.438 121.223 0.057 0.000 2.453 24 L HA -0.064 4.274 4.340 -0.003 0.000 0.272 24 L C 2.012 178.902 176.870 0.034 0.000 1.182 24 L CA 0.347 55.228 54.840 0.070 0.000 0.858 24 L CB 0.437 42.543 42.059 0.078 0.000 1.120 24 L HN 0.795 nan 8.230 nan 0.000 0.474 25 S N 2.376 118.092 115.700 0.026 0.000 2.359 25 S HA -0.144 4.324 4.470 -0.003 0.000 0.224 25 S C 0.520 175.143 174.600 0.039 0.000 1.035 25 S CA 1.325 59.539 58.200 0.024 0.000 1.018 25 S CB -0.382 62.864 63.200 0.077 0.000 0.876 25 S HN 0.938 nan 8.310 nan 0.000 0.448 26 N N -1.244 117.486 118.700 0.051 0.000 3.373 26 N HA 0.228 4.967 4.740 -0.003 0.000 0.275 26 N C -0.964 174.605 175.510 0.098 0.000 1.489 26 N CA -0.209 52.878 53.050 0.062 0.000 0.872 26 N CB -0.281 38.240 38.487 0.057 0.000 1.555 26 N HN -0.159 nan 8.380 nan 0.000 0.500 27 D N -0.477 120.005 120.400 0.137 0.000 2.312 27 D HA 0.002 4.640 4.640 -0.003 0.000 0.211 27 D C 0.528 176.962 176.300 0.223 0.000 0.964 27 D CA 1.064 55.210 54.000 0.242 0.000 0.877 27 D CB -0.060 40.871 40.800 0.219 0.000 0.924 27 D HN 0.495 nan 8.370 nan 0.000 0.515 28 S N 0.057 115.835 115.700 0.131 0.000 2.527 28 S HA 0.068 4.536 4.470 -0.003 0.000 0.222 28 S C 1.213 175.839 174.600 0.043 0.000 0.985 28 S CA -0.110 58.151 58.200 0.102 0.000 0.921 28 S CB 0.394 63.649 63.200 0.093 0.000 0.772 28 S HN 0.297 nan 8.310 nan 0.000 0.529 29 L N 1.483 122.707 121.223 0.001 0.000 3.608 29 L HA -0.254 4.085 4.340 -0.003 0.000 0.422 29 L C 1.216 178.090 176.870 0.006 0.000 1.260 29 L CA 0.115 54.922 54.840 -0.055 0.000 0.889 29 L CB -2.493 39.452 42.059 -0.190 0.000 1.821 29 L HN 0.242 nan 8.230 nan 0.000 0.884 30 T N -1.433 113.150 114.554 0.049 0.000 2.622 30 T HA -0.271 4.078 4.350 -0.003 0.000 0.266 30 T C 1.430 176.162 174.700 0.054 0.000 1.047 30 T CA 2.173 64.307 62.100 0.056 0.000 1.159 30 T CB -0.217 68.696 68.868 0.075 0.000 0.863 30 T HN 0.605 nan 8.240 nan 0.000 0.422 31 Y N 2.039 122.328 120.300 -0.017 0.000 2.128 31 Y HA -0.230 4.318 4.550 -0.003 0.000 0.284 31 Y C 2.396 178.267 175.900 -0.048 0.000 1.154 31 Y CA 1.848 59.935 58.100 -0.022 0.000 1.149 31 Y CB -0.192 38.261 38.460 -0.012 0.000 0.976 31 Y HN 0.202 nan 8.280 nan 0.000 0.505 32 E N 0.249 120.530 120.200 0.134 0.000 2.051 32 E HA -0.205 4.144 4.350 -0.003 0.000 0.192 32 E C 1.955 178.493 176.600 -0.104 0.000 0.991 32 E CA 1.543 57.941 56.400 -0.002 0.000 0.799 32 E CB -0.381 29.278 29.700 -0.067 0.000 0.748 32 E HN 0.488 nan 8.360 nan 0.000 0.449 33 N N -0.133 118.520 118.700 -0.077 0.000 2.188 33 N HA -0.094 4.644 4.740 -0.003 0.000 0.184 33 N C 1.627 177.081 175.510 -0.093 0.000 1.018 33 N CA 1.409 54.417 53.050 -0.070 0.000 0.858 33 N CB -0.191 38.278 38.487 -0.030 0.000 0.989 33 N HN 0.173 nan 8.380 nan 0.000 0.426 34 T N 2.008 116.481 114.554 -0.135 0.000 2.737 34 T HA -0.134 4.214 4.350 -0.003 0.000 0.269 34 T C 1.813 176.394 174.700 -0.199 0.000 1.040 34 T CA 1.122 63.119 62.100 -0.172 0.000 1.142 34 T CB -0.058 68.670 68.868 -0.234 0.000 0.861 34 T HN 0.258 nan 8.240 nan 0.000 0.456 35 Q N 0.524 120.170 119.800 -0.257 0.000 2.079 35 Q HA -0.038 4.300 4.340 -0.003 0.000 0.200 35 Q C 2.817 178.755 176.000 -0.104 0.000 0.974 35 Q CA 1.113 56.797 55.803 -0.199 0.000 0.840 35 Q CB -1.340 27.278 28.738 -0.201 0.000 0.898 35 Q HN 0.637 nan 8.270 nan 0.000 0.430 36 C N 0.160 119.413 119.300 -0.079 0.000 2.413 36 C HA -0.071 4.387 4.460 -0.003 0.000 0.276 36 C C 2.850 177.872 174.990 0.054 0.000 1.236 36 C CA 0.488 59.511 59.018 0.008 0.000 1.735 36 C CB -1.266 26.458 27.740 -0.027 0.000 2.031 36 C HN 0.238 nan 8.230 nan 0.000 0.474 37 V N 2.421 122.331 119.914 -0.007 0.000 2.490 37 V HA -0.196 3.922 4.120 -0.003 0.000 0.250 37 V C 2.752 178.833 176.094 -0.021 0.000 1.061 37 V CA 2.403 64.701 62.300 -0.003 0.000 1.064 37 V CB -1.006 30.804 31.823 -0.022 0.000 0.670 37 V HN 0.797 nan 8.190 nan 0.000 0.461 38 S N -1.024 114.644 115.700 -0.053 0.000 2.400 38 S HA -0.236 4.232 4.470 -0.003 0.000 0.232 38 S C 1.850 176.409 174.600 -0.069 0.000 1.025 38 S CA 1.866 60.027 58.200 -0.064 0.000 0.993 38 S CB -0.834 62.317 63.200 -0.082 0.000 0.808 38 S HN 0.589 nan 8.310 nan 0.000 0.478 39 C N 0.167 119.415 119.300 -0.087 0.000 2.558 39 C HA 0.354 4.812 4.460 -0.003 0.000 0.288 39 C C 2.332 177.168 174.990 -0.256 0.000 1.338 39 C CA -0.050 58.859 59.018 -0.182 0.000 1.760 39 C CB -1.002 26.585 27.740 -0.255 0.000 2.159 39 C HN 0.661 nan 8.230 nan 0.000 0.518 40 H N 0.240 119.286 119.070 -0.041 0.000 2.648 40 H HA 0.302 4.856 4.556 -0.003 0.000 0.265 40 H C 1.355 176.645 175.328 -0.063 0.000 0.961 40 H CA 1.227 57.244 56.048 -0.052 0.000 1.185 40 H CB 0.355 30.075 29.762 -0.070 0.000 1.449 40 H HN 0.554 nan 8.280 nan 0.000 0.523 41 G N 1.169 109.996 108.800 0.045 0.000 2.712 41 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.683 41 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.683 41 G C 0.345 175.249 174.900 0.007 0.000 1.320 41 G CA -0.278 44.827 45.100 0.009 0.000 0.847 41 G HN 0.377 nan 8.290 nan 0.000 0.553 42 T N -1.343 113.209 114.554 -0.004 0.000 2.680 42 T HA 0.340 4.688 4.350 -0.003 0.000 0.314 42 T C 1.874 176.568 174.700 -0.010 0.000 1.045 42 T CA 0.683 62.782 62.100 -0.002 0.000 1.025 42 T CB 0.666 69.535 68.868 0.001 0.000 1.000 42 T HN 1.620 nan 8.240 nan 0.000 0.535 43 L N 1.324 122.551 121.223 0.005 0.000 2.079 43 L HA 0.039 4.377 4.340 -0.003 0.000 0.210 43 L C 2.818 179.694 176.870 0.009 0.000 1.081 43 L CA 2.337 57.187 54.840 0.018 0.000 0.752 43 L CB -1.433 40.656 42.059 0.050 0.000 0.896 43 L HN 0.943 nan 8.230 nan 0.000 0.433 44 A N -1.132 121.692 122.820 0.007 0.000 1.969 44 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 44 A C 2.131 179.706 177.584 -0.015 0.000 1.169 44 A CA 1.671 53.710 52.037 0.003 0.000 0.635 44 A CB -0.483 18.520 19.000 0.005 0.000 0.810 44 A HN 0.610 nan 8.150 nan 0.000 0.445 45 E N -0.255 119.931 120.200 -0.024 0.000 2.047 45 E HA -0.106 4.242 4.350 -0.003 0.000 0.191 45 E C 1.966 178.528 176.600 -0.064 0.000 0.987 45 E CA 1.270 57.649 56.400 -0.034 0.000 0.799 45 E CB -0.310 29.375 29.700 -0.025 0.000 0.752 45 E HN 0.394 nan 8.360 nan 0.000 0.449 46 V N 1.756 121.606 119.914 -0.107 0.000 2.392 46 V HA -0.278 3.840 4.120 -0.003 0.000 0.249 46 V C 2.400 178.357 176.094 -0.229 0.000 1.059 46 V CA 1.777 63.941 62.300 -0.228 0.000 1.051 46 V CB -0.854 30.720 31.823 -0.415 0.000 0.658 46 V HN 0.303 nan 8.190 nan 0.000 0.455 47 A N -0.440 122.317 122.820 -0.105 0.000 1.978 47 A HA -0.223 4.096 4.320 -0.003 0.000 0.220 47 A C 2.184 179.758 177.584 -0.017 0.000 1.170 47 A CA 1.612 53.657 52.037 0.013 0.000 0.636 47 A CB -0.429 18.607 19.000 0.060 0.000 0.810 47 A HN 0.523 nan 8.150 nan 0.000 0.448 48 E N -0.351 119.825 120.200 -0.040 0.000 2.209 48 E HA -0.162 4.187 4.350 -0.003 0.000 0.196 48 E C 2.095 178.662 176.600 -0.055 0.000 0.993 48 E CA 1.762 58.136 56.400 -0.043 0.000 0.819 48 E CB -0.502 29.174 29.700 -0.040 0.000 0.745 48 E HN 0.860 nan 8.360 nan 0.000 0.477 49 T N -2.232 112.282 114.554 -0.066 0.000 3.081 49 T HA 0.012 4.360 4.350 -0.003 0.000 0.250 49 T C 1.362 176.022 174.700 -0.067 0.000 1.100 49 T CA 0.857 62.916 62.100 -0.068 0.000 1.038 49 T CB -0.053 68.773 68.868 -0.069 0.000 0.962 49 T HN 0.049 nan 8.240 nan 0.000 0.516 50 T N -0.577 113.953 114.554 -0.040 0.000 3.355 50 T HA 0.422 4.770 4.350 -0.003 0.000 0.276 50 T C -0.176 174.476 174.700 -0.081 0.000 1.003 50 T CA -0.855 61.239 62.100 -0.010 0.000 0.943 50 T CB -0.184 68.808 68.868 0.207 0.000 1.158 50 T HN 0.254 nan 8.240 nan 0.000 0.513 51 K N 1.974 122.278 120.400 -0.161 0.000 2.218 51 K HA 0.372 4.690 4.320 -0.003 0.000 0.276 51 K C 0.008 176.368 176.600 -0.401 0.000 1.022 51 K CA -0.504 55.666 56.287 -0.194 0.000 0.946 51 K CB 0.615 33.025 32.500 -0.151 0.000 1.000 51 K HN 0.495 nan 8.250 nan 0.000 0.468 52 H N 0.877 119.729 119.070 -0.364 0.000 2.771 52 H HA 0.043 4.598 4.556 -0.003 0.000 0.367 52 H C 0.655 175.731 175.328 -0.420 0.000 1.172 52 H CA -0.644 55.105 56.048 -0.499 0.000 1.186 52 H CB 1.916 31.073 29.762 -1.009 0.000 1.790 52 H HN 0.750 nan 8.280 nan 0.000 0.556 53 E N 0.207 120.257 120.200 -0.250 0.000 2.048 53 E HA -0.228 4.120 4.350 -0.003 0.000 0.202 53 E C 0.405 176.697 176.600 -0.514 0.000 1.021 53 E CA 1.615 57.776 56.400 -0.399 0.000 0.825 53 E CB 0.164 29.582 29.700 -0.470 0.000 0.756 53 E HN 0.510 nan 8.360 nan 0.000 0.454 54 H N -2.138 116.908 119.070 -0.041 0.000 2.528 54 H HA 0.172 4.726 4.556 -0.003 0.000 0.282 54 H C -0.844 174.496 175.328 0.021 0.000 1.097 54 H CA 0.274 56.335 56.048 0.021 0.000 1.121 54 H CB 0.202 30.025 29.762 0.101 0.000 1.590 54 H HN 0.219 nan 8.280 nan 0.000 0.553 55 Y N -1.533 118.677 120.300 -0.150 0.000 2.702 55 Y HA 0.432 4.980 4.550 -0.003 0.000 0.336 55 Y C -1.755 174.044 175.900 -0.169 0.000 1.203 55 Y CA -1.405 56.481 58.100 -0.356 0.000 1.072 55 Y CB 1.283 39.144 38.460 -0.998 0.000 1.327 55 Y HN -0.056 nan 8.280 nan 0.000 0.456 56 N N 0.350 119.053 118.700 0.004 0.000 2.554 56 N HA 0.498 5.236 4.740 -0.003 0.000 0.271 56 N C -0.026 175.529 175.510 0.074 0.000 1.081 56 N CA 0.068 53.177 53.050 0.098 0.000 0.994 56 N CB 2.085 40.589 38.487 0.028 0.000 1.641 56 N HN 1.067 nan 8.380 nan 0.000 0.511 57 A N 2.051 124.896 122.820 0.043 0.000 1.986 57 A HA -0.181 4.138 4.320 -0.003 0.000 0.220 57 A C 1.013 178.280 177.584 -0.529 0.000 1.171 57 A CA 1.581 53.361 52.037 -0.429 0.000 0.640 57 A CB -0.659 17.781 19.000 -0.934 0.000 0.811 57 A HN 0.844 nan 8.150 nan 0.000 0.451 58 H N -1.605 117.424 119.070 -0.069 0.000 2.529 58 H HA 0.592 5.146 4.556 -0.003 0.000 0.277 58 H C 0.272 175.563 175.328 -0.061 0.000 1.004 58 H CA 0.490 56.499 56.048 -0.065 0.000 1.167 58 H CB 0.303 30.042 29.762 -0.039 0.000 1.445 58 H HN 0.465 nan 8.280 nan 0.000 0.554 59 A N 1.019 123.836 122.820 -0.004 0.000 2.679 59 A HA 0.530 4.848 4.320 -0.003 0.000 0.288 59 A C -0.203 177.346 177.584 -0.058 0.000 1.160 59 A CA -0.479 51.550 52.037 -0.014 0.000 0.763 59 A CB 0.457 19.462 19.000 0.009 0.000 1.270 59 A HN 0.262 nan 8.150 nan 0.000 0.417 60 S N 0.901 116.536 115.700 -0.108 0.000 2.841 60 S HA 0.568 5.036 4.470 -0.003 0.000 0.318 60 S C 0.695 175.244 174.600 -0.084 0.000 1.127 60 S CA 0.121 58.213 58.200 -0.181 0.000 0.883 60 S CB 0.404 63.322 63.200 -0.471 0.000 1.271 60 S HN 1.062 nan 8.310 nan 0.000 0.567 61 H N -0.768 118.339 119.070 0.061 0.000 2.555 61 H HA 0.402 4.956 4.556 -0.003 0.000 0.269 61 H C -0.231 175.260 175.328 0.272 0.000 0.988 61 H CA -0.270 55.865 56.048 0.145 0.000 1.178 61 H CB -0.512 29.342 29.762 0.152 0.000 1.373 61 H HN 0.268 nan 8.280 nan 0.000 0.588 62 F N 3.544 123.371 119.950 -0.204 0.000 2.572 62 F HA 0.188 4.713 4.527 -0.003 0.000 0.370 62 F C -1.513 174.243 175.800 -0.072 0.000 1.103 62 F CA -3.241 54.700 58.000 -0.099 0.000 1.286 62 F CB 0.206 39.114 39.000 -0.153 0.000 1.105 62 F HN 0.215 nan 8.300 nan 0.000 0.583 63 P HA 0.560 nan 4.420 nan 0.000 0.287 63 P C -0.015 177.166 177.300 -0.198 0.000 1.296 63 P CA -0.105 62.966 63.100 -0.049 0.000 0.811 63 P CB 1.583 33.242 31.700 -0.067 0.000 1.211 64 G N 0.326 108.901 108.800 -0.375 0.000 2.725 64 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.220 64 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.220 64 G C -1.059 173.591 174.900 -0.417 0.000 1.357 64 G CA -0.593 43.976 45.100 -0.885 0.000 0.866 64 G HN 0.621 nan 8.290 nan 0.000 0.548 65 E N -0.205 119.785 120.200 -0.349 0.000 2.028 65 E HA 0.426 4.775 4.350 -0.003 0.000 0.266 65 E C 0.008 176.580 176.600 -0.047 0.000 0.962 65 E CA -0.692 55.666 56.400 -0.070 0.000 0.784 65 E CB 1.782 31.521 29.700 0.066 0.000 1.114 65 E HN 0.439 nan 8.360 nan 0.000 0.414 66 V N 2.926 122.826 119.914 -0.023 0.000 2.479 66 V HA 0.099 4.218 4.120 -0.003 0.000 0.281 66 V C 0.669 176.777 176.094 0.024 0.000 1.031 66 V CA -0.153 62.150 62.300 0.005 0.000 1.038 66 V CB 0.523 32.367 31.823 0.035 0.000 0.981 66 V HN 0.702 nan 8.190 nan 0.000 0.478 67 A N 4.671 127.508 122.820 0.030 0.000 2.407 67 A HA 0.183 4.501 4.320 -0.003 0.000 0.248 67 A C 1.403 179.024 177.584 0.061 0.000 1.082 67 A CA -0.146 51.916 52.037 0.041 0.000 0.785 67 A CB 0.187 19.212 19.000 0.042 0.000 1.020 67 A HN 1.044 nan 8.150 nan 0.000 0.489 68 C N 0.516 119.856 119.300 0.065 0.000 2.413 68 C HA -0.128 4.331 4.460 -0.003 0.000 0.276 68 C C 2.691 177.768 174.990 0.145 0.000 1.248 68 C CA 1.538 60.625 59.018 0.115 0.000 1.742 68 C CB -1.780 25.989 27.740 0.049 0.000 2.017 68 C HN 0.962 nan 8.230 nan 0.000 0.481 69 T N -0.813 113.794 114.554 0.088 0.000 3.163 69 T HA -0.041 4.307 4.350 -0.003 0.000 0.260 69 T C 1.453 176.231 174.700 0.130 0.000 1.156 69 T CA 1.249 63.408 62.100 0.100 0.000 1.072 69 T CB -0.453 68.432 68.868 0.029 0.000 0.937 69 T HN 0.510 nan 8.240 nan 0.000 0.528 70 S N 0.369 116.137 115.700 0.113 0.000 2.399 70 S HA -0.057 4.411 4.470 -0.003 0.000 0.231 70 S C 1.939 176.633 174.600 0.156 0.000 1.022 70 S CA 1.078 59.352 58.200 0.124 0.000 0.983 70 S CB -0.393 62.841 63.200 0.056 0.000 0.803 70 S HN 0.760 nan 8.310 nan 0.000 0.480 71 C N -0.752 118.601 119.300 0.089 0.000 2.937 71 C HA 0.267 4.726 4.460 -0.003 0.000 0.426 71 C C 0.549 175.512 174.990 -0.046 0.000 1.321 71 C CA -0.548 58.475 59.018 0.008 0.000 2.082 71 C CB -0.396 27.238 27.740 -0.177 0.000 2.834 71 C HN 0.510 nan 8.230 nan 0.000 0.593 72 H N 1.791 120.906 119.070 0.075 0.000 2.741 72 H HA 0.360 4.915 4.556 -0.003 0.000 0.282 72 H C -0.078 175.287 175.328 0.061 0.000 1.122 72 H CA 0.253 56.342 56.048 0.068 0.000 1.293 72 H CB 0.898 30.684 29.762 0.039 0.000 1.415 72 H HN 0.275 nan 8.280 nan 0.000 0.472 73 S N 1.195 116.996 115.700 0.168 0.000 2.632 73 S HA 0.300 4.768 4.470 -0.003 0.000 0.267 73 S C 1.316 175.956 174.600 0.066 0.000 1.276 73 S CA -0.144 58.133 58.200 0.128 0.000 0.998 73 S CB 1.687 64.975 63.200 0.146 0.000 0.953 73 S HN 0.793 nan 8.310 nan 0.000 0.547 74 A N 1.085 123.903 122.820 -0.003 0.000 1.887 74 A HA 0.077 4.395 4.320 -0.003 0.000 0.210 74 A C 1.199 178.633 177.584 -0.250 0.000 1.221 74 A CA 0.495 52.426 52.037 -0.175 0.000 0.635 74 A CB -0.432 18.384 19.000 -0.306 0.000 0.881 74 A HN 0.869 nan 8.150 nan 0.000 0.456 75 H N 0.366 119.467 119.070 0.053 0.000 2.505 75 H HA 0.230 4.784 4.556 -0.003 0.000 0.289 75 H C -0.571 174.785 175.328 0.047 0.000 1.052 75 H CA 0.717 56.793 56.048 0.047 0.000 1.156 75 H CB 0.031 29.833 29.762 0.067 0.000 1.507 75 H HN 0.821 nan 8.280 nan 0.000 0.548 76 E N -0.082 120.193 120.200 0.124 0.000 2.407 76 E HA 0.365 4.714 4.350 -0.003 0.000 0.279 76 E C -1.136 175.524 176.600 0.099 0.000 1.012 76 E CA -1.027 55.436 56.400 0.105 0.000 0.800 76 E CB 1.835 31.600 29.700 0.108 0.000 1.276 76 E HN -0.119 nan 8.360 nan 0.000 0.452 77 K N 0.744 121.207 120.400 0.106 0.000 2.336 77 K HA 0.317 4.636 4.320 -0.003 0.000 0.262 77 K C -0.213 176.456 176.600 0.115 0.000 0.992 77 K CA 0.475 56.845 56.287 0.138 0.000 0.927 77 K CB 0.734 33.315 32.500 0.136 0.000 0.956 77 K HN 0.656 nan 8.250 nan 0.000 0.495 78 S N 0.885 116.659 115.700 0.124 0.000 2.685 78 S HA 0.616 5.084 4.470 -0.003 0.000 0.282 78 S C -0.744 173.913 174.600 0.095 0.000 1.159 78 S CA -1.151 57.109 58.200 0.101 0.000 0.833 78 S CB 1.157 64.426 63.200 0.116 0.000 1.151 78 S HN 0.423 nan 8.310 nan 0.000 0.485 79 M N 1.438 121.111 119.600 0.121 0.000 2.508 79 M HA 0.496 4.974 4.480 -0.003 0.000 0.327 79 M C -1.164 175.284 176.300 0.246 0.000 1.160 79 M CA -0.962 54.461 55.300 0.205 0.000 0.980 79 M CB 2.096 34.837 32.600 0.235 0.000 1.693 79 M HN 0.489 nan 8.290 nan 0.000 0.452 80 V N 2.559 122.607 119.914 0.223 0.000 2.408 80 V HA 0.004 4.122 4.120 -0.003 0.000 0.267 80 V C 0.512 176.684 176.094 0.130 0.000 1.047 80 V CA -0.035 62.318 62.300 0.088 0.000 0.937 80 V CB 0.306 32.127 31.823 -0.002 0.000 0.999 80 V HN 0.812 nan 8.190 nan 0.000 0.472 81 Y N 3.816 124.112 120.300 -0.007 0.000 2.165 81 Y HA -0.282 4.266 4.550 -0.003 0.000 0.286 81 Y C 2.384 178.106 175.900 -0.297 0.000 1.155 81 Y CA 2.462 60.480 58.100 -0.135 0.000 1.164 81 Y CB 0.017 38.511 38.460 0.058 0.000 0.978 81 Y HN 0.691 nan 8.280 nan 0.000 0.513 82 C N 0.314 119.617 119.300 0.005 0.000 2.403 82 C HA -0.229 4.229 4.460 -0.003 0.000 0.279 82 C C 2.090 177.057 174.990 -0.038 0.000 1.269 82 C CA 1.097 60.157 59.018 0.070 0.000 1.774 82 C CB -1.172 26.725 27.740 0.261 0.000 1.993 82 C HN 0.557 nan 8.230 nan 0.000 0.496 83 D N 1.363 121.686 120.400 -0.128 0.000 2.309 83 D HA -0.081 4.558 4.640 -0.003 0.000 0.212 83 D C 2.196 178.175 176.300 -0.536 0.000 0.968 83 D CA 1.556 55.447 54.000 -0.182 0.000 0.882 83 D CB -0.370 40.444 40.800 0.024 0.000 0.918 83 D HN 0.700 nan 8.370 nan 0.000 0.503 84 S N -1.363 113.672 115.700 -1.108 0.000 2.474 84 S HA -0.096 4.372 4.470 -0.003 0.000 0.235 84 S C 1.873 176.167 174.600 -0.509 0.000 0.997 84 S CA 0.481 57.999 58.200 -1.136 0.000 0.949 84 S CB -0.182 62.181 63.200 -1.395 0.000 0.766 84 S HN 0.303 nan 8.310 nan 0.000 0.517 85 C N -0.049 119.002 119.300 -0.416 0.000 3.480 85 C HA 0.455 4.914 4.460 -0.003 0.000 0.480 85 C C 0.633 175.328 174.990 -0.491 0.000 1.410 85 C CA -0.481 58.292 59.018 -0.409 0.000 2.172 85 C CB -0.386 27.069 27.740 -0.475 0.000 3.162 85 C HN 0.595 nan 8.230 nan 0.000 0.635 86 H N -0.297 118.606 119.070 -0.278 0.000 2.797 86 H HA 0.393 4.948 4.556 -0.003 0.000 0.362 86 H C -0.625 174.417 175.328 -0.477 0.000 1.183 86 H CA -0.195 55.564 56.048 -0.482 0.000 1.197 86 H CB 1.457 30.692 29.762 -0.879 0.000 1.835 86 H HN -0.084 nan 8.280 nan 0.000 0.567 87 S N 1.514 116.936 115.700 -0.464 0.000 2.256 87 S HA 0.241 4.709 4.470 -0.003 0.000 0.210 87 S C -0.098 174.210 174.600 -0.486 0.000 1.329 87 S CA -0.540 57.452 58.200 -0.348 0.000 1.267 87 S CB -0.637 62.431 63.200 -0.221 0.000 1.086 87 S HN 0.280 nan 8.310 nan 0.000 0.468 88 F N 1.806 121.452 119.950 -0.505 0.000 2.490 88 F HA 0.121 4.647 4.527 -0.002 0.000 0.336 88 F C 1.166 176.456 175.800 -0.850 0.000 1.178 88 F CA -0.493 56.895 58.000 -1.020 0.000 1.301 88 F CB 0.405 38.283 39.000 -1.871 0.000 1.175 88 F HN 0.133 nan 8.300 nan 0.000 0.593 89 D N 2.522 122.612 120.400 -0.516 0.000 2.374 89 D HA 0.204 4.842 4.640 -0.003 0.000 0.240 89 D C -1.064 175.148 176.300 -0.147 0.000 1.229 89 D CA 0.352 54.229 54.000 -0.205 0.000 0.895 89 D CB -0.470 40.307 40.800 -0.039 0.000 1.046 89 D HN 0.223 nan 8.370 nan 0.000 0.498 90 F N 1.783 121.781 119.950 0.080 0.000 2.561 90 F HA 0.378 4.903 4.527 -0.003 0.000 0.321 90 F C 1.037 176.886 175.800 0.080 0.000 1.065 90 F CA -1.149 56.912 58.000 0.102 0.000 0.934 90 F CB 1.809 40.855 39.000 0.077 0.000 1.215 90 F HN 0.189 nan 8.300 nan 0.000 0.471 91 N N 3.133 122.019 118.700 0.311 0.000 2.733 91 N HA 0.203 4.941 4.740 -0.003 0.000 0.271 91 N C -1.144 174.416 175.510 0.084 0.000 1.720 91 N CA -0.210 52.932 53.050 0.153 0.000 0.803 91 N CB 0.590 39.146 38.487 0.115 0.000 1.208 91 N HN 0.587 nan 8.380 nan 0.000 0.498 92 M N 2.293 121.928 119.600 0.058 0.000 2.219 92 M HA 0.274 4.752 4.480 -0.003 0.000 0.353 92 M C -2.194 174.082 176.300 -0.040 0.000 1.304 92 M CA -0.998 54.303 55.300 0.002 0.000 1.115 92 M CB 0.590 33.145 32.600 -0.076 0.000 1.664 92 M HN 0.163 nan 8.290 nan 0.000 0.459 93 P HA -0.016 nan 4.420 nan 