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 1jry_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 TKDKASAAIL 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 0.000 177.750 177.584 0.277 0.000 1.274 1 A CA 0.000 52.183 52.037 0.243 0.000 0.836 1 A CB 0.000 19.156 19.000 0.260 0.000 0.831 2 D N 0.169 120.655 120.400 0.143 0.000 2.327 2 D HA 0.097 4.735 4.640 -0.003 0.000 0.205 2 D C 0.226 176.558 176.300 0.053 0.000 0.989 2 D CA 1.704 55.790 54.000 0.145 0.000 0.873 2 D CB 0.220 41.077 40.800 0.095 0.000 0.955 2 D HN 0.708 nan 8.370 nan 0.000 0.515 3 N N -1.280 117.281 118.700 -0.231 0.000 2.825 3 N HA 0.113 4.850 4.740 -0.003 0.000 0.253 3 N C 0.233 175.217 175.510 -0.875 0.000 1.426 3 N CA -0.725 52.038 53.050 -0.478 0.000 0.851 3 N CB 1.008 39.416 38.487 -0.132 0.000 1.470 3 N HN -0.264 nan 8.380 nan 0.000 0.517 4 L N -0.342 120.428 121.223 -0.755 0.000 2.042 4 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 4 L C 2.149 179.003 176.870 -0.026 0.000 1.076 4 L CA 2.251 56.861 54.840 -0.383 0.000 0.749 4 L CB -0.697 41.333 42.059 -0.049 0.000 0.893 4 L HN 0.879 nan 8.230 nan 0.000 0.432 5 A N -0.420 122.302 122.820 -0.164 0.000 1.865 5 A HA -0.308 4.010 4.320 -0.003 0.000 0.217 5 A C 2.160 179.762 177.584 0.029 0.000 1.191 5 A CA 2.005 53.954 52.037 -0.146 0.000 0.623 5 A CB -0.679 17.980 19.000 -0.568 0.000 0.826 5 A HN 0.540 nan 8.150 nan 0.000 0.444 6 E N -1.308 118.891 120.200 -0.002 0.000 2.058 6 E HA -0.241 4.107 4.350 -0.003 0.000 0.194 6 E C 1.787 178.425 176.600 0.062 0.000 0.997 6 E CA 1.540 57.963 56.400 0.038 0.000 0.801 6 E CB -0.286 29.427 29.700 0.022 0.000 0.746 6 E HN 0.628 nan 8.360 nan 0.000 0.450 7 F N 0.599 120.490 119.950 -0.098 0.000 2.126 7 F HA -0.221 4.304 4.527 -0.003 0.000 0.299 7 F C 1.941 177.693 175.800 -0.081 0.000 1.096 7 F CA 2.168 60.126 58.000 -0.071 0.000 1.255 7 F CB -0.205 38.755 39.000 -0.067 0.000 0.997 7 F HN 0.125 nan 8.300 nan 0.000 0.479 8 H N -0.786 118.328 119.070 0.073 0.000 2.403 8 H HA -0.051 4.503 4.556 -0.003 0.000 0.298 8 H C 2.336 177.619 175.328 -0.075 0.000 1.059 8 H CA 1.820 57.862 56.048 -0.010 0.000 1.363 8 H CB -0.503 29.300 29.762 0.070 0.000 1.410 8 H HN 0.269 nan 8.280 nan 0.000 0.528 9 V N -0.763 119.202 119.914 0.085 0.000 3.078 9 V HA -0.198 3.920 4.120 -0.003 0.000 0.265 9 V C 1.526 177.607 176.094 -0.022 0.000 1.122 9 V CA 1.281 63.605 62.300 0.041 0.000 1.141 9 V CB -0.485 31.376 31.823 0.062 0.000 0.735 9 V HN 0.388 nan 8.190 nan 0.000 0.498 10 Q N 1.006 120.749 119.800 -0.094 0.000 2.226 10 Q HA -0.065 4.273 4.340 -0.003 0.000 0.204 10 Q C 1.348 177.281 176.000 -0.110 0.000 0.975 10 Q CA 1.648 57.378 55.803 -0.122 0.000 0.866 10 Q CB -0.148 28.456 28.738 -0.224 0.000 0.915 10 Q HN 0.729 nan 8.270 nan 0.000 0.440 11 N N -0.290 118.342 118.700 -0.113 0.000 2.160 11 N HA 0.053 4.791 4.740 -0.003 0.000 0.226 11 N C -0.680 174.813 175.510 -0.028 0.000 1.256 11 N CA 0.164 53.166 53.050 -0.079 0.000 0.890 11 N CB 1.043 39.459 38.487 -0.118 0.000 1.116 11 N HN 0.326 nan 8.380 nan 0.000 0.517 12 Q N -0.771 119.029 119.800 0.001 0.000 2.482 12 Q HA 0.391 4.729 4.340 -0.003 0.000 0.286 12 Q C -1.294 174.730 176.000 0.040 0.000 1.007 12 Q CA -0.750 55.069 55.803 0.027 0.000 0.801 12 Q CB 1.785 30.553 28.738 0.050 0.000 1.455 12 Q HN -0.233 nan 8.270 nan 0.000 0.398 13 E N 0.242 120.468 120.200 0.042 0.000 2.312 13 E HA 0.192 4.540 4.350 -0.003 0.000 0.259 13 E C 0.773 177.422 176.600 0.082 0.000 1.122 13 E CA -0.127 56.305 56.400 0.053 0.000 0.922 13 E CB 1.214 30.940 29.700 0.043 0.000 1.109 13 E HN 0.830 nan 8.360 nan 0.000 0.442 14 C N 0.887 120.246 119.300 0.098 0.000 2.401 14 C HA -0.178 4.280 4.460 -0.003 0.000 0.276 14 C C 1.772 176.880 174.990 0.197 0.000 1.233 14 C CA 1.004 60.121 59.018 0.165 0.000 1.753 14 C CB -0.951 26.859 27.740 0.116 0.000 2.029 14 C HN 0.721 nan 8.230 nan 0.000 0.478 15 D N 1.965 122.442 120.400 0.129 0.000 2.265 15 D HA -0.141 4.497 4.640 -0.003 0.000 0.208 15 D C 1.994 178.370 176.300 0.128 0.000 0.977 15 D CA 1.671 55.748 54.000 0.127 0.000 0.871 15 D CB -0.731 40.116 40.800 0.079 0.000 0.925 15 D HN 0.683 nan 8.370 nan 0.000 0.485 16 S N -0.135 115.619 115.700 0.090 0.000 2.423 16 S HA -0.109 4.359 4.470 -0.003 0.000 0.231 16 S C 2.099 176.720 174.600 0.033 0.000 1.014 16 S CA 0.680 58.912 58.200 0.053 0.000 0.965 16 S CB -0.494 62.724 63.200 0.030 0.000 0.785 16 S HN 0.384 nan 8.310 nan 0.000 0.495 17 C N 0.428 119.743 119.300 0.026 0.000 2.935 17 C HA 0.431 4.889 4.460 -0.003 0.000 0.308 17 C C 0.957 175.920 174.990 -0.046 0.000 1.263 17 C CA -0.545 58.428 59.018 -0.076 0.000 1.738 17 C CB -0.824 26.776 27.740 -0.234 0.000 2.237 17 C HN 0.583 nan 8.230 nan 0.000 0.600 18 H N 0.938 120.106 119.070 0.162 0.000 2.595 18 H HA 0.315 4.869 4.556 -0.004 0.000 0.346 18 H C 0.298 175.643 175.328 0.028 0.000 1.181 18 H CA 0.370 56.494 56.048 0.126 0.000 1.242 18 H CB 1.290 31.080 29.762 0.047 0.000 1.652 18 H HN 0.240 nan 8.280 nan 0.000 0.548 19 T N -0.544 113.920 114.554 -0.149 0.000 2.795 19 T HA 0.009 4.357 4.350 -0.003 0.000 0.314 19 T C -1.631 172.957 174.700 -0.187 0.000 1.069 19 T CA -1.193 60.565 62.100 -0.571 0.000 1.071 19 T CB 0.483 69.030 68.868 -0.535 0.000 0.988 19 T HN 0.288 nan 8.240 nan 0.000 0.543 20 P HA -0.123 nan 4.420 nan 0.000 0.216 20 P C 1.358 178.622 177.300 -0.059 0.000 1.153 20 P CA 1.170 64.232 63.100 -0.064 0.000 0.858 20 P CB -0.002 31.665 31.700 -0.054 0.000 0.789 21 D N -1.691 118.660 120.400 -0.081 0.000 2.234 21 D HA -0.078 4.560 4.640 -0.003 0.000 0.205 21 D C 1.535 177.792 176.300 -0.072 0.000 0.962 21 D CA 1.606 55.567 54.000 -0.065 0.000 0.855 21 D CB -0.094 40.668 40.800 -0.062 0.000 0.951 21 D HN 0.205 nan 8.370 nan 0.000 0.500 22 G N 1.201 109.952 108.800 -0.082 0.000 2.259 22 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.217 22 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.217 22 G C 0.210 175.057 174.900 -0.088 0.000 1.001 22 G CA 0.375 45.407 45.100 -0.113 0.000 0.627 22 G HN 0.543 nan 8.290 nan 0.000 0.501 23 E N 2.877 123.044 120.200 -0.056 0.000 2.415 23 E HA 0.285 4.633 4.350 -0.003 0.000 0.262 23 E C 0.562 177.176 176.600 0.024 0.000 1.038 23 E CA -0.408 55.980 56.400 -0.019 0.000 0.921 23 E CB 0.405 30.093 29.700 -0.020 0.000 0.950 23 E HN 0.536 nan 8.360 nan 0.000 0.438 24 L N 3.315 124.574 121.223 0.061 0.000 2.499 24 L HA -0.090 4.248 4.340 -0.003 0.000 0.273 24 L C 2.011 178.903 176.870 0.037 0.000 1.195 24 L CA 0.340 55.225 54.840 0.075 0.000 0.882 24 L CB 0.257 42.363 42.059 0.079 0.000 1.133 24 L HN 0.786 nan 8.230 nan 0.000 0.483 25 S N 2.689 118.408 115.700 0.032 0.000 2.365 25 S HA -0.171 4.297 4.470 -0.003 0.000 0.225 25 S C 0.534 175.156 174.600 0.036 0.000 1.039 25 S CA 1.440 59.656 58.200 0.028 0.000 1.033 25 S CB -0.395 62.855 63.200 0.085 0.000 0.887 25 S HN 0.935 nan 8.310 nan 0.000 0.447 26 N N -1.262 117.465 118.700 0.045 0.000 3.360 26 N HA 0.260 4.998 4.740 -0.003 0.000 0.259 26 N C -0.969 174.596 175.510 0.092 0.000 1.486 26 N CA -0.244 52.838 53.050 0.053 0.000 0.874 26 N CB -0.235 38.284 38.487 0.054 0.000 1.481 26 N HN -0.164 nan 8.380 nan 0.000 0.500 27 D N -0.450 120.031 120.400 0.135 0.000 2.310 27 D HA -0.025 4.613 4.640 -0.003 0.000 0.212 27 D C 0.512 176.945 176.300 0.221 0.000 0.965 27 D CA 1.146 55.295 54.000 0.249 0.000 0.879 27 D CB -0.082 40.851 40.800 0.222 0.000 0.921 27 D HN 0.493 nan 8.370 nan 0.000 0.510 28 S N -0.107 115.669 115.700 0.127 0.000 2.528 28 S HA 0.085 4.553 4.470 -0.003 0.000 0.219 28 S C 1.202 175.823 174.600 0.034 0.000 0.985 28 S CA -0.156 58.103 58.200 0.098 0.000 0.914 28 S CB 0.414 63.670 63.200 0.093 0.000 0.776 28 S HN 0.290 nan 8.310 nan 0.000 0.526 29 L N 1.559 122.777 121.223 -0.008 0.000 3.634 29 L HA -0.265 4.073 4.340 -0.003 0.000 0.423 29 L C 1.252 178.123 176.870 0.001 0.000 1.253 29 L CA 0.150 54.953 54.840 -0.062 0.000 0.885 29 L CB -2.487 39.448 42.059 -0.208 0.000 1.789 29 L HN 0.253 nan 8.230 nan 0.000 0.904 30 T N -1.455 113.126 114.554 0.045 0.000 2.607 30 T HA -0.292 4.056 4.350 -0.003 0.000 0.267 30 T C 1.424 176.159 174.700 0.058 0.000 1.049 30 T CA 2.220 64.353 62.100 0.055 0.000 1.162 30 T CB -0.242 68.671 68.868 0.074 0.000 0.863 30 T HN 0.613 nan 8.240 nan 0.000 0.424 31 Y N 2.048 122.337 120.300 -0.018 0.000 2.128 31 Y HA -0.225 4.323 4.550 -0.004 0.000 0.284 31 Y C 2.379 178.251 175.900 -0.048 0.000 1.154 31 Y CA 1.828 59.914 58.100 -0.022 0.000 1.149 31 Y CB -0.180 38.274 38.460 -0.011 0.000 0.976 31 Y HN 0.219 nan 8.280 nan 0.000 0.505 32 E N 0.228 120.496 120.200 0.114 0.000 2.051 32 E HA -0.201 4.147 4.350 -0.003 0.000 0.192 32 E C 1.975 178.513 176.600 -0.104 0.000 0.991 32 E CA 1.470 57.860 56.400 -0.016 0.000 0.799 32 E CB -0.387 29.270 29.700 -0.072 0.000 0.748 32 E HN 0.473 nan 8.360 nan 0.000 0.449 33 N N 0.003 118.659 118.700 -0.074 0.000 2.104 33 N HA -0.121 4.617 4.740 -0.003 0.000 0.190 33 N C 1.708 177.163 175.510 -0.091 0.000 1.024 33 N CA 1.645 54.656 53.050 -0.066 0.000 0.853 33 N CB -0.304 38.167 38.487 -0.027 0.000 1.008 33 N HN 0.186 nan 8.380 nan 0.000 0.424 34 T N 2.061 116.535 114.554 -0.132 0.000 2.759 34 T HA -0.122 4.226 4.350 -0.003 0.000 0.269 34 T C 1.825 176.403 174.700 -0.204 0.000 1.042 34 T CA 1.044 63.043 62.100 -0.169 0.000 1.140 34 T CB -0.075 68.655 68.868 -0.231 0.000 0.864 34 T HN 0.248 nan 8.240 nan 0.000 0.455 35 Q N 0.675 120.314 119.800 -0.268 0.000 2.084 35 Q HA -0.060 4.278 4.340 -0.003 0.000 0.202 35 Q C 2.819 178.752 176.000 -0.112 0.000 0.978 35 Q CA 1.167 56.843 55.803 -0.211 0.000 0.844 35 Q CB -1.453 27.156 28.738 -0.215 0.000 0.898 35 Q HN 0.634 nan 8.270 nan 0.000 0.426 36 C N 0.131 119.383 119.300 -0.082 0.000 2.398 36 C HA -0.093 4.365 4.460 -0.003 0.000 0.276 36 C C 2.854 177.877 174.990 0.056 0.000 1.222 36 C CA 0.629 59.653 59.018 0.011 0.000 1.746 36 C CB -1.303 26.423 27.740 -0.024 0.000 2.039 36 C HN 0.250 nan 8.230 nan 0.000 0.470 37 V N 2.267 122.175 119.914 -0.009 0.000 2.515 37 V HA -0.181 3.937 4.120 -0.003 0.000 0.250 37 V C 2.751 178.827 176.094 -0.029 0.000 1.058 37 V CA 2.320 64.617 62.300 -0.007 0.000 1.064 37 V CB -0.971 30.837 31.823 -0.025 0.000 0.675 37 V HN 0.794 nan 8.190 nan 0.000 0.461 38 S N -0.714 114.948 115.700 -0.062 0.000 2.387 38 S HA -0.263 4.205 4.470 -0.003 0.000 0.230 38 S C 1.868 176.421 174.600 -0.078 0.000 1.035 38 S CA 2.017 60.173 58.200 -0.073 0.000 1.014 38 S CB -0.913 62.231 63.200 -0.092 0.000 0.836 38 S HN 0.592 nan 8.310 nan 0.000 0.466 39 C N 0.124 119.364 119.300 -0.100 0.000 2.525 39 C HA 0.351 4.809 4.460 -0.003 0.000 0.291 39 C C 2.431 177.258 174.990 -0.271 0.000 1.351 39 C CA -0.028 58.877 59.018 -0.190 0.000 1.771 39 C CB -1.067 26.511 27.740 -0.270 0.000 2.177 39 C HN 0.657 nan 8.230 nan 0.000 0.510 40 H N 0.390 119.433 119.070 -0.045 0.000 2.595 40 H HA 0.299 4.853 4.556 -0.003 0.000 0.265 40 H C 1.382 176.669 175.328 -0.069 0.000 0.953 40 H CA 1.324 57.338 56.048 -0.057 0.000 1.197 40 H CB 0.268 29.983 29.762 -0.078 0.000 1.438 40 H HN 0.569 nan 8.280 nan 0.000 0.531 41 G N 0.939 109.759 108.800 0.034 0.000 2.661 41 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.685 41 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.685 41 G C 0.288 175.189 174.900 0.001 0.000 1.298 41 G CA -0.304 44.797 45.100 0.002 0.000 0.855 41 G HN 0.370 nan 8.290 nan 0.000 0.560 42 T N -1.310 113.238 114.554 -0.010 0.000 2.701 42 T HA 0.418 4.766 4.350 -0.003 0.000 0.303 42 T C 1.867 176.557 174.700 -0.017 0.000 1.030 42 T CA 0.547 62.643 62.100 -0.007 0.000 1.010 42 T CB 0.783 69.650 68.868 -0.003 0.000 1.007 42 T HN 1.567 nan 8.240 nan 0.000 0.532 43 L N 1.124 122.346 121.223 -0.002 0.000 2.043 43 L HA 0.011 4.349 4.340 -0.003 0.000 0.212 43 L C 2.795 179.665 176.870 0.000 0.000 1.075 43 L CA 2.388 57.233 54.840 0.008 0.000 0.752 43 L CB -1.460 40.624 42.059 0.042 0.000 0.891 43 L HN 0.933 nan 8.230 nan 0.000 0.432 44 A N -1.248 121.573 122.820 0.001 0.000 1.969 44 A HA -0.186 4.132 4.320 -0.003 0.000 0.218 44 A C 2.145 179.717 177.584 -0.020 0.000 1.169 44 A CA 1.586 53.622 52.037 -0.001 0.000 0.635 44 A CB -0.491 18.510 19.000 0.002 0.000 0.810 44 A HN 0.597 nan 8.150 nan 0.000 0.445 45 E N -0.318 119.865 120.200 -0.029 0.000 2.047 45 E HA -0.109 4.239 4.350 -0.003 0.000 0.191 45 E C 1.953 178.513 176.600 -0.067 0.000 0.987 45 E CA 1.257 57.634 56.400 -0.038 0.000 0.799 45 E CB -0.258 29.425 29.700 -0.029 0.000 0.752 45 E HN 0.386 nan 8.360 nan 0.000 0.449 46 V N 1.554 121.401 119.914 -0.111 0.000 2.407 46 V HA -0.263 3.855 4.120 -0.003 0.000 0.248 46 V C 2.345 178.297 176.094 -0.236 0.000 1.055 46 V CA 1.745 63.905 62.300 -0.233 0.000 1.049 46 V CB -0.719 30.841 31.823 -0.439 0.000 0.662 46 V HN 0.307 nan 8.190 nan 0.000 0.455 47 A N -0.552 122.200 122.820 -0.114 0.000 1.978 47 A HA -0.210 4.108 4.320 -0.003 0.000 0.220 47 A C 2.169 179.738 177.584 -0.024 0.000 1.170 47 A CA 1.541 53.586 52.037 0.013 0.000 0.636 47 A CB -0.395 18.633 19.000 0.046 0.000 0.810 47 A HN 0.500 nan 8.150 nan 0.000 0.448 48 E N -0.352 119.821 120.200 -0.046 0.000 2.204 48 E HA -0.132 4.216 4.350 -0.003 0.000 0.195 48 E C 2.034 178.596 176.600 -0.062 0.000 0.990 48 E CA 1.671 58.041 56.400 -0.050 0.000 0.821 48 E CB -0.475 29.198 29.700 -0.044 0.000 0.750 48 E HN 0.830 nan 8.360 nan 0.000 0.477 49 T N -2.336 112.177 114.554 -0.068 0.000 3.086 49 T HA 0.037 4.385 4.350 -0.003 0.000 0.250 49 T C 1.179 175.836 174.700 -0.071 0.000 1.074 49 T CA 0.691 62.750 62.100 -0.069 0.000 0.988 49 T CB -0.046 68.784 68.868 -0.064 0.000 0.988 49 T HN 0.030 nan 8.240 nan 0.000 0.530 50 T N -0.375 114.148 114.554 -0.052 0.000 3.415 50 T HA 0.390 4.738 4.350 -0.003 0.000 0.282 50 T C -0.273 174.328 174.700 -0.165 0.000 1.007 50 T CA -0.975 61.100 62.100 -0.043 0.000 0.958 50 T CB -0.329 68.654 68.868 0.193 0.000 1.171 50 T HN 0.439 nan 8.240 nan 0.000 0.500 51 K N 1.606 121.869 120.400 -0.229 0.000 2.249 51 K HA 0.455 4.773 4.320 -0.003 0.000 0.280 51 K C -0.250 176.037 176.600 -0.522 0.000 1.033 51 K CA -0.604 55.518 56.287 -0.275 0.000 0.946 51 K CB 0.683 33.075 32.500 -0.179 0.000 1.005 51 K HN 0.381 nan 8.250 nan 0.000 0.469 52 H N 1.246 120.093 119.070 -0.372 0.000 2.670 52 H HA 0.071 4.625 4.556 -0.003 0.000 0.361 52 H C 0.515 175.591 175.328 -0.420 0.000 1.169 52 H CA -0.699 55.046 56.048 -0.506 0.000 1.198 52 H CB 1.963 31.111 29.762 -1.023 0.000 1.700 52 H HN 0.831 nan 8.280 nan 0.000 0.542 53 E N 0.294 120.351 120.200 -0.239 0.000 2.048 53 E HA -0.221 4.127 4.350 -0.003 0.000 0.202 53 E C 0.326 176.625 176.600 -0.501 0.000 1.021 53 E CA 1.543 57.707 56.400 -0.393 0.000 0.825 53 E CB 0.185 29.628 29.700 -0.428 0.000 0.756 53 E HN 0.522 nan 8.360 nan 0.000 0.454 54 H N -2.463 116.582 119.070 -0.042 0.000 2.674 54 H HA 0.150 4.704 4.556 -0.003 0.000 0.274 54 H C -0.726 174.608 175.328 0.011 0.000 1.121 54 H CA 0.150 56.206 56.048 0.014 0.000 1.132 54 H CB 0.303 30.113 29.762 0.081 0.000 1.606 54 H HN 0.201 nan 8.280 nan 0.000 0.558 55 Y N -1.359 118.845 120.300 -0.160 0.000 2.656 55 Y HA 0.478 5.026 4.550 -0.003 0.000 0.334 55 Y C -1.648 174.165 175.900 -0.144 0.000 1.179 55 Y CA -1.422 56.460 58.100 -0.362 0.000 1.050 55 Y CB 1.387 39.216 38.460 -1.052 0.000 1.308 55 Y HN -0.089 nan 8.280 nan 0.000 0.456 56 N N 0.417 119.114 118.700 -0.006 0.000 2.648 56 N HA 0.494 5.232 4.740 -0.003 0.000 0.272 56 N C 0.023 175.570 175.510 0.062 0.000 1.118 56 N CA 0.140 53.227 53.050 0.062 0.000 0.973 56 N CB 1.975 40.456 38.487 -0.010 0.000 1.565 56 N HN 1.046 nan 8.380 nan 0.000 0.542 57 A N 2.036 124.889 122.820 0.056 0.000 1.997 57 A HA -0.204 4.113 4.320 -0.003 0.000 0.221 57 A C 1.016 178.274 177.584 -0.543 0.000 1.172 57 A CA 1.624 53.396 52.037 -0.441 0.000 0.645 57 A CB -0.620 17.782 19.000 -0.997 0.000 0.813 57 A HN 0.859 nan 8.150 nan 0.000 0.454 58 H N -1.919 117.105 119.070 -0.077 0.000 2.549 58 H HA 0.588 5.142 4.556 -0.003 0.000 0.279 58 H C 0.297 175.586 175.328 -0.065 0.000 1.018 58 H CA 0.452 56.457 56.048 -0.072 0.000 1.175 58 H CB 0.403 30.137 29.762 -0.047 0.000 1.485 58 H HN 0.461 nan 8.280 nan 0.000 0.543 59 A N 1.101 123.919 122.820 -0.003 0.000 2.855 59 A HA 0.505 4.823 4.320 -0.003 0.000 0.313 59 A C -0.149 177.403 177.584 -0.053 0.000 1.173 59 A CA -0.470 51.560 52.037 -0.011 0.000 0.753 59 A CB 0.260 19.263 19.000 0.005 0.000 1.200 59 A HN 0.267 nan 8.150 nan 0.000 0.442 60 S N 0.542 116.181 115.700 -0.102 0.000 2.841 60 S HA 0.558 5.026 4.470 -0.003 0.000 0.318 60 S C 0.717 175.266 174.600 -0.085 0.000 1.127 60 S CA 0.141 58.234 58.200 -0.179 0.000 0.883 60 S CB 0.365 63.287 63.200 -0.463 0.000 1.271 60 S HN 0.969 nan 8.310 nan 0.000 0.567 61 H N -0.821 118.298 119.070 0.081 0.000 2.547 61 H HA 0.414 4.968 4.556 -0.004 0.000 0.266 61 H C -0.288 175.219 175.328 0.298 0.000 0.988 61 H CA -0.367 55.781 56.048 0.166 0.000 1.147 61 H CB -0.565 29.299 29.762 0.170 0.000 1.365 61 H HN 0.269 nan 8.280 nan 0.000 0.589 62 F N 3.806 123.659 119.950 -0.161 0.000 2.578 62 F HA 0.180 4.705 4.527 -0.004 0.000 0.376 62 F C -1.598 174.165 175.800 -0.061 0.000 1.085 62 F CA -3.200 54.756 58.000 -0.074 0.000 1.260 62 F CB 0.228 39.144 39.000 -0.141 0.000 1.095 62 F HN 0.213 nan 8.300 nan 0.000 0.573 63 P HA 0.557 nan 4.420 nan 0.000 0.283 63 P C 0.023 177.204 177.300 -0.199 0.000 1.278 63 P CA -0.096 62.977 63.100 -0.046 0.000 0.834 63 P CB 1.711 33.374 31.700 -0.062 0.000 1.150 64 G N 0.725 109.315 108.800 -0.349 0.000 2.698 64 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.225 64 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.225 64 G C -1.098 173.574 174.900 -0.379 0.000 1.345 64 G CA -0.595 44.012 45.100 -0.821 0.000 0.871 64 G HN 0.602 nan 8.290 nan 0.000 0.540 65 E N -0.175 119.823 120.200 -0.336 0.000 2.103 65 E HA 0.432 4.780 4.350 -0.003 0.000 0.254 65 E C 0.142 176.716 176.600 -0.044 0.000 0.940 65 E CA -0.673 55.690 56.400 -0.062 0.000 0.771 65 E CB 1.602 31.342 29.700 0.068 0.000 1.153 65 E HN 0.477 nan 8.360 nan 0.000 0.428 66 V N 2.833 122.731 119.914 -0.025 0.000 2.493 66 V HA 0.052 4.170 4.120 -0.003 0.000 0.292 66 V C 0.726 176.834 176.094 0.023 0.000 1.016 66 V CA -0.032 62.270 62.300 0.003 0.000 1.097 66 V CB 0.348 32.194 31.823 0.038 0.000 0.947 66 V HN 0.677 nan 8.190 nan 0.000 0.479 67 A N 4.751 127.587 122.820 0.028 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 0.060 0.000 1.082 67 A CA -0.121 51.940 52.037 0.040 0.000 0.785 67 A CB 0.192 19.216 19.000 0.040 0.000 1.020 67 A HN 1.044 nan 8.150 nan 0.000 0.489 68 C N 0.409 119.749 119.300 0.067 0.000 2.413 68 C HA -0.133 4.325 4.460 -0.003 0.000 0.276 68 C C 2.748 177.829 174.990 0.153 0.000 1.248 68 C CA 1.574 60.668 59.018 0.126 0.000 1.742 68 C CB -1.779 26.004 27.740 0.072 0.000 2.017 68 C HN 0.971 nan 8.230 nan 0.000 0.481 69 T N -0.743 113.866 114.554 0.092 0.000 3.163 69 T HA -0.064 4.284 4.350 -0.003 0.000 0.260 69 T C 1.484 176.259 174.700 0.125 0.000 1.156 69 T CA 1.329 63.488 62.100 0.097 0.000 1.072 69 T CB -0.472 68.409 68.868 0.022 0.000 0.937 69 T HN 0.512 nan 8.240 nan 0.000 0.528 70 S N 0.519 116.283 115.700 0.106 0.000 2.383 70 S HA -0.098 4.370 4.470 -0.003 0.000 0.229 70 S C 1.967 176.658 174.600 0.152 0.000 1.030 70 S CA 1.361 59.631 58.200 0.116 0.000 1.002 70 S CB -0.439 62.788 63.200 0.044 0.000 0.829 70 S HN 0.790 nan 8.310 nan 0.000 0.467 71 C N -1.050 118.296 119.300 0.075 0.000 3.095 71 C HA 0.283 4.741 4.460 -0.003 0.000 0.472 71 C C 0.500 175.448 174.990 -0.070 0.000 1.348 71 C CA -0.614 58.402 59.018 -0.004 0.000 2.206 71 C CB -0.411 27.213 27.740 -0.193 0.000 3.088 71 C HN 0.503 nan 8.230 nan 0.000 0.599 72 H N 1.918 121.033 119.070 0.076 0.000 2.741 72 H HA 0.383 4.937 4.556 -0.003 0.000 0.282 72 H C -0.122 175.242 175.328 0.060 0.000 1.122 72 H CA 0.309 56.397 56.048 0.067 0.000 1.293 72 H CB 0.950 30.734 29.762 0.037 0.000 1.415 72 H HN 0.276 nan 8.280 nan 0.000 0.472 73 S N 1.223 117.027 115.700 0.174 0.000 2.617 73 S HA 0.330 4.798 4.470 -0.003 0.000 0.269 73 S C 1.305 175.947 174.600 0.070 0.000 1.292 73 S CA -0.190 58.090 58.200 0.133 0.000 1.010 73 S CB 1.800 65.090 63.200 0.150 0.000 0.944 73 S HN 0.785 nan 8.310 nan 0.000 0.536 74 A N 1.056 123.872 122.820 -0.005 0.000 1.871 74 A HA 0.061 4.379 4.320 -0.003 0.000 0.211 74 A C 1.286 178.703 177.584 -0.277 0.000 1.207 74 A CA 0.551 52.472 52.037 -0.193 0.000 0.620 74 A CB -0.475 18.327 19.000 -0.330 0.000 0.860 74 A HN 0.872 nan 8.150 nan 0.000 0.450 75 H N 0.237 119.344 119.070 0.062 0.000 2.517 75 H HA 0.204 4.757 4.556 -0.004 0.000 0.282 75 H C -0.428 174.932 175.328 0.053 0.000 1.023 75 H CA 0.810 56.891 56.048 0.055 0.000 1.169 75 H CB 0.138 29.944 29.762 0.072 0.000 1.454 75 H HN 0.827 nan 8.280 nan 0.000 0.556 76 E N -0.141 120.137 120.200 0.131 0.000 2.430 76 E HA 0.384 4.732 4.350 -0.003 0.000 0.279 76 E C -1.040 175.625 176.600 0.108 0.000 1.003 76 E CA -1.052 55.416 56.400 0.113 0.000 0.801 76 E CB 1.902 31.669 29.700 0.113 0.000 1.313 76 E HN -0.147 nan 8.360 nan 0.000 0.459 77 K N 0.630 121.098 120.400 0.113 0.000 2.380 77 K HA 0.274 4.592 4.320 -0.003 0.000 0.267 77 K C -0.418 176.252 176.600 0.116 0.000 0.990 77 K CA 0.441 56.812 56.287 0.140 0.000 0.946 77 K CB 0.720 33.297 32.500 0.127 0.000 0.937 77 K HN 0.638 nan 8.250 nan 0.000 0.491 78 S N 1.464 117.238 115.700 0.124 0.000 2.661 78 S HA 0.605 5.073 4.470 -0.003 0.000 0.285 78 S C -0.622 174.032 174.600 0.091 0.000 1.138 78 S CA -1.166 57.093 58.200 0.099 0.000 0.855 78 S CB 1.265 64.533 63.200 0.114 0.000 1.136 78 S HN 0.425 nan 8.310 nan 0.000 0.484 79 M N 1.302 120.971 119.600 0.114 0.000 2.537 79 M HA 0.503 4.981 4.480 -0.003 0.000 0.324 79 M C -1.068 175.385 176.300 0.255 0.000 1.187 79 M CA -1.007 54.412 55.300 0.198 0.000 0.993 79 M CB 1.921 34.642 32.600 0.202 0.000 1.666 79 M HN 0.458 nan 8.290 nan 0.000 0.461 80 V N 2.120 122.184 119.914 0.250 0.000 2.408 80 V HA 0.011 4.129 4.120 -0.003 0.000 0.267 80 V C 0.473 176.667 176.094 0.166 0.000 1.047 80 V CA -0.083 62.288 62.300 0.118 0.000 0.937 80 V CB 0.334 32.171 31.823 0.024 0.000 0.999 80 V HN 0.794 nan 8.190 nan 0.000 0.472 81 Y N 3.715 124.026 120.300 0.019 0.000 2.207 81 Y HA -0.269 4.279 4.550 -0.003 0.000 0.287 81 Y C 2.359 178.070 175.900 -0.315 0.000 1.156 81 Y CA 2.353 60.374 58.100 -0.131 0.000 1.182 81 Y CB 0.029 38.519 38.460 0.050 0.000 0.979 81 Y HN 0.689 nan 8.280 nan 0.000 0.521 82 C N 0.241 119.544 119.300 0.006 0.000 2.403 82 C HA -0.215 4.243 4.460 -0.003 0.000 0.282 82 C C 2.064 177.024 174.990 -0.051 0.000 1.297 82 C CA 1.090 60.149 59.018 0.068 0.000 1.785 82 C CB -1.134 26.787 27.740 0.302 0.000 1.963 82 C HN 0.545 nan 8.230 nan 0.000 0.507 83 D N 1.287 121.605 120.400 -0.136 0.000 2.350 83 D HA -0.073 4.565 4.640 -0.003 0.000 0.216 83 D C 2.185 178.150 176.300 -0.558 0.000 0.968 83 D CA 1.478 55.365 54.000 -0.188 0.000 0.894 83 D CB -0.347 40.475 40.800 0.037 0.000 0.909 83 D HN 0.689 nan 8.370 nan 0.000 0.520 84 S N -1.477 113.549 115.700 -1.124 0.000 2.515 84 S HA -0.077 4.391 4.470 -0.003 0.000 0.231 84 S C 1.803 176.080 174.600 -0.538 0.000 0.987 84 S CA 0.370 57.871 58.200 -1.166 0.000 0.936 84 S CB -0.142 62.151 63.200 -1.513 0.000 0.766 84 S HN 0.292 nan 8.310 nan 0.000 0.528 85 C N -0.169 118.864 119.300 -0.445 0.000 3.480 85 C HA 0.454 4.912 4.460 -0.003 0.000 0.480 85 C C 0.522 175.201 174.990 -0.519 0.000 1.410 85 C CA -0.450 58.304 59.018 -0.439 0.000 2.172 85 C CB -0.333 27.099 27.740 -0.513 0.000 3.162 85 C HN 0.585 nan 8.230 nan 0.000 0.635 86 H N -0.129 118.749 119.070 -0.321 0.000 2.771 86 H HA 0.404 4.958 4.556 -0.003 0.000 0.367 86 H C -0.618 174.400 175.328 -0.516 0.000 1.172 86 H CA -0.122 55.601 56.048 -0.542 0.000 1.186 86 H CB 1.517 30.683 29.762 -0.995 0.000 1.790 86 H HN -0.069 nan 8.280 nan 0.000 0.556 87 S N 1.799 117.216 115.700 -0.472 0.000 2.143 87 S HA 0.250 4.718 4.470 -0.003 0.000 0.188 87 S C -0.104 174.202 174.600 -0.491 0.000 1.431 87 S CA -0.534 57.456 58.200 -0.351 0.000 1.253 87 S CB -0.636 62.431 63.200 -0.221 0.000 1.137 87 S HN 0.285 nan 8.310 nan 0.000 0.457 88 F N 1.703 121.353 119.950 -0.500 0.000 2.490 88 F HA 0.144 4.669 4.527 -0.003 0.000 0.336 88 F C 1.147 176.432 175.800 -0.858 0.000 1.178 88 F CA -0.630 56.748 58.000 -1.038 0.000 1.301 88 F CB 0.443 38.318 39.000 -1.875 0.000 1.175 88 F HN 0.155 nan 8.300 nan 0.000 0.593 89 D N 2.726 122.804 120.400 -0.536 0.000 2.402 89 D HA 0.194 4.832 4.640 -0.003 0.000 0.235 89 D C -1.046 175.151 176.300 -0.170 0.000 1.226 89 D CA 0.333 54.195 54.000 -0.230 0.000 0.918 89 D CB -0.514 40.226 40.800 -0.101 0.000 1.043 89 D HN 0.219 nan 8.370 nan 0.000 0.506 90 F N 1.706 121.696 119.950 0.066 0.000 2.538 90 F HA 0.373 4.898 4.527 -0.004 0.000 0.325 90 F C 1.168 177.009 175.800 0.067 0.000 1.066 90 F CA -1.154 56.902 58.000 0.093 0.000 0.946 90 F CB 1.733 40.785 39.000 0.087 0.000 1.199 90 F HN 0.199 nan 8.300 nan 0.000 0.473 91 N N 2.909 121.793 118.700 0.306 0.000 2.679 91 N HA 0.198 4.936 4.740 -0.003 0.000 0.302 91 N C -0.961 174.598 175.510 0.081 0.000 1.941 91 N CA -0.239 52.900 53.050 0.147 0.000 0.875 91 N CB 0.500 39.056 38.487 0.114 0.000 1.278 91 N HN 0.568 nan 8.380 nan 0.000 0.490 92 M N 1.940 121.577 119.600 0.061 0.000 2.238 92 M HA 0.266 4.744 4.480 -0.003 0.000 0.350 92 M C -2.219 174.061 176.300 -0.032 0.000 1.321 92 M CA -0.938 54.368 55.300 0.011 0.000 1.097 92 M CB 0.569 33.130 32.600 -0.065 0.000 1.713 92 M HN 0.114 nan 8.290 nan 0.000 0.455 93 P HA -0.016 nan 4.420 nan 0.000 0.267 93 P C -1.210 175.949 177.300 -0.235 0.000 1.200 93 P CA 0.393 63.283 63.100 -0.349 0.000 0.772 93 P CB 0.044 31.532 31.700 -0.353 0.000 0.855 94 Y N -1.921 118.394 120.300 0.024 0.000 3.389 94 Y HA -0.201 4.346 4.550 -0.004 0.000 0.213 94 Y C 0.881 176.811 175.900 0.050 0.000 1.272 94 Y CA 0.385 58.511 58.100 0.042 0.000 1.444 94 Y CB -2.539 35.953 38.460 0.054 0.000 1.445 94 Y HN 0.415 nan 8.280 nan 0.000 0.583 95 A N 0.908 123.766 122.820 0.063 0.000 2.304 95 A HA 0.733 5.051 4.320 -0.003 0.000 0.271 95 A C 0.556 178.187 177.584 0.077 0.000 1.091 95 A CA -0.025 52.055 52.037 0.071 0.000 0.812 95 A CB 0.869 19.900 19.000 0.051 0.000 1.056 95 A HN 0.417 nan 8.150 nan 0.000 0.489 96 K N 0.628 121.075 120.400 0.078 0.000 2.444 96 K HA 0.561 4.879 4.320 -0.003 0.000 0.252 96 K C -0.682 175.963 176.600 0.074 0.000 0.993 