0.000 0.266 93 P C -1.175 175.965 177.300 -0.267 0.000 1.195 93 P CA 0.368 63.258 63.100 -0.351 0.000 0.768 93 P CB 0.028 31.495 31.700 -0.387 0.000 0.838 94 Y N -1.757 118.557 120.300 0.023 0.000 3.589 94 Y HA -0.204 4.344 4.550 -0.003 0.000 0.218 94 Y C 0.900 176.827 175.900 0.046 0.000 1.234 94 Y CA 0.418 58.542 58.100 0.041 0.000 1.576 94 Y CB -2.566 35.928 38.460 0.056 0.000 1.487 94 Y HN 0.464 nan 8.280 nan 0.000 0.616 95 A N 0.876 123.739 122.820 0.071 0.000 2.304 95 A HA 0.727 5.046 4.320 -0.003 0.000 0.271 95 A C 0.561 178.193 177.584 0.080 0.000 1.091 95 A CA 0.024 52.104 52.037 0.072 0.000 0.812 95 A CB 0.834 19.864 19.000 0.049 0.000 1.056 95 A HN 0.407 nan 8.150 nan 0.000 0.489 96 K N 0.643 121.092 120.400 0.081 0.000 2.480 96 K HA 0.576 4.895 4.320 -0.003 0.000 0.258 96 K C -0.667 175.979 176.600 0.076 0.000 0.990 96 K CA -0.957 55.369 56.287 0.066 0.000 0.857 96 K CB 1.490 34.019 32.500 0.048 0.000 1.384 96 K HN 0.533 nan 8.250 nan 0.000 0.446 97 K N 1.623 122.060 120.400 0.062 0.000 2.382 97 K HA -0.025 4.293 4.320 -0.003 0.000 0.275 97 K C -0.597 176.061 176.600 0.097 0.000 1.009 97 K CA -0.641 55.699 56.287 0.089 0.000 0.970 97 K CB 0.528 33.065 32.500 0.061 0.000 0.934 97 K HN 0.661 nan 8.250 nan 0.000 0.479 98 W N 7.059 128.360 121.300 0.002 0.000 2.295 98 W HA 0.155 4.814 4.660 -0.003 0.000 0.335 98 W C -1.476 175.032 176.519 -0.018 0.000 1.351 98 W CA -0.104 57.233 57.345 -0.014 0.000 1.273 98 W CB 0.259 29.700 29.460 -0.033 0.000 1.214 98 W HN 0.417 nan 8.180 nan 0.000 0.563 99 L N 7.776 128.453 121.223 -0.910 0.000 2.639 99 L HA 0.248 4.587 4.340 -0.003 0.000 0.264 99 L C -0.930 175.459 176.870 -0.802 0.000 0.948 99 L CA -0.760 53.710 54.840 -0.616 0.000 0.912 99 L CB 1.830 43.717 42.059 -0.288 0.000 1.294 99 L HN 0.461 nan 8.230 nan 0.000 0.412 100 R N 3.194 123.355 120.500 -0.566 0.000 2.202 100 R HA 0.441 4.780 4.340 -0.003 0.000 0.334 100 R C -1.462 174.732 176.300 -0.178 0.000 1.036 100 R CA -0.053 55.830 56.100 -0.360 0.000 0.878 100 R CB 0.638 30.894 30.300 -0.073 0.000 1.067 100 R HN 0.426 nan 8.270 nan 0.000 0.457 101 D N 3.307 123.606 120.400 -0.168 0.000 2.346 101 D HA 0.123 4.761 4.640 -0.003 0.000 0.255 101 D C -1.281 174.973 176.300 -0.076 0.000 1.276 101 D CA -0.189 53.752 54.000 -0.099 0.000 0.941 101 D CB 1.100 41.843 40.800 -0.096 0.000 1.199 101 D HN 0.623 nan 8.370 nan 0.000 0.537 102 E N 2.587 122.757 120.200 -0.049 0.000 2.145 102 E HA 0.438 4.786 4.350 -0.003 0.000 0.270 102 E C -2.277 174.308 176.600 -0.024 0.000 0.906 102 E CA -1.995 54.384 56.400 -0.035 0.000 0.761 102 E CB 1.426 31.116 29.700 -0.017 0.000 1.116 102 E HN 0.001 nan 8.360 nan 0.000 0.408 103 P HA 0.016 nan 4.420 nan 0.000 0.267 103 P C -0.320 176.975 177.300 -0.009 0.000 1.200 103 P CA -0.185 62.906 63.100 -0.015 0.000 0.772 103 P CB 0.553 32.247 31.700 -0.010 0.000 0.855 104 T N -0.908 113.642 114.554 -0.008 0.000 2.788 104 T HA 0.177 4.525 4.350 -0.003 0.000 0.287 104 T C 1.514 176.212 174.700 -0.004 0.000 1.007 104 T CA -0.706 61.388 62.100 -0.009 0.000 1.005 104 T CB 0.330 69.188 68.868 -0.016 0.000 1.012 104 T HN 0.093 nan 8.240 nan 0.000 0.530 105 I N 0.998 121.564 120.570 -0.007 0.000 2.208 105 I HA -0.151 4.018 4.170 -0.003 0.000 0.245 105 I C 2.967 179.082 176.117 -0.003 0.000 1.097 105 I CA 1.783 63.083 61.300 -0.000 0.000 1.363 105 I CB -2.127 35.868 38.000 -0.009 0.000 1.051 105 I HN 0.902 nan 8.210 nan 0.000 0.413 106 A N 0.617 123.428 122.820 -0.014 0.000 1.908 106 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 106 A C 2.188 179.765 177.584 -0.011 0.000 1.181 106 A CA 1.671 53.697 52.037 -0.018 0.000 0.627 106 A CB -0.672 18.312 19.000 -0.026 0.000 0.818 106 A HN 0.522 nan 8.150 nan 0.000 0.445 107 E N -0.087 120.109 120.200 -0.007 0.000 2.268 107 E HA -0.030 4.318 4.350 -0.003 0.000 0.195 107 E C 1.493 178.100 176.600 0.011 0.000 0.995 107 E CA 0.510 56.909 56.400 -0.002 0.000 0.836 107 E CB -0.239 29.459 29.700 -0.003 0.000 0.763 107 E HN 0.614 nan 8.360 nan 0.000 0.491 108 L N 0.518 121.756 121.223 0.024 0.000 2.551 108 L HA -0.016 4.322 4.340 -0.003 0.000 0.228 108 L C 2.321 179.209 176.870 0.031 0.000 1.153 108 L CA 0.074 54.949 54.840 0.059 0.000 0.851 108 L CB -0.342 41.781 42.059 0.107 0.000 0.959 108 L HN 0.159 nan 8.230 nan 0.000 0.451 109 A N 1.544 124.364 122.820 -0.000 0.000 2.024 109 A HA -0.233 4.086 4.320 -0.003 0.000 0.220 109 A C 2.316 179.885 177.584 -0.025 0.000 1.164 109 A CA 1.801 53.823 52.037 -0.025 0.000 0.643 109 A CB -0.368 18.616 19.000 -0.027 0.000 0.806 109 A HN 0.584 nan 8.150 nan 0.000 0.451 110 K N -0.414 119.982 120.400 -0.008 0.000 2.281 110 K HA -0.145 4.173 4.320 -0.003 0.000 0.203 110 K C -0.292 176.305 176.600 -0.004 0.000 1.046 110 K CA 1.541 57.825 56.287 -0.005 0.000 0.938 110 K CB -0.280 32.224 32.500 0.006 0.000 0.737 110 K HN 0.215 nan 8.250 nan 0.000 0.458 111 D N 1.236 121.635 120.400 -0.002 0.000 2.538 111 D HA 0.029 4.667 4.640 -0.003 0.000 0.234 111 D C 0.779 177.008 176.300 -0.119 0.000 1.191 111 D CA 0.156 54.148 54.000 -0.014 0.000 0.828 111 D CB 0.744 41.602 40.800 0.096 0.000 0.981 111 D HN 0.137 nan 8.370 nan 0.000 0.490 112 K N 0.810 121.154 120.400 -0.093 0.000 2.103 112 K HA -0.170 4.148 4.320 -0.003 0.000 0.207 112 K C 1.855 178.392 176.600 -0.105 0.000 1.048 112 K CA 1.262 57.485 56.287 -0.107 0.000 0.930 112 K CB -0.123 32.334 32.500 -0.071 0.000 0.716 112 K HN 0.126 nan 8.250 nan 0.000 0.444 113 S N 0.618 116.275 115.700 -0.071 0.000 2.359 113 S HA -0.233 4.236 4.470 -0.003 0.000 0.222 113 S C 1.812 176.379 174.600 -0.055 0.000 1.038 113 S CA 1.702 59.873 58.200 -0.048 0.000 1.051 113 S CB -0.689 62.499 63.200 -0.020 0.000 0.944 113 S HN 0.406 nan 8.310 nan 0.000 0.433 114 E N 1.099 121.261 120.200 -0.064 0.000 2.208 114 E HA 0.081 4.430 4.350 -0.003 0.000 0.193 114 E C 2.340 178.838 176.600 -0.170 0.000 0.988 114 E CA 0.541 56.915 56.400 -0.044 0.000 0.828 114 E CB -0.143 29.605 29.700 0.081 0.000 0.763 114 E HN 0.474 nan 8.360 nan 0.000 0.478 115 R N 0.548 120.841 120.500 -0.346 0.000 2.066 115 R HA -0.094 4.245 4.340 -0.003 0.000 0.232 115 R C 2.350 178.529 176.300 -0.202 0.000 1.131 115 R CA 1.430 57.275 56.100 -0.425 0.000 0.955 115 R CB -0.187 29.825 30.300 -0.480 0.000 0.851 115 R HN 0.199 nan 8.270 nan 0.000 0.432 116 Q N -0.003 119.708 119.800 -0.148 0.000 2.084 116 Q HA -0.129 4.209 4.340 -0.003 0.000 0.202 116 Q C 2.161 178.130 176.000 -0.052 0.000 0.978 116 Q CA 1.691 57.435 55.803 -0.098 0.000 0.844 116 Q CB -0.126 28.565 28.738 -0.078 0.000 0.898 116 Q HN 0.369 nan 8.270 nan 0.000 0.426 117 A N 0.857 123.662 122.820 -0.025 0.000 1.902 117 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 117 A C 2.263 179.889 177.584 0.070 0.000 1.181 117 A CA 1.603 53.654 52.037 0.024 0.000 0.623 117 A CB -0.827 18.194 19.000 0.036 0.000 0.818 117 A HN 0.415 nan 8.150 nan 0.000 0.443 118 A N -0.245 122.619 122.820 0.073 0.000 1.902 118 A HA -0.039 4.279 4.320 -0.003 0.000 0.217 118 A C 2.137 179.857 177.584 0.225 0.000 1.181 118 A CA 1.477 53.628 52.037 0.190 0.000 0.623 118 A CB -0.599 18.527 19.000 0.211 0.000 0.818 118 A HN 0.469 nan 8.150 nan 0.000 0.443 119 L N -0.969 120.260 121.223 0.009 0.000 2.201 119 L HA -0.146 4.192 4.340 -0.003 0.000 0.212 119 L C 2.826 179.636 176.870 -0.099 0.000 1.105 119 L CA 0.887 55.592 54.840 -0.224 0.000 0.775 119 L CB -0.397 41.482 42.059 -0.301 0.000 0.913 119 L HN 0.457 nan 8.230 nan 0.000 0.440 120 A N -1.096 121.735 122.820 0.019 0.000 2.169 120 A HA 0.062 4.380 4.320 -0.003 0.000 0.212 120 A C 1.324 178.999 177.584 0.151 0.000 1.153 120 A CA 0.232 52.304 52.037 0.058 0.000 0.756 120 A CB -0.118 18.901 19.000 0.031 0.000 0.813 120 A HN 0.327 nan 8.150 nan 0.000 0.471 121 S N -0.501 115.347 115.700 0.246 0.000 2.681 121 S HA 0.607 5.076 4.470 -0.003 0.000 0.270 121 S C 0.570 175.394 174.600 0.374 0.000 1.209 121 S CA -0.246 58.107 58.200 0.256 0.000 0.988 121 S CB 1.063 64.403 63.200 0.233 0.000 1.006 121 S HN 0.673 nan 8.310 nan 0.000 0.558 122 A N 2.500 125.442 122.820 0.203 0.000 2.466 122 A HA 0.430 4.748 4.320 -0.003 0.000 0.238 122 A C -2.162 175.364 177.584 -0.097 0.000 1.074 122 A CA -1.071 51.032 52.037 0.110 0.000 0.774 122 A CB -0.819 18.187 19.000 0.009 0.000 1.015 122 A HN 0.553 nan 8.150 nan 0.000 0.498 123 P HA -0.037 nan 4.420 nan 0.000 0.269 123 P C 0.365 177.393 177.300 -0.452 0.000 1.209 123 P CA 0.198 62.585 63.100 -1.189 0.000 0.776 123 P CB 0.391 31.173 31.700 -1.530 0.000 0.876 124 H N 1.519 120.376 119.070 -0.354 0.000 2.470 124 H HA 0.014 4.569 4.556 -0.003 0.000 0.289 124 H C -0.469 174.749 175.328 -0.183 0.000 1.033 124 H CA 1.159 57.085 56.048 -0.204 0.000 1.331 124 H CB 0.463 30.104 29.762 -0.202 0.000 1.414 124 H HN 0.465 nan 8.280 nan 0.000 0.545 125 D N -0.984 119.382 120.400 -0.057 0.000 2.661 125 D HA 0.267 4.906 4.640 -0.003 0.000 0.228 125 D C -1.102 175.140 176.300 -0.097 0.000 1.210 125 D CA -0.497 53.470 54.000 -0.055 0.000 0.826 125 D CB 2.322 43.164 40.800 0.070 0.000 1.542 125 D HN -0.127 nan 8.370 nan 0.000 0.447 126 T N 0.852 115.365 114.554 -0.069 0.000 2.864 126 T HA 0.595 4.943 4.350 -0.003 0.000 0.299 126 T C -0.469 174.228 174.700 -0.005 0.000 1.011 126 T CA -0.585 61.484 62.100 -0.051 0.000 0.975 126 T CB 0.719 69.550 68.868 -0.061 0.000 0.962 126 T HN 0.340 nan 8.240 nan 0.000 0.448 127 V N 0.577 120.505 119.914 0.023 0.000 3.119 127 V HA 0.684 4.802 4.120 -0.003 0.000 0.311 127 V C -0.130 175.996 176.094 0.054 0.000 1.259 127 V CA -0.766 61.556 62.300 0.038 0.000 1.067 127 V CB 1.904 33.755 31.823 0.047 0.000 1.123 127 V HN 0.466 nan 8.190 nan 0.000 0.463 128 D N -0.075 120.359 120.400 0.057 0.000 2.201 128 D HA 0.223 4.861 4.640 -0.003 0.000 0.209 128 D C 0.313 176.670 176.300 0.094 0.000 0.961 128 D CA 1.379 55.422 54.000 0.072 0.000 0.861 128 D CB 0.804 41.639 40.800 0.059 0.000 0.997 128 D HN 0.382 nan 8.370 nan 0.000 0.486 129 V N 1.241 121.203 119.914 0.080 0.000 2.808 129 V HA 0.301 4.419 4.120 -0.003 0.000 0.308 129 V C -0.345 175.794 176.094 0.075 0.000 1.099 129 V CA -0.856 61.495 62.300 0.084 0.000 0.920 129 V CB 2.979 34.837 31.823 0.059 0.000 1.014 129 V HN -0.250 nan 8.190 nan 0.000 0.425 130 V N 4.740 124.703 119.914 0.083 0.000 2.435 130 V HA 0.540 4.658 4.120 -0.003 0.000 0.290 130 V C -0.274 175.853 176.094 0.054 0.000 1.030 130 V CA -0.558 61.782 62.300 0.068 0.000 0.881 130 V CB 2.047 33.915 31.823 0.076 0.000 0.983 130 V HN 0.621 nan 8.190 nan 0.000 0.445 131 V N 5.494 125.427 119.914 0.033 0.000 2.417 131 V HA 0.424 4.542 4.120 -0.003 0.000 0.291 131 V C -0.210 175.884 176.094 -0.001 0.000 1.024 131 V CA -0.589 61.723 62.300 0.019 0.000 0.861 131 V CB 1.914 33.737 31.823 0.001 0.000 0.985 131 V HN 0.602 nan 8.190 nan 0.000 0.436 132 V N 4.005 123.923 119.914 0.007 0.000 2.328 132 V HA 0.907 5.025 4.120 -0.003 0.000 0.278 132 V C 0.531 176.615 176.094 -0.017 0.000 1.021 132 V CA 0.208 62.505 62.300 -0.005 0.000 0.838 132 V CB 0.676 32.504 31.823 0.008 0.000 0.999 132 V HN 1.259 nan 8.190 nan 0.000 0.447 133 G N 3.498 112.271 108.800 -0.044 0.000 3.101 133 G HA2 0.065 4.023 3.960 -0.003 0.000 0.672 133 G HA3 0.065 4.023 3.960 -0.003 0.000 0.672 133 G C -0.208 174.624 174.900 -0.113 0.000 1.331 133 G CA -0.294 44.778 45.100 -0.046 0.000 0.925 133 G HN 1.151 nan 8.290 nan 0.000 0.596 134 S N 1.130 116.752 115.700 -0.130 0.000 2.481 134 S HA 0.628 5.096 4.470 -0.003 0.000 0.243 134 S C 1.218 175.839 174.600 0.035 0.000 1.152 134 S CA 0.579 58.614 58.200 -0.274 0.000 1.168 134 S CB 0.716 63.710 63.200 -0.344 0.000 0.835 134 S HN 1.709 nan 8.310 nan 0.000 0.474 135 G N 1.095 109.943 108.800 0.081 0.000 2.531 135 G HA2 0.505 4.463 3.960 -0.003 0.000 0.253 135 G HA3 0.505 4.463 3.960 -0.003 0.000 0.253 135 G C 0.980 176.042 174.900 0.269 0.000 1.439 135 G CA -0.317 44.883 45.100 0.167 0.000 1.056 135 G HN 0.427 nan 8.290 nan 0.000 0.555 136 G N -0.502 108.428 108.800 0.216 0.000 2.422 136 G HA2 0.124 4.083 3.960 -0.003 0.000 0.218 136 G HA3 0.124 4.083 3.960 -0.003 0.000 0.218 136 G C 1.857 176.901 174.900 0.239 0.000 1.140 136 G CA 1.731 46.970 45.100 0.231 0.000 0.775 136 G HN 0.838 nan 8.290 nan 0.000 0.545 137 A N 0.827 123.761 122.820 0.190 0.000 1.872 137 A HA 0.248 4.566 4.320 -0.003 0.000 0.214 137 A C 2.673 180.353 177.584 0.160 0.000 1.187 137 A CA 1.939 54.082 52.037 0.177 0.000 0.614 137 A CB -0.943 18.143 19.000 0.144 0.000 0.826 137 A HN 0.450 nan 8.150 nan 0.000 0.442 138 G N -1.533 107.333 108.800 0.111 0.000 2.403 138 G HA2 -0.073 3.885 3.960 -0.003 0.000 0.216 138 G HA3 -0.073 3.885 3.960 -0.003 0.000 0.216 138 G C 1.354 176.279 174.900 0.041 0.000 1.154 138 G CA 0.894 46.015 45.100 0.035 0.000 0.784 138 G HN 0.371 nan 8.290 nan 0.000 0.538 139 F N 1.907 121.919 119.950 0.103 0.000 2.102 139 F HA -0.046 4.480 4.527 -0.003 0.000 0.298 139 F C 3.117 179.004 175.800 0.145 0.000 1.105 139 F CA 1.522 59.584 58.000 0.104 0.000 1.239 139 F CB -0.378 38.676 39.000 0.089 0.000 0.991 139 F HN 0.073 nan 8.300 nan 0.000 0.474 140 S N 0.012 115.944 115.700 0.387 0.000 2.359 140 S HA -0.248 4.220 4.470 -0.003 0.000 0.224 140 S C 2.348 177.162 174.600 0.356 0.000 1.035 140 S CA 1.202 59.680 58.200 0.464 0.000 1.018 140 S CB -0.840 62.633 63.200 0.455 0.000 0.876 140 S HN 0.386 nan 8.310 nan 0.000 0.448 141 A N 1.496 124.441 122.820 0.207 0.000 1.902 141 A HA 0.126 4.444 4.320 -0.003 0.000 0.217 141 A C 2.360 180.010 177.584 0.111 0.000 1.181 141 A CA 1.697 53.804 52.037 0.116 0.000 0.623 141 A CB -1.076 17.965 19.000 0.069 0.000 0.818 141 A HN 0.518 nan 8.150 nan 0.000 0.443 142 A N 0.002 122.896 122.820 0.123 0.000 1.877 142 A HA -0.089 4.229 4.320 -0.003 0.000 0.216 142 A C 2.135 179.800 177.584 0.136 0.000 1.186 142 A CA 1.574 53.672 52.037 0.101 0.000 0.620 142 A CB -0.599 18.448 19.000 0.078 0.000 0.822 142 A HN 0.496 nan 8.150 nan 0.000 0.443 143 I N -1.128 119.564 120.570 0.205 0.000 2.142 143 I HA -0.218 3.950 4.170 -0.003 0.000 0.240 143 I C 2.817 179.080 176.117 0.243 0.000 1.078 143 I CA 1.419 62.848 61.300 0.215 0.000 1.343 143 I CB -0.486 37.654 38.000 0.234 0.000 1.046 143 I HN 0.299 nan 8.210 nan 0.000 0.405 144 S N 0.357 116.240 115.700 0.305 0.000 2.369 144 S HA -0.302 4.167 4.470 -0.003 0.000 0.225 144 S C 2.186 176.838 174.600 0.086 0.000 1.043 144 S CA 1.914 60.222 58.200 0.180 0.000 1.074 144 S CB -0.392 62.837 63.200 0.049 0.000 0.962 144 S HN 0.536 nan 8.310 nan 0.000 0.433 145 A N 0.230 123.087 122.820 0.061 0.000 1.877 145 A HA -0.103 4.215 4.320 -0.003 0.000 0.216 145 A C 2.350 179.962 177.584 0.046 0.000 1.186 145 A CA 2.279 54.334 52.037 0.030 0.000 0.620 145 A CB -1.486 17.525 19.000 0.018 0.000 0.822 145 A HN 0.550 nan 8.150 nan 0.000 0.443 146 T N 0.378 114.970 114.554 0.064 0.000 2.684 146 T HA -0.144 4.204 4.350 -0.003 0.000 0.267 146 T C 1.359 176.095 174.700 0.060 0.000 1.036 146 T CA 1.736 63.872 62.100 0.059 0.000 1.148 146 T CB -0.460 68.446 68.868 0.063 0.000 0.863 146 T HN 0.462 nan 8.240 nan 0.000 0.436 147 D N 0.760 121.209 120.400 0.082 0.000 2.348 147 D HA 0.048 4.686 4.640 -0.003 0.000 0.216 147 D C 1.758 178.092 176.300 0.057 0.000 0.970 147 D CA 0.482 54.530 54.000 0.080 0.000 0.889 147 D CB -0.182 40.695 40.800 0.129 0.000 0.912 147 D HN 0.234 nan 8.370 nan 0.000 0.524 148 S N -1.029 114.698 115.700 0.045 0.000 2.605 148 S HA 0.305 4.773 4.470 -0.003 0.000 0.217 148 S C 1.501 176.115 174.600 0.024 0.000 0.958 148 S CA 0.434 58.650 58.200 0.026 0.000 0.919 148 S CB 0.542 63.749 63.200 0.013 0.000 0.780 148 S HN 0.421 nan 8.310 nan 0.000 0.507 149 G N 1.035 109.851 108.800 0.028 0.000 2.175 149 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.244 149 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.244 149 G C 0.148 175.063 174.900 0.025 0.000 0.982 149 G CA -0.082 45.033 45.100 0.024 0.000 0.641 149 G HN 0.805 nan 8.290 nan 0.000 0.527 150 A N -0.327 122.510 122.820 0.028 0.000 2.302 150 A HA 0.765 5.083 4.320 -0.003 0.000 0.285 150 A C 0.346 177.950 177.584 0.033 0.000 1.105 150 A CA 0.265 52.321 52.037 0.031 0.000 0.816 150 A CB 0.843 19.864 19.000 0.034 0.000 1.067 150 A HN 0.736 nan 8.150 nan 0.000 0.489 151 K N 1.630 122.050 120.400 0.034 0.000 2.285 151 K HA 0.492 4.810 4.320 -0.003 0.000 0.286 151 K C -1.037 175.588 176.600 0.041 0.000 1.072 151 K CA 0.110 56.418 56.287 0.034 0.000 0.913 151 K CB 0.453 32.970 32.500 0.028 0.000 1.067 151 K HN 0.357 nan 8.250 nan 0.000 0.479 152 V N 5.910 125.849 119.914 0.041 0.000 2.769 152 V HA 0.534 4.653 4.120 -0.003 0.000 0.312 152 V C -0.043 176.079 176.094 0.046 0.000 1.058 152 V CA -0.912 61.415 62.300 0.045 0.000 0.952 152 V CB 1.700 33.548 31.823 0.043 0.000 1.019 152 V HN 0.673 nan 8.190 nan 0.000 0.445 153 I N 4.011 124.611 120.570 0.050 0.000 2.433 153 I HA 0.447 4.615 4.170 -0.003 0.000 0.292 153 I C -1.108 175.028 176.117 0.032 0.000 1.001 153 I CA -0.661 60.670 61.300 0.052 0.000 1.119 153 I CB 1.868 39.913 38.000 0.076 0.000 1.289 153 I HN 0.374 nan 8.210 nan 0.000 0.438 154 L N 8.778 130.007 121.223 0.010 0.000 2.319 154 L HA 0.632 4.970 4.340 -0.003 0.000 0.281 154 L C -0.547 176.300 176.870 -0.038 0.000 1.005 154 L CA -0.290 54.526 54.840 -0.041 0.000 0.828 154 L CB 1.074 43.067 42.059 -0.110 0.000 1.227 154 L HN 0.496 nan 8.230 nan 0.000 0.415 155 I N 1.333 121.883 120.570 -0.033 0.000 2.562 155 I HA 0.849 5.018 4.170 -0.003 0.000 0.301 155 I C -0.903 175.192 176.117 -0.037 0.000 1.003 155 I CA -0.657 60.634 61.300 -0.015 0.000 1.127 155 I CB 2.051 40.052 38.000 0.002 0.000 1.304 155 I HN 0.652 nan 8.210 nan 0.000 0.446 156 E N 4.299 124.489 120.200 -0.017 0.000 2.263 156 E HA 0.263 4.611 4.350 -0.003 0.000 0.268 156 E C -0.013 176.593 176.600 0.010 0.000 0.884 156 E CA -0.884 55.507 56.400 -0.015 0.000 0.766 156 E CB 1.953 31.641 29.700 -0.020 0.000 1.196 156 E HN 0.755 nan 8.360 nan 0.000 0.416 157 K N 2.972 123.380 120.400 0.013 0.000 2.217 157 K HA 0.066 4.384 4.320 -0.003 0.000 0.202 157 K C 0.313 176.943 176.600 0.049 0.000 1.051 157 K CA 0.550 56.849 56.287 0.020 0.000 0.952 157 K CB 0.138 32.647 32.500 0.014 0.000 0.736 157 K HN 0.350 nan 8.250 nan 0.000 0.453 158 E N 1.259 121.499 120.200 0.068 0.000 2.405 158 E HA 0.066 4.415 4.350 -0.003 0.000 0.253 158 E C -1.791 174.858 176.600 0.082 0.000 1.257 158 E CA -2.074 54.393 56.400 0.112 0.000 0.960 158 E CB 0.341 30.112 29.700 0.119 0.000 1.077 158 E HN 0.037 nan 8.360 nan 0.000 0.512 159 P HA 0.014 nan 4.420 nan 0.000 0.245 159 P C 0.336 177.613 177.300 -0.038 0.000 1.203 159 P CA 0.503 63.635 63.100 0.053 0.000 0.792 159 P CB 0.346 32.105 31.700 0.098 0.000 0.997 160 V N -2.040 117.791 119.914 -0.138 0.000 2.823 160 V HA 0.567 4.686 4.120 -0.003 0.000 0.312 160 V C 0.310 176.316 176.094 -0.148 0.000 1.072 160 V CA -1.766 60.420 62.300 -0.190 0.000 0.937 160 V CB 2.007 33.601 31.823 -0.382 0.000 1.013 160 V HN -0.032 nan 8.190 nan 0.000 0.430 161 I N 1.083 121.590 120.570 -0.105 0.000 3.156 161 I HA 0.885 5.053 4.170 -0.003 0.000 0.306 161 I C 1.318 177.406 176.117 -0.049 0.000 1.048 161 I CA 0.314 61.618 61.300 0.006 0.000 1.207 161 I CB 0.887 38.987 38.000 0.167 0.000 1.456 161 I HN 1.364 nan 8.210 nan 0.000 0.616 162 G N 0.512 109.363 108.800 0.084 0.000 2.254 162 G HA2 -0.016 3.942 3.960 -0.003 0.000 0.225 162 G HA3 -0.016 3.942 3.960 -0.003 0.000 0.225 162 G C 0.969 175.879 174.900 0.016 0.000 1.003 162 G CA 0.133 45.259 45.100 0.043 0.000 0.622 162 G HN 2.085 nan 8.290 nan 0.000 0.507 163 G N 0.774 109.567 108.800 -0.012 0.000 2.614 163 G HA2 -0.383 3.575 3.960 -0.003 0.000 0.303 163 G HA3 -0.383 3.575 3.960 -0.003 0.000 0.303 163 G C 0.794 175.695 174.900 0.003 0.000 1.270 163 G CA 1.043 46.149 45.100 0.009 0.000 0.988 163 G HN 1.087 nan 8.290 nan 0.000 0.551 164 N N 1.043 119.754 118.700 0.018 0.000 2.424 164 N HA 0.201 4.939 4.740 -0.003 0.000 0.178 164 N C 2.466 178.000 175.510 0.040 0.000 1.060 164 N CA 1.410 54.472 53.050 0.021 0.000 0.901 164 N CB -0.312 38.171 38.487 -0.006 0.000 0.979 164 N HN 0.797 nan 8.380 nan 0.000 0.451 165 A N 2.099 124.950 122.820 0.052 0.000 1.978 165 A HA -0.206 4.112 4.320 -0.003 0.000 0.220 165 A C 2.006 179.634 177.584 0.074 0.000 1.170 165 A CA 1.562 53.644 52.037 0.075 0.000 0.636 165 A CB -0.421 18.639 19.000 0.099 0.000 0.810 165 A HN 0.497 nan 8.150 nan 0.000 0.448 166 K N -0.169 120.262 120.400 0.052 0.000 2.504 166 K HA 0.125 4.443 4.320 -0.003 0.000 0.195 166 K C 0.976 177.637 176.600 0.103 0.000 1.036 166 K CA 1.059 57.379 56.287 0.055 0.000 0.984 166 K CB -0.320 32.170 32.500 -0.016 0.000 0.788 166 K HN 0.458 nan 8.250 nan 0.000 0.488 167 L N 0.878 122.159 121.223 0.097 0.000 2.607 167 L HA 0.286 4.624 4.340 -0.003 0.000 0.228 167 L C 0.797 177.726 176.870 0.098 0.000 1.123 167 L CA -0.604 54.299 54.840 0.105 0.000 0.890 167 L CB 0.097 42.218 42.059 0.104 0.000 1.103 167 L HN 0.144 nan 8.230 nan 0.000 0.468 168 A N 0.232 123.115 122.820 0.105 0.000 2.462 168 A HA 0.515 4.833 4.320 -0.003 0.000 0.243 168 A C 0.909 178.558 177.584 0.108 0.000 1.076 168 A CA 0.742 52.852 52.037 0.121 0.000 0.773 168 A CB 0.638 19.710 19.000 0.119 0.000 1.010 168 A HN 0.318 nan 8.150 nan 0.000 0.493 169 A N 2.255 125.146 122.820 0.118 0.000 2.008 169 A HA 0.468 4.787 4.320 -0.003 0.000 0.201 169 A C 2.057 179.695 177.584 0.091 0.000 1.794 169 A CA 1.080 53.172 52.037 0.091 0.000 0.952 169 A CB -0.962 18.096 19.000 0.097 0.000 1.147 169 A HN 1.368 nan 8.150 nan 0.000 0.589 170 G N -0.417 108.451 108.800 0.112 0.000 2.469 170 G HA2 0.336 4.294 3.960 -0.003 0.000 0.220 170 G HA3 0.336 4.294 3.960 -0.003 0.000 0.220 170 G C 0.893 175.848 174.900 0.091 0.000 1.136 170 G CA 1.391 46.550 45.100 0.098 0.000 0.759 170 G HN 1.818 nan 8.290 nan 0.000 0.562 171 G N -1.872 106.993 108.800 0.109 0.000 2.361 171 G HA2 0.339 4.298 3.960 -0.003 0.000 0.305 171 G HA3 0.339 4.298 3.960 -0.003 0.000 0.305 171 G C -1.121 173.861 174.900 0.137 0.000 1.367 171 G CA -0.238 44.934 45.100 0.120 0.000 0.951 171 G HN 0.508 nan 8.290 nan 0.000 0.615 172 M N 1.591 121.292 119.600 0.169 0.000 2.072 172 M HA 0.442 4.920 4.480 -0.003 0.000 0.331 172 M C -0.620 175.802 176.300 0.203 0.000 1.004 172 M CA -0.895 54.503 55.300 0.163 0.000 0.952 172 M CB 0.731 33.417 32.600 0.144 0.000 1.511 172 M HN 0.470 nan 8.290 nan 0.000 0.422 173 N N 3.469 122.270 118.700 0.168 0.000 2.518 173 N HA 0.663 5.402 4.740 -0.003 0.000 0.266 173 N C -1.004 174.601 175.510 0.158 0.000 1.196 173 N CA 0.138 53.303 53.050 0.191 0.000 0.947 173 N CB 1.389 39.960 38.487 0.139 0.000 1.098 173 N HN 0.773 nan 8.380 nan 0.000 0.450 174 A N 0.041 122.982 122.820 0.203 0.000 2.597 174 A HA 0.841 5.160 4.320 -0.003 0.000 0.292 174 A C -1.559 176.163 177.584 0.229 0.000 1.057 174 A CA -0.442 51.666 52.037 0.119 0.000 0.674 174 A CB 0.983 19.934 19.000 -0.082 0.000 1.278 174 A HN 0.731 nan 8.150 nan 0.000 0.416 175 A N -0.389 122.545 122.820 0.189 0.000 2.593 175 A HA 0.653 4.971 4.320 -0.003 0.000 0.290 175 A C -1.654 176.094 177.584 0.273 0.000 1.126 175 A CA -0.509 51.682 52.037 0.257 0.000 0.695 175 A CB 0.612 19.729 19.000 0.195 0.000 1.290 175 A HN 1.704 nan 8.150 nan 0.000 0.414 176 W N 3.328 124.666 121.300 0.063 0.000 2.688 176 W HA 0.374 5.033 4.660 -0.003 0.000 0.402 176 W C 0.826 177.386 176.519 0.068 0.000 1.188 176 W CA 0.433 57.818 57.345 0.067 0.000 1.561 176 W CB -0.312 29.178 29.460 0.051 0.000 1.653 176 W HN 0.766 nan 8.180 nan 0.000 0.442 177 T N 0.750 115.441 114.554 0.229 0.000 2.816 177 T HA 0.130 4.478 4.350 -0.003 0.000 0.282 177 T C 0.990 175.635 174.700 -0.091 0.000 0.993 177 T CA -0.392 61.746 62.100 0.064 0.000 0.994 177 T CB 1.429 70.388 68.868 0.153 0.000 1.025 177 T HN 0.279 nan 8.240 nan 0.000 0.529 178 D N 0.365 120.723 120.400 -0.069 0.000 2.144 178 D HA -0.063 4.575 4.640 -0.003 0.000 0.200 178 D C 2.176 178.460 176.300 -0.027 0.000 0.978 178 D CA 1.167 55.108 54.000 -0.098 0.000 0.833 178 D CB -0.262 40.498 40.800 -0.067 0.000 0.961 178 D HN 0.575 nan 8.370 nan 0.000 0.470 179 Q N 0.673 120.519 119.800 0.076 0.000 2.061 179 Q HA -0.124 4.214 4.340 -0.003 0.000 0.204 179 Q C 2.207 178.260 176.000 0.087 0.000 0.984 179 Q CA 1.156 57.029 55.803 0.117 0.000 0.846 179 Q CB -0.230 28.669 28.738 0.268 0.000 0.902 179 Q HN 0.385 nan 8.270 nan 0.000 0.421 180 Q N 0.309 120.194 119.800 0.141 0.000 2.061 180 Q HA -0.198 4.141 4.340 -0.003 0.000 0.204 180 Q C 1.979 178.059 176.000 0.133 0.000 0.984 180 Q CA 1.488 57.384 55.803 0.155 0.000 0.846 180 Q CB -0.062 28.880 28.738 0.340 0.000 0.902 180 Q HN 0.283 nan 8.270 nan 0.000 0.421 181 K N 0.124 120.526 120.400 0.003 0.000 2.063 181 K HA -0.144 4.174 4.320 -0.003 0.000 0.208 181 K C 2.026 178.624 176.600 -0.003 0.000 1.048 181 K CA 1.244 57.499 56.287 -0.053 0.000 0.928 181 K CB -0.222 32.100 32.500 -0.297 0.000 0.713 181 K HN 0.156 nan 8.250 nan 0.000 0.442 182 A N 1.437 124.250 122.820 -0.012 0.000 2.024 182 A HA -0.149 4.169 4.320 -0.003 0.000 0.220 182 A C 1.540 179.135 177.584 0.018 0.000 1.164 182 A CA 1.415 53.453 52.037 0.000 0.000 0.643 182 A CB -0.099 18.901 19.000 -0.000 0.000 0.806 182 A HN 0.070 nan 8.150 nan 0.000 0.451 183 K N -0.744 119.674 120.400 0.030 0.000 2.417 183 K HA 0.144 4.463 4.320 -0.003 0.000 0.196 183 K C -0.239 176.390 176.600 0.050 0.000 1.023 183 K CA 0.189 56.493 56.287 0.030 0.000 1.122 183 K CB 0.138 32.647 32.500 0.015 0.000 0.850 183 K HN 0.545 nan 8.250 nan 0.000 0.521 184 K N 0.418 120.861 120.400 0.071 0.000 3.251 184 K HA -0.146 4.173 4.320 -0.003 0.000 0.282 184 K C -0.368 176.314 176.600 0.135 0.000 1.201 184 K CA 0.313 56.657 56.287 0.096 0.000 0.827 184 K CB -1.626 30.913 32.500 0.064 0.000 1.286 184 K HN 0.167 nan 8.250 nan 0.000 0.503 185 I N 0.520 121.202 120.570 0.187 0.000 2.499 185 I HA 0.151 4.320 4.170 -0.003 0.000 0.296 185 I C 0.610 176.941 176.117 0.356 0.000 0.992 185 I CA -0.385 61.036 61.300 0.201 0.000 1.297 185 I CB 1.760 39.860 38.000 0.167 0.000 1.410 185 I HN -0.060 nan 8.210 nan 0.000 0.507 186 T N 4.088 118.705 114.554 0.105 0.000 2.786 186 T HA 0.389 4.737 4.350 -0.003 0.000 0.283 186 T C -0.743 173.627 174.700 -0.549 0.000 0.992 186 T CA -0.423 61.512 62.100 -0.274 0.000 0.954 186 T CB 1.143 69.865 68.868 -0.243 0.000 0.934 186 T HN 0.534 nan 8.240 nan 0.000 0.440 187 D N 1.053 120.760 120.400 -1.155 0.000 2.752 187 D HA 0.717 5.355 4.640 -0.003 0.000 0.313 187 D C -1.189 174.766 176.300 -0.576 0.000 1.225 187 D CA -0.310 53.360 54.000 -0.550 0.000 0.976 187 D CB 2.159 42.870 40.800 -0.149 0.000 1.443 187 D HN 0.584 nan 8.370 nan 0.000 0.515 188 S N -1.226 114.361 115.700 -0.188 0.000 2.567 188 S HA 0.510 4.978 4.470 -0.003 0.000 0.270 188 S C -2.588 172.043 174.600 0.051 0.000 1.152 188 S CA -0.889 57.281 58.200 -0.050 0.000 0.835 188 S CB 1.941 65.088 63.200 -0.087 0.000 1.115 188 S HN 0.213 nan 8.310 nan 0.000 0.459 189 P HA -0.023 nan 4.420 nan 0.000 0.218 189 P C 0.902 178.272 177.300 0.116 0.000 1.149 189 P CA 1.332 64.499 63.100 0.113 0.000 0.817 189 P CB 0.008 31.772 31.700 0.106 0.000 0.785 190 E N -0.644 119.595 120.200 0.066 0.000 2.110 190 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 190 E C 1.838 178.510 176.600 0.119 0.000 0.988 190 E CA 0.690 57.126 56.400 0.061 0.000 0.804 190 E CB -1.303 28.396 29.700 -0.001 0.000 0.745 190 E HN 0.135 nan 8.360 nan 0.000 0.458 191 L N 0.067 121.329 121.223 0.065 0.000 2.056 191 L HA 0.001 4.339 4.340 -0.003 0.000 0.207 191 L C 2.162 179.081 176.870 0.081 0.000 1.078 191 L CA 1.623 56.494 54.840 0.052 0.000 0.749 191 L CB -0.437 41.616 42.059 -0.010 0.000 0.901 191 L HN 0.206 nan 8.230 nan 0.000 0.433 192 M N -1.887 117.772 119.600 0.098 0.000 2.080 192 M HA -0.270 4.208 4.480 -0.003 0.000 0.260 192 M C 2.231 178.602 176.300 0.118 0.000 1.068 192 M CA 2.103 57.466 55.300 0.104 0.000 1.109 192 M CB -0.328 32.345 32.600 0.121 0.000 1.342 192 M HN 0.344 nan 8.290 nan 0.000 0.405 193 F N 1.036 121.001 119.950 0.024 0.000 2.069 193 F HA -0.264 4.262 4.527 -0.003 0.000 0.298 193 F C 2.231 178.038 175.800 0.011 0.000 1.113 193 F CA 2.441 60.453 58.000 0.019 0.000 1.214 193 F CB -0.603 38.408 39.000 0.018 0.000 0.978 193 F HN 0.273 nan 8.300 nan 0.000 0.474 194 E N -0.024 120.316 120.200 0.234 0.000 2.058 194 E HA -0.269 4.079 4.350 -0.003 0.000 0.194 194 E C 1.904 178.497 176.600 -0.012 0.000 0.997 194 E CA 1.757 58.227 56.400 0.118 0.000 0.801 194 E CB -0.243 29.540 29.700 0.139 0.000 0.746 194 E HN 0.428 nan 8.360 nan 0.000 0.450 195 D N -0.517 119.884 120.400 0.001 0.000 2.149 195 D HA -0.130 4.509 4.640 -0.003 0.000 0.198 195 D C 1.915 178.181 176.300 -0.058 0.000 0.990 195 D CA 1.481 55.471 54.000 -0.017 0.000 0.839 195 D CB -0.442 40.362 40.800 0.007 0.000 0.948 195 D HN 0.183 nan 8.370 nan 0.000 0.460 196 T N 0.767 115.261 114.554 -0.099 0.000 2.770 196 T HA -0.070 4.279 4.350 -0.003 0.000 0.263 196 T C 1.971 176.554 174.700 -0.194 0.000 1.039 196 T CA 0.749 62.770 62.100 -0.131 0.000 1.142 196 T CB -0.001 68.782 68.868 -0.141 0.000 0.868 196 T HN 0.052 nan 8.240 nan 0.000 0.435 197 M N 1.448 120.861 119.600 -0.313 0.000 2.086 197 M HA -0.052 4.426 4.480 -0.003 0.000 0.261 197 M C 2.291 178.501 176.300 -0.150 0.000 1.067 197 M CA 1.558 56.691 55.300 -0.279 0.000 1.116 197 M CB -1.105 31.286 32.600 -0.349 0.000 1.348 197 M HN 0.245 nan 8.290 nan 0.000 0.407 198 K N 0.149 120.485 120.400 -0.106 0.000 2.032 198 K HA -0.135 4.183 4.320 -0.003 0.000 0.209 198 K C 2.018 178.579 176.600 -0.064 0.000 1.048 198 K CA 1.866 58.115 56.287 -0.063 0.000 0.927 198 K CB -0.515 31.964 32.500 -0.035 0.000 0.712 198 K HN 0.347 nan 8.250 nan 0.000 0.441 199 G N -0.045 108.715 108.800 -0.068 0.000 2.432 199 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.219 199 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.219 199 G C 1.404 176.253 174.900 -0.085 0.000 1.135 199 G CA 0.705 45.769 45.100 -0.061 0.000 0.767 199 G HN 0.488 nan 8.290 nan 0.000 0.550 200 G N -0.709 108.026 108.800 -0.108 0.000 3.026 200 G HA2 0.277 4.235 3.960 -0.003 0.000 0.208 200 G HA3 0.277 4.235 3.960 -0.003 0.000 0.208 200 G C 0.630 175.434 174.900 -0.159 0.000 1.169 200 G CA 0.393 45.409 45.100 -0.140 0.000 0.788 200 G HN 0.514 nan 8.290 nan 0.000 0.533 201 Q N -0.427 119.302 119.800 -0.118 0.000 2.494 201 Q HA -0.217 4.122 4.340 -0.003 0.000 0.272 201 Q C 0.456 176.401 176.000 -0.091 0.000 1.145 201 Q CA 0.422 56.167 55.803 -0.097 0.000 0.943 201 Q CB -1.694 26.982 28.738 -0.104 0.000 1.338 201 Q HN 0.567 nan 8.270 nan 0.000 0.492 202 N N -1.437 117.206 118.700 -0.095 0.000 2.708 202 N HA -0.229 4.510 4.740 -0.003 0.000 0.251 202 N C 0.331 175.794 175.510 -0.078 0.000 1.123 202 N CA 1.416 54.418 53.050 -0.079 0.000 0.739 202 N CB -0.643 37.818 38.487 -0.043 0.000 1.113 202 N HN 0.399 nan 8.380 nan 0.000 0.561 203 I N 0.474 120.976 120.570 -0.114 0.000 3.030 203 I HA -0.012 4.156 4.170 -0.003 0.000 0.270 203 I C 1.050 177.114 176.117 -0.088 0.000 1.211 203 I CA 0.297 61.535 61.300 -0.103 0.000 1.479 203 I CB -0.667 37.208 38.000 -0.208 0.000 1.105 203 I HN 0.152 nan 8.210 nan 0.000 0.447 204 N N 2.852 121.483 118.700 -0.115 0.000 2.353 204 N HA -0.114 4.625 4.740 -0.003 0.000 0.248 204 N C 0.179 175.647 175.510 -0.070 0.000 1.240 204 N CA 0.201 53.185 53.050 -0.110 0.000 0.862 204 N CB 0.619 39.012 38.487 -0.158 0.000 1.086 204 N HN 0.112 nan 8.380 nan 0.000 0.453 205 D N 2.492 122.860 120.400 -0.053 0.000 2.346 205 D HA 0.044 4.682 4.640 -0.003 0.000 0.260 205 D C -1.246 175.060 176.300 0.010 0.000 1.252 205 D CA -2.043 51.948 54.000 -0.015 0.000 0.895 205 D CB 0.915 41.705 40.800 -0.017 0.000 1.097 205 D HN 0.354 nan 8.370 nan 0.000 0.489 206 P HA -0.164 nan 4.420 nan 0.000 0.219 206 P C 0.994 178.424 177.300 0.216 0.000 1.146 206 P CA 0.907 64.105 63.100 0.164 0.000 0.808 206 P CB 0.236 32.069 31.700 0.223 0.000 0.779 207 A N -0.481 122.415 122.820 0.126 0.000 1.969 207 A HA -0.096 4.222 4.320 -0.003 0.000 0.218 207 A C 2.171 179.828 177.584 0.121 0.000 1.169 207 A CA 1.132 53.235 52.037 0.111 0.000 0.635 207 A CB -1.278 17.765 19.000 0.072 0.000 0.810 207 A HN 0.074 nan 8.150 nan 0.000 0.445 208 L N -0.475 120.812 121.223 0.106 0.000 2.109 208 L HA -0.057 4.281 4.340 -0.003 0.000 0.207 208 L C 2.527 179.498 176.870 0.168 0.000 1.086 208 L CA 1.239 56.171 54.840 0.153 0.000 0.760 208 L CB -0.840 41.235 42.059 0.027 0.000 0.910 208 L HN 0.207 nan 8.230 nan 0.000 0.437 209 V N -0.185 119.785 119.914 0.094 0.000 2.515 209 V HA -0.244 3.874 4.120 -0.003 0.000 0.250 209 V C 2.581 178.823 176.094 0.247 0.000 1.058 209 V CA 1.509 63.847 62.300 0.064 0.000 1.064 209 V CB -0.643 31.067 31.823 -0.188 0.000 0.675 209 V HN 0.407 nan 8.190 nan 0.000 0.461 210 K N 1.012 121.622 120.400 0.349 0.000 2.057 210 K HA -0.110 4.209 4.320 -0.003 0.000 0.207 210 K C 1.862 178.540 176.600 0.130 0.000 1.049 210 K CA 1.835 58.295 56.287 0.289 0.000 0.931 210 K CB -0.943 31.655 32.500 0.163 0.000 0.714 210 K HN 0.252 nan 8.250 nan 0.000 0.440 211 V N 1.234 121.168 119.914 0.033 0.000 2.295 211 V HA -0.215 3.903 4.120 -0.003 0.000 0.246 211 V C 2.390 178.344 176.094 -0.234 0.000 1.049 211 V CA 1.734 63.888 62.300 -0.243 0.000 1.024 211 V CB -0.593 30.966 31.823 -0.441 0.000 0.648 211 V HN 0.364 nan 8.190 nan 0.000 0.447 212 L N 1.064 122.261 121.223 -0.043 0.000 1.978 212 L HA -0.252 4.086 4.340 -0.003 0.000 0.218 212 L C 2.753 179.664 176.870 0.068 0.000 1.075 212 L CA 2.861 57.716 54.840 0.025 0.000 0.767 212 L CB -0.745 41.385 42.059 0.118 0.000 0.890 212 L HN 0.550 nan 8.230 nan 0.000 0.434 213 S N -1.770 114.009 115.700 0.132 0.000 2.368 213 S HA -0.165 4.304 4.470 -0.003 0.000 0.224 213 S C 2.078 176.761 174.600 0.140 0.000 1.029 213 S CA 1.098 59.392 58.200 0.157 0.000 0.988 213 S CB -1.127 62.217 63.200 0.240 0.000 0.838 213 S HN 0.668 nan 8.310 nan 0.000 0.462 214 S N 1.308 117.095 115.700 0.145 0.000 2.428 214 S HA -0.053 4.415 4.470 -0.003 0.000 0.230 214 S C 1.617 176.321 174.600 0.173 0.000 1.014 214 S CA 0.644 58.932 58.200 0.146 0.000 0.957 214 S CB -1.014 62.269 63.200 0.139 0.000 0.784 214 S HN 0.783 nan 8.310 nan 0.000 0.499 215 H N 1.249 120.291 119.070 -0.045 0.000 2.553 215 H HA 0.165 4.719 4.556 -0.003 0.000 0.265 215 H C 2.415 177.714 175.328 -0.048 0.000 0.964 215 H CA 0.534 56.535 56.048 -0.078 0.000 1.156 215 H CB 0.228 29.891 29.762 -0.164 0.000 1.411 215 H HN 0.697 nan 8.280 nan 0.000 0.558 216 S N 1.343 117.107 115.700 0.106 0.000 2.370 216 S HA -0.225 4.243 4.470 -0.003 0.000 0.226 216 S C 2.027 176.651 174.600 0.039 0.000 1.033 216 S CA 1.260 59.504 58.200 0.072 0.000 1.011 216 S CB -0.117 63.133 63.200 0.083 0.000 0.852 216 S HN 0.349 nan 8.310 nan 0.000 0.457 217 K N 1.651 122.075 120.400 0.040 0.000 2.032 217 K HA -0.200 4.118 4.320 -0.003 0.000 0.209 217 K C 1.517 178.122 176.600 0.007 0.000 1.048 217 K CA 2.039 58.335 56.287 0.015 0.000 0.927 217 K CB -0.511 32.011 32.500 0.036 0.000 0.712 217 K HN 0.484 nan 8.250 nan 0.000 0.441 218 D N -0.158 120.242 120.400 0.001 0.000 2.144 218 D HA -0.120 4.518 4.640 -0.003 0.000 0.199 218 D C 1.779 178.103 176.300 0.041 0.000 0.984 218 D CA 1.426 55.420 54.000 -0.010 0.000 0.834 218 D CB -0.012 40.733 40.800 -0.091 0.000 0.955 218 D HN 0.113 nan 8.370 nan 0.000 0.465 219 S N -0.197 115.531 115.700 0.048 0.000 2.383 219 S HA -0.082 4.387 4.470 -0.003 0.000 0.227 219 S C 2.161 176.868 174.600 0.178 0.000 1.026 219 S CA 0.276 58.555 58.200 0.132 0.000 0.981 219 S CB -0.142 63.122 63.200 0.107 0.000 0.818 219 S HN 0.107 nan 8.310 nan 0.000 0.472 220 V N 2.416 122.373 119.914 0.072 0.000 2.427 220 V HA -0.158 3.960 4.120 -0.003 0.000 0.248 220 V C 2.016 178.145 176.094 0.058 0.000 1.051 220 V CA 1.679 63.993 62.300 0.023 0.000 1.048 220 V CB -0.620 31.123 31.823 -0.132 0.000 0.666 220 V HN 0.370 nan 8.190 nan 0.000 0.456 221 D N -1.231 119.209 120.400 0.067 0.000 2.117 221 D HA -0.222 4.416 4.640 -0.003 0.000 0.197 221 D C 1.681 178.069 176.300 0.146 0.000 0.987 221 D CA 1.335 55.383 54.000 0.080 0.000 0.829 221 D CB -0.280 40.557 40.800 0.062 0.000 0.961 221 D HN 0.598 nan 8.370 nan 0.000 0.460 222 W N 1.228 122.518 121.300 -0.017 0.000 2.333 222 W HA -0.184 4.474 4.660 -0.003 0.000 0.316 222 W C 2.180 178.697 176.519 -0.004 0.000 1.215 222 W CA 1.304 58.643 57.345 -0.010 0.000 1.278 222 W CB -0.391 29.066 29.460 -0.005 0.000 1.154 222 W HN -0.141 nan 8.180 nan 0.000 0.486 223 M N -0.220 119.438 119.600 0.096 0.000 2.117 223 M HA -0.173 4.305 4.480 -0.003 0.000 0.262 223 M C 1.856 178.110 176.300 -0.077 0.000 1.065 223 M CA 2.163 57.409 55.300 -0.090 0.000 1.114 223 M CB -1.995 30.623 32.600 0.030 0.000 1.361 223 M HN -0.042 nan 8.290 nan 0.000 0.408 224 T N 1.072 115.625 114.554 -0.000 0.000 2.746 224 T HA -0.053 4.295 4.350 -0.003 0.000 0.267 224 T C 1.862 176.547 174.700 -0.025 0.000 1.039 224 T CA 1.601 63.705 62.100 0.007 0.000 1.142 224 T CB -0.314 68.572 68.868 0.030 0.000 0.866 224 T HN 0.496 nan 8.240 nan 0.000 0.444 225 A N 1.016 123.818 122.820 -0.031 0.000 2.019 225 A HA 0.067 4.386 4.320 -0.003 0.000 0.219 225 A C 2.160 179.678 177.584 -0.109 0.000 1.164 225 A CA 1.152 53.161 52.037 -0.047 0.000 0.644 225 A CB -0.590 18.404 19.000 -0.012 0.000 0.805 225 A HN 0.460 nan 8.150 nan 0.000 0.449 226 M N -1.610 117.871 119.600 -0.200 0.000 2.561 226 M HA 0.146 4.625 4.480 -0.003 0.000 0.238 226 M C 1.240 177.438 176.300 -0.169 0.000 1.131 226 M CA 0.887 56.044 55.300 -0.238 0.000 1.046 226 M CB 0.413 32.764 32.600 -0.414 0.000 1.532 226 M HN 0.627 nan 8.290 nan 0.000 0.497 227 G N -0.073 108.660 108.800 -0.113 0.000 2.227 227 G HA2 -0.064 3.894 3.960 -0.003 0.000 0.168 227 G HA3 -0.064 3.894 3.960 -0.003 0.000 0.168 227 G C 0.049 174.934 174.900 -0.024 0.000 1.006 227 G CA -0.184 44.874 45.100 -0.069 0.000 0.684 227 G HN 0.572 nan 8.290 nan 0.000 0.489 228 A N 0.126 122.938 122.820 -0.014 0.000 2.351 228 A HA 0.600 4.918 4.320 -0.003 0.000 0.257 228 A C -0.083 177.641 177.584 0.232 0.000 1.087 228 A CA 0.441 52.563 52.037 0.141 0.000 0.798 228 A CB 0.728 19.787 19.000 0.099 0.000 1.033 228 A HN 0.389 nan 8.150 nan 0.000 0.488 229 D N 1.509 122.139 120.400 0.383 0.000 2.473 229 D HA 0.420 5.059 4.640 -0.003 0.000 0.226 229 D C -0.574 175.754 176.300 0.046 0.000 1.089 229 D CA -0.038 54.014 54.000 0.088 0.000 0.883 229 D CB 0.152 40.916 40.800 -0.060 0.000 1.029 229 D HN 0.314 nan 8.370 nan 0.000 0.517 230 L N 3.547 124.826 121.223 0.093 0.000 3.154 230 L HA 0.180 