96 K CA -0.945 55.379 56.287 0.062 0.000 0.847 96 K CB 1.467 33.992 32.500 0.043 0.000 1.340 96 K HN 0.544 nan 8.250 nan 0.000 0.446 97 K N 1.885 122.321 120.400 0.060 0.000 2.401 97 K HA -0.018 4.300 4.320 -0.003 0.000 0.278 97 K C -0.510 176.147 176.600 0.096 0.000 1.018 97 K CA -0.669 55.671 56.287 0.088 0.000 0.981 97 K CB 0.534 33.070 32.500 0.061 0.000 0.933 97 K HN 0.655 nan 8.250 nan 0.000 0.477 98 W N 6.981 128.281 121.300 -0.001 0.000 2.314 98 W HA 0.114 4.772 4.660 -0.004 0.000 0.339 98 W C -1.395 175.111 176.519 -0.021 0.000 1.293 98 W CA 0.023 57.358 57.345 -0.018 0.000 1.288 98 W CB 0.309 29.746 29.460 -0.038 0.000 1.186 98 W HN 0.440 nan 8.180 nan 0.000 0.566 99 L N 7.483 128.150 121.223 -0.927 0.000 2.710 99 L HA 0.216 4.554 4.340 -0.003 0.000 0.262 99 L C -1.028 175.367 176.870 -0.791 0.000 0.940 99 L CA -0.709 53.775 54.840 -0.593 0.000 0.944 99 L CB 1.784 43.674 42.059 -0.282 0.000 1.348 99 L HN 0.495 nan 8.230 nan 0.000 0.425 100 R N 3.040 123.227 120.500 -0.523 0.000 2.207 100 R HA 0.483 4.821 4.340 -0.003 0.000 0.334 100 R C -1.459 174.743 176.300 -0.163 0.000 1.013 100 R CA -0.046 55.853 56.100 -0.334 0.000 0.858 100 R CB 0.732 31.017 30.300 -0.024 0.000 1.094 100 R HN 0.435 nan 8.270 nan 0.000 0.457 101 D N 3.096 123.401 120.400 -0.159 0.000 2.363 101 D HA 0.128 4.766 4.640 -0.003 0.000 0.258 101 D C -1.334 174.922 176.300 -0.073 0.000 1.259 101 D CA -0.189 53.754 54.000 -0.095 0.000 0.921 101 D CB 1.022 41.762 40.800 -0.101 0.000 1.201 101 D HN 0.618 nan 8.370 nan 0.000 0.524 102 E N 2.434 122.607 120.200 -0.044 0.000 2.145 102 E HA 0.462 4.810 4.350 -0.003 0.000 0.270 102 E C -2.330 174.257 176.600 -0.021 0.000 0.906 102 E CA -2.105 54.276 56.400 -0.032 0.000 0.761 102 E CB 1.408 31.102 29.700 -0.011 0.000 1.116 102 E HN -0.006 nan 8.360 nan 0.000 0.408 103 P HA 0.012 nan 4.420 nan 0.000 0.267 103 P C -0.333 176.962 177.300 -0.007 0.000 1.200 103 P CA -0.181 62.911 63.100 -0.013 0.000 0.772 103 P CB 0.584 32.279 31.700 -0.008 0.000 0.855 104 T N -0.658 113.892 114.554 -0.007 0.000 2.766 104 T HA 0.138 4.486 4.350 -0.003 0.000 0.295 104 T C 1.503 176.202 174.700 -0.003 0.000 1.024 104 T CA -0.635 61.461 62.100 -0.008 0.000 1.018 104 T CB 0.264 69.123 68.868 -0.015 0.000 1.002 104 T HN 0.100 nan 8.240 nan 0.000 0.532 105 I N 1.023 121.590 120.570 -0.006 0.000 2.264 105 I HA -0.140 4.028 4.170 -0.003 0.000 0.248 105 I C 2.956 179.072 176.117 -0.001 0.000 1.111 105 I CA 1.759 63.060 61.300 0.001 0.000 1.382 105 I CB -2.133 35.863 38.000 -0.007 0.000 1.060 105 I HN 0.900 nan 8.210 nan 0.000 0.418 106 A N 0.635 123.447 122.820 -0.013 0.000 1.902 106 A HA -0.206 4.112 4.320 -0.003 0.000 0.217 106 A C 2.195 179.773 177.584 -0.010 0.000 1.181 106 A CA 1.556 53.583 52.037 -0.017 0.000 0.623 106 A CB -0.635 18.350 19.000 -0.025 0.000 0.818 106 A HN 0.502 nan 8.150 nan 0.000 0.443 107 E N -0.050 120.147 120.200 -0.006 0.000 2.268 107 E HA -0.047 4.301 4.350 -0.003 0.000 0.195 107 E C 1.500 178.107 176.600 0.012 0.000 0.995 107 E CA 0.561 56.960 56.400 -0.001 0.000 0.836 107 E CB -0.253 29.446 29.700 -0.002 0.000 0.763 107 E HN 0.616 nan 8.360 nan 0.000 0.491 108 L N 0.512 121.750 121.223 0.026 0.000 2.551 108 L HA -0.031 4.307 4.340 -0.003 0.000 0.228 108 L C 2.322 179.210 176.870 0.031 0.000 1.153 108 L CA 0.091 54.968 54.840 0.062 0.000 0.851 108 L CB -0.374 41.750 42.059 0.109 0.000 0.959 108 L HN 0.153 nan 8.230 nan 0.000 0.451 109 A N 1.569 124.389 122.820 0.000 0.000 2.024 109 A HA -0.228 4.090 4.320 -0.003 0.000 0.220 109 A C 2.305 179.874 177.584 -0.025 0.000 1.164 109 A CA 1.789 53.812 52.037 -0.024 0.000 0.643 109 A CB -0.357 18.627 19.000 -0.026 0.000 0.806 109 A HN 0.591 nan 8.150 nan 0.000 0.451 110 K N -0.491 119.904 120.400 -0.008 0.000 2.362 110 K HA -0.095 4.223 4.320 -0.003 0.000 0.200 110 K C -0.335 176.261 176.600 -0.007 0.000 1.046 110 K CA 1.386 57.670 56.287 -0.006 0.000 0.952 110 K CB -0.175 32.328 32.500 0.005 0.000 0.753 110 K HN 0.173 nan 8.250 nan 0.000 0.466 111 D N 1.130 121.527 120.400 -0.007 0.000 2.676 111 D HA 0.038 4.676 4.640 -0.003 0.000 0.239 111 D C 0.625 176.845 176.300 -0.133 0.000 1.213 111 D CA 0.058 54.042 54.000 -0.027 0.000 0.835 111 D CB 0.611 41.449 40.800 0.062 0.000 1.009 111 D HN 0.026 nan 8.370 nan 0.000 0.479 112 K N 0.413 120.755 120.400 -0.096 0.000 2.103 112 K HA -0.099 4.219 4.320 -0.003 0.000 0.207 112 K C 1.756 178.291 176.600 -0.108 0.000 1.048 112 K CA 0.762 56.984 56.287 -0.107 0.000 0.930 112 K CB -0.517 31.941 32.500 -0.069 0.000 0.716 112 K HN 0.201 nan 8.250 nan 0.000 0.444 113 S N -0.363 115.291 115.700 -0.076 0.000 2.603 113 S HA -0.005 4.463 4.470 -0.003 0.000 0.229 113 S C 0.990 175.565 174.600 -0.042 0.000 0.972 113 S CA 0.796 58.968 58.200 -0.048 0.000 0.935 113 S CB -0.023 63.163 63.200 -0.024 0.000 0.769 113 S HN 0.315 nan 8.310 nan 0.000 0.536 114 E N 0.066 120.214 120.200 -0.087 0.000 2.505 114 E HA 0.272 4.620 4.350 -0.003 0.000 0.212 114 E C 1.947 178.425 176.600 -0.202 0.000 0.825 114 E CA -0.222 56.139 56.400 -0.066 0.000 1.333 114 E CB 0.168 29.894 29.700 0.043 0.000 1.319 114 E HN 0.239 nan 8.360 nan 0.000 0.658 115 R N 0.809 121.087 120.500 -0.369 0.000 2.062 115 R HA -0.010 4.328 4.340 -0.003 0.000 0.229 115 R C 2.108 178.282 176.300 -0.210 0.000 1.128 115 R CA 1.343 57.180 56.100 -0.439 0.000 0.960 115 R CB -0.057 29.953 30.300 -0.483 0.000 0.855 115 R HN 0.097 nan 8.270 nan 0.000 0.432 116 Q N 0.161 119.868 119.800 -0.155 0.000 2.061 116 Q HA -0.144 4.194 4.340 -0.003 0.000 0.204 116 Q C 2.149 178.113 176.000 -0.060 0.000 0.984 116 Q CA 1.970 57.711 55.803 -0.103 0.000 0.846 116 Q CB -0.139 28.552 28.738 -0.078 0.000 0.902 116 Q HN 0.373 nan 8.270 nan 0.000 0.421 117 A N 0.519 123.319 122.820 -0.033 0.000 1.930 117 A HA -0.103 4.215 4.320 -0.003 0.000 0.217 117 A C 2.224 179.847 177.584 0.065 0.000 1.175 117 A CA 1.498 53.546 52.037 0.018 0.000 0.627 117 A CB -0.810 18.208 19.000 0.030 0.000 0.815 117 A HN 0.423 nan 8.150 nan 0.000 0.443 118 A N -0.147 122.712 122.820 0.065 0.000 1.877 118 A HA -0.048 4.270 4.320 -0.003 0.000 0.216 118 A C 2.106 179.821 177.584 0.219 0.000 1.186 118 A CA 1.502 53.652 52.037 0.187 0.000 0.620 118 A CB -0.592 18.532 19.000 0.207 0.000 0.822 118 A HN 0.467 nan 8.150 nan 0.000 0.443 119 L N -1.031 120.189 121.223 -0.005 0.000 2.291 119 L HA -0.089 4.249 4.340 -0.003 0.000 0.214 119 L C 2.722 179.509 176.870 -0.139 0.000 1.120 119 L CA 0.738 55.419 54.840 -0.265 0.000 0.799 119 L CB -0.317 41.539 42.059 -0.337 0.000 0.925 119 L HN 0.443 nan 8.230 nan 0.000 0.446 120 A N -1.057 121.764 122.820 0.002 0.000 2.208 120 A HA 0.096 4.414 4.320 -0.003 0.000 0.209 120 A C 1.285 178.958 177.584 0.149 0.000 1.161 120 A CA 0.109 52.173 52.037 0.045 0.000 0.782 120 A CB -0.102 18.910 19.000 0.021 0.000 0.816 120 A HN 0.313 nan 8.150 nan 0.000 0.477 121 S N -0.297 115.552 115.700 0.248 0.000 2.681 121 S HA 0.602 5.069 4.470 -0.003 0.000 0.270 121 S C 0.618 175.462 174.600 0.407 0.000 1.209 121 S CA -0.247 58.114 58.200 0.269 0.000 0.988 121 S CB 1.001 64.349 63.200 0.246 0.000 1.006 121 S HN 0.676 nan 8.310 nan 0.000 0.558 122 A N 2.313 125.273 122.820 0.233 0.000 2.448 122 A HA 0.447 4.764 4.320 -0.003 0.000 0.239 122 A C -2.225 175.319 177.584 -0.067 0.000 1.080 122 A CA -1.098 51.025 52.037 0.144 0.000 0.779 122 A CB -0.809 18.210 19.000 0.031 0.000 1.026 122 A HN 0.554 nan 8.150 nan 0.000 0.499 123 P HA 0.015 nan 4.420 nan 0.000 0.271 123 P C 0.374 177.396 177.300 -0.463 0.000 1.218 123 P CA 0.112 62.465 63.100 -1.245 0.000 0.780 123 P CB 0.442 31.189 31.700 -1.588 0.000 0.901 124 H N 1.514 120.369 119.070 -0.358 0.000 2.462 124 H HA -0.006 4.548 4.556 -0.003 0.000 0.292 124 H C -0.460 174.756 175.328 -0.186 0.000 1.049 124 H CA 1.241 57.165 56.048 -0.207 0.000 1.334 124 H CB 0.470 30.093 29.762 -0.231 0.000 1.404 124 H HN 0.480 nan 8.280 nan 0.000 0.544 125 D N -1.068 119.268 120.400 -0.106 0.000 2.596 125 D HA 0.262 4.900 4.640 -0.003 0.000 0.234 125 D C -1.117 175.110 176.300 -0.122 0.000 1.181 125 D CA -0.478 53.467 54.000 -0.092 0.000 0.856 125 D CB 2.415 43.243 40.800 0.047 0.000 1.498 125 D HN -0.126 nan 8.370 nan 0.000 0.446 126 T N 0.873 115.376 114.554 -0.086 0.000 2.864 126 T HA 0.604 4.951 4.350 -0.003 0.000 0.299 126 T C -0.616 174.076 174.700 -0.012 0.000 1.011 126 T CA -0.580 61.484 62.100 -0.061 0.000 0.975 126 T CB 0.782 69.612 68.868 -0.065 0.000 0.962 126 T HN 0.333 nan 8.240 nan 0.000 0.448 127 V N 0.617 120.542 119.914 0.018 0.000 3.105 127 V HA 0.674 4.792 4.120 -0.003 0.000 0.311 127 V C -0.189 175.938 176.094 0.054 0.000 1.287 127 V CA -0.791 61.530 62.300 0.035 0.000 1.066 127 V CB 2.007 33.857 31.823 0.045 0.000 1.105 127 V HN 0.488 nan 8.190 nan 0.000 0.462 128 D N -0.008 120.427 120.400 0.058 0.000 2.201 128 D HA 0.221 4.859 4.640 -0.003 0.000 0.209 128 D C 0.328 176.687 176.300 0.098 0.000 0.961 128 D CA 1.405 55.449 54.000 0.073 0.000 0.861 128 D CB 0.855 41.691 40.800 0.060 0.000 0.997 128 D HN 0.396 nan 8.370 nan 0.000 0.486 129 V N 1.111 121.076 119.914 0.084 0.000 2.808 129 V HA 0.297 4.415 4.120 -0.003 0.000 0.308 129 V C -0.436 175.705 176.094 0.078 0.000 1.099 129 V CA -0.872 61.481 62.300 0.088 0.000 0.920 129 V CB 3.021 34.882 31.823 0.063 0.000 1.014 129 V HN -0.263 nan 8.190 nan 0.000 0.425 130 V N 4.637 124.603 119.914 0.086 0.000 2.417 130 V HA 0.525 4.643 4.120 -0.003 0.000 0.291 130 V C -0.267 175.863 176.094 0.059 0.000 1.024 130 V CA -0.591 61.752 62.300 0.073 0.000 0.861 130 V CB 1.999 33.871 31.823 0.082 0.000 0.985 130 V HN 0.620 nan 8.190 nan 0.000 0.436 131 V N 5.726 125.663 119.914 0.037 0.000 2.398 131 V HA 0.415 4.533 4.120 -0.003 0.000 0.286 131 V C -0.146 175.950 176.094 0.003 0.000 1.026 131 V CA -0.552 61.761 62.300 0.022 0.000 0.868 131 V CB 1.914 33.739 31.823 0.004 0.000 0.982 131 V HN 0.610 nan 8.190 nan 0.000 0.443 132 V N 4.120 124.041 119.914 0.012 0.000 2.328 132 V HA 0.895 5.013 4.120 -0.003 0.000 0.278 132 V C 0.518 176.605 176.094 -0.011 0.000 1.021 132 V CA 0.210 62.510 62.300 0.001 0.000 0.838 132 V CB 0.690 32.521 31.823 0.014 0.000 0.999 132 V HN 1.255 nan 8.190 nan 0.000 0.447 133 G N 3.537 112.314 108.800 -0.039 0.000 3.187 133 G HA2 0.017 3.975 3.960 -0.003 0.000 0.682 133 G HA3 0.017 3.975 3.960 -0.003 0.000 0.682 133 G C -0.134 174.698 174.900 -0.114 0.000 1.266 133 G CA -0.292 44.784 45.100 -0.041 0.000 0.902 133 G HN 1.182 nan 8.290 nan 0.000 0.589 134 S N 1.256 116.871 115.700 -0.141 0.000 2.526 134 S HA 0.607 5.075 4.470 -0.003 0.000 0.247 134 S C 1.264 175.871 174.600 0.013 0.000 1.076 134 S CA 0.626 58.637 58.200 -0.316 0.000 1.105 134 S CB 0.613 63.619 63.200 -0.325 0.000 0.793 134 S HN 1.736 nan 8.310 nan 0.000 0.458 135 G N 0.976 109.820 108.800 0.073 0.000 2.509 135 G HA2 0.502 4.460 3.960 -0.003 0.000 0.269 135 G HA3 0.502 4.460 3.960 -0.003 0.000 0.269 135 G C 0.977 176.044 174.900 0.278 0.000 1.416 135 G CA -0.346 44.856 45.100 0.170 0.000 1.052 135 G HN 0.413 nan 8.290 nan 0.000 0.542 136 G N -0.541 108.394 108.800 0.225 0.000 2.422 136 G HA2 0.115 4.073 3.960 -0.003 0.000 0.218 136 G HA3 0.115 4.073 3.960 -0.003 0.000 0.218 136 G C 1.847 176.895 174.900 0.247 0.000 1.140 136 G CA 1.728 46.973 45.100 0.241 0.000 0.775 136 G HN 0.845 nan 8.290 nan 0.000 0.545 137 A N 0.776 123.714 122.820 0.196 0.000 1.897 137 A HA 0.259 4.577 4.320 -0.003 0.000 0.215 137 A C 2.660 180.342 177.584 0.163 0.000 1.181 137 A CA 1.901 54.048 52.037 0.184 0.000 0.620 137 A CB -0.880 18.212 19.000 0.153 0.000 0.821 137 A HN 0.443 nan 8.150 nan 0.000 0.443 138 G N -1.438 107.429 108.800 0.113 0.000 2.394 138 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.215 138 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.215 138 G C 1.342 176.261 174.900 0.032 0.000 1.165 138 G CA 0.901 46.018 45.100 0.029 0.000 0.784 138 G HN 0.374 nan 8.290 nan 0.000 0.535 139 F N 1.802 121.818 119.950 0.111 0.000 2.171 139 F HA -0.030 4.495 4.527 -0.003 0.000 0.300 139 F C 3.084 178.978 175.800 0.157 0.000 1.090 139 F CA 1.417 59.486 58.000 0.115 0.000 1.293 139 F CB -0.263 38.797 39.000 0.101 0.000 1.013 139 F HN 0.077 nan 8.300 nan 0.000 0.486 140 S N -0.199 115.738 115.700 0.394 0.000 2.368 140 S HA -0.191 4.277 4.470 -0.003 0.000 0.225 140 S C 2.357 177.166 174.600 0.348 0.000 1.030 140 S CA 1.105 59.583 58.200 0.464 0.000 0.999 140 S CB -0.695 62.763 63.200 0.431 0.000 0.844 140 S HN 0.371 nan 8.310 nan 0.000 0.459 141 A N 1.439 124.381 122.820 0.202 0.000 1.898 141 A HA 0.160 4.478 4.320 -0.003 0.000 0.216 141 A C 2.337 179.987 177.584 0.110 0.000 1.181 141 A CA 1.637 53.740 52.037 0.110 0.000 0.620 141 A CB -1.043 17.998 19.000 0.069 0.000 0.819 141 A HN 0.503 nan 8.150 nan 0.000 0.442 142 A N 0.128 123.023 122.820 0.125 0.000 1.877 142 A HA -0.100 4.218 4.320 -0.003 0.000 0.216 142 A C 2.130 179.802 177.584 0.146 0.000 1.186 142 A CA 1.590 53.690 52.037 0.106 0.000 0.620 142 A CB -0.637 18.413 19.000 0.083 0.000 0.822 142 A HN 0.494 nan 8.150 nan 0.000 0.443 143 I N -1.062 119.640 120.570 0.220 0.000 2.113 143 I HA -0.231 3.937 4.170 -0.003 0.000 0.238 143 I C 2.817 179.088 176.117 0.256 0.000 1.070 143 