4.519 4.340 -0.003 0.000 0.266 230 L C 1.681 178.653 176.870 0.169 0.000 1.300 230 L CA -0.119 54.803 54.840 0.137 0.000 1.028 230 L CB 0.523 42.674 42.059 0.155 0.000 1.412 230 L HN 0.390 nan 8.230 nan 0.000 0.564 231 T N -5.510 109.092 114.554 0.081 0.000 3.065 231 T HA -0.002 4.346 4.350 -0.003 0.000 0.252 231 T C 0.524 175.234 174.700 0.016 0.000 1.099 231 T CA -0.124 62.013 62.100 0.063 0.000 1.063 231 T CB 0.021 68.909 68.868 0.033 0.000 0.948 231 T HN 0.165 nan 8.240 nan 0.000 0.506 232 D N 1.352 121.750 120.400 -0.004 0.000 2.277 232 D HA 0.389 5.027 4.640 -0.003 0.000 0.249 232 D C -0.886 175.367 176.300 -0.078 0.000 1.134 232 D CA -0.404 53.576 54.000 -0.033 0.000 0.863 232 D CB 1.277 42.060 40.800 -0.029 0.000 1.143 232 D HN 0.064 nan 8.370 nan 0.000 0.458 233 V N 4.062 123.904 119.914 -0.120 0.000 2.349 233 V HA 0.719 4.837 4.120 -0.003 0.000 0.284 233 V C 0.942 176.973 176.094 -0.106 0.000 1.014 233 V CA -0.673 61.497 62.300 -0.216 0.000 0.826 233 V CB 1.140 32.760 31.823 -0.339 0.000 1.009 233 V HN 0.637 nan 8.190 nan 0.000 0.431 234 G N 3.297 112.057 108.800 -0.067 0.000 2.705 234 G HA2 0.708 4.667 3.960 -0.003 0.000 0.299 234 G HA3 0.708 4.667 3.960 -0.003 0.000 0.299 234 G C -0.873 174.019 174.900 -0.012 0.000 1.315 234 G CA -0.853 44.230 45.100 -0.029 0.000 1.045 234 G HN 0.557 nan 8.290 nan 0.000 0.517 235 M N 0.497 120.097 119.600 -0.001 0.000 2.363 235 M HA 0.715 5.194 4.480 -0.003 0.000 0.343 235 M C -0.694 175.615 176.300 0.016 0.000 1.165 235 M CA -0.547 54.759 55.300 0.010 0.000 1.046 235 M CB 1.389 33.995 32.600 0.009 0.000 1.648 235 M HN 0.319 nan 8.290 nan 0.000 0.452 236 M N 2.429 122.046 119.600 0.027 0.000 2.619 236 M HA 0.537 5.015 4.480 -0.003 0.000 0.297 236 M C 0.111 176.431 176.300 0.033 0.000 1.229 236 M CA -0.710 54.612 55.300 0.036 0.000 0.860 236 M CB 1.490 34.128 32.600 0.063 0.000 1.741 236 M HN 0.869 nan 8.290 nan 0.000 0.462 237 G N -0.298 108.522 108.800 0.033 0.000 2.441 237 G HA2 0.417 4.375 3.960 -0.003 0.000 0.243 237 G HA3 0.417 4.375 3.960 -0.003 0.000 0.243 237 G C 0.841 175.764 174.900 0.039 0.000 1.281 237 G CA 0.530 45.646 45.100 0.026 0.000 0.854 237 G HN 1.174 nan 8.290 nan 0.000 0.560 238 G N -0.218 108.596 108.800 0.024 0.000 2.176 238 G HA2 0.154 4.112 3.960 -0.003 0.000 0.253 238 G HA3 0.154 4.112 3.960 -0.003 0.000 0.253 238 G C 0.565 175.474 174.900 0.015 0.000 0.979 238 G CA 0.594 45.704 45.100 0.017 0.000 0.641 238 G HN 1.921 nan 8.290 nan 0.000 0.530 239 A N 0.059 122.892 122.820 0.021 0.000 2.301 239 A HA 0.833 5.151 4.320 -0.003 0.000 0.312 239 A C 1.342 178.936 177.584 0.015 0.000 1.182 239 A CA 0.961 53.011 52.037 0.022 0.000 0.826 239 A CB 1.102 20.121 19.000 0.032 0.000 1.134 239 A HN 0.710 nan 8.150 nan 0.000 0.501 240 S N -0.147 115.560 115.700 0.011 0.000 2.406 240 S HA 0.079 4.548 4.470 -0.003 0.000 0.228 240 S C 0.878 175.477 174.600 -0.002 0.000 1.020 240 S CA 1.355 59.556 58.200 0.002 0.000 0.965 240 S CB -0.506 62.691 63.200 -0.006 0.000 0.798 240 S HN 1.191 nan 8.310 nan 0.000 0.488 241 V N -1.249 118.666 119.914 0.002 0.000 3.182 241 V HA 0.579 4.697 4.120 -0.003 0.000 0.308 241 V C -1.311 174.792 176.094 0.015 0.000 1.240 241 V CA -1.686 60.616 62.300 0.002 0.000 1.063 241 V CB 1.007 32.823 31.823 -0.011 0.000 1.076 241 V HN -0.145 nan 8.190 nan 0.000 0.446 242 N N 2.079 120.787 118.700 0.013 0.000 2.452 242 N HA 0.377 5.116 4.740 -0.003 0.000 0.266 242 N C 0.663 176.179 175.510 0.010 0.000 1.209 242 N CA 0.337 53.390 53.050 0.006 0.000 0.929 242 N CB 0.267 38.748 38.487 -0.010 0.000 1.063 242 N HN 0.856 nan 8.380 nan 0.000 0.472 243 R N 0.643 121.157 120.500 0.023 0.000 2.519 243 R HA 0.382 4.720 4.340 -0.003 0.000 0.375 243 R C -0.634 175.734 176.300 0.112 0.000 0.926 243 R CA -0.459 55.684 56.100 0.072 0.000 1.166 243 R CB 0.111 30.502 30.300 0.152 0.000 1.626 243 R HN 0.303 nan 8.270 nan 0.000 0.529 244 A N 2.410 125.256 122.820 0.043 0.000 2.415 244 A HA 0.310 4.629 4.320 -0.003 0.000 0.309 244 A C -0.706 176.910 177.584 0.054 0.000 1.356 244 A CA -0.462 51.636 52.037 0.101 0.000 0.998 244 A CB -0.232 18.810 19.000 0.070 0.000 1.145 244 A HN 0.381 nan 8.150 nan 0.000 0.545 245 H N 2.792 121.903 119.070 0.069 0.000 2.525 245 H HA 0.576 5.130 4.556 -0.003 0.000 0.339 245 H C 0.415 175.776 175.328 0.055 0.000 1.109 245 H CA 0.002 56.086 56.048 0.061 0.000 1.352 245 H CB 1.083 30.888 29.762 0.071 0.000 1.461 245 H HN 0.864 nan 8.280 nan 0.000 0.533 246 R N 1.206 121.785 120.500 0.130 0.000 2.752 246 R HA 0.338 4.676 4.340 -0.003 0.000 0.277 246 R C -3.671 172.629 176.300 -0.001 0.000 1.024 246 R CA -2.088 54.053 56.100 0.068 0.000 0.866 246 R CB 0.362 30.689 30.300 0.045 0.000 1.278 246 R HN 0.259 nan 8.270 nan 0.000 0.473 247 P HA 0.042 nan 4.420 nan 0.000 0.268 247 P C -0.480 176.765 177.300 -0.092 0.000 1.208 247 P CA 0.250 63.250 63.100 -0.167 0.000 0.777 247 P CB 0.360 31.866 31.700 -0.322 0.000 0.875 248 T N 2.566 117.072 114.554 -0.079 0.000 2.777 248 T HA 0.136 4.484 4.350 -0.003 0.000 0.273 248 T C 1.470 176.140 174.700 -0.049 0.000 1.016 248 T CA 1.952 64.022 62.100 -0.050 0.000 1.156 248 T CB -0.858 67.984 68.868 -0.043 0.000 1.019 248 T HN 0.883 nan 8.240 nan 0.000 0.503 249 G N 2.477 111.255 108.800 -0.037 0.000 2.162 249 G HA2 -0.012 3.947 3.960 -0.003 0.000 0.260 249 G HA3 -0.012 3.947 3.960 -0.003 0.000 0.260 249 G C 0.890 175.766 174.900 -0.040 0.000 0.976 249 G CA 0.338 45.418 45.100 -0.035 0.000 0.655 249 G HN 2.107 nan 8.290 nan 0.000 0.533 250 G N -1.570 107.205 108.800 -0.041 0.000 2.165 250 G HA2 0.286 4.245 3.960 -0.003 0.000 0.226 250 G HA3 0.286 4.245 3.960 -0.003 0.000 0.226 250 G C 0.673 175.547 174.900 -0.044 0.000 1.035 250 G CA 0.940 46.017 45.100 -0.039 0.000 0.744 250 G HN 2.221 nan 8.290 nan 0.000 0.501 251 A N -0.288 122.500 122.820 -0.053 0.000 2.259 251 A HA 0.837 5.155 4.320 -0.003 0.000 0.278 251 A C 1.262 178.827 177.584 -0.033 0.000 1.107 251 A CA 0.479 52.483 52.037 -0.054 0.000 0.828 251 A CB 0.350 19.311 19.000 -0.065 0.000 1.111 251 A HN 1.844 nan 8.150 nan 0.000 0.498 252 G N -0.987 107.803 108.800 -0.018 0.000 2.365 252 G HA2 0.362 4.320 3.960 -0.003 0.000 0.249 252 G HA3 0.362 4.320 3.960 -0.003 0.000 0.249 252 G C 0.753 175.688 174.900 0.058 0.000 1.288 252 G CA 0.249 45.361 45.100 0.020 0.000 0.887 252 G HN 1.027 nan 8.290 nan 0.000 0.524 253 V N 3.409 123.372 119.914 0.081 0.000 2.427 253 V HA -0.035 4.083 4.120 -0.003 0.000 0.248 253 V C 2.553 178.739 176.094 0.153 0.000 1.051 253 V CA 2.882 65.256 62.300 0.123 0.000 1.048 253 V CB -0.658 31.239 31.823 0.124 0.000 0.666 253 V HN 0.791 nan 8.190 nan 0.000 0.456 254 G N -0.611 108.264 108.800 0.124 0.000 2.434 254 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.214 254 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.214 254 G C 1.795 176.758 174.900 0.105 0.000 1.202 254 G CA 0.962 46.130 45.100 0.113 0.000 0.788 254 G HN 0.692 nan 8.290 nan 0.000 0.539 255 A N -0.106 122.785 122.820 0.118 0.000 1.940 255 A HA -0.152 4.167 4.320 -0.003 0.000 0.219 255 A C 2.146 179.791 177.584 0.101 0.000 1.176 255 A CA 1.985 54.090 52.037 0.115 0.000 0.631 255 A CB -0.863 18.231 19.000 0.157 0.000 0.814 255 A HN 0.589 nan 8.150 nan 0.000 0.446 256 H N -0.618 118.472 119.070 0.034 0.000 2.357 256 H HA -0.061 4.493 4.556 -0.003 0.000 0.301 256 H C 2.044 177.372 175.328 0.000 0.000 1.082 256 H CA 1.931 57.990 56.048 0.017 0.000 1.342 256 H CB 0.031 29.806 29.762 0.022 0.000 1.389 256 H HN 0.233 nan 8.280 nan 0.000 0.511 257 V N 0.612 120.505 119.914 -0.034 0.000 2.358 257 V HA -0.192 3.927 4.120 -0.003 0.000 0.246 257 V C 2.838 178.859 176.094 -0.121 0.000 1.047 257 V CA 1.256 63.504 62.300 -0.087 0.000 1.035 257 V CB -0.269 31.583 31.823 0.047 0.000 0.658 257 V HN 0.252 nan 8.190 nan 0.000 0.452 258 V N -0.412 119.461 119.914 -0.069 0.000 2.427 258 V HA -0.265 3.854 4.120 -0.003 0.000 0.248 258 V C 2.394 178.368 176.094 -0.200 0.000 1.051 258 V CA 2.052 64.284 62.300 -0.113 0.000 1.048 258 V CB -0.573 31.226 31.823 -0.039 0.000 0.666 258 V HN 0.564 nan 8.190 nan 0.000 0.456 259 Q N 0.231 119.942 119.800 -0.149 0.000 2.084 259 Q HA -0.146 4.192 4.340 -0.003 0.000 0.202 259 Q C 2.041 177.946 176.000 -0.159 0.000 0.978 259 Q CA 2.063 57.792 55.803 -0.123 0.000 0.844 259 Q CB -0.460 28.228 28.738 -0.085 0.000 0.898 259 Q HN 0.456 nan 8.270 nan 0.000 0.426 260 V N 0.335 120.091 119.914 -0.264 0.000 2.427 260 V HA -0.224 3.894 4.120 -0.003 0.000 0.248 260 V C 2.248 178.181 176.094 -0.267 0.000 1.051 260 V CA 1.533 63.669 62.300 -0.272 0.000 1.048 260 V CB -0.536 31.078 31.823 -0.348 0.000 0.666 260 V HN 0.356 nan 8.190 nan 0.000 0.456 261 L N -1.237 119.804 121.223 -0.303 0.000 2.056 261 L HA -0.200 4.138 4.340 -0.003 0.000 0.207 261 L C 2.498 179.063 176.870 -0.508 0.000 1.078 261 L CA 2.017 56.639 54.840 -0.363 0.000 0.749 261 L CB -0.735 41.132 42.059 -0.320 0.000 0.901 261 L HN 0.401 nan 8.230 nan 0.000 0.433 262 Y N 1.274 121.093 120.300 -0.801 0.000 2.128 262 Y HA -0.318 4.230 4.550 -0.003 0.000 0.284 262 Y C 2.283 178.029 175.900 -0.256 0.000 1.154 262 Y CA 1.912 59.624 58.100 -0.646 0.000 1.149 262 Y CB -0.267 37.888 38.460 -0.509 0.000 0.976 262 Y HN 0.220 nan 8.280 nan 0.000 0.505 263 D N -0.204 120.046 120.400 -0.249 0.000 2.178 263 D HA -0.189 4.449 4.640 -0.003 0.000 0.201 263 D C 1.756 177.914 176.300 -0.237 0.000 0.980 263 D CA 1.226 55.084 54.000 -0.238 0.000 0.842 263 D CB -0.370 40.362 40.800 -0.114 0.000 0.948 263 D HN 0.509 nan 8.370 nan 0.000 0.472 264 N N 0.363 118.929 118.700 -0.223 0.000 2.216 264 N HA -0.054 4.684 4.740 -0.003 0.000 0.183 264 N C 1.768 177.199 175.510 -0.131 0.000 1.017 264 N CA 0.877 53.821 53.050 -0.176 0.000 0.861 264 N CB 0.126 38.489 38.487 -0.206 0.000 0.986 264 N HN 0.077 nan 8.380 nan 0.000 0.428 265 A N 1.035 123.783 122.820 -0.121 0.000 1.877 265 A HA -0.072 4.246 4.320 -0.003 0.000 0.216 265 A C 2.516 180.038 177.584 -0.104 0.000 1.186 265 A CA 1.139 53.161 52.037 -0.025 0.000 0.620 265 A CB -0.789 18.319 19.000 0.180 0.000 0.822 265 A HN 0.080 nan 8.150 nan 0.000 0.443 266 V N 0.454 120.211 119.914 -0.261 0.000 2.343 266 V HA -0.258 3.860 4.120 -0.003 0.000 0.247 266 V C 2.565 178.577 176.094 -0.137 0.000 1.051 266 V CA 2.282 64.435 62.300 -0.245 0.000 1.036 266 V CB -0.600 30.984 31.823 -0.398 0.000 0.654 266 V HN 0.596 nan 8.190 nan 0.000 0.451 267 K N 0.204 120.526 120.400 -0.130 0.000 2.152 267 K HA -0.154 4.164 4.320 -0.003 0.000 0.206 267 K C 2.021 178.588 176.600 -0.055 0.000 1.048 267 K CA 1.390 57.627 56.287 -0.083 0.000 0.933 267 K CB -0.055 32.394 32.500 -0.085 0.000 0.721 267 K HN 0.385 nan 8.250 nan 0.000 0.447 268 R N 0.189 120.660 120.500 -0.049 0.000 2.334 268 R HA 0.108 4.446 4.340 -0.003 0.000 0.220 268 R C -0.205 176.088 176.300 -0.011 0.000 0.917 268 R CA 0.156 56.244 56.100 -0.020 0.000 1.073 268 R CB -0.113 30.185 30.300 -0.004 0.000 1.056 268 R HN 0.339 nan 8.270 nan 0.000 0.506 269 N N 0.651 119.338 118.700 -0.022 0.000 2.735 269 N HA -0.189 4.549 4.740 -0.003 0.000 0.248 269 N C -0.801 174.713 175.510 0.008 0.000 1.083 269 N CA 0.098 53.142 53.050 -0.009 0.000 0.703 269 N CB -0.948 37.538 38.487 -0.003 0.000 1.005 269 N HN 0.263 nan 8.380 nan 0.000 0.550 270 I N 0.501 121.079 120.570 0.013 0.000 2.556 270 I HA -0.023 4.146 4.170 -0.003 0.000 0.284 270 I C 0.843 176.983 176.117 0.039 0.000 1.114 270 I CA 0.041 61.361 61.300 0.034 0.000 1.418 270 I CB 0.368 38.402 38.000 0.056 0.000 1.394 270 I HN 0.123 nan 8.210 nan 0.000 0.552 271 D N 7.353 127.777 120.400 0.041 0.000 2.342 271 D HA 0.163 4.801 4.640 -0.003 0.000 0.260 271 D C -0.944 175.387 176.300 0.051 0.000 1.278 271 D CA -0.184 53.845 54.000 0.048 0.000 0.910 271 D CB 0.572 41.402 40.800 0.050 0.000 1.079 271 D HN 0.179 nan 8.370 nan 0.000 0.496 272 L N 4.748 126.008 121.223 0.062 0.000 2.325 272 L HA 0.485 4.823 4.340 -0.003 0.000 0.281 272 L C -0.902 176.012 176.870 0.075 0.000 1.004 272 L CA -0.499 54.376 54.840 0.059 0.000 0.823 272 L CB 1.209 43.329 42.059 0.102 0.000 1.236 272 L HN 0.208 nan 8.230 nan 0.000 0.415 273 R N 6.179 126.716 120.500 0.063 0.000 2.360 273 R HA 0.591 4.929 4.340 -0.003 0.000 0.318 273 R C -0.729 175.615 176.300 0.074 0.000 0.950 273 R CA -0.913 55.236 56.100 0.083 0.000 0.837 273 R CB 1.520 31.881 30.300 0.103 0.000 1.165 273 R HN 0.513 nan 8.270 nan 0.000 0.458 274 M N 1.716 121.370 119.600 0.090 0.000 2.227 274 M HA 0.150 4.628 4.480 -0.003 0.000 0.316 274 M C 0.614 176.978 176.300 0.106 0.000 1.144 274 M CA -0.292 55.060 55.300 0.087 0.000 1.121 274 M CB 0.106 32.762 32.600 0.094 0.000 1.440 274 M HN 0.600 nan 8.290 nan 0.000 0.473 275 N N -0.012 118.744 118.700 0.094 0.000 2.727 275 N HA -0.140 4.598 4.740 -0.003 0.000 0.249 275 N C -0.984 174.549 175.510 0.039 0.000 1.048 275 N CA 0.732 53.830 53.050 0.080 0.000 0.714 275 N CB -1.540 37.043 38.487 0.161 0.000 0.959 275 N HN 0.687 nan 8.380 nan 0.000 0.544 276 T N 0.550 115.119 114.554 0.025 0.000 2.930 276 T HA 0.294 4.642 4.350 -0.003 0.000 0.313 276 T C 0.220 174.899 174.700 -0.035 0.000 1.019 276 T CA -0.613 61.485 62.100 -0.004 0.000 1.004 276 T CB 2.043 70.936 68.868 0.040 0.000 0.987 276 T HN 0.185 nan 8.240 nan 0.000 0.456 277 R N 1.925 122.383 120.500 -0.070 0.000 2.346 277 R HA 0.634 4.972 4.340 -0.003 0.000 0.311 277 R C 0.496 176.760 176.300 -0.060 0.000 0.983 277 R CA -0.476 55.591 56.100 -0.055 0.000 0.880 277 R CB 0.829 31.094 30.300 -0.060 0.000 1.100 277 R HN 0.746 nan 8.270 nan 0.000 0.453 278 G N 3.841 112.621 108.800 -0.033 0.000 2.403 278 G HA2 0.230 4.189 3.960 -0.003 0.000 0.259 278 G HA3 0.230 4.189 3.960 -0.003 0.000 0.259 278 G C 0.473 175.369 174.900 -0.007 0.000 1.244 278 G CA -0.485 44.602 45.100 -0.023 0.000 0.849 278 G HN 0.547 nan 8.290 nan 0.000 0.532 279 I N 0.361 120.937 120.570 0.010 0.000 3.812 279 I HA 0.255 4.424 4.170 -0.003 0.000 0.292 279 I C 0.771 176.900 176.117 0.020 0.000 1.206 279 I CA 0.731 62.051 61.300 0.033 0.000 1.370 279 I CB -0.005 38.055 38.000 0.100 0.000 1.328 279 I HN 0.522 nan 8.210 nan 0.000 0.453 280 E N 1.194 121.403 120.200 0.016 0.000 2.307 280 E HA 0.349 4.697 4.350 -0.003 0.000 0.280 280 E C -1.428 175.174 176.600 0.003 0.000 0.900 280 E CA -0.224 56.175 56.400 -0.002 0.000 0.790 280 E CB 2.828 32.516 29.700 -0.021 0.000 1.261 280 E HN -0.194 nan 8.360 nan 0.000 0.405 281 V N 5.469 125.383 119.914 -0.000 0.000 2.555 281 V HA 0.168 4.286 4.120 -0.003 0.000 0.286 281 V C 0.347 176.437 176.094 -0.007 0.000 1.044 281 V CA -0.005 62.301 62.300 0.010 0.000 1.026 281 V CB 0.545 32.370 31.823 0.003 0.000 0.981 281 V HN 0.574 nan 8.190 nan 0.000 0.480 282 L N 6.040 127.266 121.223 0.004 0.000 2.307 282 L HA 0.592 4.930 4.340 -0.003 0.000 0.282 282 L C 0.093 176.959 176.870 -0.007 0.000 1.051 282 L CA -0.463 54.358 54.840 -0.032 0.000 0.804 282 L CB 0.993 43.009 42.059 -0.071 0.000 1.197 282 L HN 0.553 nan 8.230 nan 0.000 0.431 283 K N 1.216 121.599 120.400 -0.029 0.000 2.375 283 K HA 0.362 4.680 4.320 -0.003 0.000 0.249 283 K C -1.107 175.484 176.600 -0.015 0.000 0.942 283 K CA -0.945 55.336 56.287 -0.009 0.000 0.806 283 K CB 2.304 34.795 32.500 -0.015 0.000 1.227 283 K HN 0.608 nan 8.250 nan 0.000 0.430 284 D N -0.071 120.333 120.400 0.008 0.000 2.425 284 D HA -0.067 4.571 4.640 -0.003 0.000 0.274 284 D C 0.650 176.949 176.300 -0.001 0.000 1.242 284 D CA -0.211 53.792 54.000 0.006 0.000 1.060 284 D CB 0.280 41.097 40.800 0.029 0.000 1.112 284 D HN 0.614 nan 8.370 nan 0.000 0.561 285 D N -1.198 119.203 120.400 0.001 0.000 2.371 285 D HA -0.126 4.512 4.640 -0.003 0.000 0.221 285 D C 0.666 176.968 176.300 0.002 0.000 0.986 285 D CA 0.489 54.488 54.000 -0.002 0.000 0.899 285 D CB -0.057 40.742 40.800 -0.002 0.000 0.902 285 D HN 0.361 nan 8.370 nan 0.000 0.530 286 K N -0.229 120.177 120.400 0.010 0.000 2.358 286 K HA 0.258 4.577 4.320 -0.003 0.000 0.197 286 K C 1.041 177.648 176.600 0.012 0.000 1.025 286 K CA 0.349 56.644 56.287 0.013 0.000 1.104 286 K CB 0.963 33.476 32.500 0.022 0.000 0.855 286 K HN 0.181 nan 8.250 nan 0.000 0.531 287 G N 2.419 111.223 108.800 0.007 0.000 2.136 287 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.242 287 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.242 287 G C 0.216 175.122 174.900 0.009 0.000 0.989 287 G CA 0.620 45.721 45.100 0.001 0.000 0.682 287 G HN 0.415 nan 8.290 nan 0.000 0.522 288 T N -2.310 112.263 114.554 0.033 0.000 2.929 288 T HA 0.706 5.054 4.350 -0.003 0.000 0.284 288 T C 0.753 175.491 174.700 0.063 0.000 1.014 288 T CA 0.017 62.152 62.100 0.059 0.000 1.051 288 T CB 2.149 71.088 68.868 0.119 0.000 1.028 288 T HN 1.733 nan 8.240 nan 0.000 0.485 289 V N 3.042 122.996 119.914 0.067 0.000 2.740 289 V HA 0.355 4.474 4.120 -0.003 0.000 0.303 289 V C 0.828 176.995 176.094 0.121 0.000 1.054 289 V CA 0.436 62.782 62.300 0.076 0.000 1.106 289 V CB 0.287 32.147 31.823 0.061 0.000 0.957 289 V HN 1.164 nan 8.190 nan 0.000 0.486 290 K N 4.107 124.575 120.400 0.113 0.000 2.438 290 K HA 0.694 5.012 4.320 -0.003 0.000 0.206 290 K C 0.444 177.179 176.600 0.225 0.000 1.081 290 K CA 0.232 56.611 56.287 0.154 0.000 1.053 290 K CB 0.858 33.435 32.500 0.128 0.000 0.908 290 K HN 1.317 nan 8.250 nan 0.000 0.556 291 G N 1.081 110.000 108.800 0.199 0.000 2.351 291 G HA2 0.266 4.224 3.960 -0.003 0.000 0.279 291 G HA3 0.266 4.224 3.960 -0.003 0.000 0.279 291 G C -2.203 172.820 174.900 0.205 0.000 1.297 291 G CA -0.649 44.614 45.100 0.272 0.000 0.886 291 G HN 0.134 nan 8.290 nan 0.000 0.493 292 I N -0.269 120.452 120.570 0.252 0.000 2.680 292 I HA 0.579 4.747 4.170 -0.003 0.000 0.291 292 I C -1.484 174.742 176.117 0.181 0.000 1.244 292 I CA -0.982 60.411 61.300 0.155 0.000 1.042 292 I CB 1.800 39.858 38.000 0.096 0.000 1.277 292 I HN 0.762 nan 8.210 nan 0.000 0.423 293 L N 9.109 130.401 121.223 0.115 0.000 2.326 293 L HA 0.690 5.028 4.340 -0.003 0.000 0.278 293 L C -0.805 176.082 176.870 0.027 0.000 1.092 293 L CA 0.147 55.053 54.840 0.111 0.000 0.810 293 L CB 1.432 43.526 42.059 0.058 0.000 1.153 293 L HN 0.414 nan 8.230 nan 0.000 0.439 294 V N 2.031 121.891 119.914 -0.091 0.000 3.102 294 V HA 0.666 4.784 4.120 -0.003 0.000 0.312 294 V C -0.895 175.055 176.094 -0.239 0.000 1.135 294 V CA -1.030 61.146 62.300 -0.206 0.000 1.022 294 V CB 1.823 33.414 31.823 -0.386 0.000 1.056 294 V HN 0.861 nan 8.190 nan 0.000 0.436 295 K N 1.672 121.922 120.400 -0.251 0.000 2.483 295 K HA 0.677 4.995 4.320 -0.003 0.000 0.256 295 K C -0.040 176.402 176.600 -0.263 0.000 0.961 295 K CA -0.209 55.838 56.287 -0.400 0.000 0.873 295 K CB 1.299 33.435 32.500 -0.607 0.000 1.107 295 K HN 1.259 nan 8.250 nan 0.000 0.432 296 G N 3.423 112.123 108.800 -0.167 0.000 2.372 296 G HA2 0.128 4.086 3.960 -0.003 0.000 0.283 296 G HA3 0.128 4.086 3.960 -0.003 0.000 0.283 296 G C 0.679 175.510 174.900 -0.116 0.000 1.177 296 G CA -0.632 44.450 45.100 -0.031 0.000 0.842 296 G HN 0.884 nan 8.290 nan 0.000 0.503 297 M N 2.438 121.932 119.600 -0.178 0.000 2.149 297 M HA -0.114 4.365 4.480 -0.003 0.000 0.261 297 M C 1.239 177.240 176.300 -0.497 0.000 1.064 297 M CA 1.796 56.856 55.300 -0.401 0.000 1.102 297 M CB -0.055 32.175 32.600 -0.617 0.000 1.369 297 M HN 0.708 nan 8.290 nan 0.000 0.408 298 Y N -1.030 119.283 120.300 0.022 0.000 2.524 298 Y HA 0.164 4.713 4.550 -0.002 0.000 0.270 298 Y C 1.725 177.646 175.900 0.036 0.000 1.094 298 Y CA 0.087 58.209 58.100 0.036 0.000 1.276 298 Y CB 0.426 38.918 38.460 0.053 0.000 1.130 298 Y HN 0.048 nan 8.280 nan 0.000 0.536 299 K N -0.051 120.440 120.400 0.151 0.000 2.374 299 K HA 0.405 4.723 4.320 -0.003 0.000 0.202 299 K C 0.830 177.492 176.600 0.103 0.000 1.040 299 K CA 0.778 57.137 56.287 0.119 0.000 1.085 299 K CB 1.016 33.571 32.500 0.093 0.000 0.873 299 K HN 0.344 nan 8.250 nan 0.000 0.539 300 G N 1.178 110.010 108.800 0.053 0.000 2.627 300 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.214 300 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.214 300 G C -1.076 173.849 174.900 0.041 0.000 1.331 300 G CA -0.874 44.235 45.100 0.015 0.000 0.891 300 G HN 0.094 nan 8.290 nan 0.000 0.539 301 Y N 0.738 121.092 120.300 0.091 0.000 2.359 301 Y HA 0.547 5.096 4.550 -0.003 0.000 0.330 301 Y C 0.938 176.951 175.900 0.188 0.000 1.143 301 Y CA 1.179 59.318 58.100 0.064 0.000 1.318 301 Y CB 0.848 39.335 38.460 0.045 0.000 1.234 301 Y HN 0.797 nan 8.280 nan 0.000 0.522 302 Y N 0.885 121.327 120.300 0.236 0.000 2.638 302 Y HA 0.590 5.139 4.550 -0.002 0.000 0.335 302 Y C -1.711 174.365 175.900 0.294 0.000 1.155 302 Y CA -2.415 55.813 58.100 0.213 0.000 1.046 302 Y CB 0.965 39.450 38.460 0.041 0.000 1.303 302 Y HN 0.580 nan 8.280 nan 0.000 0.460 303 W N 1.298 122.749 121.300 0.251 0.000 2.781 303 W HA 0.834 5.493 4.660 -0.002 0.000 0.345 303 W C -2.307 174.360 176.519 0.245 0.000 1.085 303 W CA -1.688 55.739 57.345 0.136 0.000 1.198 303 W CB 0.957 30.468 29.460 0.085 0.000 1.423 303 W HN 0.531 nan 8.180 nan 0.000 0.532 304 V N 3.134 123.191 119.914 0.238 0.000 2.417 304 V HA 0.272 4.390 4.120 -0.003 0.000 0.291 304 V C 0.111 176.276 176.094 0.119 0.000 1.024 304 V CA -0.984 61.362 62.300 0.078 0.000 0.861 304 V CB 1.370 33.281 31.823 0.147 0.000 0.985 304 V HN 0.539 nan 8.190 nan 0.000 0.436 305 K N 3.793 124.134 120.400 -0.099 0.000 2.172 305 K HA 0.801 5.119 4.320 -0.003 0.000 0.276 305 K C -0.488 176.178 176.600 0.110 0.000 1.013 305 K CA -0.071 56.272 56.287 0.093 0.000 0.913 305 K CB 1.289 33.747 32.500 -0.069 0.000 1.055 305 K HN 0.920 nan 8.250 nan 0.000 0.461 306 A N 3.167 126.087 122.820 0.166 0.000 2.601 306 A HA 0.246 4.564 4.320 -0.003 0.000 0.291 306 A C -0.680 177.002 177.584 0.163 0.000 1.075 306 A CA -0.762 51.358 52.037 0.138 0.000 0.671 306 A CB 1.177 20.256 19.000 0.131 0.000 1.277 306 A HN 0.818 nan 8.150 nan 0.000 0.417 307 D N 0.185 120.686 120.400 0.168 0.000 2.249 307 D HA 0.328 4.966 4.640 -0.003 0.000 0.205 307 D C 0.767 177.256 176.300 0.316 0.000 0.962 307 D CA 1.911 56.051 54.000 0.234 0.000 0.860 307 D CB 0.423 41.354 40.800 0.218 0.000 0.955 307 D HN 0.870 nan 8.370 nan 0.000 0.505 308 A N 0.115 123.085 122.820 0.249 0.000 2.515 308 A HA 0.579 4.898 4.320 -0.003 0.000 0.298 308 A C -1.113 176.576 177.584 0.176 0.000 1.059 308 A CA -0.549 51.629 52.037 0.236 0.000 0.698 308 A CB 2.024 21.204 19.000 0.300 0.000 1.289 308 A HN -0.103 nan 8.150 nan 0.000 0.404 309 V N 2.276 122.288 119.914 0.164 0.000 2.540 309 V HA 0.497 4.615 4.120 -0.003 0.000 0.302 309 V C -0.660 175.533 176.094 0.164 0.000 1.035 309 V CA -0.222 62.156 62.300 0.128 0.000 0.873 309 V CB 1.606 33.481 31.823 0.088 0.000 0.992 309 V HN 0.709 nan 8.190 nan 0.000 0.428 310 I N 5.553 126.202 120.570 0.132 0.000 2.382 310 I HA 0.339 4.507 4.170 -0.003 0.000 0.285 310 I C -0.879 175.289 176.117 0.084 0.000 1.007 310 I CA -0.629 60.755 61.300 0.139 0.000 1.142 310 I CB 1.529 39.584 38.000 0.093 0.000 1.289 310 I HN 0.242 nan 8.210 nan 0.000 0.453 311 L N 5.901 127.170 121.223 0.078 0.000 2.281 311 L HA 0.438 4.777 4.340 -0.003 0.000 0.285 311 L C 0.735 177.635 176.870 0.049 0.000 1.074 311 L CA 0.076 54.944 54.840 0.048 0.000 0.817 311 L CB 0.745 42.822 42.059 0.031 0.000 1.168 311 L HN 0.737 nan 8.230 nan 0.000 0.434 312 A N 1.730 124.573 122.820 0.039 0.000 3.176 312 A HA 0.325 4.643 4.320 -0.003 0.000 0.265 312 A C 0.956 178.558 177.584 0.030 0.000 0.936 312 A CA -0.085 51.978 52.037 0.044 0.000 1.033 312 A CB -0.161 18.870 19.000 0.051 0.000 1.158 312 A HN 0.718 nan 8.150 nan 0.000 0.485 313 T N -2.883 111.685 114.554 0.025 0.000 3.129 313 T HA 0.468 4.817 4.350 -0.003 0.000 0.251 313 T C 1.156 175.868 174.700 0.021 0.000 1.117 313 T CA 0.800 62.912 62.100 0.021 0.000 1.034 313 T CB -0.176 68.704 68.868 0.020 0.000 0.968 313 T HN 2.071 nan 8.240 nan 0.000 0.526 314 G N -0.045 108.764 108.800 0.014 0.000 2.698 314 G HA2 0.262 4.220 3.960 -0.003 0.000 0.225 314 G HA3 0.262 4.220 3.960 -0.003 0.000 0.225 314 G C 0.055 174.940 174.900 -0.024 0.000 1.345 314 G CA -0.566 44.528 45.100 -0.011 0.000 0.871 314 G HN 0.831 nan 8.290 nan 0.000 0.540 315 G N -1.686 107.061 108.800 -0.088 0.000 2.543 315 G HA2 0.761 4.719 3.960 -0.003 0.000 0.267 315 G HA3 0.761 4.719 3.960 -0.003 0.000 0.267 315 G C 0.348 175.268 174.900 0.033 0.000 1.406 315 G CA 0.314 45.353 45.100 -0.101 0.000 1.048 315 G HN 1.784 nan 8.290 nan 0.000 0.548 316 F N -2.205 117.696 119.950 -0.082 0.000 2.814 316 F HA 0.638 5.163 4.527 -0.003 0.000 0.326 316 F C 1.445 177.224 175.800 -0.034 0.000 1.159 316 F CA -0.245 57.727 58.000 -0.046 0.000 1.234 316 F CB 0.281 39.257 39.000 -0.039 0.000 1.016 316 F HN 0.356 nan 8.300 nan 0.000 0.510 317 A N 0.616 123.278 122.820 -0.263 0.000 2.168 317 A HA -0.054 4.264 4.320 -0.003 0.000 0.215 317 A C 2.311 179.876 177.584 -0.032 0.000 1.152 317 A CA 0.841 52.760 52.037 -0.197 0.000 0.716 317 A CB -0.351 18.538 19.000 -0.184 0.000 0.794 317 A HN 0.373 nan 8.150 nan 0.000 0.465 318 K N 0.377 120.786 120.400 0.015 0.000 2.296 318 K HA -0.077 4.241 4.320 -0.003 0.000 0.200 318 K C 0.135 176.781 176.600 0.077 0.000 1.048 318 K CA 0.255 56.572 56.287 0.050 0.000 0.966 318 K CB -0.153 32.380 32.500 0.057 0.000 0.754 318 K HN 0.408 nan 8.250 nan 0.000 0.466 319 N N 2.407 121.173 118.700 0.111 0.000 2.605 319 N HA -0.044 4.695 4.740 -0.003 0.000 0.258 319 N C 0.428 176.012 175.510 0.123 0.000 1.156 319 N CA 0.140 53.264 53.050 0.123 0.000 1.008 319 N CB -0.188 38.392 38.487 0.156 0.000 1.354 319 N HN 0.184 nan 8.380 nan 0.000 0.509 320 N N 2.191 120.944 118.700 0.089 0.000 2.309 320 N HA -0.108 4.630 4.740 -0.003 0.000 0.182 320 N C 0.802 176.356 175.510 0.073 0.000 1.018 320 N CA 0.773 53.872 53.050 0.082 0.000 0.876 320 N CB 0.366 38.900 38.487 0.078 0.000 0.972 320 N HN 0.594 nan 8.380 nan 0.000 0.434 321 E N 0.597 120.833 120.200 0.061 0.000 2.047 321 E HA -0.177 4.171 4.350 -0.003 0.000 0.191 321 E C 2.073 178.697 176.600 0.040 0.000 0.987 321 E CA 0.674 57.099 56.400 0.040 0.000 0.799 321 E CB -0.020 29.695 29.700 0.025 0.000 0.752 321 E HN 0.323 nan 8.360 nan 0.000 0.449 322 R N 0.641 121.173 120.500 0.053 0.000 2.066 322 R HA -0.119 4.220 4.340 -0.003 0.000 0.232 322 R C 2.363 178.732 176.300 0.115 0.000 1.131 322 R CA 1.067 57.184 56.100 0.027 0.000 0.955 322 R CB -0.173 30.100 30.300 -0.045 0.000 0.851 322 R HN -0.009 nan 8.270 nan 0.000 0.432 323 V N 1.190 121.236 119.914 0.221 0.000 2.287 323 V HA -0.283 3.835 4.120 -0.003 0.000 0.248 323 V C 2.463 178.606 176.094 0.082 0.000 1.053 323 V CA 2.081 64.503 62.300 0.204 0.000 1.027 323 V CB -0.809 31.078 31.823 0.106 0.000 0.646 323 V HN 0.584 nan 8.190 nan 0.000 0.447 324 A N -0.770 122.079 122.820 0.049 0.000 1.978 324 A HA -0.245 4.073 4.320 -0.003 0.000 0.220 324 A C 2.274 179.864 177.584 0.010 0.000 1.170 324 A CA 1.881 53.929 52.037 0.019 0.000 0.636 324 A CB -0.433 18.582 19.000 0.025 0.000 0.810 324 A HN 0.567 nan 8.150 nan 0.000 0.448 325 K N -0.759 119.647 120.400 0.011 0.000 2.097 325 K HA 0.003 4.321 4.320 -0.003 0.000 0.205 325 K C 1.718 178.310 176.600 -0.012 0.000 1.050 325 K CA 1.259 57.542 56.287 -0.006 0.000 0.938 325 K CB -0.251 32.237 32.500 -0.020 0.000 0.718 325 K HN 0.481 nan 8.250 nan 0.000 0.442 326 L N 0.012 121.237 121.223 0.004 0.000 2.249 326 L HA -0.003 4.336 4.340 -0.003 0.000 0.207 326 L C 0.538 177.396 176.870 -0.019 0.000 1.090 326 L CA 0.503 55.340 54.840 -0.005 0.000 0.802 326 L CB 0.322 42.409 42.059 0.046 0.000 0.947 326 L HN 0.061 nan 8.230 nan 0.000 0.453 327 D N -1.303 119.089 120.400 -0.013 0.000 2.330 327 D HA 0.181 4.819 4.640 -0.003 0.000 0.249 327 D C -2.108 174.165 176.300 -0.045 0.000 1.306 327 D CA -1.688 52.290 54.000 -0.037 0.000 0.956 327 D CB 1.536 42.306 40.800 -0.049 0.000 1.261 327 D HN -0.211 nan 8.370 nan 0.000 0.544 328 P HA -0.119 nan 4.420 nan 0.000 0.219 328 P C 1.337 178.618 177.300 -0.032 0.000 1.146 328 P CA 0.930 64.017 63.100 -0.022 0.000 0.808 328 P CB 0.218 31.912 31.700 -0.010 0.000 0.779 329 S N -1.385 114.279 115.700 -0.060 0.000 2.507 329 S HA -0.027 4.441 4.470 -0.003 0.000 0.235 329 S C 1.514 175.969 174.600 -0.242 0.000 0.988 329 S CA 0.718 58.871 58.200 -0.079 0.000 0.944 329 S CB -1.198 61.959 63.200 -0.073 0.000 0.762 329 S HN 0.136 nan 8.310 nan 0.000 0.526 330 L N 0.380 121.416 121.223 -0.312 0.000 2.640 330 L HA 0.322 4.660 4.340 -0.003 0.000 0.230 330 L C 0.986 177.754 176.870 -0.170 0.000 1.123 330 L CA -0.247 54.220 54.840 -0.623 0.000 0.900 330 L CB -0.054 41.735 42.059 -0.450 0.000 1.146 330 L HN 0.218 nan 8.230 nan 0.000 0.484 331 K N 0.901 121.295 120.400 -0.010 0.000 2.484 331 K HA 0.138 4.456 4.320 -0.003 0.000 0.280 331 K C 1.190 177.915 176.600 0.207 0.000 1.013 331 K CA 1.061 57.401 56.287 0.088 0.000 1.029 331 K CB 0.371 32.906 32.500 0.058 0.000 0.902 331 K HN 0.214 nan 8.250 nan 0.000 0.481 332 G N 3.458 112.366 108.800 0.180 0.000 2.225 332 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.254 332 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.254 332 G C -0.110 174.922 174.900 0.220 0.000 0.988 332 G CA -0.083 45.119 45.100 0.169 0.000 0.625 332 G HN 0.519 nan 8.290 nan 0.000 0.527 333 F N 1.300 121.257 119.950 0.010 0.000 2.506 333 F HA 0.556 5.081 4.527 -0.003 0.000 0.351 333 F C 1.560 177.364 175.800 0.007 0.000 1.136 333 F CA -0.819 57.186 58.000 0.008 0.000 1.298 333 F CB 0.395 39.404 39.000 0.016 0.000 1.145 333 F HN 0.065 nan 8.300 nan 0.000 0.593 334 I N 1.270 121.905 120.570 0.109 0.000 3.004 334 I HA 0.110 4.278 4.170 -0.003 0.000 0.287 334 I C 0.451 176.634 176.117 0.110 0.000 1.144 334 I CA 0.112 61.451 61.300 0.064 0.000 1.353 334 I CB 0.913 38.908 38.000 -0.008 0.000 1.417 334 I HN 0.536 nan 8.210 nan 0.000 0.602 335 S N 0.829 116.573 115.700 0.073 0.000 2.568 335 S HA 0.313 4.781 4.470 -0.003 0.000 0.302 335 S C 0.608 175.244 174.600 0.060 0.000 1.082 335 S CA -0.303 57.948 58.200 0.085 0.000 1.009 335 S CB 1.588 64.828 63.200 0.067 0.000 1.069 335 S HN 0.744 nan 8.310 nan 0.000 0.500 336 T N 0.483 115.098 114.554 0.102 0.000 3.129 336 T HA 0.212 4.560 4.350 -0.003 0.000 0.251 336 T C 0.533 175.274 174.700 0.068 0.000 1.117 336 T CA 0.019 62.172 62.100 0.088 0.000 1.034 336 T CB -0.771 68.223 68.868 0.210 0.000 0.968 336 T HN 0.569 nan 8.240 nan 0.000 0.526 337 N N 1.948 120.677 118.700 0.048 0.000 2.434 337 N HA 0.283 5.021 4.740 -0.003 0.000 0.266 337 N C -0.157 175.366 175.510 0.022 0.000 1.223 337 N CA -0.772 52.295 53.050 0.028 0.000 0.972 337 N CB 0.683 39.177 38.487 0.011 0.000 1.207 337 N HN 0.467 nan 8.380 nan 0.000 0.525 338 Q N 0.427 120.248 119.800 0.035 0.000 2.394 338 Q HA 0.187 4.525 4.340 -0.003 0.000 0.248 338 Q C -2.091 173.942 176.000 0.056 0.000 0.992 338 Q CA -0.975 54.861 55.803 0.055 0.000 0.888 338 Q CB 0.354 29.145 28.738 0.088 0.000 1.257 338 Q HN 0.323 nan 8.270 nan 0.000 0.462 339 P HA -0.095 nan 4.420 nan 0.000 0.222 339 P C 0.472 177.856 177.300 0.140 0.000 1.147 339 P CA 1.531 64.698 63.100 0.112 0.000 0.790 339 P CB 0.076 31.886 31.700 0.183 0.000 0.780 340 G N -0.482 108.402 108.800 0.141 0.000 3.284 340 G HA2 0.292 4.250 3.960 -0.003 0.000 0.236 340 G HA3 0.292 4.250 3.960 -0.003 0.000 0.236 340 G C 0.703 175.654 174.900 0.084 0.000 1.158 340 G CA 0.096 45.266 45.100 0.116 0.000 0.774 340 G HN 0.347 nan 8.290 nan 0.000 0.545 341 A N 1.051 123.915 122.820 0.073 0.000 3.091 341 A HA 0.479 4.798 4.320 -0.003 0.000 0.264 341 A C 1.193 178.825 177.584 0.079 0.000 1.673 341 A CA 0.001 52.071 52.037 0.055 0.000 1.362 341 A CB -0.393 18.620 19.000 0.022 0.000 1.137 341 A HN 0.809 nan 8.150 nan 0.000 0.617 342 V N -1.900 118.071 119.914 0.094 0.000 3.477 342 V HA 0.564 4.683 4.120 -0.003 0.000 0.297 342 V C 1.016 177.183 176.094 0.122 0.000 1.433 342 V CA 0.455 62.823 62.300 0.114 0.000 1.052 342 V CB -0.582 31.286 31.823 0.076 0.000 0.895 342 V HN 1.595 nan 8.190 nan 0.000 0.438 343 G N 2.059 110.933 108.800 0.123 0.000 2.141 343 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.242 343 G HA3 -0.294 3.665 3.960 -0.003 0.000 0.242 343 G C 0.484 175.386 174.900 0.004 0.000 0.982 343 G CA 0.542 45.690 45.100 0.080 0.000 0.662 343 G HN 0.723 nan 8.290 nan 0.000 0.527 344 D N 0.536 120.944 120.400 0.014 0.000 2.219 344 D HA -0.019 4.620 4.640 -0.003 0.000 0.205 344 D C 2.190 178.488 176.300 -0.004 0.000 0.970 344 D CA 1.592 55.591 54.000 -0.002 0.000 0.851 344 D CB -1.077 39.725 40.800 0.004 0.000 0.943 344 D HN 0.660 nan 8.370 nan 0.000 0.488 345 G N 1.121 109.925 108.800 0.007 0.000 2.408 345 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.217 345 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.217 345 G C 1.940 176.837 174.900 -0.005 0.000 1.150 345 G CA 0.536 45.639 45.100 0.006 0.000 0.776 345 G HN 0.295 nan 8.290 nan 0.000 0.542 346 L N 0.598 121.814 121.223 -0.011 0.000 2.046 346 L HA -0.085 4.254 4.340 -0.003 0.000 0.208 346 L C 2.516 179.356 176.870 -0.050 0.000 1.077 346 L CA 1.231 56.051 54.840 -0.034 0.000 0.747 346 L CB -0.378 41.640 42.059 -0.068 0.000 0.896 346 L HN 0.115 nan 8.230 nan 0.000 0.432 347 D N -0.333 120.035 120.400 -0.053 0.000 2.117 347 D HA -0.150 4.488 4.640 -0.003 0.000 0.197 347 D C 2.340 178.618 176.300 -0.037 0.000 0.987 347 D CA 1.080 55.049 54.000 -0.052 0.000 0.829 347 D CB -0.338 40.432 40.800 -0.049 0.000 0.961 347 D HN 0.106 nan 8.370 nan 0.000 0.460 348 V N 1.591 121.490 119.914 -0.026 0.000 2.255 348 V HA -0.264 3.854 4.120 -0.003 0.000 0.247 348 V C 2.578 178.658 176.094 -0.024 0.000 1.051 348 V CA 1.954 64.243 62.300 -0.019 0.000 1.018 348 V CB -0.897 30.921 31.823 -0.009 0.000 0.641 348 V HN 0.202 nan 8.190 nan 0.000 0.445 349 A N -0.666 122.138 122.820 -0.025 0.000 1.883 349 A HA -0.271 4.047 4.320 -0.003 0.000 0.217 349 A C 2.202 179.762 177.584 -0.039 0.000 1.186 349 A CA 2.042 54.060 52.037 -0.031 0.000 0.624 349 A CB -0.565 18.417 19.000 -0.030 0.000 0.822 349 A HN 0.616 nan 8.150 nan 0.000 0.444 350 E N -0.264 119.910 120.200 -0.043 0.000 2.085 350 E HA -0.203 4.146 4.350 -0.003 0.000 0.194 350 E C 1.738 178.312 176.600 -0.043 0.000 0.994 350 E CA 1.207 57.579 56.400 -0.047 0.000 0.801 350 E CB -0.251 29.417 29.700 -0.055 0.000 0.743 350 E HN 0.539 nan 8.360 nan 0.000 0.453 351 N N 0.576 119.252 118.700 -0.040 0.000 2.272 351 N HA -0.129 4.609 4.740 -0.003 0.000 0.185 351 N C 1.358 176.845 175.510 -0.038 0.000 1.014 351 N CA 1.091 54.118 53.050 -0.038 0.000 0.870 351 N CB -0.185 38.281 38.487 -0.035 0.000 0.975 351 N HN 0.111 nan 8.380 nan 0.000 0.433 352 A N -0.576 122.222 122.820 -0.037 0.000 2.238 352 A HA 0.418 4.736 4.320 -0.003 0.000 0.208 352 A C 1.567 179.126 177.584 -0.042 0.000 1.177 352 A CA 0.956 52.971 52.037 -0.038 0.000 0.804 352 A CB -0.232 18.746 19.000 -0.036 0.000 0.823 352 A HN 0.340 nan 8.150 nan 0.000 0.482 353 G N -2.071 106.704 108.800 -0.042 0.000 2.218 353 G HA2 -0.032 3.927 3.960 -0.003 0.000 0.216 353 G HA3 -0.032 3.927 3.960 -0.003 0.000 0.216 353 G C 0.738 175.610 174.900 -0.046 0.000 0.994 353 G CA 0.067 45.141 45.100 -0.043 0.000 0.637 353 G HN 1.380 nan 8.290 nan 0.000 0.505 354 G N 0.436 109.206 108.800 -0.049 0.000 2.483 354 G HA2 0.680 4.638 3.960 -0.003 0.000 0.248 354 G HA3 0.680 4.638 3.960 -0.003 0.000 0.248 354 G C 0.313 175.185 174.900 -0.046 0.000 1.248 354 G CA 0.881 45.950 45.100 -0.051 0.000 0.838 354 G HN 1.509 nan 8.290 nan 0.000 0.566 355 A N 1.325 124.119 122.820 -0.043 0.000 2.312 355 A HA 0.772 5.090 4.320 -0.003 0.000 0.328 355 A C -0.009 177.554 177.584 -0.036 0.000 1.158 355 A CA -0.619 51.395 52.037 -0.038 0.000 0.821 355 A CB 0.910 19.890 19.000 -0.033 0.000 1.170 355 A HN 0.645 nan 8.150 nan 0.000 0.490 356 L N 1.028 122.230 121.223 -0.035 0.000 2.334 356 L HA 0.695 5.033 4.340 -0.003 0.000 0.270 356 L C 0.145 177.005 176.870 -0.016 0.000 1.018 356 L CA -0.771 54.052 54.840 -0.028 0.000 0.811 356 L CB 1.860 43.894 42.059 -0.042 0.000 1.271 356 L HN 0.966 nan 8.230 nan 0.000 0.443 357 K N -1.130 119.271 120.400 0.003 0.000 2.555 357 K HA 0.434 4.752 4.320 -0.003 0.000 0.279 357 K C -1.050 175.582 176.600 0.053 0.000 0.986 357 K CA -0.800 55.497 56.287 0.017 0.000 0.880 357 K CB 1.932 34.443 32.500 0.018 0.000 1.474 357 K HN 0.388 nan 8.250 nan 0.000 0.433 358 D N 0.280 120.722 120.400 0.071 0.000 3.059 358 D HA -0.160 4.478 4.640 -0.003 0.000 0.220 358 D C 0.831 177.187 176.300 0.093 0.000 1.169 358 D CA 1.169 55.265 54.000 0.161 0.000 0.902 358 D CB -0.567 40.398 40.800 0.275 0.000 1.116 358 D HN 0.636 nan 8.370 nan 0.000 0.417 359 M N -0.154 119.461 119.600 0.025 0.000 2.279 359 M HA -0.167 4.311 4.480 -0.003 0.000 0.264 359 M C 2.303 178.619 176.300 0.027 0.000 1.062 359 M CA 1.505 56.849 55.300 0.074 0.000 1.099 359 M CB -0.606 32.002 32.600 0.013 0.000 1.394 359 M HN 0.364 nan 8.290 nan 0.000 0.426 360 Q N 0.080 119.768 119.800 -0.186 0.000 2.364 360 Q HA -0.140 4.198 4.340 -0.003 0.000 0.207 360 Q C -0.416 175.421 176.000 -0.271 0.000 0.970 360 Q CA 0.919 56.564 55.803 -0.262 0.000 0.888 360 Q CB -0.780 27.718 28.738 -0.401 0.000 0.951 360 Q HN 0.402 nan 8.270 nan 0.000 0.469 361 Y N 1.441 121.767 120.300 0.042 0.000 2.556 361 Y HA 0.411 4.960 4.550 -0.002 0.000 0.352 361 Y C 0.082 175.984 175.900 0.003 0.000 1.006 361 Y CA -0.720 57.392 58.100 0.020 0.000 1.277 361 Y CB 0.216 38.687 38.460 0.019 0.000 1.136 361 Y HN -0.018 nan 8.280 nan 0.000 0.523 362 I N 3.175 123.808 120.570 0.104 0.000 2.406 362 I HA 0.261 4.429 4.170 -0.003 0.000 0.290 362 I C -0.320 175.812 176.117 0.025 0.000 0.999 362 I CA -0.931 60.373 61.300 0.007 0.000 1.124 362 I CB 1.863 39.830 38.000 -0.055 0.000 1.289 362 I HN 0.455 nan 8.210 nan 0.000 0.441 363 Q N 5.195 125.016 119.800 0.035 0.000 2.243 363 Q HA 0.683 5.021 4.340 -0.003 0.000 0.252 363 Q C -0.949 175.123 176.000 0.121 0.000 0.909 363 Q CA -0.639 55.201 55.803 0.062 0.000 0.922 363 Q CB 1.714 30.463 28.738 0.018 0.000 1.215 363 Q HN 0.785 nan 8.270 nan 0.000 0.427 364 A N 4.068 126.969 122.820 0.134 0.000 2.304 364 A HA 0.283 4.602 4.320 -0.003 0.000 0.323 364 A C -1.108 176.628 177.584 0.253 0.000 1.195 364 A CA -0.617 51.526 52.037 0.176 0.000 0.826 364 A CB 0.788 19.854 19.000 0.110 0.000 1.184 364 A HN 0.876 nan 8.150 nan 0.000 0.496 365 H N 4.635 123.797 119.070 0.153 0.000 2.767 365 H HA 0.196 4.750 4.556 -0.003 0.000 0.316 365 H C -1.715 173.570 175.328 -0.073 0.000 1.059 365 H CA -1.478 54.556 56.048 -0.025 0.000 1.461 365 H CB 1.669 31.239 29.762 -0.320 0.000 1.475 365 H HN 0.401 nan 8.280 nan 0.000 0.531 