I CA 1.504 62.945 61.300 0.234 0.000 1.332 143 I CB -0.514 37.641 38.000 0.257 0.000 1.044 143 I HN 0.308 nan 8.210 nan 0.000 0.402 144 S N 0.291 116.174 115.700 0.304 0.000 2.368 144 S HA -0.281 4.187 4.470 -0.003 0.000 0.226 144 S C 2.172 176.821 174.600 0.081 0.000 1.044 144 S CA 1.824 60.125 58.200 0.167 0.000 1.062 144 S CB -0.348 62.859 63.200 0.013 0.000 0.931 144 S HN 0.534 nan 8.310 nan 0.000 0.440 145 A N 0.095 122.951 122.820 0.060 0.000 1.898 145 A HA -0.075 4.243 4.320 -0.003 0.000 0.216 145 A C 2.329 179.942 177.584 0.048 0.000 1.181 145 A CA 2.146 54.202 52.037 0.031 0.000 0.620 145 A CB -1.324 17.687 19.000 0.018 0.000 0.819 145 A HN 0.543 nan 8.150 nan 0.000 0.442 146 T N 0.311 114.907 114.554 0.069 0.000 2.746 146 T HA -0.114 4.234 4.350 -0.003 0.000 0.267 146 T C 1.249 175.985 174.700 0.060 0.000 1.039 146 T CA 1.626 63.764 62.100 0.062 0.000 1.142 146 T CB -0.382 68.527 68.868 0.069 0.000 0.866 146 T HN 0.442 nan 8.240 nan 0.000 0.444 147 D N 0.777 121.226 120.400 0.082 0.000 2.347 147 D HA 0.073 4.711 4.640 -0.003 0.000 0.215 147 D C 1.697 178.031 176.300 0.057 0.000 0.976 147 D CA 0.423 54.471 54.000 0.080 0.000 0.884 147 D CB -0.109 40.769 40.800 0.130 0.000 0.915 147 D HN 0.229 nan 8.370 nan 0.000 0.526 148 S N -1.014 114.713 115.700 0.045 0.000 2.605 148 S HA 0.305 4.773 4.470 -0.003 0.000 0.217 148 S C 1.513 176.127 174.600 0.024 0.000 0.958 148 S CA 0.416 58.631 58.200 0.026 0.000 0.919 148 S CB 0.691 63.898 63.200 0.012 0.000 0.780 148 S HN 0.408 nan 8.310 nan 0.000 0.507 149 G N 1.126 109.943 108.800 0.028 0.000 2.175 149 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.244 149 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.244 149 G C 0.126 175.041 174.900 0.025 0.000 0.982 149 G CA -0.064 45.050 45.100 0.024 0.000 0.641 149 G HN 0.802 nan 8.290 nan 0.000 0.527 150 A N -0.413 122.424 122.820 0.029 0.000 2.293 150 A HA 0.795 5.113 4.320 -0.003 0.000 0.302 150 A C 0.279 177.884 177.584 0.035 0.000 1.119 150 A CA 0.171 52.227 52.037 0.032 0.000 0.823 150 A CB 0.955 19.976 19.000 0.035 0.000 1.097 150 A HN 0.770 nan 8.150 nan 0.000 0.491 151 K N 1.573 121.994 120.400 0.035 0.000 2.253 151 K HA 0.513 4.831 4.320 -0.003 0.000 0.277 151 K C -1.230 175.395 176.600 0.043 0.000 1.053 151 K CA 0.026 56.334 56.287 0.035 0.000 0.892 151 K CB 0.546 33.063 32.500 0.028 0.000 1.102 151 K HN 0.345 nan 8.250 nan 0.000 0.469 152 V N 6.080 126.020 119.914 0.044 0.000 2.667 152 V HA 0.530 4.648 4.120 -0.003 0.000 0.308 152 V C -0.093 176.031 176.094 0.049 0.000 1.048 152 V CA -0.876 61.453 62.300 0.048 0.000 0.928 152 V CB 1.652 33.504 31.823 0.048 0.000 1.004 152 V HN 0.691 nan 8.190 nan 0.000 0.444 153 I N 4.506 125.108 120.570 0.054 0.000 2.406 153 I HA 0.440 4.608 4.170 -0.003 0.000 0.290 153 I C -1.009 175.131 176.117 0.039 0.000 0.999 153 I CA -0.639 60.696 61.300 0.058 0.000 1.124 153 I CB 1.856 39.906 38.000 0.083 0.000 1.289 153 I HN 0.407 nan 8.210 nan 0.000 0.441 154 L N 8.985 130.219 121.223 0.019 0.000 2.305 154 L HA 0.665 5.003 4.340 -0.003 0.000 0.284 154 L C -0.567 176.285 176.870 -0.030 0.000 1.013 154 L CA -0.226 54.593 54.840 -0.034 0.000 0.819 154 L CB 1.037 43.036 42.059 -0.100 0.000 1.227 154 L HN 0.500 nan 8.230 nan 0.000 0.417 155 I N 1.295 121.849 120.570 -0.027 0.000 2.693 155 I HA 0.872 5.040 4.170 -0.003 0.000 0.303 155 I C -0.976 175.123 176.117 -0.030 0.000 1.025 155 I CA -0.717 60.580 61.300 -0.006 0.000 1.086 155 I CB 2.121 40.128 38.000 0.012 0.000 1.268 155 I HN 0.662 nan 8.210 nan 0.000 0.440 156 E N 3.370 123.565 120.200 -0.008 0.000 2.278 156 E HA 0.252 4.600 4.350 -0.003 0.000 0.272 156 E C -0.139 176.473 176.600 0.020 0.000 0.890 156 E CA -0.835 55.561 56.400 -0.006 0.000 0.770 156 E CB 1.953 31.646 29.700 -0.011 0.000 1.212 156 E HN 0.752 nan 8.360 nan 0.000 0.415 157 K N 2.993 123.406 120.400 0.022 0.000 2.155 157 K HA 0.082 4.400 4.320 -0.003 0.000 0.203 157 K C 0.306 176.941 176.600 0.059 0.000 1.052 157 K CA 0.533 56.837 56.287 0.028 0.000 0.948 157 K CB 0.092 32.605 32.500 0.022 0.000 0.728 157 K HN 0.352 nan 8.250 nan 0.000 0.448 158 E N 1.370 121.617 120.200 0.079 0.000 2.369 158 E HA 0.043 4.391 4.350 -0.003 0.000 0.255 158 E C -1.792 174.864 176.600 0.092 0.000 1.172 158 E CA -2.018 54.458 56.400 0.126 0.000 0.932 158 E CB 0.425 30.205 29.700 0.134 0.000 1.040 158 E HN 0.073 nan 8.360 nan 0.000 0.454 159 P HA -0.009 nan 4.420 nan 0.000 0.240 159 P C 0.412 177.697 177.300 -0.024 0.000 1.190 159 P CA 0.566 63.708 63.100 0.070 0.000 0.781 159 P CB 0.293 32.061 31.700 0.113 0.000 0.931 160 V N -2.097 117.743 119.914 -0.123 0.000 2.864 160 V HA 0.570 4.688 4.120 -0.003 0.000 0.314 160 V C 0.370 176.383 176.094 -0.135 0.000 1.073 160 V CA -1.813 60.381 62.300 -0.177 0.000 0.956 160 V CB 1.985 33.592 31.823 -0.361 0.000 1.023 160 V HN -0.025 nan 8.190 nan 0.000 0.435 161 I N 0.613 121.120 120.570 -0.105 0.000 3.156 161 I HA 0.858 5.026 4.170 -0.003 0.000 0.306 161 I C 1.255 177.346 176.117 -0.044 0.000 1.048 161 I CA 0.306 61.610 61.300 0.007 0.000 1.207 161 I CB 1.010 39.103 38.000 0.156 0.000 1.456 161 I HN 1.391 nan 8.210 nan 0.000 0.616 162 G N 0.924 109.784 108.800 0.099 0.000 2.217 162 G HA2 0.001 3.959 3.960 -0.003 0.000 0.246 162 G HA3 0.001 3.959 3.960 -0.003 0.000 0.246 162 G C 0.945 175.859 174.900 0.024 0.000 0.990 162 G CA 0.152 45.295 45.100 0.071 0.000 0.627 162 G HN 2.178 nan 8.290 nan 0.000 0.522 163 G N 0.527 109.325 108.800 -0.004 0.000 2.582 163 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.288 163 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.288 163 G C 0.743 175.649 174.900 0.010 0.000 1.247 163 G CA 0.880 45.992 45.100 0.019 0.000 0.972 163 G HN 1.028 nan 8.290 nan 0.000 0.557 164 N N 1.062 119.778 118.700 0.027 0.000 2.424 164 N HA 0.198 4.936 4.740 -0.003 0.000 0.178 164 N C 2.434 177.972 175.510 0.047 0.000 1.060 164 N CA 1.411 54.478 53.050 0.029 0.000 0.901 164 N CB -0.249 38.243 38.487 0.008 0.000 0.979 164 N HN 0.809 nan 8.380 nan 0.000 0.451 165 A N 2.031 124.887 122.820 0.059 0.000 1.972 165 A HA -0.193 4.125 4.320 -0.003 0.000 0.219 165 A C 2.025 179.653 177.584 0.073 0.000 1.169 165 A CA 1.475 53.560 52.037 0.081 0.000 0.635 165 A CB -0.381 18.684 19.000 0.108 0.000 0.810 165 A HN 0.476 nan 8.150 nan 0.000 0.446 166 K N -0.102 120.325 120.400 0.046 0.000 2.504 166 K HA 0.113 4.431 4.320 -0.003 0.000 0.195 166 K C 1.087 177.741 176.600 0.090 0.000 1.036 166 K CA 1.095 57.410 56.287 0.046 0.000 0.984 166 K CB -0.350 32.130 32.500 -0.034 0.000 0.788 166 K HN 0.447 nan 8.250 nan 0.000 0.488 167 L N 0.942 122.216 121.223 0.084 0.000 2.567 167 L HA 0.238 4.576 4.340 -0.003 0.000 0.225 167 L C 0.941 177.857 176.870 0.078 0.000 1.119 167 L CA -0.515 54.378 54.840 0.088 0.000 0.871 167 L CB -0.084 42.029 42.059 0.091 0.000 1.036 167 L HN 0.175 nan 8.230 nan 0.000 0.459 168 A N 0.131 123.005 122.820 0.090 0.000 2.498 168 A HA 0.482 4.800 4.320 -0.003 0.000 0.239 168 A C 0.898 178.533 177.584 0.086 0.000 1.068 168 A CA 0.748 52.846 52.037 0.101 0.000 0.766 168 A CB 0.597 19.660 19.000 0.105 0.000 1.003 168 A HN 0.310 nan 8.150 nan 0.000 0.497 169 A N 2.203 125.078 122.820 0.091 0.000 2.068 169 A HA 0.476 4.794 4.320 -0.003 0.000 0.206 169 A C 2.097 179.720 177.584 0.066 0.000 1.822 169 A CA 1.090 53.168 52.037 0.069 0.000 0.899 169 A CB -1.036 18.013 19.000 0.082 0.000 1.251 169 A HN 1.414 nan 8.150 nan 0.000 0.599 170 G N -0.411 108.435 108.800 0.077 0.000 2.505 170 G HA2 0.306 4.264 3.960 -0.003 0.000 0.220 170 G HA3 0.306 4.264 3.960 -0.003 0.000 0.220 170 G C 0.963 175.900 174.900 0.060 0.000 1.145 170 G CA 1.447 46.584 45.100 0.063 0.000 0.761 170 G HN 1.889 nan 8.290 nan 0.000 0.571 171 G N -1.896 106.952 108.800 0.080 0.000 2.368 171 G HA2 0.320 4.278 3.960 -0.003 0.000 0.302 171 G HA3 0.320 4.278 3.960 -0.003 0.000 0.302 171 G C -1.049 173.923 174.900 0.119 0.000 1.329 171 G CA -0.164 44.996 45.100 0.100 0.000 0.935 171 G HN 0.573 nan 8.290 nan 0.000 0.590 172 M N 1.554 121.248 119.600 0.156 0.000 2.043 172 M HA 0.423 4.900 4.480 -0.003 0.000 0.322 172 M C -0.596 175.821 176.300 0.196 0.000 0.962 172 M CA -0.888 54.504 55.300 0.152 0.000 0.927 172 M CB 0.685 33.366 32.600 0.135 0.000 1.466 172 M HN 0.487 nan 8.290 nan 0.000 0.412 173 N N 3.455 122.254 118.700 0.165 0.000 2.492 173 N HA 0.597 5.335 4.740 -0.003 0.000 0.262 173 N C -0.918 174.688 175.510 0.159 0.000 1.202 173 N CA 0.217 53.382 53.050 0.191 0.000 0.926 173 N CB 1.250 39.818 38.487 0.136 0.000 1.078 173 N HN 0.764 nan 8.380 nan 0.000 0.454 174 A N 0.002 122.944 122.820 0.204 0.000 2.608 174 A HA 0.837 5.155 4.320 -0.003 0.000 0.292 174 A C -1.470 176.253 177.584 0.232 0.000 1.066 174 A CA -0.404 51.702 52.037 0.115 0.000 0.676 174 A CB 0.966 19.915 19.000 -0.084 0.000 1.277 174 A HN 0.729 nan 8.150 nan 0.000 0.413 175 A N -0.348 122.587 122.820 0.192 0.000 2.552 175 A HA 0.688 5.006 4.320 -0.003 0.000 0.288 175 A C -1.654 176.096 177.584 0.276 0.000 1.193 175 A CA -0.521 51.669 52.037 0.255 0.000 0.713 175 A CB 0.589 19.703 19.000 0.191 0.000 1.305 175 A HN 1.704 nan 8.150 nan 0.000 0.424 176 W N 3.252 124.590 121.300 0.064 0.000 2.598 176 W HA 0.399 5.057 4.660 -0.003 0.000 0.396 176 W C 0.748 177.310 176.519 0.071 0.000 1.142 176 W CA 0.167 57.553 57.345 0.068 0.000 1.568 176 W CB -0.325 29.165 29.460 0.051 0.000 1.637 176 W HN 0.758 nan 8.180 nan 0.000 0.417 177 T N 0.864 115.574 114.554 0.260 0.000 2.788 177 T HA 0.092 4.440 4.350 -0.003 0.000 0.287 177 T C 1.013 175.687 174.700 -0.044 0.000 1.007 177 T CA -0.316 61.842 62.100 0.098 0.000 1.005 177 T CB 1.375 70.351 68.868 0.181 0.000 1.012 177 T HN 0.287 nan 8.240 nan 0.000 0.530 178 D N 0.499 120.867 120.400 -0.053 0.000 2.144 178 D HA -0.079 4.559 4.640 -0.003 0.000 0.199 178 D C 2.194 178.483 176.300 -0.019 0.000 0.984 178 D CA 1.258 55.205 54.000 -0.088 0.000 0.834 178 D CB -0.288 40.478 40.800 -0.057 0.000 0.955 178 D HN 0.614 nan 8.370 nan 0.000 0.465 179 Q N 0.530 120.377 119.800 0.077 0.000 2.096 179 Q HA -0.137 4.201 4.340 -0.003 0.000 0.204 179 Q C 2.223 178.280 176.000 0.095 0.000 0.982 179 Q CA 1.191 57.065 55.803 0.120 0.000 0.850 179 Q CB -0.171 28.725 28.738 0.263 0.000 0.901 179 Q HN 0.386 nan 8.270 nan 0.000 0.422 180 Q N 0.351 120.247 119.800 0.159 0.000 2.030 180 Q HA -0.190 4.148 4.340 -0.003 0.000 0.204 180 Q C 1.963 178.046 176.000 0.138 0.000 0.986 180 Q CA 1.511 57.411 55.803 0.162 0.000 0.843 180 Q CB -0.051 28.891 28.738 0.340 0.000 0.904 180 Q HN 0.268 nan 8.270 nan 0.000 0.420 181 K N 0.059 120.476 120.400 0.029 0.000 2.103 181 K HA -0.150 4.168 4.320 -0.003 0.000 0.207 181 K C 1.999 178.600 176.600 0.002 0.000 1.048 181 K CA 1.168 57.438 56.287 -0.029 0.000 0.930 181 K CB -0.187 32.137 32.500 -0.294 0.000 0.716 181 K HN 0.165 nan 8.250 nan 0.000 0.444 182 A N 1.478 124.293 122.820 -0.008 0.000 1.972 182 A HA -0.132 4.186 4.320 -0.003 0.000 0.219 182 A C 1.540 179.135 177.584 0.017 0.000 1.169 182 A CA 1.337 53.375 52.037 0.001 0.000 0.635 182 A CB -0.054 18.946 19.000 -0.001 0.000 0.810 182 A HN 0.052 nan 8.150 nan 0.000 0.446 183 K N -0.508 119.910 120.400 0.030 0.000 2.417 183 K HA 0.129 4.447 4.320 -0.003 0.000 0.196 183 K C -0.217 176.414 176.600 0.051 0.000 1.023 183 K CA 0.249 56.554 56.287 0.030 0.000 1.122 183 K CB 0.036 32.543 32.500 0.012 0.000 0.850 183 K HN 0.585 nan 8.250 nan 0.000 0.521 184 K N 0.338 120.784 120.400 0.076 0.000 3.251 184 K HA -0.150 4.168 4.320 -0.003 0.000 0.282 184 K C -0.488 176.188 176.600 0.127 0.000 1.201 184 K CA 0.339 56.683 56.287 0.096 0.000 0.827 184 K CB -1.702 30.834 32.500 0.061 0.000 1.286 184 K HN 0.145 nan 8.250 nan 0.000 0.503 185 I N 0.685 121.365 120.570 0.183 0.000 2.412 185 I HA 0.177 4.345 4.170 -0.003 0.000 0.296 185 I C 0.440 176.764 176.117 0.346 0.000 0.987 185 I CA -0.508 60.904 61.300 0.187 0.000 1.180 185 I CB 1.993 40.080 38.000 0.146 0.000 1.340 185 I HN -0.079 nan 8.210 nan 0.000 0.455 186 T N 4.395 118.999 114.554 0.084 0.000 2.770 186 T HA 0.399 4.747 4.350 -0.003 0.000 0.283 186 T C -0.749 173.660 174.700 -0.485 0.000 0.988 186 T CA -0.422 61.511 62.100 -0.278 0.000 0.957 186 T CB 1.087 69.790 68.868 -0.275 0.000 0.930 186 T HN 0.499 nan 8.240 nan 0.000 0.443 187 D N 0.962 120.765 120.400 -0.995 0.000 2.744 187 D HA 0.712 5.350 4.640 -0.003 0.000 0.304 187 D C -1.147 174.819 176.300 -0.556 0.000 1.179 187 D CA -0.337 53.366 54.000 -0.496 0.000 1.024 187 D CB 2.285 43.024 40.800 -0.101 0.000 1.453 187 D HN 0.575 nan 8.370 nan 0.000 0.529 188 S N -1.076 114.520 115.700 -0.173 0.000 2.547 188 S HA 0.507 4.975 4.470 -0.003 0.000 0.270 188 S C -2.570 172.062 174.600 0.054 0.000 1.150 188 S CA -0.912 57.261 58.200 -0.044 0.000 0.850 188 S CB 2.077 65.223 63.200 -0.089 0.000 1.118 188 S HN 0.178 nan 8.310 nan 0.000 0.461 189 P HA -0.076 nan 4.420 nan 0.000 0.216 189 P C 0.988 178.358 177.300 0.117 0.000 1.150 189 P CA 1.420 64.589 63.100 0.115 0.000 0.837 189 P CB 0.036 31.800 31.700 0.105 0.000 0.786 190 E N -0.789 119.453 120.200 0.070 0.000 2.085 190 E HA -0.166 4.182 4.350 -0.003 0.000 0.194 190 E C 1.853 178.527 176.600 0.122 0.000 0.994 190 E CA 0.858 57.298 