366 P HA -0.065 nan 4.420 nan 0.000 0.222 366 P C 0.343 177.658 177.300 0.025 0.000 1.153 366 P CA 0.835 63.901 63.100 -0.057 0.000 0.798 366 P CB 0.232 31.814 31.700 -0.197 0.000 0.796 367 T N -1.846 112.800 114.554 0.153 0.000 3.332 367 T HA 0.527 4.875 4.350 -0.003 0.000 0.385 367 T C -0.348 174.297 174.700 -0.092 0.000 1.695 367 T CA -0.825 61.284 62.100 0.015 0.000 1.397 367 T CB -0.406 68.442 68.868 -0.033 0.000 1.100 367 T HN -0.174 nan 8.240 nan 0.000 0.669 368 L N 2.736 123.898 121.223 -0.102 0.000 2.312 368 L HA 0.598 4.936 4.340 -0.003 0.000 0.281 368 L C 0.595 177.378 176.870 -0.144 0.000 1.070 368 L CA -0.150 54.602 54.840 -0.146 0.000 0.805 368 L CB 1.546 43.547 42.059 -0.095 0.000 1.174 368 L HN 0.649 nan 8.230 nan 0.000 0.434 369 S N 3.006 118.617 115.700 -0.149 0.000 2.498 369 S HA 0.076 4.545 4.470 -0.003 0.000 0.281 369 S C 1.276 175.807 174.600 -0.116 0.000 1.265 369 S CA -0.500 57.621 58.200 -0.133 0.000 1.071 369 S CB 0.739 63.881 63.200 -0.096 0.000 0.894 369 S HN 0.559 nan 8.310 nan 0.000 0.491 370 V N 6.359 126.194 119.914 -0.131 0.000 2.332 370 V HA -0.148 3.970 4.120 -0.003 0.000 0.248 370 V C 2.609 178.646 176.094 -0.094 0.000 1.055 370 V CA 2.239 64.466 62.300 -0.122 0.000 1.038 370 V CB -0.687 31.050 31.823 -0.143 0.000 0.651 370 V HN 0.934 nan 8.190 nan 0.000 0.450 371 K N -0.155 120.198 120.400 -0.077 0.000 2.025 371 K HA -0.115 4.203 4.320 -0.003 0.000 0.207 371 K C 2.055 178.619 176.600 -0.059 0.000 1.049 371 K CA 1.576 57.830 56.287 -0.056 0.000 0.933 371 K CB -0.438 32.045 32.500 -0.030 0.000 0.714 371 K HN 0.516 nan 8.250 nan 0.000 0.438 372 G N -0.894 107.876 108.800 -0.050 0.000 2.603 372 G HA2 0.051 4.009 3.960 -0.003 0.000 0.214 372 G HA3 0.051 4.009 3.960 -0.003 0.000 0.214 372 G C 0.869 175.722 174.900 -0.080 0.000 1.140 372 G CA 0.521 45.594 45.100 -0.045 0.000 0.800 372 G HN 0.513 nan 8.290 nan 0.000 0.533 373 G N -0.908 107.838 108.800 -0.090 0.000 2.168 373 G HA2 -0.086 3.873 3.960 -0.003 0.000 0.257 373 G HA3 -0.086 3.873 3.960 -0.003 0.000 0.257 373 G C 0.351 175.185 174.900 -0.110 0.000 0.997 373 G CA 0.929 45.966 45.100 -0.105 0.000 0.708 373 G HN 1.572 nan 8.290 nan 0.000 0.520 374 V N -3.236 116.624 119.914 -0.090 0.000 2.960 374 V HA 0.850 4.968 4.120 -0.003 0.000 0.315 374 V C 0.815 176.855 176.094 -0.089 0.000 1.087 374 V CA -1.087 61.166 62.300 -0.079 0.000 0.982 374 V CB 1.971 33.774 31.823 -0.034 0.000 1.039 374 V HN 0.503 nan 8.190 nan 0.000 0.437 375 M N 2.697 122.231 119.600 -0.110 0.000 2.239 375 M HA 0.402 4.880 4.480 -0.003 0.000 0.348 375 M C -1.018 175.178 176.300 -0.174 0.000 1.239 375 M CA 0.180 55.331 55.300 -0.248 0.000 1.114 375 M CB 1.011 33.408 32.600 -0.338 0.000 1.641 375 M HN 0.695 nan 8.290 nan 0.000 0.453 376 V N 4.624 124.342 119.914 -0.327 0.000 2.398 376 V HA 0.221 4.339 4.120 -0.003 0.000 0.286 376 V C 0.443 176.397 176.094 -0.234 0.000 1.026 376 V CA -0.644 61.383 62.300 -0.456 0.000 0.868 376 V CB 1.492 32.944 31.823 -0.618 0.000 0.982 376 V HN 0.951 nan 8.190 nan 0.000 0.443 377 T N 2.383 116.928 114.554 -0.015 0.000 2.926 377 T HA 0.029 4.377 4.350 -0.003 0.000 0.307 377 T C 1.242 175.968 174.700 0.043 0.000 1.059 377 T CA 0.256 62.403 62.100 0.078 0.000 1.122 377 T CB 0.659 69.616 68.868 0.148 0.000 0.972 377 T HN 0.958 nan 8.240 nan 0.000 0.545 378 E N 2.606 122.859 120.200 0.088 0.000 2.267 378 E HA -0.152 4.196 4.350 -0.003 0.000 0.197 378 E C 2.041 178.628 176.600 -0.023 0.000 0.998 378 E CA 1.100 57.484 56.400 -0.025 0.000 0.830 378 E CB -0.339 29.329 29.700 -0.053 0.000 0.751 378 E HN 0.799 nan 8.360 nan 0.000 0.491 379 A N 0.324 123.153 122.820 0.014 0.000 2.019 379 A HA -0.125 4.194 4.320 -0.003 0.000 0.219 379 A C 2.298 179.852 177.584 -0.049 0.000 1.164 379 A CA 1.202 53.237 52.037 -0.003 0.000 0.644 379 A CB -0.418 18.592 19.000 0.017 0.000 0.805 379 A HN 0.227 nan 8.150 nan 0.000 0.449 380 V N -0.133 119.734 119.914 -0.078 0.000 2.343 380 V HA -0.284 3.834 4.120 -0.003 0.000 0.247 380 V C 2.624 178.632 176.094 -0.142 0.000 1.051 380 V CA 2.346 64.540 62.300 -0.176 0.000 1.036 380 V CB -0.782 30.898 31.823 -0.238 0.000 0.654 380 V HN 0.563 nan 8.190 nan 0.000 0.451 381 R N 0.149 120.590 120.500 -0.098 0.000 2.075 381 R HA 0.009 4.347 4.340 -0.003 0.000 0.226 381 R C 2.530 178.800 176.300 -0.050 0.000 1.114 381 R CA 1.170 57.223 56.100 -0.078 0.000 0.972 381 R CB -0.823 29.418 30.300 -0.098 0.000 0.869 381 R HN 0.557 nan 8.270 nan 0.000 0.437 382 G N 1.162 109.936 108.800 -0.042 0.000 2.442 382 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.219 382 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.219 382 G C 1.098 175.991 174.900 -0.012 0.000 1.141 382 G CA 0.903 45.992 45.100 -0.019 0.000 0.763 382 G HN 0.251 nan 8.290 nan 0.000 0.554 383 N N 0.022 118.704 118.700 -0.029 0.000 2.467 383 N HA 0.249 4.987 4.740 -0.003 0.000 0.184 383 N C 1.499 177.008 175.510 -0.002 0.000 1.106 383 N CA 1.045 54.080 53.050 -0.025 0.000 0.892 383 N CB 0.454 38.909 38.487 -0.054 0.000 0.969 383 N HN 0.438 nan 8.380 nan 0.000 0.454 384 G N -1.904 106.900 108.800 0.007 0.000 2.613 384 G HA2 -0.035 3.923 3.960 -0.003 0.000 0.199 384 G HA3 -0.035 3.923 3.960 -0.003 0.000 0.199 384 G C 0.183 175.118 174.900 0.059 0.000 0.991 384 G CA -0.124 45.016 45.100 0.066 0.000 0.756 384 G HN 0.467 nan 8.290 nan 0.000 0.515 385 A N 0.564 123.393 122.820 0.016 0.000 2.448 385 A HA 0.702 5.021 4.320 -0.003 0.000 0.239 385 A C 0.733 178.277 177.584 -0.067 0.000 1.080 385 A CA 0.625 52.699 52.037 0.061 0.000 0.779 385 A CB -0.002 19.046 19.000 0.080 0.000 1.026 385 A HN 1.498 nan 8.150 nan 0.000 0.499 386 I N -1.957 118.544 120.570 -0.115 0.000 3.133 386 I HA 0.742 4.911 4.170 -0.003 0.000 0.311 386 I C -0.926 175.097 176.117 -0.156 0.000 1.072 386 I CA -1.131 60.014 61.300 -0.259 0.000 1.015 386 I CB 1.619 39.333 38.000 -0.477 0.000 1.233 386 I HN 0.439 nan 8.210 nan 0.000 0.473 387 L N 3.498 124.579 121.223 -0.237 0.000 2.322 387 L HA 0.700 5.038 4.340 -0.003 0.000 0.281 387 L C -0.460 176.347 176.870 -0.105 0.000 1.014 387 L CA -0.947 53.792 54.840 -0.170 0.000 0.815 387 L CB 1.865 43.736 42.059 -0.314 0.000 1.247 387 L HN 0.591 nan 8.230 nan 0.000 0.421 388 V N -0.313 119.704 119.914 0.172 0.000 2.823 388 V HA 0.657 4.775 4.120 -0.003 0.000 0.312 388 V C -0.544 175.795 176.094 0.408 0.000 1.072 388 V CA -0.820 61.634 62.300 0.257 0.000 0.937 388 V CB 1.801 33.690 31.823 0.109 0.000 1.013 388 V HN 0.842 nan 8.190 nan 0.000 0.430 389 N N 3.106 121.993 118.700 0.312 0.000 2.418 389 N HA 0.387 5.125 4.740 -0.003 0.000 0.283 389 N C 0.672 176.236 175.510 0.090 0.000 1.267 389 N CA -0.649 52.440 53.050 0.065 0.000 0.975 389 N CB 0.270 38.651 38.487 -0.178 0.000 1.167 389 N HN 0.645 nan 8.380 nan 0.000 0.581 390 R N -1.062 119.465 120.500 0.046 0.000 2.189 390 R HA -0.042 4.296 4.340 -0.003 0.000 0.223 390 R C 0.326 176.614 176.300 -0.019 0.000 1.092 390 R CA 1.030 57.145 56.100 0.025 0.000 0.989 390 R CB -0.171 30.145 30.300 0.027 0.000 0.876 390 R HN 0.622 nan 8.270 nan 0.000 0.457 391 E N -0.678 119.516 120.200 -0.010 0.000 2.494 391 E HA 0.067 4.415 4.350 -0.003 0.000 0.193 391 E C 0.851 177.448 176.600 -0.005 0.000 1.074 391 E CA 0.557 56.952 56.400 -0.009 0.000 0.867 391 E CB 0.405 30.106 29.700 0.002 0.000 0.924 391 E HN 0.440 nan 8.360 nan 0.000 0.502 392 G N 0.750 109.546 108.800 -0.008 0.000 2.143 392 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.248 392 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.248 392 G C 0.009 174.926 174.900 0.027 0.000 0.991 392 G CA 0.349 45.440 45.100 -0.015 0.000 0.689 392 G HN 0.196 nan 8.290 nan 0.000 0.522 393 K N -0.313 120.135 120.400 0.079 0.000 2.350 393 K HA 0.610 4.928 4.320 -0.003 0.000 0.241 393 K C 0.402 177.106 176.600 0.172 0.000 0.994 393 K CA -1.113 55.244 56.287 0.117 0.000 0.839 393 K CB 1.851 34.435 32.500 0.139 0.000 1.244 393 K HN 0.175 nan 8.250 nan 0.000 0.443 394 R N 0.481 121.060 120.500 0.130 0.000 2.679 394 R HA 0.158 4.496 4.340 -0.003 0.000 0.269 394 R C 0.402 176.653 176.300 -0.082 0.000 1.076 394 R CA 0.290 56.366 56.100 -0.039 0.000 1.160 394 R CB 0.130 30.437 30.300 0.011 0.000 1.054 394 R HN 0.759 nan 8.270 nan 0.000 0.507 395 F N -2.241 117.355 119.950 -0.589 0.000 3.087 395 F HA 0.413 4.938 4.527 -0.003 0.000 0.371 395 F C -0.687 174.490 175.800 -1.038 0.000 1.144 395 F CA -0.615 56.990 58.000 -0.658 0.000 1.030 395 F CB 0.524 39.388 39.000 -0.227 0.000 1.366 395 F HN 0.216 nan 8.300 nan 0.000 0.522 396 V N 1.382 120.320 119.914 -1.626 0.000 3.225 396 V HA 0.394 4.513 4.120 -0.003 0.000 0.293 396 V C -1.452 174.260 176.094 -0.635 0.000 1.405 396 V CA -0.939 60.810 62.300 -0.918 0.000 1.038 396 V CB 1.996 33.479 31.823 -0.567 0.000 1.123 396 V HN 0.268 nan 8.190 nan 0.000 0.447 397 N N 2.840 121.410 118.700 -0.216 0.000 2.427 397 N HA 0.128 4.867 4.740 -0.003 0.000 0.269 397 N C 0.636 176.049 175.510 -0.162 0.000 1.235 397 N CA 0.519 53.524 53.050 -0.075 0.000 0.934 397 N CB 1.327 39.831 38.487 0.027 0.000 1.121 397 N HN 0.686 nan 8.380 nan 0.000 0.480 398 E N 2.523 122.613 120.200 -0.185 0.000 2.409 398 E HA -0.055 4.293 4.350 -0.003 0.000 0.198 398 E C 0.725 177.244 176.600 -0.134 0.000 1.024 398 E CA 0.835 57.117 56.400 -0.198 0.000 0.861 398 E CB -0.177 29.405 29.700 -0.197 0.000 0.788 398 E HN 0.827 nan 8.360 nan 0.000 0.521 399 I N -2.910 117.611 120.570 -0.083 0.000 3.654 399 I HA 0.295 4.463 4.170 -0.003 0.000 0.337 399 I C 0.513 176.604 176.117 -0.043 0.000 1.568 399 I CA -0.478 60.784 61.300 -0.062 0.000 1.115 399 I CB 0.494 38.477 38.000 -0.028 0.000 1.300 399 I HN -0.239 nan 8.210 nan 0.000 0.471 400 T N 2.064 116.584 114.554 -0.058 0.000 2.726 400 T HA 0.220 4.569 4.350 -0.003 0.000 0.294 400 T C 0.882 175.570 174.700 -0.019 0.000 1.013 400 T CA 0.363 62.445 62.100 -0.030 0.000 0.996 400 T CB 0.751 69.601 68.868 -0.029 0.000 1.016 400 T HN 0.614 nan 8.240 nan 0.000 0.529 401 T N 1.201 115.766 114.554 0.018 0.000 2.813 401 T HA 0.163 4.511 4.350 -0.003 0.000 0.297 401 T C 0.896 175.652 174.700 0.094 0.000 1.036 401 T CA -0.330 61.816 62.100 0.078 0.000 1.044 401 T CB 0.111 69.011 68.868 0.053 0.000 0.993 401 T HN 0.564 nan 8.240 nan 0.000 0.535 402 Y N 1.686 121.925 120.300 -0.101 0.000 2.114 402 Y HA -0.173 4.375 4.550 -0.003 0.000 0.282 402 Y C 2.536 178.392 175.900 -0.072 0.000 1.165 402 Y CA 2.137 60.163 58.100 -0.124 0.000 1.148 402 Y CB -0.801 37.571 38.460 -0.147 0.000 0.972 402 Y HN 0.841 nan 8.280 nan 0.000 0.504 403 D N -0.040 120.433 120.400 0.121 0.000 2.092 403 D HA -0.190 4.448 4.640 -0.003 0.000 0.193 403 D C 1.671 177.998 176.300 0.046 0.000 0.994 403 D CA 1.718 55.760 54.000 0.069 0.000 0.828 403 D CB -0.717 40.113 40.800 0.050 0.000 0.963 403 D HN 0.268 nan 8.370 nan 0.000 0.450 404 K N 0.310 120.731 120.400 0.035 0.000 2.148 404 K HA 0.106 4.425 4.320 -0.003 0.000 0.204 404 K C 2.295 178.904 176.600 0.015 0.000 1.050 404 K CA 1.060 57.362 56.287 0.026 0.000 0.942 404 K CB -0.120 32.392 32.500 0.020 0.000 0.724 404 K HN 0.204 nan 8.250 nan 0.000 0.446 405 A N 0.876 123.685 122.820 -0.019 0.000 1.930 405 A HA -0.109 4.209 4.320 -0.003 0.000 0.217 405 A C 2.177 179.761 177.584 0.001 0.000 1.175 405 A CA 1.566 53.576 52.037 -0.045 0.000 0.627 405 A CB -0.399 18.517 19.000 -0.139 0.000 0.815 405 A HN 0.134 nan 8.150 nan 0.000 0.443 406 S N -0.034 115.670 115.700 0.005 0.000 2.368 406 S HA -0.048 4.421 4.470 -0.003 0.000 0.225 406 S C 2.315 176.956 174.600 0.069 0.000 1.030 406 S CA 1.206 59.434 58.200 0.047 0.000 0.999 406 S CB -0.439 62.806 63.200 0.075 0.000 0.844 406 S HN 0.781 nan 8.310 nan 0.000 0.459 407 A N 1.599 124.456 122.820 0.061 0.000 1.877 407 A HA 0.123 4.441 4.320 -0.003 0.000 0.216 407 A C 2.368 179.988 177.584 0.060 0.000 1.186 407 A CA 1.711 53.785 52.037 0.060 0.000 0.620 407 A CB -1.144 17.887 19.000 0.052 0.000 0.822 407 A HN 0.513 nan 8.150 nan 0.000 0.443 408 A N -0.172 122.699 122.820 0.085 0.000 1.902 408 A HA -0.073 4.245 4.320 -0.003 0.000 0.217 408 A C 2.129 179.778 177.584 0.109 0.000 1.181 408 A CA 1.519 53.640 52.037 0.141 0.000 0.623 408 A CB -0.598 18.537 19.000 0.226 0.000 0.818 408 A HN 0.501 nan 8.150 nan 0.000 0.443 409 I N -0.475 120.175 120.570 0.133 0.000 2.179 409 I HA -0.249 3.919 4.170 -0.003 0.000 0.242 409 I C 2.296 178.358 176.117 -0.092 0.000 1.088 409 I CA 1.125 62.435 61.300 0.016 0.000 1.357 409 I CB -0.296 37.736 38.000 0.054 0.000 1.051 409 I HN 0.278 nan 8.210 nan 0.000 0.409 410 L N 0.493 121.701 121.223 -0.025 0.000 2.191 410 L HA -0.158 4.180 4.340 -0.003 0.000 0.212 410 L C 2.520 179.354 176.870 -0.061 0.000 1.103 410 L CA 0.981 55.802 54.840 -0.031 0.000 0.769 410 L CB -0.549 41.534 42.059 0.040 0.000 0.908 410 L HN 0.230 nan 8.230 nan 0.000 0.438 411 A N -1.386 121.394 122.820 -0.067 0.000 2.235 411 A HA -0.006 4.312 4.320 -0.003 0.000 0.208 411 A C 0.901 178.397 177.584 -0.146 0.000 1.172 411 A CA 0.412 52.404 52.037 -0.075 0.000 0.786 411 A CB -0.176 18.802 19.000 -0.037 0.000 0.804 411 A HN 0.258 nan 8.150 nan 0.000 0.479 412 Q N -0.172 119.487 119.800 -0.235 0.000 2.205 412 Q HA 0.285 4.623 4.340 -0.003 0.000 0.249 412 Q C -0.348 175.539 176.000 -0.187 0.000 0.948 412 Q CA -0.240 55.379 55.803 -0.308 0.000 0.895 412 Q CB 0.242 28.637 28.738 -0.572 0.000 1.249 412 Q HN 0.214 nan 8.270 nan 0.000 0.458 413 T N 1.465 115.926 114.554 -0.155 0.000 2.708 413 T HA 0.241 4.589 4.350 -0.003 0.000 0.271 413 T C 1.079 175.727 174.700 -0.086 0.000 0.985 413 T CA 1.215 63.258 62.100 -0.095 0.000 1.229 413 T CB -0.460 68.366 68.868 -0.070 0.000 0.934 413 T HN 0.809 nan 8.240 nan 0.000 0.522 414 G N 3.608 112.362 108.800 -0.077 0.000 2.194 414 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.236 414 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.236 414 G C 0.455 175.296 174.900 -0.098 0.000 0.987 414 G CA 0.014 45.070 45.100 -0.073 0.000 0.635 414 G HN 0.763 nan 8.290 nan 0.000 0.520 415 K N -1.017 119.314 120.400 -0.114 0.000 3.192 415 K HA -0.127 4.191 4.320 -0.003 0.000 0.278 415 K C 0.450 176.964 176.600 -0.143 0.000 1.164 415 K CA 1.383 57.597 56.287 -0.123 0.000 0.816 415 K CB -1.790 30.642 32.500 -0.114 0.000 1.256 415 K HN 1.942 nan 8.250 nan 0.000 0.497 416 S N -2.321 113.282 115.700 -0.162 0.000 2.615 416 S HA 0.913 5.381 4.470 -0.003 0.000 0.269 416 S C -0.996 173.481 174.600 -0.206 0.000 1.161 416 S CA -0.583 57.503 58.200 -0.189 0.000 0.817 416 S CB 2.452 65.520 63.200 -0.219 0.000 1.131 416 S HN 0.588 nan 8.310 nan 0.000 0.467 417 A N 0.065 122.746 122.820 -0.232 0.000 2.529 417 A HA 0.844 5.162 4.320 -0.003 0.000 0.296 417 A C -2.349 175.056 177.584 -0.299 0.000 1.205 417 A CA -0.818 51.152 52.037 -0.110 0.000 0.671 417 A CB 0.627 19.703 19.000 0.125 0.000 1.301 417 A HN 0.916 nan 8.150 nan 0.000 0.450 418 Y N -0.295 120.041 120.300 0.061 0.000 2.391 418 Y HA 0.558 5.107 4.550 -0.003 0.000 0.341 418 Y C -0.085 175.834 175.900 0.032 0.000 0.965 418 Y CA -0.411 57.704 58.100 0.026 0.000 1.067 418 Y CB 1.870 40.333 38.460 0.004 0.000 1.199 418 Y HN 0.580 nan 8.280 nan 0.000 0.450 419 L N 4.835 126.142 121.223 0.140 0.000 2.397 419 L HA 0.288 4.626 4.340 -0.003 0.000 0.271 419 L C -0.611 176.370 176.870 0.185 0.000 1.148 419 L CA -0.124 54.810 54.840 0.156 0.000 0.825 419 L CB 0.338 42.509 42.059 0.187 0.000 1.117 419 L HN 0.449 nan 8.230 nan 0.000 0.456 420 I N 3.984 124.649 120.570 0.159 0.000 2.466 420 I HA 0.477 4.645 4.170 -0.003 0.000 0.289 420 I C -0.421 175.800 176.117 0.174 0.000 1.026 420 I CA -0.327 61.010 61.300 0.061 0.000 1.078 420 I CB 1.395 39.401 38.000 0.009 0.000 1.249 420 I HN 0.467 nan 8.210 nan 0.000 0.429 421 F N 3.988 124.043 119.950 0.174 0.000 2.745 421 F HA 0.740 5.266 4.527 -0.003 0.000 0.316 421 F C -0.810 175.176 175.800 0.310 0.000 1.155 421 F CA -1.020 57.090 58.000 0.184 0.000 0.937 421 F CB 0.989 40.050 39.000 0.101 0.000 1.361 421 F HN 0.399 nan 8.300 nan 0.000 0.472 422 D N -1.005 119.662 120.400 0.445 0.000 2.627 422 D HA 0.245 4.884 4.640 -0.003 0.000 0.259 422 D C -0.144 176.372 176.300 0.359 0.000 1.164 422 D CA -0.300 53.862 54.000 0.269 0.000 1.087 422 D CB 0.457 41.312 40.800 0.090 0.000 1.217 422 D HN 0.533 nan 8.370 nan 0.000 0.630 423 D N -0.799 119.725 120.400 0.208 0.000 2.234 423 D HA -0.104 4.534 4.640 -0.003 0.000 0.205 423 D C 2.013 178.382 176.300 0.116 0.000 0.962 423 D CA 1.257 55.372 54.000 0.192 0.000 0.855 423 D CB 0.066 40.942 40.800 0.126 0.000 0.951 423 D HN 0.466 nan 8.370 nan 0.000 0.500 424 S N 0.334 116.092 115.700 0.096 0.000 2.359 424 S HA -0.143 4.326 4.470 -0.003 0.000 0.224 424 S C 2.261 176.903 174.600 0.071 0.000 1.035 424 S CA 1.109 59.352 58.200 0.073 0.000 1.018 424 S CB -0.782 62.459 63.200 0.068 0.000 0.876 424 S HN 0.058 nan 8.310 nan 0.000 0.448 425 V N 2.763 122.742 119.914 0.109 0.000 2.343 425 V HA -0.146 3.973 4.120 -0.003 0.000 0.247 425 V C 2.944 179.012 176.094 -0.043 0.000 1.051 425 V CA 2.151 64.475 62.300 0.041 0.000 1.036 425 V CB -0.991 30.867 31.823 0.059 0.000 0.654 425 V HN 0.560 nan 8.190 nan 0.000 0.451 426 R N 0.479 120.986 120.500 0.012 0.000 2.096 426 R HA -0.250 4.089 4.340 -0.003 0.000 0.240 426 R C 2.352 178.615 176.300 -0.062 0.000 1.139 426 R CA 2.153 58.206 56.100 -0.079 0.000 0.952 426 R CB -0.244 30.032 30.300 -0.041 0.000 0.854 426 R HN 0.422 nan 8.270 nan 0.000 0.436 427 K N 0.102 120.495 120.400 -0.013 0.000 2.211 427 K HA -0.068 4.250 4.320 -0.003 0.000 0.203 427 K C 2.012 178.599 176.600 -0.021 0.000 1.050 427 K CA 1.528 57.809 56.287 -0.011 0.000 0.945 427 K CB 0.058 32.564 32.500 0.011 0.000 0.732 427 K HN 0.330 nan 8.250 nan 0.000 0.451 428 S N 0.133 115.818 115.700 -0.025 0.000 2.515 428 S HA -0.047 4.422 4.470 -0.003 0.000 0.231 428 S C 0.515 175.089 174.600 -0.045 0.000 0.987 428 S CA 0.220 58.404 58.200 -0.027 0.000 0.936 428 S CB 0.061 63.249 63.200 -0.020 0.000 0.766 428 S HN 0.148 nan 8.310 nan 0.000 0.528 429 L N 1.866 123.049 121.223 -0.066 0.000 2.529 429 L HA 0.435 4.773 4.340 -0.003 0.000 0.260 429 L C 0.971 177.792 176.870 -0.081 0.000 0.997 429 L CA 0.102 54.898 54.840 -0.072 0.000 0.885 429 L CB 1.340 43.344 42.059 -0.092 0.000 1.185 429 L HN 0.173 nan 8.230 nan 0.000 0.442 430 S N 1.887 117.546 115.700 -0.067 0.000 2.419 430 S HA -0.204 4.264 4.470 -0.003 0.000 0.235 430 S C 1.815 176.354 174.600 -0.102 0.000 1.019 430 S CA 1.239 59.396 58.200 -0.072 0.000 0.982 430 S CB -0.249 62.917 63.200 -0.056 0.000 0.789 430 S HN 0.636 nan 8.310 nan 0.000 0.490 431 K N 1.884 122.215 120.400 -0.115 0.000 2.160 431 K HA 0.006 4.324 4.320 -0.003 0.000 0.206 431 K C 1.685 178.105 176.600 -0.300 0.000 1.047 431 K CA 1.560 57.728 56.287 -0.199 0.000 0.930 431 K CB -0.914 31.505 32.500 -0.135 0.000 0.720 431 K HN 0.587 nan 8.250 nan 0.000 0.450 432 I N 0.919 121.404 120.570 -0.141 0.000 2.335 432 I HA -0.291 3.877 4.170 -0.003 0.000 0.251 432 I C 1.395 177.467 176.117 -0.075 0.000 1.129 432 I CA 1.427 62.703 61.300 -0.040 0.000 1.402 432 I CB -0.354 37.556 38.000 -0.151 0.000 1.069 432 I HN 0.233 nan 8.210 nan 0.000 0.424 433 D N 0.947 121.282 120.400 -0.108 0.000 2.263 433 D HA -0.146 4.492 4.640 -0.003 0.000 0.208 433 D C 2.068 178.310 176.300 -0.096 0.000 0.971 433 D CA 0.868 54.825 54.000 -0.072 0.000 0.867 433 D CB -0.138 40.633 40.800 -0.050 0.000 0.929 433 D HN 0.321 nan 8.370 nan 0.000 0.492 434 K N 0.360 120.628 120.400 -0.220 0.000 2.097 434 K HA -0.115 4.203 4.320 -0.003 0.000 0.205 434 K C 2.186 178.669 176.600 -0.195 0.000 1.050 434 K CA 0.704 56.846 56.287 -0.243 0.000 0.938 434 K CB -0.676 31.606 32.500 -0.364 0.000 0.718 434 K HN 0.417 nan 8.250 nan 0.000 0.442 435 Y N 0.902 121.202 120.300 0.000 0.000 2.242 435 Y HA -0.053 4.495 4.550 -0.003 0.000 0.291 435 Y C 2.369 178.284 175.900 0.025 0.000 1.137 435 Y CA 0.393 58.503 58.100 0.017 0.000 1.181 435 Y CB -0.386 38.087 38.460 0.021 0.000 0.989 435 Y HN -0.096 nan 8.280 nan 0.000 0.527 436 I N -0.191 120.460 120.570 0.135 0.000 2.179 436 I HA -0.243 3.925 4.170 -0.003 0.000 0.242 436 I C 2.701 178.820 176.117 0.003 0.000 1.088 436 I CA 1.471 62.822 61.300 0.085 0.000 1.357 436 I CB -0.821 37.218 38.000 0.065 0.000 1.051 436 I HN 0.298 nan 8.210 nan 0.000 0.409 437 G N 0.896 109.689 108.800 -0.012 0.000 2.440 437 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.218 437 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.218 437 G C 1.609 176.472 174.900 -0.062 0.000 1.154 437 G CA 0.467 45.535 45.100 -0.053 0.000 0.767 437 G HN 0.239 nan 8.290 nan 0.000 0.552 438 L N 0.919 122.164 121.223 0.036 0.000 2.265 438 L HA 0.194 4.533 4.340 -0.003 0.000 0.215 438 L C 2.075 178.973 176.870 0.047 0.000 1.117 438 L CA 1.646 56.539 54.840 0.090 0.000 0.782 438 L CB -0.316 41.832 42.059 0.149 0.000 0.914 438 L HN 0.531 nan 8.230 nan 0.000 0.441 439 G N -1.664 107.136 108.800 0.000 0.000 2.130 439 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.216 439 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.216 439 G C 0.681 175.606 174.900 0.042 0.000 0.999 439 G CA 0.540 45.637 45.100 -0.005 0.000 0.686 439 G HN 0.843 nan 8.290 nan 0.000 0.515 440 V N -3.506 116.455 119.914 0.079 0.000 3.483 440 V HA 0.801 4.919 4.120 -0.003 0.000 0.301 440 V C 0.935 177.091 176.094 0.103 0.000 1.389 440 V CA 0.914 63.260 62.300 0.076 0.000 1.101 440 V CB 0.690 32.551 31.823 0.062 0.000 0.971 440 V HN 1.709 nan 8.190 nan 0.000 0.434 441 A N 2.059 124.963 122.820 0.140 0.000 2.938 441 A HA 0.793 5.112 4.320 -0.003 0.000 0.344 441 A C -2.507 175.189 177.584 0.187 0.000 1.142 441 A CA -1.469 50.681 52.037 0.187 0.000 0.841 441 A CB -0.102 19.060 19.000 0.270 0.000 1.083 441 A HN 0.402 nan 8.150 nan 0.000 0.479 442 P HA 0.200 nan 4.420 nan 0.000 0.266 442 P C 0.134 177.437 177.300 0.006 0.000 1.193 442 P CA 0.589 63.724 63.100 0.058 0.000 0.770 442 P CB 0.891 32.609 31.700 0.029 0.000 0.836 443 T N -0.180 114.327 114.554 -0.078 0.000 2.864 443 T HA 0.741 5.090 4.350 -0.003 0.000 0.299 443 T C -1.708 172.873 174.700 -0.198 0.000 1.166 443 T CA -0.339 61.592 62.100 -0.282 0.000 1.007 443 T CB 1.176 69.767 68.868 -0.461 0.000 1.219 443 T HN 0.549 nan 8.240 nan 0.000 0.506 444 A N 1.633 124.317 122.820 -0.227 0.000 2.586 444 A HA 0.564 4.883 4.320 -0.003 0.000 0.291 444 A C -0.508 177.037 177.584 -0.064 0.000 1.062 444 A CA -0.242 51.728 52.037 -0.112 0.000 0.666 444 A CB 0.903 19.864 19.000 -0.066 0.000 1.281 444 A HN 0.817 nan 8.150 nan 0.000 0.421 445 D N 0.050 120.437 120.400 -0.022 0.000 2.328 445 D HA 0.233 4.872 4.640 -0.003 0.000 0.226 445 D C 0.443 176.834 176.300 0.151 0.000 1.066 445 D CA 0.905 54.917 54.000 0.020 0.000 0.861 445 D CB -0.056 40.737 40.800 -0.012 0.000 0.912 445 D HN 0.983 nan 8.370 nan 0.000 0.521 446 S N -1.489 114.303 115.700 0.152 0.000 2.550 446 S HA 0.384 4.852 4.470 -0.003 0.000 0.270 446 S C 0.483 175.029 174.600 -0.089 0.000 1.145 446 S CA -0.931 57.327 58.200 0.098 0.000 0.852 446 S CB 0.854 64.065 63.200 0.018 0.000 1.119 446 S HN -0.020 nan 8.310 nan 0.000 0.465 447 L N 1.672 122.690 121.223 -0.341 0.000 2.201 447 L HA 0.003 4.341 4.340 -0.003 0.000 0.212 447 L C 2.422 179.171 176.870 -0.202 0.000 1.105 447 L CA 0.728 55.347 54.840 -0.368 0.000 0.775 447 L CB -0.548 41.217 42.059 -0.490 0.000 0.913 447 L HN 0.684 nan 8.230 nan 0.000 0.440 448 V N 0.118 119.945 119.914 -0.144 0.000 2.287 448 V HA -0.319 3.799 4.120 -0.003 0.000 0.248 448 V C 2.524 178.564 176.094 -0.090 0.000 1.053 448 V CA 1.849 64.088 62.300 -0.102 0.000 1.027 448 V CB -0.463 31.317 31.823 -0.072 0.000 0.646 448 V HN 0.433 nan 8.190 nan 0.000 0.447 449 K N -0.480 119.875 120.400 -0.076 0.000 2.026 449 K HA -0.150 4.168 4.320 -0.003 0.000 0.208 449 K C 2.195 178.746 176.600 -0.083 0.000 1.048 449 K CA 1.417 57.665 56.287 -0.065 0.000 0.929 449 K CB -0.349 32.123 32.500 -0.047 0.000 0.713 449 K HN 0.327 nan 8.250 nan 0.000 0.439 450 L N 0.479 121.641 121.223 -0.102 0.000 2.046 450 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 450 L C 2.323 179.104 176.870 -0.148 0.000 1.077 450 L CA 1.605 56.373 54.840 -0.120 0.000 0.747 450 L CB -0.745 41.233 42.059 -0.135 0.000 0.896 450 L HN 0.345 nan 8.230 nan 0.000 0.432 451 G N -0.316 108.388 108.800 -0.159 0.000 2.408 451 G HA2 -0.321 3.638 3.960 -0.003 0.000 0.217 451 G HA3 -0.321 3.638 3.960 -0.003 0.000 0.217 451 G C 1.594 176.409 174.900 -0.142 0.000 1.150 451 G CA 0.793 45.786 45.100 -0.178 0.000 0.776 451 G HN 0.192 nan 8.290 nan 0.000 0.542 452 K N 0.668 121.005 120.400 -0.106 0.000 2.057 452 K HA 0.030 4.348 4.320 -0.003 0.000 0.207 452 K C 2.469 179.024 176.600 -0.075 0.000 1.049 452 K CA 1.319 57.558 56.287 -0.080 0.000 0.931 452 K CB -0.563 31.900 32.500 -0.062 0.000 0.714 452 K HN 0.368 nan 8.250 nan 0.000 0.440 453 M N 0.424 119.978 119.600 -0.077 0.000 2.117 453 M HA -0.111 4.367 4.480 -0.003 0.000 0.262 453 M C 1.334 177.594 176.300 -0.067 0.000 1.065 453 M CA 1.602 56.865 55.300 -0.062 0.000 1.114 453 M CB -0.101 32.465 32.600 -0.057 0.000 1.361 453 M HN -0.002 nan 8.290 nan 0.000 0.408 454 E N -0.391 119.739 120.200 -0.116 0.000 2.474 454 E HA 0.169 4.517 4.350 -0.003 0.000 0.195 454 E C 0.926 177.438 176.600 -0.148 0.000 1.039 454 E CA 0.493 56.815 56.400 -0.130 0.000 0.881 454 E CB 0.313 29.841 29.700 -0.286 0.000 0.970 454 E HN 0.589 nan 8.360 nan 0.000 0.486 455 G N 1.914 110.637 108.800 -0.129 0.000 2.212 455 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.255 455 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.255 455 G C 0.131 174.940 174.900 -0.153 0.000 1.062 455 G CA 0.174 45.213 45.100 -0.101 0.000 0.815 455 G HN 0.242 nan 8.290 nan 0.000 0.497 456 I N 0.184 120.620 120.570 -0.222 0.000 2.493 456 I HA 0.261 4.429 4.170 -0.003 0.000 0.298 456 I C 0.271 176.301 176.117 -0.146 0.000 0.998 456 I CA -0.945 60.217 61.300 -0.230 0.000 1.137 456 I CB 1.595 39.377 38.000 -0.363 0.000 1.310 456 I HN 0.092 nan 8.210 nan 0.000 0.445 457 D N 4.813 125.151 120.400 -0.102 0.000 2.389 457 D HA -0.023 4.615 4.640 -0.003 0.000 0.263 457 D C 1.107 177.356 176.300 -0.085 0.000 1.255 457 D CA 0.364 54.318 54.000 -0.076 0.000 0.914 457 D CB 1.435 42.205 40.800 -0.050 0.000 1.116 457 D HN 0.810 nan 8.370 nan 0.000 0.502 458 G N 4.635 113.384 108.800 -0.085 0.000 2.459 458 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.217 458 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.217 458 G C 1.467 176.318 174.900 -0.082 0.000 1.183 458 G CA 1.262 46.307 45.100 -0.091 0.000 0.776 458 G HN 0.561 nan 8.290 nan 0.000 0.552 459 K N 0.823 121.186 120.400 -0.061 0.000 2.228 459 K HA 0.486 4.805 4.320 -0.003 0.000 0.202 459 K C 2.473 179.047 176.600 -0.043 0.000 1.051 459 K CA 1.112 57.369 56.287 -0.050 0.000 0.960 459 K CB -0.306 32.172 32.500 -0.037 0.000 0.743 459 K HN 0.229 nan 8.250 nan 0.000 0.458 460 A N 1.514 124.311 122.820 -0.039 0.000 1.898 460 A HA -0.041 4.278 4.320 -0.003 0.000 0.216 460 A C 2.152 179.716 177.584 -0.033 0.000 1.181 460 A CA 1.110 53.132 52.037 -0.025 0.000 0.620 460 A CB -0.610 18.381 19.000 -0.016 0.000 0.819 460 A HN 0.270 nan 8.150 nan 0.000 0.442 461 L N 0.004 121.191 121.223 -0.061 0.000 2.079 461 L HA -0.125 4.213 4.340 -0.003 0.000 0.210 461 L C 2.425 179.236 176.870 -0.098 0.000 1.081 461 L CA 2.710 57.501 54.840 -0.083 0.000 0.752 461 L CB -0.941 41.041 42.059 -0.129 0.000 0.896 461 L HN 0.384 nan 8.230 nan 0.000 0.433 462 T N -0.887 113.605 114.554 -0.103 0.000 2.708 462 T HA -0.127 4.221 4.350 -0.003 0.000 0.266 462 T C 1.729 176.397 174.700 -0.054 0.000 1.037 462 T CA 1.375 63.412 62.100 -0.106 0.000 1.146 462 T CB -0.169 68.644 68.868 -0.093 0.000 0.865 462 T HN 0.268 nan 8.240 nan 0.000 0.435 463 E N 0.869 121.051 120.200 -0.030 0.000 2.150 463 E HA -0.040 4.308 4.350 -0.003 0.000 0.193 463 E C 2.504 179.115 176.600 0.018 0.000 0.985 463 E CA 0.919 57.317 56.400 -0.003 0.000 0.814 463 E CB -0.828 28.873 29.700 0.001 0.000 0.752 463 E HN 0.403 nan 8.360 nan 0.000 0.466 464 T N 0.648 115.212 114.554 0.017 0.000 2.746 464 T HA -0.099 4.249 4.350 -0.003 0.000 0.267 464 T C 2.013 176.759 174.700 0.078 0.000 1.039 464 T CA 1.284 63.414 62.100 0.050 0.000 1.142 464 T CB -0.158 68.730 68.868 0.033 0.000 0.866 464 T HN -0.015 nan 8.240 nan 0.000 0.444 465 V N 1.379 121.315 119.914 0.037 0.000 2.453 465 V HA -0.072 4.046 4.120 -0.003 0.000 0.247 465 V C 2.816 178.980 176.094 0.116 0.000 1.048 465 V CA 1.470 63.816 62.300 0.076 0.000 1.049 465 V CB -1.069 30.748 31.823 -0.009 0.000 0.672 465 V HN 0.501 nan 8.190 nan 0.000 0.457 466 A N 0.397 123.253 122.820 0.061 0.000 1.902 466 A HA -0.271 4.048 4.320 -0.003 0.000 0.217 466 A C 2.361 179.983 177.584 0.064 0.000 1.181 466 A CA 2.195 54.266 52.037 0.057 0.000 0.623 466 A CB -0.543 18.475 19.000 0.029 0.000 0.818 466 A HN 0.520 nan 8.150 nan 0.000 0.443 467 R N -1.969 118.575 120.500 0.073 0.000 2.070 467 R HA -0.203 4.135 4.340 -0.003 0.000 0.233 467 R C 2.086 178.438 176.300 0.088 0.000 1.137 467 R CA 2.011 58.153 56.100 0.070 0.000 0.945 467 R CB -0.672 29.673 30.300 0.076 0.000 0.845 467 R HN 0.544 nan 8.270 nan 0.000 0.430 468 Y N 1.763 122.084 120.300 0.034 0.000 2.114 468 Y HA -0.263 4.286 4.550 -0.003 0.000 0.282 468 Y C 1.748 177.671 175.900 0.038 0.000 1.165 468 Y CA 2.208 60.333 58.100 0.041 0.000 1.148 468 Y CB -0.329 38.159 38.460 0.048 0.000 0.972 468 Y HN 0.226 nan 8.280 nan 0.000 0.504 469 N N -0.514 118.202 118.700 0.025 0.000 2.223 469 N HA -0.181 4.557 4.740 -0.003 0.000 0.185 469 N C 2.148 177.605 175.510 -0.088 0.000 1.016 469 N CA 1.383 54.410 53.050 -0.038 0.000 0.863 469 N CB -0.669 37.860 38.487 0.069 0.000 0.983 469 N HN 0.443 nan 8.380 nan 0.000 0.429 470 S N 0.387 116.054 115.700 -0.056 0.000 2.406 470 S HA 0.061 4.529 4.470 -0.003 0.000 0.228 470 S C 1.887 176.431 174.600 -0.092 0.000 1.020 470 S CA 0.373 58.541 58.200 -0.053 0.000 0.965 470 S CB -0.106 63.082 63.200 -0.020 0.000 0.798 470 S HN 0.226 nan 8.310 nan 0.000 0.488 471 L N 0.832 121.965 121.223 -0.149 0.000 2.109 471 L HA 0.001 4.340 4.340 -0.003 0.000 0.207 471 L C 2.590 179.330 176.870 -0.216 0.000 1.086 471 L CA 0.803 55.541 54.840 -0.171 0.000 0.760 471 L CB -0.681 41.270 42.059 -0.180 0.000 0.910 471 L HN 0.226 nan 8.230 nan 0.000 0.437 472 V N 0.240 119.956 119.914 -0.329 0.000 2.295 472 V HA -0.289 3.829 4.120 -0.003 0.000 0.246 472 V C 2.747 178.766 176.094 -0.126 0.000 1.049 472 V CA 2.182 64.330 62.300 -0.254 0.000 1.024 472 V CB -0.576 31.085 31.823 -0.270 0.000 0.648 472 V HN 0.630 nan 8.190 nan 0.000 0.447 473 S N 1.009 116.648 115.700 -0.101 0.000 2.382 473 S HA -0.176 4.292 4.470 -0.003 0.000 0.228 473 S C 1.929 176.499 174.600 -0.050 0.000 1.027 473 S CA 1.547 59.713 58.200 -0.056 0.000 0.991 473 S CB -0.655 62.522 63.200 -0.038 0.000 0.823 473 S HN 0.727 nan 8.310 nan 0.000 0.469 474 S N 0.363 116.028 115.700 -0.059 0.000 2.593 474 S HA 0.434 4.903 4.470 -0.003 0.000 0.217 474 S C 1.576 176.148 174.600 -0.045 0.000 0.966 474 S CA 0.411 58.583 58.200 -0.045 0.000 0.914 474 S CB -0.623 62.553 63.200 -0.040 0.000 0.776 474 S HN 1.503 nan 8.310 nan 0.000 0.523 475 G N 1.561 110.327 108.800 -0.057 0.000 2.153 475 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.252 475 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.252 475 G C -0.155 174.720 174.900 -0.041 0.000 0.994 475 G CA 0.491 45.563 45.100 -0.046 0.000 0.698 475 G HN 0.978 nan 8.290 nan 0.000 0.521 476 K N 0.138 120.509 120.400 -0.049 0.000 2.588 476 K HA 0.553 4.871 4.320 -0.003 0.000 0.250 476 K C -1.636 174.942 176.600 -0.037 0.000 0.972 476 K CA -1.630 54.637 56.287 -0.034 0.000 0.821 476 K CB 1.437 33.921 32.500 -0.026 0.000 1.249 476 K HN 0.044 nan 8.250 nan 0.000 0.442 477 D N 2.972 123.363 120.400 -0.015 0.000 2.468 477 D HA 0.095 4.733 4.640 -0.003 0.000 0.218 477 D C 0.488 176.783 176.300 -0.008 0.000 1.155 477 D CA -0.215 53.790 54.000 0.008 0.000 0.924 477 D CB 0.914 41.761 40.800 0.077 0.000 1.029 477 D HN 0.604 nan 8.370 nan 0.000 0.515 478 T N -0.022 114.510 114.554 -0.035 0.000 3.085 478 T HA -0.050 4.298 4.350 -0.003 0.000 0.263 478 T C 1.022 175.648 174.700 -0.124 0.000 1.127 478 T CA 0.321 62.384 62.100 -0.062 0.000 1.103 478 T CB 0.213 69.048 68.868 -0.056 0.000 0.921 478 T HN 0.139 nan 8.240 nan 0.000 0.510 479 D N 0.909 121.217 120.400 -0.154 0.000 2.144 479 D HA 0.139 4.777 4.640 -0.003 0.000 0.207 479 D C 0.859 176.720 176.300 -0.732 0.000 0.970 479 D CA 0.928 54.682 54.000 -0.409 0.000 0.853 479 D CB -0.089 40.545 40.800 -0.275 0.000 1.007 479 D HN 0.534 nan 8.370 nan 0.000 0.469 480 F N -0.246 119.717 119.950 0.021 0.000 2.798 480 F HA 0.191 4.717 4.527 -0.003 0.000 0.328 480 F C 0.440 176.244 175.800 0.006 0.000 1.098 480 F CA -0.297 57.708 58.000 0.007 0.000 1.172 480 F CB 0.869 39.861 39.000 -0.014 0.000 1.072 480 F HN -0.326 nan 8.300 nan 0.000 0.555 481 E N 1.947 122.207 120.200 0.100 0.000 2.440 481 E HA -0.273 4.076 4.350 -0.003 0.000 0.246 481 E C 0.451 177.099 176.600 0.080 0.000 1.165 481 E CA 0.198 56.638 56.400 0.067 0.000 0.726 481 E CB -0.835 28.889 29.700 0.040 0.000 1.271 481 E HN 0.566 nan 8.360 nan 0.000 0.397 482 R N 1.287 121.854 120.500 0.111 0.000 2.480 482 R HA 0.028 4.366 4.340 -0.003 0.000 0.303 482 R C -1.166 175.172 176.300 0.062 0.000 0.985 482 R CA -0.132 56.019 56.100 0.086 0.000 1.051 482 R CB 0.590 30.963 30.300 0.123 0.000 0.935 482 R HN -0.103 nan 8.270 nan 0.000 0.410 483 P HA -0.058 nan 4.420 nan 0.000 0.236 483 P C -0.737 176.578 177.300 0.025 0.000 1.177 483 P CA 0.694 63.810 63.100 0.028 0.000 0.773 483 P CB 0.197 31.909 31.700 0.020 0.000 0.878 484 N N 0.726 119.447 118.700 0.035 0.000 2.410 484 N HA 0.271 5.009 4.740 -0.003 0.000 0.287 484 N C -1.425 174.118 175.510 0.054 0.000 1.044 484 N CA -0.443 52.627 53.050 0.033 0.000 0.881 484 N CB 1.407 39.910 38.487 0.027 0.000 1.405 484 N HN -0.125 nan 8.380 nan 0.000 0.490 485 L N 5.726 126.973 121.223 0.041 0.000 2.462 485 L HA 0.421 4.759 4.340 -0.003 0.000 0.255 485 L C -1.410 175.485 176.870 0.042 0.000 1.076 485 L CA -1.154 53.720 54.840 0.057 0.000 0.920 485 L CB 1.844 43.886 42.059 -0.028 0.000 1.214 485 L HN 0.423 nan 8.230 nan 0.000 0.472 486 P HA 0.048 nan 4.420 nan 0.000 0.221 486 P C 0.213 177.545 177.300 0.053 0.000 1.155 486 P CA 0.642 63.772 63.100 0.049 0.000 0.812 486 P CB 0.637 32.365 31.700 0.046 0.000 0.801 487 R N -0.832 119.721 120.500 0.088 0.000 2.698 487 R HA 0.663 5.002 4.340 -0.003 0.000 0.275 487 R C -1.017 175.367 176.300 0.140 0.000 1.001 487 R CA -0.783 55.375 56.100 0.096 0.000 0.896 487 R CB 2.385 32.750 30.300 0.108 0.000 1.218 487 R HN -0.071 nan 8.270 nan 0.000 0.462 488 A N 3.147 126.032 122.820 0.107 0.000 2.363 488 A HA 0.410 4.728 4.320 -0.003 0.000 0.270 488 A C -0.032 177.661 177.584 0.183 0.000 1.121 488 A CA -0.454 51.660 52.037 0.129 0.000 0.800 488 A CB 0.244 19.289 19.000 0.074 0.000 1.052 488 A HN 0.615 nan 8.150 nan 0.000 0.493 489 L N 3.386 124.760 121.223 0.251 0.000 2.389 489 L HA 0.287 4.625 4.340 -0.003 0.000 0.265 489 L C 0.809 177.845 176.870 0.278 0.000 1.167 489 L CA 0.063 55.063 54.840 0.268 0.000 1.045 489 L CB -0.727 41.511 42.059 0.300 0.000 1.351 489 L HN 1.032 nan 8.230 nan 0.000 0.419 490 N N 0.602 119.409 118.700 0.178 0.000 2.073 490 N HA 0.026 4.764 4.740 -0.003 0.000 0.227 490 N C -0.176 175.355 175.510 0.035 0.000 1.367 490 N CA -0.446 52.686 53.050 0.137 0.000 0.775 490 N CB 0.797 39.355 38.487 0.120 0.000 1.234 490 N HN 0.469 nan 8.380 nan 0.000 0.512 491 E N 1.339 121.535 120.200 -0.006 0.000 2.158 491 E HA 0.445 4.793 4.350 -0.003 0.000 0.271 491 E C 0.773 177.309 176.600 -0.107 0.000 0.911 491 E CA 0.142 56.524 56.400 -0.031 0.000 0.767 491 E CB 1.318 31.024 29.700 0.010 0.000 1.120 491 E HN 0.345 nan 8.360 nan 0.000 0.405 492 G N 4.701 113.427 108.800 -0.123 0.000 2.550 492 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.277 492 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.277 492 G C -0.072 174.620 174.900 -0.347 0.000 1.190 492 G CA 0.032 45.038 45.100 -0.157 0.000 0.971 492 G HN 0.662 nan 8.290 nan 0.000 0.559 493 N N -0.148 118.363 118.700 -0.315 0.000 2.434 493 N HA 0.614 5.352 4.740 -0.003 0.000 0.266 493 N C -0.648 174.443 175.510 -0.698 0.000 1.223 493 N CA -0.003 52.765 53.050 -0.470 0.000 0.972 493 N CB 0.551 38.828 38.487 -0.351 0.000 1.207 493 N HN 0.439 nan 8.380 nan 0.000 0.525 494 Y N -0.232 119.847 120.300 -0.369 0.000 2.487 494 Y HA 0.451 4.999 4.550 -0.003 0.000 0.337 494 Y C -0.502 174.981 175.900 -0.695 0.000 1.076 494 Y CA -0.499 57.386 58.100 -0.358 0.000 1.115 494 Y CB 1.043 39.374 38.460 -0.215 0.000 1.235 494 Y HN 0.356 nan 8.280 nan 0.000 0.468 495 Y N -0.003 120.128 120.300 -0.282 0.000 2.524 495 Y HA 0.765 5.313 4.550 -0.003 0.000 0.347 495 Y C -0.457 175.150 175.900 -0.488 0.000 1.005 495 Y CA -1.360 56.451 58.100 -0.482 0.000 1.025 495 Y CB 2.133 40.011 38.460 -0.970 0.000 1.275 495 Y HN 0.643 nan 8.280 nan 0.000 0.460 496 A N 2.888 125.650 122.820 -0.097 0.000 2.414 496 A HA 0.894 5.212 4.320 -0.003 0.000 0.306 496 A C -1.460 176.206 177.584 0.137 0.000 1.054 496 A CA -0.663 51.388 52.037 0.023 0.000 0.724 496 A CB 0.927 19.950 19.000 0.039 0.000 1.267 496 A HN 0.698 nan 8.150 nan 0.000 0.418 497 I N 1.633 122.313 120.570 0.185 0.000 2.468 497 I HA 0.244 4.413 4.170 -0.003 0.000 0.284 497 I C 0.017 176.120 176.117 -0.023 0.000 1.038 497 I CA -0.268 61.093 61.300 0.102 0.000 1.083 497 I CB 1.893 39.928 38.000 0.059 0.000 1.223 497 I HN 0.829 nan 8.210 nan 0.000 0.443 498 E N 6.178 126.285 120.200 -0.156 0.000 2.366 498 E HA 0.328 4.676 4.350 -0.003 0.000 0.266 498 E C -0.944 175.458 176.600 -0.330 0.000 1.015 498 E CA -0.267 55.799 56.400 -0.556 0.000 0.906 498 E CB 1.038 30.439 29.700 -0.498 0.000 0.979 498 E HN 0.468 nan 8.360 nan 0.000 0.443 499 V N 1.059 120.778 119.914 -0.324 0.000 2.962 499 V HA 0.809 4.928 4.120 -0.003 0.000 0.313 499 V C -0.361 175.630 176.094 -0.171 0.000 1.099 499 V CA -0.667 61.514 62.300 -0.198 0.000 0.971 499 V CB 1.962 33.700 31.823 -0.142 0.000 1.028 499 V HN 0.639 nan 8.190 nan 0.000 0.430 500 T N 3.130 117.606 114.554 -0.129 0.000 2.889 500 T HA 0.665 5.014 4.350 -0.003 0.000 0.315 500 T C -3.146 171.520 174.700 -0.057 0.000 1.291 500 T CA -1.131 60.904 62.100 -0.109 0.000 1.028 500 T CB 2.485 71.260 68.868 -0.154 0.000 1.235 500 T HN 0.727 nan 8.240 nan 0.000 0.491 501 P HA 0.537 nan 4.420 nan 0.000 0.274 501 P C -0.755 176.646 177.300 0.169 