56.400 0.067 0.000 0.801 190 E CB -1.164 28.539 29.700 0.005 0.000 0.743 190 E HN 0.134 nan 8.360 nan 0.000 0.453 191 L N 0.068 121.331 121.223 0.066 0.000 2.109 191 L HA -0.021 4.317 4.340 -0.003 0.000 0.207 191 L C 2.168 179.086 176.870 0.080 0.000 1.086 191 L CA 1.578 56.450 54.840 0.053 0.000 0.760 191 L CB -0.325 41.729 42.059 -0.009 0.000 0.910 191 L HN 0.215 nan 8.230 nan 0.000 0.437 192 M N -1.738 117.919 119.600 0.096 0.000 2.080 192 M HA -0.266 4.212 4.480 -0.003 0.000 0.260 192 M C 2.233 178.606 176.300 0.120 0.000 1.068 192 M CA 2.141 57.502 55.300 0.102 0.000 1.109 192 M CB -0.356 32.316 32.600 0.120 0.000 1.342 192 M HN 0.343 nan 8.290 nan 0.000 0.405 193 F N 1.069 121.036 119.950 0.028 0.000 2.095 193 F HA -0.265 4.260 4.527 -0.003 0.000 0.298 193 F C 2.295 178.103 175.800 0.014 0.000 1.104 193 F CA 2.469 60.483 58.000 0.023 0.000 1.232 193 F CB -0.462 38.550 39.000 0.021 0.000 0.987 193 F HN 0.313 nan 8.300 nan 0.000 0.475 194 E N -0.152 120.183 120.200 0.225 0.000 2.072 194 E HA -0.234 4.114 4.350 -0.003 0.000 0.191 194 E C 1.824 178.417 176.600 -0.011 0.000 0.985 194 E CA 1.530 57.999 56.400 0.116 0.000 0.801 194 E CB -0.201 29.588 29.700 0.150 0.000 0.750 194 E HN 0.396 nan 8.360 nan 0.000 0.452 195 D N -0.316 120.083 120.400 -0.001 0.000 2.123 195 D HA -0.129 4.509 4.640 -0.003 0.000 0.196 195 D C 1.888 178.153 176.300 -0.058 0.000 0.992 195 D CA 1.546 55.533 54.000 -0.021 0.000 0.833 195 D CB -0.424 40.377 40.800 0.001 0.000 0.954 195 D HN 0.163 nan 8.370 nan 0.000 0.455 196 T N 0.732 115.230 114.554 -0.093 0.000 2.737 196 T HA -0.086 4.261 4.350 -0.003 0.000 0.265 196 T C 1.961 176.546 174.700 -0.192 0.000 1.038 196 T CA 0.781 62.809 62.100 -0.121 0.000 1.144 196 T CB -0.021 68.772 68.868 -0.125 0.000 0.866 196 T HN 0.054 nan 8.240 nan 0.000 0.434 197 M N 1.330 120.740 119.600 -0.318 0.000 2.065 197 M HA -0.069 4.409 4.480 -0.003 0.000 0.259 197 M C 2.314 178.522 176.300 -0.153 0.000 1.069 197 M CA 1.651 56.775 55.300 -0.293 0.000 1.110 197 M CB -1.084 31.301 32.600 -0.357 0.000 1.328 197 M HN 0.214 nan 8.290 nan 0.000 0.405 198 K N -0.032 120.303 120.400 -0.108 0.000 2.063 198 K HA -0.119 4.199 4.320 -0.003 0.000 0.208 198 K C 1.966 178.527 176.600 -0.065 0.000 1.048 198 K CA 1.781 58.029 56.287 -0.065 0.000 0.928 198 K CB -0.488 31.989 32.500 -0.038 0.000 0.713 198 K HN 0.367 nan 8.250 nan 0.000 0.442 199 G N -0.348 108.411 108.800 -0.069 0.000 2.443 199 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.219 199 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.219 199 G C 1.239 176.095 174.900 -0.074 0.000 1.131 199 G CA 0.582 45.646 45.100 -0.060 0.000 0.775 199 G HN 0.460 nan 8.290 nan 0.000 0.547 200 G N -0.786 107.957 108.800 -0.095 0.000 3.371 200 G HA2 0.347 4.305 3.960 -0.003 0.000 0.248 200 G HA3 0.347 4.305 3.960 -0.003 0.000 0.248 200 G C 0.507 175.316 174.900 -0.151 0.000 1.161 200 G CA 0.094 45.119 45.100 -0.124 0.000 0.796 200 G HN 0.440 nan 8.290 nan 0.000 0.539 201 Q N -0.179 119.554 119.800 -0.112 0.000 2.481 201 Q HA -0.212 4.126 4.340 -0.003 0.000 0.272 201 Q C 0.509 176.455 176.000 -0.090 0.000 1.157 201 Q CA 0.430 56.177 55.803 -0.092 0.000 0.935 201 Q CB -1.537 27.144 28.738 -0.096 0.000 1.338 201 Q HN 0.525 nan 8.270 nan 0.000 0.494 202 N N -1.451 117.193 118.700 -0.094 0.000 2.708 202 N HA -0.231 4.507 4.740 -0.003 0.000 0.251 202 N C 0.293 175.754 175.510 -0.080 0.000 1.123 202 N CA 1.461 54.463 53.050 -0.079 0.000 0.739 202 N CB -0.677 37.785 38.487 -0.042 0.000 1.113 202 N HN 0.454 nan 8.380 nan 0.000 0.561 203 I N 0.039 120.537 120.570 -0.120 0.000 3.228 203 I HA -0.012 4.156 4.170 -0.003 0.000 0.279 203 I C 0.948 177.005 176.117 -0.100 0.000 1.221 203 I CA 0.326 61.554 61.300 -0.118 0.000 1.458 203 I CB -0.474 37.382 38.000 -0.239 0.000 1.105 203 I HN 0.147 nan 8.210 nan 0.000 0.445 204 N N 2.954 121.581 118.700 -0.121 0.000 2.353 204 N HA -0.098 4.640 4.740 -0.003 0.000 0.248 204 N C 0.109 175.575 175.510 -0.073 0.000 1.240 204 N CA 0.179 53.160 53.050 -0.115 0.000 0.862 204 N CB 0.623 39.014 38.487 -0.161 0.000 1.086 204 N HN 0.104 nan 8.380 nan 0.000 0.453 205 D N 2.208 122.575 120.400 -0.055 0.000 2.358 205 D HA 0.066 4.704 4.640 -0.003 0.000 0.258 205 D C -1.580 174.729 176.300 0.016 0.000 1.223 205 D CA -2.013 51.978 54.000 -0.014 0.000 0.886 205 D CB 1.045 41.834 40.800 -0.018 0.000 1.120 205 D HN 0.295 nan 8.370 nan 0.000 0.482 206 P HA -0.086 nan 4.420 nan 0.000 0.218 206 P C 0.981 178.428 177.300 0.246 0.000 1.149 206 P CA 1.142 64.362 63.100 0.199 0.000 0.817 206 P CB 0.126 31.979 31.700 0.254 0.000 0.785 207 A N -0.428 122.475 122.820 0.139 0.000 1.902 207 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 207 A C 2.069 179.734 177.584 0.135 0.000 1.181 207 A CA 1.418 53.526 52.037 0.119 0.000 0.623 207 A CB -1.552 17.493 19.000 0.077 0.000 0.818 207 A HN 0.057 nan 8.150 nan 0.000 0.443 208 L N -0.332 120.958 121.223 0.112 0.000 2.093 208 L HA -0.092 4.246 4.340 -0.003 0.000 0.208 208 L C 2.573 179.546 176.870 0.171 0.000 1.085 208 L CA 1.289 56.220 54.840 0.152 0.000 0.755 208 L CB -0.935 41.134 42.059 0.016 0.000 0.904 208 L HN 0.219 nan 8.230 nan 0.000 0.435 209 V N -0.235 119.743 119.914 0.106 0.000 2.427 209 V HA -0.274 3.843 4.120 -0.003 0.000 0.248 209 V C 2.566 178.836 176.094 0.293 0.000 1.051 209 V CA 1.634 63.984 62.300 0.083 0.000 1.048 209 V CB -0.646 31.050 31.823 -0.212 0.000 0.666 209 V HN 0.443 nan 8.190 nan 0.000 0.456 210 K N 0.831 121.474 120.400 0.407 0.000 2.063 210 K HA -0.161 4.156 4.320 -0.003 0.000 0.208 210 K C 1.861 178.543 176.600 0.136 0.000 1.048 210 K CA 1.997 58.456 56.287 0.287 0.000 0.928 210 K CB -0.736 31.841 32.500 0.128 0.000 0.713 210 K HN 0.239 nan 8.250 nan 0.000 0.442 211 V N 1.139 121.078 119.914 0.042 0.000 2.255 211 V HA -0.245 3.873 4.120 -0.003 0.000 0.247 211 V C 2.356 178.313 176.094 -0.229 0.000 1.051 211 V CA 1.903 64.059 62.300 -0.240 0.000 1.018 211 V CB -0.650 30.937 31.823 -0.392 0.000 0.641 211 V HN 0.424 nan 8.190 nan 0.000 0.445 212 L N 1.006 122.206 121.223 -0.038 0.000 1.990 212 L HA -0.239 4.099 4.340 -0.003 0.000 0.213 212 L C 2.721 179.638 176.870 0.079 0.000 1.072 212 L CA 2.835 57.696 54.840 0.034 0.000 0.755 212 L CB -0.699 41.446 42.059 0.144 0.000 0.889 212 L HN 0.554 nan 8.230 nan 0.000 0.432 213 S N -1.713 114.071 115.700 0.141 0.000 2.371 213 S HA -0.150 4.318 4.470 -0.003 0.000 0.224 213 S C 2.068 176.755 174.600 0.144 0.000 1.029 213 S CA 1.009 59.306 58.200 0.162 0.000 0.978 213 S CB -1.093 62.249 63.200 0.237 0.000 0.833 213 S HN 0.661 nan 8.310 nan 0.000 0.466 214 S N 1.569 117.359 115.700 0.150 0.000 2.406 214 S HA -0.083 4.385 4.470 -0.003 0.000 0.228 214 S C 1.694 176.393 174.600 0.165 0.000 1.020 214 S CA 0.837 59.124 58.200 0.145 0.000 0.965 214 S CB -1.145 62.141 63.200 0.143 0.000 0.798 214 S HN 0.782 nan 8.310 nan 0.000 0.488 215 H N 1.506 120.554 119.070 -0.037 0.000 2.548 215 H HA 0.115 4.669 4.556 -0.003 0.000 0.268 215 H C 2.534 177.837 175.328 -0.042 0.000 0.975 215 H CA 0.662 56.666 56.048 -0.072 0.000 1.195 215 H CB 0.081 29.747 29.762 -0.159 0.000 1.397 215 H HN 0.701 nan 8.280 nan 0.000 0.572 216 S N 1.382 117.149 115.700 0.111 0.000 2.368 216 S HA -0.222 4.246 4.470 -0.003 0.000 0.225 216 S C 2.040 176.665 174.600 0.041 0.000 1.030 216 S CA 1.317 59.562 58.200 0.075 0.000 0.999 216 S CB -0.118 63.134 63.200 0.086 0.000 0.844 216 S HN 0.387 nan 8.310 nan 0.000 0.459 217 K N 1.627 122.052 120.400 0.042 0.000 2.026 217 K HA -0.183 4.134 4.320 -0.003 0.000 0.208 217 K C 1.461 178.069 176.600 0.013 0.000 1.048 217 K CA 1.959 58.256 56.287 0.017 0.000 0.929 217 K CB -0.521 32.003 32.500 0.040 0.000 0.713 217 K HN 0.443 nan 8.250 nan 0.000 0.439 218 D N -0.009 120.397 120.400 0.009 0.000 2.149 218 D HA -0.120 4.518 4.640 -0.003 0.000 0.198 218 D C 1.810 178.148 176.300 0.064 0.000 0.990 218 D CA 1.384 55.386 54.000 0.004 0.000 0.839 218 D CB 0.016 40.769 40.800 -0.079 0.000 0.948 218 D HN 0.116 nan 8.370 nan 0.000 0.460 219 S N -0.336 115.402 115.700 0.064 0.000 2.383 219 S HA -0.098 4.370 4.470 -0.003 0.000 0.227 219 S C 2.157 176.866 174.600 0.182 0.000 1.026 219 S CA 0.326 58.615 58.200 0.147 0.000 0.981 219 S CB -0.151 63.114 63.200 0.107 0.000 0.818 219 S HN 0.097 nan 8.310 nan 0.000 0.472 220 V N 2.294 122.248 119.914 0.067 0.000 2.407 220 V HA -0.170 3.948 4.120 -0.003 0.000 0.248 220 V C 1.988 178.116 176.094 0.057 0.000 1.055 220 V CA 1.741 64.048 62.300 0.012 0.000 1.049 220 V CB -0.623 31.106 31.823 -0.156 0.000 0.662 220 V HN 0.384 nan 8.190 nan 0.000 0.455 221 D N -1.388 119.056 120.400 0.074 0.000 2.117 221 D HA -0.210 4.428 4.640 -0.003 0.000 0.197 221 D C 1.670 178.053 176.300 0.138 0.000 0.987 221 D CA 1.234 55.284 54.000 0.083 0.000 0.829 221 D CB -0.250 40.591 40.800 0.069 0.000 0.961 221 D HN 0.619 nan 8.370 nan 0.000 0.460 222 W N 1.101 122.391 121.300 -0.016 0.000 2.354 222 W HA -0.166 4.492 4.660 -0.004 0.000 0.315 222 W C 2.131 178.649 176.519 -0.002 0.000 1.206 222 W CA 1.191 58.531 57.345 -0.008 0.000 1.290 222 W CB -0.348 29.109 29.460 -0.005 0.000 1.152 222 W HN -0.164 nan 8.180 nan 0.000 0.489 223 M N -0.030 119.591 119.600 0.035 0.000 2.080 223 M HA -0.185 4.293 4.480 -0.003 0.000 0.260 223 M C 1.910 178.147 176.300 -0.106 0.000 1.068 223 M CA 2.270 57.497 55.300 -0.122 0.000 1.109 223 M CB -1.968 30.643 32.600 0.019 0.000 1.342 223 M HN -0.044 nan 8.290 nan 0.000 0.405 224 T N 1.096 115.638 114.554 -0.020 0.000 2.708 224 T HA -0.089 4.259 4.350 -0.003 0.000 0.266 224 T C 1.868 176.543 174.700 -0.042 0.000 1.037 224 T CA 1.747 63.844 62.100 -0.006 0.000 1.146 224 T CB -0.412 68.469 68.868 0.021 0.000 0.865 224 T HN 0.496 nan 8.240 nan 0.000 0.435 225 A N 1.288 124.077 122.820 -0.051 0.000 1.940 225 A HA -0.039 4.279 4.320 -0.003 0.000 0.219 225 A C 2.235 179.744 177.584 -0.125 0.000 1.176 225 A CA 1.437 53.434 52.037 -0.066 0.000 0.631 225 A CB -0.660 18.322 19.000 -0.030 0.000 0.814 225 A HN 0.475 nan 8.150 nan 0.000 0.446 226 M N -1.830 117.636 119.600 -0.223 0.000 2.619 226 M HA 0.103 4.581 4.480 -0.003 0.000 0.251 226 M C 1.364 177.557 176.300 -0.178 0.000 1.106 226 M CA 0.998 56.147 55.300 -0.253 0.000 1.086 226 M CB 0.253 32.594 32.600 -0.431 0.000 1.465 226 M HN 0.663 nan 8.290 nan 0.000 0.506 227 G N -0.278 108.449 108.800 -0.122 0.000 2.273 227 G HA2 -0.039 3.919 3.960 -0.003 0.000 0.162 227 G HA3 -0.039 3.919 3.960 -0.003 0.000 0.162 227 G C 0.080 174.962 174.900 -0.030 0.000 1.006 227 G CA -0.196 44.858 45.100 -0.077 0.000 0.704 227 G HN 0.571 nan 8.290 nan 0.000 0.487 228 A N 0.256 123.059 122.820 -0.028 0.000 2.351 228 A HA 0.573 4.891 4.320 -0.003 0.000 0.257 228 A C -0.126 177.588 177.584 0.217 0.000 1.087 228 A CA 0.532 52.649 52.037 0.134 0.000 0.798 228 A CB 0.664 19.719 19.000 0.092 0.000 1.033 228 A HN 0.364 nan 8.150 nan 0.000 0.488 229 D N 1.564 122.193 120.400 0.381 0.000 2.460 229 D HA 0.440 5.078 4.640 -0.003 0.000 0.232 229 D C -0.591 175.727 176.300 0.031 0.000 1.079 229 D CA -0.050 54.001 54.000 0.086 0.000 0.864 229 D CB 0.271 41.033 40.800 -0.063 0.000 1.048 229 D HN 0.314 nan 8.370 nan 0.000 0.523 230 L N 3.618 124.888 121.223 0.079 0.000 3.255 230 L HA 0.165 4.503 4.340 -0.003 0.000 0.293 230 L C 1.640 178.606 176.870 0.161 0.000 1.302 230 L CA -0.103 54.810 54.840 0.123 0.000 0.977 230 L CB 0.672 42.816 42.059 0.143 0.000 1.390 230 L HN 0.405 nan 8.230 nan 0.000 0.588 231 T N -5.526 109.072 114.554 0.074 0.000 3.081 231 T HA -0.003 4.344 4.350 -0.003 0.000 0.255 231 T C 0.566 175.273 174.700 0.012 0.000 1.113 231 T CA -0.067 62.069 62.100 0.059 0.000 1.082 231 T CB 0.052 68.936 68.868 0.028 0.000 0.939 231 T HN 0.139 nan 8.240 nan 0.000 0.506 232 D N 1.298 121.693 120.400 -0.008 0.000 2.312 232 D HA 0.389 5.027 4.640 -0.003 0.000 0.252 232 D C -0.979 175.269 176.300 -0.087 0.000 1.150 232 D CA -0.277 53.699 54.000 -0.040 0.000 0.870 232 D CB 1.165 41.942 40.800 -0.038 0.000 1.153 232 D HN 0.061 nan 8.370 nan 0.000 0.457 233 V N 3.853 123.688 119.914 -0.131 0.000 2.376 233 V HA 0.740 4.858 4.120 -0.003 0.000 0.287 233 V C 0.803 176.823 176.094 -0.124 0.000 1.015 233 V CA -0.690 61.468 62.300 -0.237 0.000 0.834 233 V CB 1.334 32.931 31.823 -0.377 0.000 1.001 233 V HN 0.630 nan 8.190 nan 0.000 0.428 234 G N 3.254 112.001 108.800 -0.087 0.000 2.568 234 G HA2 0.700 4.658 3.960 -0.003 0.000 0.313 234 G HA3 0.700 4.658 3.960 -0.003 0.000 0.313 234 G C -0.966 173.917 174.900 -0.028 0.000 1.227 234 G CA -0.936 44.137 45.100 -0.045 0.000 0.979 234 G HN 0.569 nan 8.290 nan 0.000 0.486 235 M N 0.901 120.491 119.600 -0.017 0.000 2.277 235 M HA 0.680 5.158 4.480 -0.003 0.000 0.350 235 M C -0.452 175.844 176.300 -0.007 0.000 1.180 235 M CA -0.294 55.001 55.300 -0.008 0.000 1.103 235 M CB 1.012 33.609 32.600 -0.004 0.000 1.577 235 M HN 0.342 nan 8.290 nan 0.000 0.459 236 M N 2.251 121.848 119.600 -0.005 0.000 2.719 236 M HA 0.560 5.038 4.480 -0.003 0.000 0.291 236 M C 0.104 176.392 176.300 -0.021 0.000 1.264 236 M CA -0.722 54.570 55.300 -0.013 0.000 0.811 236 M CB 1.229 33.825 32.600 -0.005 0.000 1.756 236 M HN 0.824 nan 8.290 nan 0.000 0.464 237 G N -0.538 108.238 108.800 -0.039 0.000 2.442 237 G HA2 0.432 4.390 3.960 -0.003 0.000 0.249 237 G HA3 0.432 4.390 3.960 -0.003 0.000 0.249 237 G C 0.767 175.645 174.900 -0.036 0.000 1.263 237 G CA 0.371 45.445 45.100 -0.044 0.000 0.846 237 G HN 1.167 nan 8.290 nan 0.000 0.555 238 G N -0.430 108.353 108.800 -0.028 0.000 2.153 238 G HA2 0.188 4.146 3.960 -0.003 0.000 0.252 238 G HA3 0.188 4.146 3.960 -0.003 0.000 0.252 238 G C 0.449 175.341 174.900 -0.015 0.000 0.994 238 G CA 0.580 45.666 45.100 -0.023 0.000 0.698 238 G HN 1.881 nan 8.290 nan 0.000 0.521 239 A N -0.569 122.246 122.820 -0.009 0.000 2.337 239 A HA 0.872 5.190 4.320 -0.003 0.000 0.329 239 A C 1.201 178.785 177.584 -0.001 0.000 1.146 239 A CA 0.794 52.831 52.037 -0.000 0.000 0.800 239 A CB 1.296 20.300 19.000 0.007 0.000 1.220 239 A HN 0.697 nan 8.150 nan 0.000 0.472 240 S N -0.405 115.295 115.700 -0.001 0.000 2.436 240 S HA 0.141 4.609 4.470 -0.003 0.000 0.228 240 S C 0.845 175.440 174.600 -0.009 0.000 1.014 240 S CA 1.215 59.412 58.200 -0.006 0.000 0.950 240 S CB -0.498 62.695 63.200 -0.011 0.000 0.784 240 S HN 1.318 nan 8.310 nan 0.000 0.504 241 V N -1.227 118.684 119.914 -0.005 0.000 3.182 241 V HA 0.592 4.710 4.120 -0.003 0.000 0.308 241 V C -1.494 174.602 176.094 0.003 0.000 1.240 241 V CA -1.660 60.636 62.300 -0.006 0.000 1.063 241 V CB 1.051 32.862 31.823 -0.019 0.000 1.076 241 V HN -0.145 nan 8.190 nan 0.000 0.446 242 N N 2.035 120.736 118.700 0.001 0.000 2.452 242 N HA 0.455 5.193 4.740 -0.003 0.000 0.266 242 N C 0.596 176.103 175.510 -0.004 0.000 1.175 242 N CA 0.182 53.227 53.050 -0.008 0.000 0.945 242 N CB 0.406 38.879 38.487 -0.023 0.000 1.063 242 N HN 0.854 nan 8.380 nan 0.000 0.472 243 R N 0.489 120.994 120.500 0.007 0.000 2.504 243 R HA 0.396 4.734 4.340 -0.003 0.000 0.396 243 R C -0.690 175.673 176.300 0.104 0.000 0.896 243 R CA -0.476 55.658 56.100 0.058 0.000 1.152 243 R CB 0.069 30.452 30.300 0.139 0.000 1.681 243 R HN 0.304 nan 8.270 nan 0.000 0.537 244 A N 2.279 125.117 122.820 0.031 0.000 2.316 244 A HA 0.343 4.661 4.320 -0.003 0.000 0.311 244 A C -0.713 176.892 177.584 0.036 0.000 1.339 244 A CA -0.488 51.603 52.037 0.090 0.000 0.960 244 A CB -0.133 18.899 19.000 0.053 0.000 1.152 244 A HN 0.384 nan 8.150 nan 0.000 0.547 245 H N 2.832 121.935 119.070 0.055 0.000 2.525 245 H HA 0.597 5.151 4.556 -0.004 0.000 0.339 245 H C 0.394 175.746 175.328 0.040 0.000 1.109 245 H CA -0.117 55.960 56.048 0.048 0.000 1.352 245 H CB 1.159 30.957 29.762 0.061 0.000 1.461 245 H HN 0.868 nan 8.280 nan 0.000 0.533 246 R N 1.250 121.818 120.500 0.112 0.000 2.752 246 R HA 0.331 4.669 4.340 -0.003 0.000 0.277 246 R C -3.696 172.591 176.300 -0.021 0.000 1.024 246 R CA -2.034 54.095 56.100 0.048 0.000 0.866 246 R CB 0.382 30.700 30.300 0.030 0.000 1.278 246 R HN 0.264 nan 8.270 nan 0.000 0.473 247 P HA 0.083 nan 4.420 nan 0.000 0.269 247 P C -0.479 176.759 177.300 -0.104 0.000 1.215 247 P CA 0.149 63.137 63.100 -0.186 0.000 0.780 247 P CB 0.342 31.827 31.700 -0.358 0.000 0.898 248 T N 1.981 116.481 114.554 -0.089 0.000 2.867 248 T HA 0.191 4.539 4.350 -0.003 0.000 0.290 248 T C 1.443 176.110 174.700 -0.056 0.000 1.025 248 T CA 1.778 63.844 62.100 -0.056 0.000 1.146 248 T CB -0.820 68.021 68.868 -0.046 0.000 1.024 248 T HN 0.872 nan 8.240 nan 0.000 0.519 249 G N 2.243 111.017 108.800 -0.043 0.000 2.179 249 G HA2 0.017 3.975 3.960 -0.003 0.000 0.260 249 G HA3 0.017 3.975 3.960 -0.003 0.000 0.260 249 G C 0.864 175.735 174.900 -0.048 0.000 0.977 249 G CA 0.245 45.320 45.100 -0.042 0.000 0.641 249 G HN 2.084 nan 8.290 nan 0.000 0.533 250 G N -1.193 107.577 108.800 -0.050 0.000 2.165 250 G HA2 0.289 4.247 3.960 -0.003 0.000 0.226 250 G HA3 0.289 4.247 3.960 -0.003 0.000 0.226 250 G C 0.675 175.543 174.900 -0.053 0.000 1.035 250 G CA 0.944 46.015 45.100 -0.048 0.000 0.744 250 G HN 2.233 nan 8.290 nan 0.000 0.501 251 A N -0.329 122.455 122.820 -0.061 0.000 2.296 251 A HA 0.834 5.152 4.320 -0.003 0.000 0.264 251 A C 1.268 178.828 177.584 -0.040 0.000 1.097 251 A CA 0.487 52.488 52.037 -0.060 0.000 0.811 251 A CB 0.401 19.361 19.000 -0.067 0.000 1.072 251 A HN 1.865 nan 8.150 nan 0.000 0.495 252 G N -0.932 107.853 108.800 -0.025 0.000 2.378 252 G HA2 0.360 4.318 3.960 -0.003 0.000 0.255 252 G HA3 0.360 4.318 3.960 -0.003 0.000 0.255 252 G C 0.759 175.684 174.900 0.041 0.000 1.270 252 G CA 0.239 45.344 45.100 0.009 0.000 0.876 252 G HN 1.062 nan 8.290 nan 0.000 0.521 253 V N 3.375 123.326 119.914 0.062 0.000 2.515 253 V HA -0.038 4.080 4.120 -0.003 0.000 0.250 253 V C 2.513 178.691 176.094 0.141 0.000 1.058 253 V CA 2.846 65.208 62.300 0.104 0.000 1.064 253 V CB -0.651 31.235 31.823 0.105 0.000 0.675 253 V HN 0.798 nan 8.190 nan 0.000 0.461 254 G N -0.561 108.306 108.800 0.112 0.000 2.434 254 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.214 254 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.214 254 G C 1.785 176.746 174.900 0.101 0.000 1.202 254 G CA 0.963 46.126 45.100 0.105 0.000 0.788 254 G HN 0.683 nan 8.290 nan 0.000 0.539 255 A N -0.128 122.760 122.820 0.114 0.000 1.902 255 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 255 A C 2.141 179.782 177.584 0.094 0.000 1.181 255 A CA 1.947 54.050 52.037 0.110 0.000 0.623 255 A CB -0.926 18.168 19.000 0.157 0.000 0.818 255 A HN 0.568 nan 8.150 nan 0.000 0.443 256 H N -0.346 118.742 119.070 0.029 0.000 2.290 256 H HA -0.111 4.443 4.556 -0.004 0.000 0.298 256 H C 2.100 177.426 175.328 -0.004 0.000 1.087 256 H CA 2.186 58.241 56.048 0.013 0.000 1.291 256 H CB -0.119 29.654 29.762 0.017 0.000 1.369 256 H HN 0.219 nan 8.280 nan 0.000 0.492 257 V N 0.626 120.548 119.914 0.012 0.000 2.343 257 V HA -0.218 3.900 4.120 -0.003 0.000 0.247 257 V C 2.911 178.940 176.094 -0.110 0.000 1.051 257 V CA 1.400 63.667 62.300 -0.054 0.000 1.036 257 V CB -0.388 31.475 31.823 0.067 0.000 0.654 257 V HN 0.262 nan 8.190 nan 0.000 0.451 258 V N -0.513 119.362 119.914 -0.065 0.000 2.427 258 V HA -0.285 3.832 4.120 -0.003 0.000 0.248 258 V C 2.404 178.372 176.094 -0.210 0.000 1.051 258 V CA 2.132 64.361 62.300 -0.118 0.000 1.048 258 V CB -0.626 31.172 31.823 -0.042 0.000 0.666 258 V HN 0.563 nan 8.190 nan 0.000 0.456 259 Q N 0.276 119.984 119.800 -0.153 0.000 2.061 259 Q HA -0.169 4.169 4.340 -0.003 0.000 0.204 259 Q C 2.086 177.989 176.000 -0.162 0.000 0.984 259 Q CA 2.272 58.000 55.803 -0.125 0.000 0.846 259 Q CB -0.617 28.065 28.738 -0.093 0.000 0.902 259 Q HN 0.443 nan 8.270 nan 0.000 0.421 260 V N 0.404 120.158 119.914 -0.267 0.000 2.332 260 V HA -0.272 3.846 4.120 -0.003 0.000 0.248 260 V C 2.326 178.261 176.094 -0.265 0.000 1.055 260 V CA 1.823 63.956 62.300 -0.278 0.000 1.038 260 V CB -0.603 31.013 31.823 -0.346 0.000 0.651 260 V HN 0.378 nan 8.190 nan 0.000 0.450 261 L N -1.395 119.648 121.223 -0.299 0.000 2.017 261 L HA -0.212 4.125 4.340 -0.003 0.000 0.208 261 L C 2.503 179.082 176.870 -0.485 0.000 1.073 261 L CA 2.090 56.719 54.840 -0.353 0.000 0.745 261 L CB -0.745 41.120 42.059 -0.324 0.000 0.894 261 L HN 0.406 nan 8.230 nan 0.000 0.432 262 Y N 1.284 121.114 120.300 -0.783 0.000 2.128 262 Y HA -0.322 4.226 4.550 -0.003 0.000 0.284 262 Y C 2.303 178.053 175.900 -0.250 0.000 1.154 262 Y CA 1.911 59.635 58.100 -0.627 0.000 1.149 262 Y CB -0.313 37.861 38.460 -0.477 0.000 0.976 262 Y HN 0.222 nan 8.280 nan 0.000 0.505 263 D N -0.203 120.045 120.400 -0.253 0.000 2.117 263 D HA -0.198 4.440 4.640 -0.003 0.000 0.197 263 D C 1.855 178.007 176.300 -0.246 0.000 0.987 263 D CA 1.334 55.181 54.000 -0.254 0.000 0.829 263 D CB -0.435 40.289 40.800 -0.127 0.000 0.961 263 D HN 0.476 nan 8.370 nan 0.000 0.460 264 N N 0.434 119.003 118.700 -0.219 0.000 2.188 264 N HA -0.096 4.642 4.740 -0.003 0.000 0.184 264 N C 1.754 177.188 175.510 -0.126 0.000 1.018 264 N CA 1.041 53.989 53.050 -0.171 0.000 0.858 264 N CB 0.028 38.396 38.487 -0.198 0.000 0.989 264 N HN 0.093 nan 8.380 nan 0.000 0.426 265 A N 0.974 123.724 122.820 -0.117 0.000 1.902 265 A HA -0.072 4.246 4.320 -0.003 0.000 0.217 265 A C 2.540 180.065 177.584 -0.100 0.000 1.181 265 A CA 1.132 53.158 52.037 -0.018 0.000 0.623 265 A CB -0.755 18.356 19.000 0.186 0.000 0.818 265 A HN 0.090 nan 8.150 nan 0.000 0.443 266 V N 0.483 120.242 119.914 -0.259 0.000 2.343 266 V HA -0.259 3.859 4.120 -0.003 0.000 0.247 266 V C 2.569 178.577 176.094 -0.142 0.000 1.051 266 V CA 2.306 64.454 62.300 -0.253 0.000 1.036 266 V CB -0.600 30.968 31.823 -0.425 0.000 0.654 266 V HN 0.635 nan 8.190 nan 0.000 0.451 267 K N 0.278 120.598 120.400 -0.133 0.000 2.209 267 K HA -0.135 4.183 4.320 -0.003 0.000 0.204 267 K C 1.988 178.555 176.600 -0.056 0.000 1.048 267 K CA 1.282 57.519 56.287 -0.084 0.000 0.940 267 K CB -0.039 32.410 32.500 -0.084 0.000 0.729 267 K HN 0.373 nan 8.250 nan 0.000 0.451 268 R N 0.397 120.869 120.500 -0.048 0.000 2.320 268 R HA 0.095 4.433 4.340 -0.003 0.000 0.211 268 R C -0.253 176.040 176.300 -0.010 0.000 0.931 268 R CA 0.244 56.332 56.100 -0.019 0.000 1.071 268 R CB -0.145 30.155 30.300 0.000 0.000 1.025 268 R HN 0.346 nan 8.270 nan 0.000 0.495 269 N N 0.366 119.053 118.700 -0.021 0.000 2.725 269 N HA -0.194 4.544 4.740 -0.003 0.000 0.249 269 N C -0.796 174.721 175.510 0.010 0.000 1.103 269 N CA 0.308 53.353 53.050 -0.008 0.000 0.707 269 N CB -1.118 37.368 38.487 -0.002 0.000 1.043 269 N HN 0.265 nan 8.380 nan 0.000 0.553 270 I N 0.669 121.249 120.570 0.017 0.000 2.598 270 I HA -0.047 4.121 4.170 -0.003 0.000 0.284 270 I C 0.842 176.987 176.117 0.047 0.000 1.140 270 I CA 0.124 61.449 61.300 0.041 0.000 1.420 270 I CB 0.289 38.329 38.000 0.066 0.000 1.387 270 I HN 0.136 nan 8.210 nan 0.000 0.553 271 D N 7.533 127.962 120.400 0.048 0.000 2.346 271 D HA 0.099 4.737 4.640 -0.003 0.000 0.267 271 D C -0.891 175.447 176.300 0.063 0.000 1.320 271 D CA -0.163 53.871 54.000 0.056 0.000 0.951 271 D CB 0.480 41.313 40.800 0.056 0.000 1.079 271 D HN 0.169 nan 8.370 nan 0.000 0.509 272 L N 4.870 126.138 121.223 0.076 0.000 2.305 272 L HA 0.463 4.801 4.340 -0.003 0.000 0.284 272 L C -0.788 176.135 176.870 0.088 0.000 1.013 272 L CA -0.470 54.417 54.840 0.078 0.000 0.819 272 L CB 1.117 43.259 42.059 0.138 0.000 1.227 272 L HN 0.208 nan 8.230 nan 0.000 0.417 273 R N 6.178 126.723 120.500 0.075 0.000 2.337 273 R HA 0.557 4.895 4.340 -0.003 0.000 0.319 273 R C -0.645 175.706 176.300 0.085 0.000 0.954 273 R CA -0.868 55.289 56.100 0.094 0.000 0.840 273 R CB 1.449 31.819 30.300 0.117 0.000 1.164 273 R HN 0.521 nan 8.270 nan 0.000 0.472 274 M N 1.581 121.240 119.600 0.098 0.000 2.163 274 M HA 0.125 4.603 4.480 -0.003 0.000 0.305 274 M C 0.680 177.050 176.300 0.116 0.000 1.166 274 M CA -0.205 55.153 55.300 0.095 0.000 1.132 274 M CB 0.070 32.730 32.600 0.100 0.000 1.413 274 M HN 0.584 nan 8.290 nan 0.000 0.478 275 N N 0.149 118.913 118.700 0.107 0.000 2.716 275 N HA -0.142 4.596 4.740 -0.003 0.000 0.250 275 N C -0.977 174.564 175.510 0.052 0.000 1.033 275 N CA 0.753 53.861 53.050 0.096 0.000 0.727 275 N CB -1.403 37.200 38.487 0.192 0.000 0.950 275 N HN 0.663 nan 8.380 nan 0.000 0.541 276 T N 0.548 115.124 114.554 0.037 0.000 2.930 276 T HA 0.274 4.622 4.350 -0.003 0.000 0.313 276 T C 0.273 174.959 174.700 -0.024 0.000 1.019 276 T CA -0.601 61.505 62.100 0.009 0.000 1.004 276 T CB 1.940 70.841 68.868 0.054 0.000 0.987 276 T HN 0.168 nan 8.240 nan 0.000 0.456 277 R N 1.993 122.456 120.500 -0.062 0.000 2.265 277 R HA 0.594 4.932 4.340 -0.003 0.000 0.319 277 R C 0.590 176.857 176.300 -0.056 0.000 1.006 277 R CA -0.440 55.629 56.100 -0.051 0.000 0.880 277 R CB 0.703 30.965 30.300 -0.063 0.000 1.077 277 R HN 0.746 nan 8.270 nan 0.000 0.454 278 G N 4.221 113.004 108.800 -0.028 0.000 2.378 278 G HA2 0.195 4.153 3.960 -0.003 0.000 0.255 278 G HA3 0.195 4.153 3.960 -0.003 0.000 0.255 278 G C 0.507 175.406 174.900 -0.002 0.000 1.270 278 G CA -0.448 44.642 45.100 -0.016 0.000 0.876 278 G HN 0.566 nan 8.290 nan 0.000 0.521 279 I N 0.597 121.176 120.570 0.015 0.000 3.812 279 I HA 0.251 4.419 4.170 -0.003 0.000 0.292 279 I C 0.753 176.886 176.117 0.027 0.000 1.206 279 I CA 0.742 62.065 61.300 0.039 0.000 1.370 279 I CB 0.098 38.164 38.000 0.110 0.000 1.328 279 I HN 0.521 nan 8.210 nan 0.000 0.453 280 E N 1.235 121.449 120.200 0.023 0.000 2.287 280 E HA 0.344 4.692 4.350 -0.003 0.000 0.274 280 E C -1.394 175.212 176.600 0.009 0.000 0.896 280 E CA -0.234 56.168 56.400 0.004 0.000 0.788 280 E CB 2.897 32.588 29.700 -0.014 0.000 1.244 280 E HN -0.199 nan 8.360 nan 0.000 0.408 281 V N 5.453 125.369 119.914 0.005 0.000 2.572 281 V HA 0.146 4.264 4.120 -0.003 0.000 0.291 281 V C 0.317 176.411 176.094 -0.001 0.000 1.039 281 V CA 0.112 62.421 62.300 0.014 0.000 1.055 281 V CB 0.521 32.347 31.823 0.006 0.000 0.969 281 V HN 0.578 nan 8.190 nan 0.000 0.482 282 L N 6.347 127.578 121.223 0.014 0.000 2.309 282 L HA 0.594 4.932 4.340 -0.003 0.000 0.282 282 L C 0.103 176.971 176.870 -0.004 0.000 1.036 282 L CA -0.519 54.305 54.840 -0.026 0.000 0.806 282 L CB 1.109 43.129 42.059 -0.066 0.000 1.220 282 L HN 0.559 nan 8.230 nan 0.000 0.429 283 K N 1.115 121.500 120.400 -0.025 0.000 2.328 283 K HA 0.416 4.734 4.320 -0.003 0.000 0.246 283 K C -1.142 175.450 176.600 -0.014 0.000 0.955 283 K CA -0.982 55.301 56.287 -0.006 0.000 0.817 