0.000 1.231 501 P CA -0.022 63.148 63.100 0.116 0.000 0.790 501 P CB 0.720 32.560 31.700 0.234 0.000 0.951 502 G N 0.030 108.977 108.800 0.246 0.000 2.718 502 G HA2 0.458 4.417 3.960 -0.003 0.000 0.295 502 G HA3 0.458 4.417 3.960 -0.003 0.000 0.295 502 G C -1.217 173.846 174.900 0.272 0.000 1.421 502 G CA -0.613 44.648 45.100 0.268 0.000 0.902 502 G HN 0.305 nan 8.290 nan 0.000 0.501 503 V N 1.079 121.135 119.914 0.236 0.000 2.540 503 V HA 0.183 4.302 4.120 -0.003 0.000 0.297 503 V C 0.960 177.177 176.094 0.205 0.000 1.024 503 V CA 0.681 63.071 62.300 0.149 0.000 1.105 503 V CB 0.941 32.806 31.823 0.069 0.000 0.938 503 V HN 1.007 nan 8.190 nan 0.000 0.482 504 H N 2.685 121.801 119.070 0.077 0.000 2.348 504 H HA 0.313 4.867 4.556 -0.003 0.000 0.233 504 H C 0.256 175.631 175.328 0.079 0.000 0.889 504 H CA 0.694 56.807 56.048 0.109 0.000 1.034 504 H CB 0.614 30.516 29.762 0.233 0.000 1.393 504 H HN 0.790 nan 8.280 nan 0.000 0.422 505 H N -0.323 118.678 119.070 -0.116 0.000 2.894 505 H HA 0.431 4.985 4.556 -0.003 0.000 0.367 505 H C -1.232 173.950 175.328 -0.244 0.000 1.144 505 H CA -0.308 55.592 56.048 -0.248 0.000 1.180 505 H CB 1.461 31.064 29.762 -0.266 0.000 1.758 505 H HN 0.227 nan 8.280 nan 0.000 0.541 506 T N 3.508 117.722 114.554 -0.565 0.000 2.853 506 T HA 0.189 4.537 4.350 -0.003 0.000 0.317 506 T C 0.927 175.511 174.700 -0.193 0.000 1.059 506 T CA -0.833 60.983 62.100 -0.473 0.000 0.954 506 T CB 0.621 68.859 68.868 -1.050 0.000 0.994 506 T HN 0.527 nan 8.240 nan 0.000 0.479 507 M N 2.643 122.293 119.600 0.082 0.000 2.374 507 M HA 0.198 4.677 4.480 -0.003 0.000 0.264 507 M C 1.612 178.010 176.300 0.164 0.000 1.067 507 M CA 0.710 56.131 55.300 0.201 0.000 1.103 507 M CB -0.436 32.286 32.600 0.203 0.000 1.402 507 M HN 0.835 nan 8.290 nan 0.000 0.444 508 G N -1.180 107.719 108.800 0.165 0.000 2.557 508 G HA2 0.601 4.559 3.960 -0.003 0.000 0.292 508 G HA3 0.601 4.559 3.960 -0.003 0.000 0.292 508 G C 0.033 175.017 174.900 0.140 0.000 1.237 508 G CA -0.113 45.084 45.100 0.161 0.000 0.978 508 G HN 0.522 nan 8.290 nan 0.000 0.498 509 G N -2.396 106.459 108.800 0.092 0.000 2.367 509 G HA2 0.421 4.379 3.960 -0.003 0.000 0.272 509 G HA3 0.421 4.379 3.960 -0.003 0.000 0.272 509 G C -1.032 173.875 174.900 0.012 0.000 1.271 509 G CA -0.102 45.036 45.100 0.063 0.000 0.893 509 G HN 1.093 nan 8.290 nan 0.000 0.485 510 V N 1.427 121.337 119.914 -0.006 0.000 2.655 510 V HA 0.327 4.446 4.120 -0.003 0.000 0.300 510 V C 1.157 177.228 176.094 -0.038 0.000 1.044 510 V CA 0.211 62.495 62.300 -0.026 0.000 1.095 510 V CB 1.260 33.066 31.823 -0.030 0.000 0.952 510 V HN 0.706 nan 8.190 nan 0.000 0.485 511 M N 6.300 125.877 119.600 -0.039 0.000 2.188 511 M HA 0.455 4.933 4.480 -0.003 0.000 0.354 511 M C -0.500 175.769 176.300 -0.052 0.000 1.342 511 M CA 0.067 55.342 55.300 -0.043 0.000 1.117 511 M CB 0.167 32.746 32.600 -0.034 0.000 1.670 511 M HN 0.732 nan 8.290 nan 0.000 0.466 512 I N 1.206 121.740 120.570 -0.060 0.000 2.785 512 I HA 0.636 4.805 4.170 -0.003 0.000 0.302 512 I C -0.783 175.319 176.117 -0.025 0.000 1.069 512 I CA -1.150 60.121 61.300 -0.049 0.000 1.045 512 I CB 1.844 39.813 38.000 -0.052 0.000 1.236 512 I HN 0.550 nan 8.210 nan 0.000 0.429 513 D N 1.055 121.456 120.400 0.001 0.000 2.478 513 D HA 0.191 4.830 4.640 -0.003 0.000 0.274 513 D C 1.172 177.520 176.300 0.079 0.000 1.234 513 D CA 0.002 54.018 54.000 0.028 0.000 1.069 513 D CB 0.133 40.947 40.800 0.023 0.000 1.113 513 D HN 0.754 nan 8.370 nan 0.000 0.571 514 T N -3.610 110.998 114.554 0.090 0.000 3.113 514 T HA -0.019 4.330 4.350 -0.003 0.000 0.263 514 T C 1.010 175.785 174.700 0.125 0.000 1.143 514 T CA 0.324 62.498 62.100 0.124 0.000 1.090 514 T CB -0.167 68.748 68.868 0.079 0.000 0.922 514 T HN 0.148 nan 8.240 nan 0.000 0.521 515 K N 1.019 121.493 120.400 0.124 0.000 2.410 515 K HA 0.598 4.917 4.320 -0.003 0.000 0.200 515 K C 1.255 177.990 176.600 0.224 0.000 1.023 515 K CA 0.306 56.681 56.287 0.147 0.000 1.149 515 K CB -0.233 32.350 32.500 0.138 0.000 0.859 515 K HN 0.465 nan 8.250 nan 0.000 0.514 516 A N 0.940 123.899 122.820 0.232 0.000 2.861 516 A HA -0.251 4.067 4.320 -0.003 0.000 0.261 516 A C -0.168 177.547 177.584 0.218 0.000 1.351 516 A CA 1.075 53.266 52.037 0.257 0.000 0.904 516 A CB -2.053 17.136 19.000 0.315 0.000 1.076 516 A HN 0.475 nan 8.150 nan 0.000 0.729 517 E N -0.166 120.074 120.200 0.067 0.000 2.289 517 E HA 0.420 4.769 4.350 -0.003 0.000 0.278 517 E C 0.131 176.634 176.600 -0.161 0.000 1.032 517 E CA -0.537 55.739 56.400 -0.207 0.000 0.854 517 E CB 1.391 30.983 29.700 -0.181 0.000 1.046 517 E HN 0.295 nan 8.360 nan 0.000 0.409 518 V N 4.828 124.608 119.914 -0.223 0.000 2.572 518 V HA 0.049 4.167 4.120 -0.003 0.000 0.291 518 V C 0.316 176.333 176.094 -0.129 0.000 1.039 518 V CA 0.585 62.798 62.300 -0.145 0.000 1.055 518 V CB 0.390 32.130 31.823 -0.138 0.000 0.969 518 V HN 0.657 nan 8.190 nan 0.000 0.482 519 M N 4.547 124.095 119.600 -0.086 0.000 2.528 519 M HA 0.442 4.920 4.480 -0.003 0.000 0.321 519 M C -0.033 176.233 176.300 -0.056 0.000 1.153 519 M CA -0.754 54.505 55.300 -0.069 0.000 0.951 519 M CB 2.025 34.595 32.600 -0.050 0.000 1.705 519 M HN 0.833 nan 8.290 nan 0.000 0.451 520 N N 1.288 119.958 118.700 -0.050 0.000 2.418 520 N HA 0.396 5.134 4.740 -0.003 0.000 0.283 520 N C 0.631 176.121 175.510 -0.033 0.000 1.267 520 N CA -0.213 52.812 53.050 -0.042 0.000 0.975 520 N CB 0.057 38.521 38.487 -0.039 0.000 1.167 520 N HN 0.695 nan 8.380 nan 0.000 0.581 521 A N -0.532 122.270 122.820 -0.030 0.000 1.978 521 A HA -0.144 4.174 4.320 -0.003 0.000 0.220 521 A C 1.446 179.017 177.584 -0.021 0.000 1.170 521 A CA 1.459 53.481 52.037 -0.025 0.000 0.636 521 A CB -0.606 18.379 19.000 -0.025 0.000 0.810 521 A HN 0.611 nan 8.150 nan 0.000 0.448 522 K N -0.198 120.190 120.400 -0.020 0.000 2.505 522 K HA 0.124 4.442 4.320 -0.003 0.000 0.192 522 K C 0.123 176.713 176.600 -0.016 0.000 1.025 522 K CA 0.226 56.503 56.287 -0.016 0.000 1.086 522 K CB -0.198 32.293 32.500 -0.015 0.000 0.840 522 K HN 0.553 nan 8.250 nan 0.000 0.514 523 K N 0.394 120.783 120.400 -0.019 0.000 3.129 523 K HA -0.244 4.074 4.320 -0.003 0.000 0.273 523 K C -0.876 175.712 176.600 -0.020 0.000 1.123 523 K CA 0.621 56.897 56.287 -0.018 0.000 0.800 523 K CB -1.730 30.763 32.500 -0.012 0.000 1.238 523 K HN 0.387 nan 8.250 nan 0.000 0.492 524 Q N 0.473 120.258 119.800 -0.025 0.000 2.256 524 Q HA 0.457 4.795 4.340 -0.003 0.000 0.257 524 Q C 0.141 176.115 176.000 -0.043 0.000 0.936 524 Q CA -0.907 54.880 55.803 -0.027 0.000 0.903 524 Q CB 2.229 30.954 28.738 -0.022 0.000 1.263 524 Q HN -0.010 nan 8.270 nan 0.000 0.440 525 V N 2.907 122.793 119.914 -0.048 0.000 2.763 525 V HA -0.015 4.103 4.120 -0.003 0.000 0.306 525 V C 0.103 176.143 176.094 -0.091 0.000 1.059 525 V CA 0.073 62.324 62.300 -0.082 0.000 1.138 525 V CB 0.330 32.105 31.823 -0.080 0.000 0.940 525 V HN 0.657 nan 8.190 nan 0.000 0.489 526 I N 6.463 126.953 120.570 -0.133 0.000 2.307 526 I HA 0.538 4.706 4.170 -0.003 0.000 0.289 526 I C -2.489 173.512 176.117 -0.194 0.000 1.021 526 I CA -2.438 58.787 61.300 -0.125 0.000 1.224 526 I CB 1.382 39.322 38.000 -0.100 0.000 1.376 526 I HN 0.378 nan 8.210 nan 0.000 0.470 527 P HA 0.274 nan 4.420 nan 0.000 0.267 527 P C 0.838 177.966 177.300 -0.286 0.000 1.205 527 P CA 0.734 63.724 63.100 -0.184 0.000 0.765 527 P CB 0.775 32.516 31.700 0.069 0.000 0.828 528 G N 1.647 109.983 108.800 -0.774 0.000 2.217 528 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.246 528 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.246 528 G C -0.362 174.361 174.900 -0.295 0.000 0.990 528 G CA -0.070 44.742 45.100 -0.481 0.000 0.627 528 G HN 0.596 nan 8.290 nan 0.000 0.522 529 L N 1.086 122.031 121.223 -0.463 0.000 2.296 529 L HA 0.852 5.191 4.340 -0.003 0.000 0.286 529 L C -0.618 175.916 176.870 -0.560 0.000 1.023 529 L CA -1.630 53.020 54.840 -0.316 0.000 0.812 529 L CB 0.837 42.778 42.059 -0.197 0.000 1.223 529 L HN 0.142 nan 8.230 nan 0.000 0.421 530 Y N 2.557 122.821 120.300 -0.060 0.000 2.598 530 Y HA 0.834 5.382 4.550 -0.003 0.000 0.340 530 Y C 0.585 176.475 175.900 -0.018 0.000 1.038 530 Y CA -0.617 57.461 58.100 -0.038 0.000 1.100 530 Y CB 2.475 40.922 38.460 -0.022 0.000 1.281 530 Y HN 0.643 nan 8.280 nan 0.000 0.488 531 G N 0.078 108.957 108.800 0.132 0.000 2.638 531 G HA2 0.745 4.704 3.960 -0.003 0.000 0.302 531 G HA3 0.745 4.704 3.960 -0.003 0.000 0.302 531 G C -1.942 173.008 174.900 0.082 0.000 1.365 531 G CA -0.791 44.352 45.100 0.073 0.000 0.987 531 G HN 0.811 nan 8.290 nan 0.000 0.495 532 A N 0.380 123.243 122.820 0.072 0.000 2.517 532 A HA 1.060 5.378 4.320 -0.003 0.000 0.297 532 A C 0.357 177.985 177.584 0.074 0.000 1.050 532 A CA 0.454 52.544 52.037 0.090 0.000 0.694 532 A CB 1.297 20.393 19.000 0.159 0.000 1.277 532 A HN 2.731 nan 8.150 nan 0.000 0.400 533 G N 0.801 109.639 108.800 0.064 0.000 2.512 533 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.210 533 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.210 533 G C 0.681 175.609 174.900 0.046 0.000 1.295 533 G CA 0.615 45.768 45.100 0.088 0.000 0.934 533 G HN 1.289 nan 8.290 nan 0.000 0.554 534 E N -0.777 119.447 120.200 0.040 0.000 2.267 534 E HA -0.063 4.286 4.350 -0.003 0.000 0.197 534 E C 2.491 179.062 176.600 -0.050 0.000 0.998 534 E CA 1.633 58.002 56.400 -0.052 0.000 0.830 534 E CB -0.114 29.462 29.700 -0.206 0.000 0.751 534 E HN 0.763 nan 8.360 nan 0.000 0.491 535 V N 1.042 120.949 119.914 -0.010 0.000 2.720 535 V HA -0.123 3.995 4.120 -0.003 0.000 0.256 535 V C 1.162 177.257 176.094 0.003 0.000 1.082 535 V CA 1.641 63.947 62.300 0.010 0.000 1.101 535 V CB -0.481 31.352 31.823 0.017 0.000 0.693 535 V HN 0.460 nan 8.190 nan 0.000 0.479 536 T N -1.404 113.136 114.554 -0.025 0.000 2.899 536 T HA 0.641 4.989 4.350 -0.003 0.000 0.284 536 T C 0.113 174.792 174.700 -0.035 0.000 1.004 536 T CA 0.021 62.087 62.100 -0.056 0.000 1.043 536 T CB 1.525 70.303 68.868 -0.148 0.000 1.013 536 T HN 0.446 nan 8.240 nan 0.000 0.518 537 G N -1.568 107.211 108.800 -0.036 0.000 2.511 537 G HA2 0.613 4.572 3.960 -0.003 0.000 0.318 537 G HA3 0.613 4.572 3.960 -0.003 0.000 0.318 537 G C 0.657 175.524 174.900 -0.054 0.000 1.210 537 G CA -0.467 44.632 45.100 -0.001 0.000 0.969 537 G HN 1.784 nan 8.290 nan 0.000 0.484 538 G N -1.416 107.360 108.800 -0.041 0.000 2.259 538 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.217 538 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.217 538 G C 1.253 176.063 174.900 -0.149 0.000 1.001 538 G CA 0.773 45.827 45.100 -0.076 0.000 0.627 538 G HN 1.190 nan 8.290 nan 0.000 0.501 539 V N 0.253 120.014 119.914 -0.256 0.000 2.407 539 V HA 0.044 4.162 4.120 -0.003 0.000 0.245 539 V C 1.947 177.738 176.094 -0.504 0.000 1.041 539 V CA 2.559 64.596 62.300 -0.439 0.000 1.040 539 V CB -0.483 30.901 31.823 -0.732 0.000 0.671 539 V HN 0.587 nan 8.190 nan 0.000 0.455 540 H N -0.775 118.252 119.070 -0.072 0.000 2.652 540 H HA 0.477 5.031 4.556 -0.003 0.000 0.274 540 H C 1.487 176.734 175.328 -0.136 0.000 1.021 540 H CA 0.396 56.384 56.048 -0.100 0.000 1.187 540 H CB 0.458 30.164 29.762 -0.093 0.000 1.505 540 H HN 0.493 nan 8.280 nan 0.000 0.530 541 G N 1.384 110.144 108.800 -0.067 0.000 2.583 541 G HA2 -0.417 3.541 3.960 -0.003 0.000 0.292 541 G HA3 -0.417 3.541 3.960 -0.003 0.000 0.292 541 G C 1.190 175.879 174.900 -0.352 0.000 1.203 541 G CA 0.414 45.405 45.100 -0.181 0.000 0.987 541 G HN 0.531 nan 8.290 nan 0.000 0.554 542 A N 0.118 122.593 122.820 -0.575 0.000 2.251 542 A HA 0.552 4.870 4.320 -0.003 0.000 0.209 542 A C 0.783 178.185 177.584 -0.304 0.000 1.187 542 A CA 1.666 53.197 52.037 -0.844 0.000 0.823 542 A CB -0.356 18.160 19.000 -0.806 0.000 0.846 542 A HN 1.909 nan 8.150 nan 0.000 0.486 543 N N -1.138 117.446 118.700 -0.194 0.000 3.270 543 N HA 0.125 4.863 4.740 -0.003 0.000 0.227 543 N C -1.097 174.321 175.510 -0.154 0.000 1.071 543 N CA -0.393 52.574 53.050 -0.139 0.000 1.073 543 N CB 0.790 39.213 38.487 -0.106 0.000 1.633 543 N HN 0.236 nan 8.380 nan 0.000 0.664 544 R N 3.561 123.911 120.500 -0.249 0.000 2.441 544 R HA 0.481 4.820 4.340 -0.003 0.000 0.284 544 R C -0.470 175.606 176.300 -0.373 0.000 1.070 544 R CA -0.450 55.438 56.100 -0.353 0.000 1.047 544 R CB 0.604 30.470 30.300 -0.722 0.000 1.016 544 R HN 0.554 nan 8.270 nan 0.000 0.477 545 L N 2.880 123.962 121.223 -0.236 0.000 2.350 545 L HA 0.296 4.634 4.340 -0.003 0.000 0.275 545 L C 0.978 177.753 176.870 -0.160 0.000 1.099 545 L CA -0.527 54.223 54.840 -0.150 0.000 0.808 545 L CB 1.354 43.385 42.059 -0.048 0.000 1.149 545 L HN 0.832 nan 8.230 nan 0.000 0.442 546 G N 0.841 109.623 108.800 -0.029 0.000 2.305 546 G HA2 0.336 4.294 3.960 -0.003 0.000 0.243 546 G HA3 0.336 4.294 3.960 -0.003 0.000 0.243 546 G C 0.954 175.884 174.900 0.051 0.000 1.288 546 G CA 0.497 45.640 45.100 0.071 0.000 0.901 546 G HN 1.054 nan 8.290 nan 0.000 0.516 547 G N 2.287 111.118 108.800 0.052 0.000 2.225 547 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.254 547 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.254 547 G C 1.201 176.135 174.900 0.056 0.000 0.988 547 G CA 0.613 45.756 45.100 0.072 0.000 0.625 547 G HN 0.665 nan 8.290 nan 0.000 0.527 548 N N 0.660 119.359 118.700 -0.001 0.000 2.422 548 N HA 0.343 5.081 4.740 -0.003 0.000 0.181 548 N C 2.315 177.871 175.510 0.077 0.000 1.080 548 N CA 1.376 54.464 53.050 0.063 0.000 0.893 548 N CB -0.218 38.325 38.487 0.094 0.000 0.973 548 N HN 0.693 nan 8.380 nan 0.000 0.456 549 A N 0.762 123.536 122.820 -0.077 0.000 1.929 549 A HA 0.002 4.320 4.320 -0.003 0.000 0.216 549 A C 1.972 179.626 177.584 0.118 0.000 1.176 549 A CA 0.650 52.674 52.037 -0.021 0.000 0.628 549 A CB -0.223 18.715 19.000 -0.103 0.000 0.816 549 A HN 0.089 nan 8.150 nan 0.000 0.444 550 I N -0.297 120.337 120.570 0.106 0.000 2.252 550 I HA -0.153 4.015 4.170 -0.003 0.000 0.245 550 I C 2.697 178.907 176.117 0.156 0.000 1.102 550 I CA 1.704 63.085 61.300 0.135 0.000 1.385 550 I CB -1.371 36.705 38.000 0.126 0.000 1.064 550 I HN 0.376 nan 8.210 nan 0.000 0.414 551 S N 0.881 116.672 115.700 0.151 0.000 2.365 551 S HA -0.278 4.190 4.470 -0.003 0.000 0.225 551 S C 1.892 176.609 174.600 0.195 0.000 1.039 551 S CA 2.268 60.561 58.200 0.155 0.000 1.033 551 S CB -0.316 62.970 63.200 0.145 0.000 0.887 551 S HN 0.537 nan 8.310 nan 0.000 0.447 552 D N 1.439 121.998 120.400 0.265 0.000 2.104 552 D HA -0.142 4.496 4.640 -0.003 0.000 0.194 552 D C 1.995 178.514 176.300 0.365 0.000 0.994 552 D CA 1.922 56.152 54.000 0.383 0.000 0.830 552 D CB -0.646 40.410 40.800 0.427 0.000 0.959 552 D HN 0.686 nan 8.370 nan 0.000 0.452 553 I N -1.908 118.823 120.570 0.268 0.000 2.394 553 I HA -0.155 4.013 4.170 -0.003 0.000 0.251 553 I C 1.913 178.168 176.117 0.230 0.000 1.136 553 I CA 0.667 62.110 61.300 0.237 0.000 1.425 553 I CB -0.366 37.749 38.000 0.193 0.000 1.079 553 I HN -0.069 nan 8.210 nan 0.000 0.425 554 I N 1.814 122.514 120.570 0.216 0.000 2.193 554 I HA -0.168 4.000 4.170 -0.003 0.000 0.240 554 I C 2.689 178.880 176.117 0.124 0.000 1.084 554 I CA 1.575 63.012 61.300 0.229 0.000 1.365 554 I CB -1.783 36.370 38.000 0.254 0.000 1.064 554 I HN 0.272 nan 8.210 nan 0.000 0.410 555 T N 1.486 116.079 114.554 0.065 0.000 2.622 555 T HA -0.178 4.170 4.350 -0.003 0.000 0.266 555 T C 1.801 176.377 174.700 -0.206 0.000 1.047 555 T CA 1.780 63.809 62.100 -0.118 0.000 1.159 555 T CB -0.413 68.335 68.868 -0.200 0.000 0.863 555 T HN 0.111 nan 8.240 nan 0.000 0.422 556 F N 1.030 120.980 119.950 0.001 0.000 2.325 556 F HA 0.178 4.703 4.527 -0.002 0.000 0.299 556 F C 2.555 178.362 175.800 0.011 0.000 1.090 556 F CA 0.523 58.519 58.000 -0.008 0.000 1.392 556 F CB -0.839 38.163 39.000 0.003 0.000 1.053 556 F HN 0.217 nan 8.300 nan 0.000 0.521 557 G N -0.054 108.859 108.800 0.188 0.000 2.421 557 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.216 557 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.216 557 G C 1.780 176.712 174.900 0.053 0.000 1.171 557 G CA 0.722 45.906 45.100 0.141 0.000 0.775 557 G HN 0.239 nan 8.290 nan 0.000 0.543 558 R N -0.284 120.190 120.500 -0.043 0.000 2.081 558 R HA -0.042 4.296 4.340 -0.003 0.000 0.235 558 R C 2.505 178.692 176.300 -0.188 0.000 1.131 558 R CA 1.509 57.464 56.100 -0.241 0.000 0.960 558 R CB -0.421 29.480 30.300 -0.665 0.000 0.856 558 R HN 0.349 nan 8.270 nan 0.000 0.436 559 L N 0.710 121.849 121.223 -0.140 0.000 2.012 559 L HA -0.087 4.251 4.340 -0.003 0.000 0.210 559 L C 2.219 179.049 176.870 -0.067 0.000 1.073 559 L CA 2.298 57.083 54.840 -0.092 0.000 0.748 559 L CB -0.748 41.251 42.059 -0.099 0.000 0.891 559 L HN 0.236 nan 8.230 nan 0.000 0.431 560 A N -0.558 122.243 122.820 -0.031 0.000 1.930 560 A HA 0.025 4.343 4.320 -0.003 0.000 0.217 560 A C 2.327 179.766 177.584 -0.242 0.000 1.175 560 A CA 1.301 53.276 52.037 -0.104 0.000 0.627 560 A CB -1.520 17.496 19.000 0.026 0.000 0.815 560 A HN 0.546 nan 8.150 nan 0.000 0.443 561 G N -0.319 108.409 108.800 -0.120 0.000 2.418 561 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.217 561 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.217 561 G C 1.430 176.255 174.900 -0.124 0.000 1.158 561 G CA 0.958 45.997 45.100 -0.102 0.000 0.771 561 G HN 0.647 nan 8.290 nan 0.000 0.545 562 E N 0.273 120.405 120.200 -0.113 0.000 2.072 562 E HA -0.091 4.257 4.350 -0.003 0.000 0.191 562 E C 2.478 179.025 176.600 -0.089 0.000 0.985 562 E CA 0.821 57.170 56.400 -0.086 0.000 0.801 562 E CB -0.031 29.619 29.700 -0.084 0.000 0.750 562 E HN 0.337 nan 8.360 nan 0.000 0.452 563 E N 0.649 120.771 120.200 -0.131 0.000 2.110 563 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 563 E C 2.062 178.552 176.600 -0.183 0.000 0.988 563 E CA 0.955 57.295 56.400 -0.100 0.000 0.804 563 E CB -0.184 29.487 29.700 -0.048 0.000 0.745 563 E HN 0.223 nan 8.360 nan 0.000 0.458 564 A N 1.581 124.100 122.820 -0.501 0.000 1.902 564 A HA -0.067 4.252 4.320 -0.003 0.000 0.217 564 A C 2.444 180.027 177.584 -0.001 0.000 1.181 564 A CA 1.982 53.791 52.037 -0.382 0.000 0.623 564 A CB -0.569 18.150 19.000 -0.469 0.000 0.818 564 A HN 0.267 nan 8.150 nan 0.000 0.443 565 A N -0.160 122.643 122.820 -0.029 0.000 1.902 565 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 565 A C 2.113 179.728 177.584 0.051 0.000 1.181 565 A CA 1.911 53.963 52.037 0.025 0.000 0.623 565 A CB -0.431 18.571 19.000 0.004 0.000 0.818 565 A HN 0.547 nan 8.150 nan 0.000 0.443 566 K N -1.770 118.662 120.400 0.053 0.000 2.057 566 K HA -0.145 4.173 4.320 -0.003 0.000 0.206 566 K C 1.970 178.628 176.600 0.096 0.000 1.050 566 K CA 1.623 57.949 56.287 0.064 0.000 0.935 566 K CB -0.394 32.144 32.500 0.063 0.000 0.715 566 K HN 0.619 nan 8.250 nan 0.000 0.439 567 Y N 1.350 121.680 120.300 0.050 0.000 2.165 567 Y HA -0.271 4.278 4.550 -0.003 0.000 0.286 567 Y C 0.819 176.762 175.900 0.072 0.000 1.155 567 Y CA 1.492 59.646 58.100 0.090 0.000 1.164 567 Y CB 0.244 38.814 38.460 0.183 0.000 0.978 567 Y HN 0.153 nan 8.280 nan 0.000 0.513 568 S N 0.000 115.764 115.700 0.106 0.000 2.498 568 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 568 S CA 0.000 58.224 58.200 0.040 0.000 1.107 568 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517