283 K CB 2.218 34.710 32.500 -0.013 0.000 1.208 283 K HN 0.575 nan 8.250 nan 0.000 0.432 284 D N -0.543 119.863 120.400 0.010 0.000 2.469 284 D HA -0.033 4.605 4.640 -0.003 0.000 0.278 284 D C 0.408 176.707 176.300 -0.000 0.000 1.231 284 D CA -0.334 53.670 54.000 0.008 0.000 1.075 284 D CB 0.096 40.915 40.800 0.032 0.000 1.121 284 D HN 0.630 nan 8.370 nan 0.000 0.571 285 D N -2.184 118.217 120.400 0.002 0.000 2.355 285 D HA -0.031 4.607 4.640 -0.003 0.000 0.218 285 D C 0.861 177.163 176.300 0.003 0.000 1.004 285 D CA 0.408 54.407 54.000 -0.002 0.000 0.880 285 D CB -0.106 40.692 40.800 -0.002 0.000 0.911 285 D HN 0.264 nan 8.370 nan 0.000 0.528 286 K N -0.319 120.088 120.400 0.012 0.000 2.372 286 K HA 0.267 4.585 4.320 -0.003 0.000 0.200 286 K C 1.017 177.626 176.600 0.014 0.000 1.022 286 K CA 0.246 56.542 56.287 0.015 0.000 1.125 286 K CB 0.839 33.354 32.500 0.025 0.000 0.855 286 K HN 0.214 nan 8.250 nan 0.000 0.524 287 G N 2.505 111.310 108.800 0.008 0.000 2.160 287 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.251 287 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.251 287 G C 0.193 175.100 174.900 0.011 0.000 1.008 287 G CA 0.774 45.875 45.100 0.002 0.000 0.724 287 G HN 0.419 nan 8.290 nan 0.000 0.514 288 T N -2.611 111.963 114.554 0.035 0.000 2.925 288 T HA 0.716 5.064 4.350 -0.003 0.000 0.285 288 T C 0.693 175.432 174.700 0.065 0.000 1.021 288 T CA -0.007 62.130 62.100 0.062 0.000 1.042 288 T CB 2.165 71.112 68.868 0.132 0.000 1.037 288 T HN 1.730 nan 8.240 nan 0.000 0.481 289 V N 2.953 122.909 119.914 0.069 0.000 2.740 289 V HA 0.370 4.488 4.120 -0.003 0.000 0.303 289 V C 0.820 176.990 176.094 0.126 0.000 1.054 289 V CA 0.440 62.788 62.300 0.079 0.000 1.106 289 V CB 0.286 32.147 31.823 0.064 0.000 0.957 289 V HN 1.160 nan 8.190 nan 0.000 0.486 290 K N 4.056 124.527 120.400 0.119 0.000 2.438 290 K HA 0.694 5.012 4.320 -0.003 0.000 0.206 290 K C 0.491 177.231 176.600 0.234 0.000 1.081 290 K CA 0.233 56.616 56.287 0.161 0.000 1.053 290 K CB 0.897 33.474 32.500 0.128 0.000 0.908 290 K HN 1.298 nan 8.250 nan 0.000 0.556 291 G N 1.107 110.029 108.800 0.203 0.000 2.368 291 G HA2 0.270 4.228 3.960 -0.003 0.000 0.269 291 G HA3 0.270 4.228 3.960 -0.003 0.000 0.269 291 G C -2.158 172.863 174.900 0.202 0.000 1.291 291 G CA -0.608 44.652 45.100 0.266 0.000 0.903 291 G HN 0.136 nan 8.290 nan 0.000 0.483 292 I N -0.278 120.443 120.570 0.251 0.000 2.710 292 I HA 0.561 4.729 4.170 -0.003 0.000 0.290 292 I C -1.519 174.713 176.117 0.191 0.000 1.318 292 I CA -0.957 60.441 61.300 0.162 0.000 1.045 292 I CB 1.821 39.882 38.000 0.101 0.000 1.307 292 I HN 0.742 nan 8.210 nan 0.000 0.424 293 L N 9.194 130.493 121.223 0.126 0.000 2.319 293 L HA 0.632 4.970 4.340 -0.003 0.000 0.280 293 L C -0.679 176.212 176.870 0.035 0.000 1.099 293 L CA 0.165 55.075 54.840 0.117 0.000 0.828 293 L CB 1.235 43.337 42.059 0.072 0.000 1.150 293 L HN 0.412 nan 8.230 nan 0.000 0.442 294 V N 2.315 122.173 119.914 -0.094 0.000 3.046 294 V HA 0.663 4.781 4.120 -0.003 0.000 0.316 294 V C -0.728 175.235 176.094 -0.219 0.000 1.104 294 V CA -1.046 61.135 62.300 -0.198 0.000 1.006 294 V CB 1.808 33.411 31.823 -0.366 0.000 1.058 294 V HN 0.838 nan 8.190 nan 0.000 0.440 295 K N 1.529 121.781 120.400 -0.247 0.000 2.483 295 K HA 0.637 4.955 4.320 -0.003 0.000 0.256 295 K C -0.010 176.432 176.600 -0.263 0.000 0.961 295 K CA -0.244 55.797 56.287 -0.411 0.000 0.873 295 K CB 1.145 33.293 32.500 -0.587 0.000 1.107 295 K HN 1.239 nan 8.250 nan 0.000 0.432 296 G N 3.486 112.187 108.800 -0.164 0.000 2.370 296 G HA2 0.097 4.055 3.960 -0.003 0.000 0.272 296 G HA3 0.097 4.055 3.960 -0.003 0.000 0.272 296 G C 0.688 175.515 174.900 -0.121 0.000 1.208 296 G CA -0.573 44.517 45.100 -0.018 0.000 0.856 296 G HN 0.882 nan 8.290 nan 0.000 0.500 297 M N 2.552 122.050 119.600 -0.171 0.000 2.117 297 M HA -0.088 4.390 4.480 -0.003 0.000 0.262 297 M C 1.340 177.312 176.300 -0.547 0.000 1.065 297 M CA 1.753 56.807 55.300 -0.411 0.000 1.114 297 M CB -0.049 32.201 32.600 -0.584 0.000 1.361 297 M HN 0.702 nan 8.290 nan 0.000 0.408 298 Y N -0.835 119.477 120.300 0.020 0.000 2.522 298 Y HA 0.148 4.697 4.550 -0.003 0.000 0.277 298 Y C 1.831 177.749 175.900 0.029 0.000 1.104 298 Y CA 0.212 58.331 58.100 0.033 0.000 1.260 298 Y CB 0.291 38.782 38.460 0.050 0.000 1.151 298 Y HN 0.032 nan 8.280 nan 0.000 0.539 299 K N 0.154 120.640 120.400 0.145 0.000 2.358 299 K HA 0.373 4.691 4.320 -0.003 0.000 0.197 299 K C 0.853 177.508 176.600 0.091 0.000 1.025 299 K CA 0.781 57.130 56.287 0.104 0.000 1.104 299 K CB 0.668 33.203 32.500 0.058 0.000 0.855 299 K HN 0.378 nan 8.250 nan 0.000 0.531 300 G N 1.084 109.910 108.800 0.043 0.000 2.587 300 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.212 300 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.212 300 G C -1.012 173.900 174.900 0.020 0.000 1.327 300 G CA -0.837 44.265 45.100 0.003 0.000 0.898 300 G HN 0.105 nan 8.290 nan 0.000 0.551 301 Y N 0.771 121.124 120.300 0.089 0.000 2.359 301 Y HA 0.542 5.090 4.550 -0.004 0.000 0.330 301 Y C 0.977 176.991 175.900 0.191 0.000 1.143 301 Y CA 1.265 59.404 58.100 0.066 0.000 1.318 301 Y CB 0.800 39.291 38.460 0.051 0.000 1.234 301 Y HN 0.800 nan 8.280 nan 0.000 0.522 302 Y N 0.683 121.131 120.300 0.247 0.000 2.689 302 Y HA 0.603 5.151 4.550 -0.003 0.000 0.333 302 Y C -1.688 174.398 175.900 0.311 0.000 1.208 302 Y CA -2.408 55.823 58.100 0.219 0.000 1.055 302 Y CB 1.002 39.491 38.460 0.048 0.000 1.304 302 Y HN 0.579 nan 8.280 nan 0.000 0.455 303 W N 0.867 122.312 121.300 0.242 0.000 2.882 303 W HA 0.839 5.497 4.660 -0.003 0.000 0.345 303 W C -2.389 174.277 176.519 0.245 0.000 1.125 303 W CA -1.654 55.762 57.345 0.119 0.000 1.167 303 W CB 0.981 30.490 29.460 0.083 0.000 1.431 303 W HN 0.533 nan 8.180 nan 0.000 0.543 304 V N 2.845 122.887 119.914 0.214 0.000 2.448 304 V HA 0.262 4.380 4.120 -0.003 0.000 0.295 304 V C 0.080 176.234 176.094 0.100 0.000 1.025 304 V CA -1.010 61.324 62.300 0.056 0.000 0.859 304 V CB 1.446 33.354 31.823 0.142 0.000 0.988 304 V HN 0.535 nan 8.190 nan 0.000 0.431 305 K N 3.576 123.905 120.400 -0.119 0.000 2.234 305 K HA 0.758 5.076 4.320 -0.003 0.000 0.282 305 K C -0.421 176.245 176.600 0.111 0.000 1.039 305 K CA -0.026 56.312 56.287 0.086 0.000 0.928 305 K CB 1.073 33.524 32.500 -0.082 0.000 1.039 305 K HN 0.922 nan 8.250 nan 0.000 0.470 306 A N 3.421 126.343 122.820 0.171 0.000 2.608 306 A HA 0.237 4.555 4.320 -0.003 0.000 0.292 306 A C -0.552 177.134 177.584 0.170 0.000 1.066 306 A CA -0.765 51.357 52.037 0.141 0.000 0.676 306 A CB 1.201 20.281 19.000 0.133 0.000 1.277 306 A HN 0.803 nan 8.150 nan 0.000 0.413 307 D N 0.338 120.844 120.400 0.176 0.000 2.194 307 D HA 0.272 4.910 4.640 -0.003 0.000 0.204 307 D C 0.838 177.340 176.300 0.337 0.000 0.964 307 D CA 2.049 56.195 54.000 0.245 0.000 0.846 307 D CB 0.294 41.226 40.800 0.219 0.000 0.962 307 D HN 0.843 nan 8.370 nan 0.000 0.490 308 A N 0.187 123.167 122.820 0.266 0.000 2.449 308 A HA 0.580 4.897 4.320 -0.003 0.000 0.302 308 A C -0.968 176.726 177.584 0.183 0.000 1.048 308 A CA -0.532 51.654 52.037 0.249 0.000 0.708 308 A CB 2.119 21.305 19.000 0.310 0.000 1.274 308 A HN -0.096 nan 8.150 nan 0.000 0.410 309 V N 2.743 122.758 119.914 0.168 0.000 2.540 309 V HA 0.483 4.601 4.120 -0.003 0.000 0.302 309 V C -0.604 175.590 176.094 0.166 0.000 1.035 309 V CA -0.237 62.142 62.300 0.133 0.000 0.873 309 V CB 1.606 33.484 31.823 0.092 0.000 0.992 309 V HN 0.727 nan 8.190 nan 0.000 0.428 310 I N 5.573 126.223 120.570 0.133 0.000 2.382 310 I HA 0.333 4.501 4.170 -0.003 0.000 0.285 310 I C -0.879 175.290 176.117 0.087 0.000 1.007 310 I CA -0.608 60.776 61.300 0.140 0.000 1.142 310 I CB 1.553 39.611 38.000 0.097 0.000 1.289 310 I HN 0.235 nan 8.210 nan 0.000 0.453 311 L N 5.977 127.249 121.223 0.082 0.000 2.278 311 L HA 0.438 4.776 4.340 -0.003 0.000 0.287 311 L C 0.687 177.590 176.870 0.055 0.000 1.072 311 L CA 0.094 54.965 54.840 0.052 0.000 0.819 311 L CB 0.870 42.950 42.059 0.035 0.000 1.176 311 L HN 0.730 nan 8.230 nan 0.000 0.435 312 A N 1.845 124.692 122.820 0.045 0.000 3.176 312 A HA 0.325 4.643 4.320 -0.003 0.000 0.265 312 A C 0.939 178.545 177.584 0.037 0.000 0.936 312 A CA -0.102 51.966 52.037 0.051 0.000 1.033 312 A CB -0.128 18.907 19.000 0.057 0.000 1.158 312 A HN 0.707 nan 8.150 nan 0.000 0.485 313 T N -2.939 111.634 114.554 0.032 0.000 3.107 313 T HA 0.464 4.812 4.350 -0.003 0.000 0.249 313 T C 1.207 175.924 174.700 0.028 0.000 1.096 313 T CA 0.853 62.969 62.100 0.027 0.000 1.012 313 T CB -0.179 68.704 68.868 0.025 0.000 0.977 313 T HN 2.062 nan 8.240 nan 0.000 0.527 314 G N 0.269 109.083 108.800 0.024 0.000 2.693 314 G HA2 0.197 4.155 3.960 -0.003 0.000 0.226 314 G HA3 0.197 4.155 3.960 -0.003 0.000 0.226 314 G C 0.159 175.049 174.900 -0.016 0.000 1.354 314 G CA -0.533 44.566 45.100 -0.001 0.000 0.873 314 G HN 0.884 nan 8.290 nan 0.000 0.562 315 G N -1.688 107.063 108.800 -0.081 0.000 2.543 315 G HA2 0.738 4.696 3.960 -0.003 0.000 0.267 315 G HA3 0.738 4.696 3.960 -0.003 0.000 0.267 315 G C 0.293 175.221 174.900 0.046 0.000 1.406 315 G CA 0.317 45.358 45.100 -0.098 0.000 1.048 315 G HN 1.800 nan 8.290 nan 0.000 0.548 316 F N -2.263 117.638 119.950 -0.082 0.000 2.810 316 F HA 0.647 5.172 4.527 -0.003 0.000 0.353 316 F C 1.336 177.114 175.800 -0.036 0.000 1.227 316 F CA -0.335 57.638 58.000 -0.045 0.000 1.210 316 F CB 0.291 39.268 39.000 -0.039 0.000 1.039 316 F HN 0.364 nan 8.300 nan 0.000 0.509 317 A N 0.558 123.221 122.820 -0.262 0.000 2.168 317 A HA -0.038 4.280 4.320 -0.003 0.000 0.215 317 A C 2.303 179.863 177.584 -0.040 0.000 1.152 317 A CA 0.809 52.717 52.037 -0.215 0.000 0.716 317 A CB -0.330 18.554 19.000 -0.194 0.000 0.794 317 A HN 0.432 nan 8.150 nan 0.000 0.465 318 K N 0.240 120.648 120.400 0.013 0.000 2.296 318 K HA -0.074 4.244 4.320 -0.003 0.000 0.200 318 K C 0.174 176.819 176.600 0.076 0.000 1.048 318 K CA 0.230 56.546 56.287 0.047 0.000 0.966 318 K CB -0.113 32.420 32.500 0.055 0.000 0.754 318 K HN 0.390 nan 8.250 nan 0.000 0.466 319 N N 2.372 121.140 118.700 0.113 0.000 2.549 319 N HA -0.053 4.685 4.740 -0.003 0.000 0.267 319 N C 0.387 175.972 175.510 0.124 0.000 1.182 319 N CA 0.164 53.290 53.050 0.127 0.000 1.019 319 N CB -0.106 38.483 38.487 0.170 0.000 1.380 319 N HN 0.218 nan 8.380 nan 0.000 0.505 320 N N 2.165 120.916 118.700 0.086 0.000 2.244 320 N HA -0.133 4.605 4.740 -0.003 0.000 0.183 320 N C 1.024 176.574 175.510 0.067 0.000 1.016 320 N CA 0.701 53.797 53.050 0.076 0.000 0.866 320 N CB 0.272 38.802 38.487 0.071 0.000 0.980 320 N HN 0.606 nan 8.380 nan 0.000 0.430 321 E N 0.879 121.113 120.200 0.057 0.000 2.077 321 E HA -0.206 4.142 4.350 -0.003 0.000 0.193 321 E C 2.111 178.731 176.600 0.034 0.000 0.989 321 E CA 0.794 57.216 56.400 0.037 0.000 0.800 321 E CB 0.032 29.746 29.700 0.024 0.000 0.746 321 E HN 0.321 nan 8.360 nan 0.000 0.452 322 R N 0.165 120.696 120.500 0.051 0.000 2.066 322 R HA -0.108 4.230 4.340 -0.003 0.000 0.232 322 R C 2.385 178.752 176.300 0.112 0.000 1.131 322 R CA 1.240 57.355 56.100 0.024 0.000 0.955 322 R CB -0.216 30.054 30.300 -0.049 0.000 0.851 322 R HN 0.017 nan 8.270 nan 0.000 0.432 323 V N 1.317 121.365 119.914 0.223 0.000 2.252 323 V HA -0.290 3.828 4.120 -0.003 0.000 0.249 323 V C 2.455 178.594 176.094 0.075 0.000 1.056 323 V CA 2.131 64.554 62.300 0.205 0.000 1.022 323 V CB -0.831 31.051 31.823 0.098 0.000 0.641 323 V HN 0.600 nan 8.190 nan 0.000 0.445 324 A N -0.867 121.975 122.820 0.037 0.000 2.070 324 A HA -0.223 4.094 4.320 -0.003 0.000 0.220 324 A C 2.252 179.835 177.584 -0.002 0.000 1.159 324 A CA 1.767 53.805 52.037 0.002 0.000 0.656 324 A CB -0.415 18.591 19.000 0.009 0.000 0.800 324 A HN 0.587 nan 8.150 nan 0.000 0.453 325 K N -0.746 119.656 120.400 0.003 0.000 2.155 325 K HA 0.078 4.396 4.320 -0.003 0.000 0.203 325 K C 1.596 178.184 176.600 -0.020 0.000 1.052 325 K CA 1.021 57.300 56.287 -0.013 0.000 0.948 325 K CB -0.192 32.293 32.500 -0.025 0.000 0.728 325 K HN 0.463 nan 8.250 nan 0.000 0.448 326 L N 0.075 121.297 121.223 -0.003 0.000 2.249 326 L HA 0.007 4.345 4.340 -0.003 0.000 0.207 326 L C 0.507 177.356 176.870 -0.034 0.000 1.090 326 L CA 0.500 55.331 54.840 -0.014 0.000 0.802 326 L CB 0.361 42.446 42.059 0.042 0.000 0.947 326 L HN 0.059 nan 8.230 nan 0.000 0.453 327 D N -1.183 119.200 120.400 -0.029 0.000 2.364 327 D HA 0.173 4.811 4.640 -0.003 0.000 0.251 327 D C -2.093 174.165 176.300 -0.070 0.000 1.282 327 D CA -1.646 52.319 54.000 -0.058 0.000 0.927 327 D CB 1.417 42.174 40.800 -0.071 0.000 1.267 327 D HN -0.198 nan 8.370 nan 0.000 0.531 328 P HA -0.123 nan 4.420 nan 0.000 0.221 328 P C 1.295 178.557 177.300 -0.063 0.000 1.145 328 P CA 0.921 63.994 63.100 -0.045 0.000 0.795 328 P CB 0.180 31.864 31.700 -0.027 0.000 0.775 329 S N -1.519 114.123 115.700 -0.096 0.000 2.555 329 S HA 0.006 4.474 4.470 -0.003 0.000 0.230 329 S C 1.486 175.880 174.600 -0.344 0.000 0.978 329 S CA 0.556 58.681 58.200 -0.125 0.000 0.934 329 S CB -1.166 61.971 63.200 -0.105 0.000 0.766 329 S HN 0.136 nan 8.310 nan 0.000 0.533 330 L N 0.389 121.373 121.223 -0.398 0.000 2.607 330 L HA 0.323 4.661 4.340 -0.003 0.000 0.228 330 L C 0.958 177.676 176.870 -0.254 0.000 1.123 330 L CA -0.204 54.217 54.840 -0.699 0.000 0.890 330 L CB -0.044 41.726 42.059 -0.481 0.000 1.103 330 L HN 0.214 nan 8.230 nan 0.000 0.468 331 K N 0.830 121.189 120.400 -0.068 0.000 2.451 331 K HA 0.196 4.514 4.320 -0.003 0.000 0.280 331 K C 1.153 177.856 176.600 0.172 0.000 1.020 331 K CA 0.973 57.288 56.287 0.048 0.000 1.008 331 K CB 0.446 32.967 32.500 0.035 0.000 0.917 331 K HN 0.195 nan 8.250 nan 0.000 0.478 332 G N 3.378 112.275 108.800 0.162 0.000 2.176 332 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.253 332 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.253 332 G C -0.182 174.855 174.900 0.228 0.000 0.979 332 G CA -0.147 45.052 45.100 0.165 0.000 0.641 332 G HN 0.497 nan 8.290 nan 0.000 0.530 333 F N 0.943 120.893 119.950 0.001 0.000 2.459 333 F HA 0.585 5.110 4.527 -0.003 0.000 0.346 333 F C 1.469 177.266 175.800 -0.005 0.000 1.128 333 F CA -1.227 56.771 58.000 -0.004 0.000 1.268 333 F CB 0.478 39.480 39.000 0.003 0.000 1.161 333 F HN 0.028 nan 8.300 nan 0.000 0.583 334 I N 1.429 122.056 120.570 0.094 0.000 2.696 334 I HA 0.083 4.251 4.170 -0.003 0.000 0.284 334 I C 0.515 176.684 176.117 0.086 0.000 1.129 334 I CA 0.150 61.477 61.300 0.045 0.000 1.410 334 I CB 0.929 38.911 38.000 -0.030 0.000 1.399 334 I HN 0.476 nan 8.210 nan 0.000 0.579 335 S N 1.573 117.307 115.700 0.056 0.000 2.638 335 S HA 0.301 4.769 4.470 -0.003 0.000 0.298 335 S C 0.824 175.448 174.600 0.040 0.000 1.111 335 S CA -0.443 57.796 58.200 0.065 0.000 1.027 335 S CB 1.296 64.525 63.200 0.048 0.000 1.064 335 S HN 0.752 nan 8.310 nan 0.000 0.525 336 T N 0.399 114.999 114.554 0.078 0.000 3.107 336 T HA 0.237 4.585 4.350 -0.003 0.000 0.249 336 T C 0.427 175.159 174.700 0.053 0.000 1.096 336 T CA -0.077 62.060 62.100 0.062 0.000 1.012 336 T CB -0.680 68.291 68.868 0.171 0.000 0.977 336 T HN 0.538 nan 8.240 nan 0.000 0.527 337 N N 2.138 120.861 118.700 0.037 0.000 2.463 337 N HA 0.305 5.043 4.740 -0.003 0.000 0.270 337 N C -0.172 175.349 175.510 0.017 0.000 1.205 337 N CA -0.844 52.219 53.050 0.022 0.000 0.974 337 N CB 0.823 39.314 38.487 0.006 0.000 1.197 337 N HN 0.461 nan 8.380 nan 0.000 0.504 338 Q N 0.783 120.606 119.800 0.038 0.000 2.454 338 Q HA 0.143 4.481 4.340 -0.003 0.000 0.247 338 Q C -2.053 173.979 176.000 0.053 0.000 1.028 338 Q CA -0.838 55.002 55.803 0.061 0.000 0.910 338 Q CB 0.195 28.992 28.738 0.100 0.000 1.276 338 Q HN 0.339 nan 8.270 nan 0.000 0.489 339 P HA -0.070 nan 4.420 nan 0.000 0.226 339 P C 0.475 177.861 177.300 0.144 0.000 1.153 339 P CA 1.473 64.634 63.100 0.101 0.000 0.777 339 P CB 0.054 31.846 31.700 0.153 0.000 0.794 340 G N -0.369 108.521 108.800 0.149 0.000 3.284 340 G HA2 0.283 4.241 3.960 -0.003 0.000 0.236 340 G HA3 0.283 4.241 3.960 -0.003 0.000 0.236 340 G C 0.703 175.657 174.900 0.091 0.000 1.158 340 G CA 0.077 45.253 45.100 0.126 0.000 0.774 340 G HN 0.344 nan 8.290 nan 0.000 0.545 341 A N 1.024 123.890 122.820 0.078 0.000 3.091 341 A HA 0.484 4.802 4.320 -0.003 0.000 0.264 341 A C 1.167 178.801 177.584 0.082 0.000 1.673 341 A CA -0.023 52.049 52.037 0.059 0.000 1.362 341 A CB -0.314 18.700 19.000 0.024 0.000 1.137 341 A HN 0.820 nan 8.150 nan 0.000 0.617 342 V N -1.667 118.306 119.914 0.099 0.000 3.477 342 V HA 0.564 4.682 4.120 -0.003 0.000 0.297 342 V C 0.966 177.137 176.094 0.128 0.000 1.433 342 V CA 0.530 62.902 62.300 0.120 0.000 1.052 342 V CB -0.550 31.321 31.823 0.081 0.000 0.895 342 V HN 1.635 nan 8.190 nan 0.000 0.438 343 G N 1.957 110.835 108.800 0.130 0.000 2.132 343 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.234 343 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.234 343 G C 0.471 175.376 174.900 0.008 0.000 0.989 343 G CA 0.578 45.730 45.100 0.087 0.000 0.676 343 G HN 0.720 nan 8.290 nan 0.000 0.522 344 D N 0.568 120.979 120.400 0.018 0.000 2.144 344 D HA -0.072 4.566 4.640 -0.003 0.000 0.199 344 D C 2.314 178.613 176.300 -0.001 0.000 0.984 344 D CA 1.752 55.753 54.000 0.001 0.000 0.834 344 D CB -1.205 39.599 40.800 0.008 0.000 0.955 344 D HN 0.738 nan 8.370 nan 0.000 0.465 345 G N 1.183 109.990 108.800 0.012 0.000 2.469 345 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.220 345 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.220 345 G C 1.947 176.847 174.900 -0.001 0.000 1.136 345 G CA 0.844 45.950 45.100 0.010 0.000 0.759 345 G HN 0.321 nan 8.290 nan 0.000 0.562 346 L N 0.338 121.557 121.223 -0.007 0.000 2.083 346 L HA -0.058 4.280 4.340 -0.003 0.000 0.209 346 L C 2.530 179.371 176.870 -0.047 0.000 1.083 346 L CA 1.131 55.953 54.840 -0.029 0.000 0.752 346 L CB -0.366 41.655 42.059 -0.063 0.000 0.899 346 L HN 0.120 nan 8.230 nan 0.000 0.433 347 D N -0.292 120.077 120.400 -0.051 0.000 2.117 347 D HA -0.150 4.488 4.640 -0.003 0.000 0.197 347 D C 2.327 178.606 176.300 -0.035 0.000 0.987 347 D CA 1.092 55.061 54.000 -0.051 0.000 0.829 347 D CB -0.284 40.488 40.800 -0.047 0.000 0.961 347 D HN 0.096 nan 8.370 nan 0.000 0.460 348 V N 1.570 121.470 119.914 -0.023 0.000 2.295 348 V HA -0.246 3.872 4.120 -0.003 0.000 0.246 348 V C 2.571 178.652 176.094 -0.021 0.000 1.049 348 V CA 1.825 64.115 62.300 -0.016 0.000 1.024 348 V CB -0.887 30.933 31.823 -0.005 0.000 0.648 348 V HN 0.187 nan 8.190 nan 0.000 0.447 349 A N -0.480 122.326 122.820 -0.022 0.000 1.883 349 A HA -0.281 4.037 4.320 -0.003 0.000 0.217 349 A C 2.207 179.769 177.584 -0.037 0.000 1.186 349 A CA 2.113 54.132 52.037 -0.029 0.000 0.624 349 A CB -0.532 18.452 19.000 -0.027 0.000 0.822 349 A HN 0.623 nan 8.150 nan 0.000 0.444 350 E N -0.329 119.846 120.200 -0.041 0.000 2.077 350 E HA -0.175 4.173 4.350 -0.003 0.000 0.193 350 E C 1.716 178.291 176.600 -0.041 0.000 0.989 350 E CA 1.082 57.455 56.400 -0.045 0.000 0.800 350 E CB -0.211 29.457 29.700 -0.053 0.000 0.746 350 E HN 0.553 nan 8.360 nan 0.000 0.452 351 N N 0.756 119.432 118.700 -0.039 0.000 2.223 351 N HA -0.121 4.617 4.740 -0.003 0.000 0.185 351 N C 1.442 176.931 175.510 -0.036 0.000 1.016 351 N CA 1.104 54.132 53.050 -0.037 0.000 0.863 351 N CB -0.213 38.254 38.487 -0.034 0.000 0.983 351 N HN 0.106 nan 8.380 nan 0.000 0.429 352 A N -0.441 122.358 122.820 -0.035 0.000 2.206 352 A HA 0.374 4.692 4.320 -0.003 0.000 0.211 352 A C 1.602 179.161 177.584 -0.041 0.000 1.158 352 A CA 1.140 53.156 52.037 -0.036 0.000 0.761 352 A CB -0.250 18.730 19.000 -0.034 0.000 0.801 352 A HN 0.356 nan 8.150 nan 0.000 0.473 353 G N -2.278 106.497 108.800 -0.041 0.000 2.201 353 G HA2 -0.004 3.954 3.960 -0.003 0.000 0.212 353 G HA3 -0.004 3.954 3.960 -0.003 0.000 0.212 353 G C 0.714 175.587 174.900 -0.045 0.000 0.994 353 G CA 0.054 45.129 45.100 -0.042 0.000 0.644 353 G HN 1.368 nan 8.290 nan 0.000 0.508 354 G N 0.524 109.295 108.800 -0.048 0.000 2.441 354 G HA2 0.650 4.608 3.960 -0.003 0.000 0.243 354 G HA3 0.650 4.608 3.960 -0.003 0.000 0.243 354 G C 0.398 175.272 174.900 -0.044 0.000 1.281 354 G CA 0.950 46.020 45.100 -0.050 0.000 0.854 354 G HN 1.511 nan 8.290 nan 0.000 0.560 355 A N 1.691 124.487 122.820 -0.041 0.000 2.303 355 A HA 0.760 5.078 4.320 -0.003 0.000 0.317 355 A C 0.098 177.663 177.584 -0.032 0.000 1.149 355 A CA -0.605 51.411 52.037 -0.035 0.000 0.822 355 A CB 0.833 19.815 19.000 -0.030 0.000 1.131 355 A HN 0.658 nan 8.150 nan 0.000 0.493 356 L N 0.988 122.193 121.223 -0.030 0.000 2.334 356 L HA 0.687 5.025 4.340 -0.003 0.000 0.270 356 L C 0.193 177.059 176.870 -0.007 0.000 1.018 356 L CA -0.766 54.062 54.840 -0.021 0.000 0.811 356 L CB 1.780 43.819 42.059 -0.033 0.000 1.271 356 L HN 0.961 nan 8.230 nan 0.000 0.443 357 K N -1.172 119.236 120.400 0.013 0.000 2.556 357 K HA 0.421 4.739 4.320 -0.003 0.000 0.274 357 K C -1.031 175.614 176.600 0.074 0.000 0.966 357 K CA -0.792 55.514 56.287 0.032 0.000 0.865 357 K CB 1.929 34.445 32.500 0.028 0.000 1.444 357 K HN 0.391 nan 8.250 nan 0.000 0.433 358 D N 0.424 120.889 120.400 0.108 0.000 3.059 358 D HA -0.163 4.475 4.640 -0.003 0.000 0.220 358 D C 0.814 177.207 176.300 0.155 0.000 1.169 358 D CA 1.101 55.238 54.000 0.229 0.000 0.902 358 D CB -0.530 40.447 40.800 0.296 0.000 1.116 358 D HN 0.626 nan 8.370 nan 0.000 0.417 359 M N -0.198 119.441 119.600 0.064 0.000 2.279 359 M HA -0.167 4.311 4.480 -0.003 0.000 0.264 359 M C 2.280 178.607 176.300 0.045 0.000 1.062 359 M CA 1.505 56.864 55.300 0.098 0.000 1.099 359 M CB -0.596 32.018 32.600 0.022 0.000 1.394 359 M HN 0.380 nan 8.290 nan 0.000 0.426 360 Q N -0.130 119.570 119.800 -0.167 0.000 2.369 360 Q HA -0.130 4.208 4.340 -0.003 0.000 0.206 360 Q C -0.428 175.386 176.000 -0.310 0.000 0.963 360 Q CA 0.837 56.476 55.803 -0.274 0.000 0.894 360 Q CB -0.724 27.764 28.738 -0.418 0.000 0.965 360 Q HN 0.396 nan 8.270 nan 0.000 0.475 361 Y N 1.428 121.757 120.300 0.048 0.000 2.556 361 Y HA 0.402 4.951 4.550 -0.002 0.000 0.352 361 Y C 0.069 175.978 175.900 0.014 0.000 1.006 361 Y CA -0.658 57.459 58.100 0.029 0.000 1.277 361 Y CB 0.297 38.777 38.460 0.034 0.000 1.136 361 Y HN -0.019 nan 8.280 nan 0.000 0.523 362 I N 3.247 123.875 120.570 0.097 0.000 2.378 362 I HA 0.239 4.407 4.170 -0.003 0.000 0.291 362 I C -0.241 175.893 176.117 0.028 0.000 0.992 362 I CA -0.891 60.412 61.300 0.004 0.000 1.154 362 I CB 1.711 39.674 38.000 -0.062 0.000 1.315 362 I HN 0.467 nan 8.210 nan 0.000 0.448 363 Q N 5.418 125.247 119.800 0.049 0.000 2.267 363 Q HA 0.624 4.962 4.340 -0.003 0.000 0.255 363 Q C -0.819 175.239 176.000 0.095 0.000 0.923 363 Q CA -0.627 55.222 55.803 0.077 0.000 0.925 363 Q CB 1.524 30.329 28.738 0.111 0.000 1.195 363 Q HN 0.783 nan 8.270 nan 0.000 0.417 364 A N 4.343 127.205 122.820 0.071 0.000 2.290 364 A HA 0.257 4.575 4.320 -0.003 0.000 0.310 364 A C -0.996 176.647 177.584 0.098 0.000 1.202 364 A CA -0.585 51.519 52.037 0.112 0.000 0.837 364 A CB 0.674 19.737 19.000 0.105 0.000 1.139 364 A HN 0.881 nan 8.150 nan 0.000 0.509 365 H N 4.599 123.674 119.070 0.008 0.000 2.646 365 H HA 0.201 4.755 4.556 -0.004 0.000 0.325 365 H C -1.722 173.560 175.328 -0.076 0.000 1.075 365 H CA -1.499 54.447 56.048 -0.169 0.000 1.421 365 H CB 1.711 31.212 29.762 -0.434 0.000 1.461 365 H HN 0.406 nan 8.280 nan 0.000 0.525 366 P HA -0.067 nan 4.420 nan 0.000 0.222 366 P C 0.412 177.775 177.300 0.104 0.000 1.153 366 P CA 0.865 63.987 63.100 0.036 0.000 0.798 366 P CB 0.261 31.935 31.700 -0.043 0.000 0.796 367 T N -2.176 112.538 114.554 0.266 0.000 3.390 367 T HA 0.468 4.816 4.350 -0.003 0.000 0.351 367 T C -0.292 174.365 174.700 -0.072 0.000 1.759 367 T CA -0.852 61.298 62.100 0.084 0.000 1.561 367 T CB -0.631 68.267 68.868 0.051 0.000 1.011 367 T HN -0.193 nan 8.240 nan 0.000 0.689 368 L N 2.619 123.783 121.223 -0.098 0.000 2.349 368 L HA 0.542 4.880 4.340 -0.003 0.000 0.275 368 L C 0.641 177.422 176.870 -0.149 0.000 1.115 368 L CA 0.090 54.838 54.840 -0.154 0.000 0.820 368 L CB 1.312 43.305 42.059 -0.110 0.000 1.135 368 L HN 0.617 nan 8.230 nan 0.000 0.445 369 S N 3.064 118.673 115.700 -0.153 0.000 2.525 369 S HA 0.076 4.543 4.470 -0.003 0.000 0.285 369 S C 1.305 175.831 174.600 -0.122 0.000 1.283 369 S CA -0.440 57.680 58.200 -0.134 0.000 1.072 369 S CB 0.624 63.769 63.200 -0.092 0.000 0.867 369 S HN 0.547 nan 8.310 nan 0.000 0.492 370 V N 6.412 126.243 119.914 -0.138 0.000 2.295 370 V HA -0.144 3.974 4.120 -0.003 0.000 0.246 370 V C 2.592 178.626 176.094 -0.100 0.000 1.049 370 V CA 2.239 64.459 62.300 -0.132 0.000 1.024 370 V CB -0.705 31.024 31.823 -0.157 0.000 0.648 370 V HN 0.936 nan 8.190 nan 0.000 0.447 371 K N -0.127 120.226 120.400 -0.078 0.000 2.097 371 K HA -0.104 4.214 4.320 -0.003 0.000 0.205 371 K C 1.946 178.513 176.600 -0.055 0.000 1.050 371 K CA 1.504 57.758 56.287 -0.054 0.000 0.938 371 K CB -0.339 32.146 32.500 -0.025 0.000 0.718 371 K HN 0.525 nan 8.250 nan 0.000 0.442 372 G N -1.087 107.685 108.800 -0.046 0.000 2.887 372 G HA2 0.106 4.063 3.960 -0.003 0.000 0.211 372 G HA3 0.106 4.063 3.960 -0.003 0.000 0.211 372 G C 0.776 175.632 174.900 -0.074 0.000 1.152 372 G CA 0.346 45.426 45.100 -0.034 0.000 0.769 372 G HN 0.455 nan 8.290 nan 0.000 0.541 373 G N -0.574 108.171 108.800 -0.091 0.000 2.203 373 G HA2 -0.087 3.870 3.960 -0.003 0.000 0.263 373 G HA3 -0.087 3.870 3.960 -0.003 0.000 0.263 373 G C 0.341 175.168 174.900 -0.121 0.000 1.012 373 G CA 0.906 45.939 45.100 -0.112 0.000 0.749 373 G HN 1.536 nan 8.290 nan 0.000 0.512 374 V N -3.584 116.271 119.914 -0.098 0.000 3.046 374 V HA 0.838 4.956 4.120 -0.003 0.000 0.316 374 V C 0.794 176.828 176.094 -0.100 0.000 1.104 374 V CA -1.249 60.996 62.300 -0.090 0.000 1.006 374 V CB 1.985 33.785 31.823 -0.039 0.000 1.058 374 V HN 0.431 nan 8.190 nan 0.000 0.440 375 M N 2.477 122.003 119.600 -0.123 0.000 2.239 375 M HA 0.390 4.868 4.480 -0.003 0.000 0.348 375 M C -0.991 175.197 176.300 -0.186 0.000 1.239 375 M CA 0.125 55.266 55.300 -0.266 0.000 1.114 375 M CB 0.968 33.358 32.600 -0.350 0.000 1.641 375 M HN 0.690 nan 8.290 nan 0.000 0.453 376 V N 4.822 124.539 119.914 -0.328 0.000 2.370 376 V HA 0.193 4.311 4.120 -0.003 0.000 0.283 376 V C 0.489 176.450 176.094 -0.222 0.000 1.023 376 V CA -0.633 61.386 62.300 -0.469 0.000 0.857 376 V CB 1.337 32.788 31.823 -0.621 0.000 0.985 376 V HN 0.941 nan 8.190 nan 0.000 0.443 377 T N 2.528 117.076 114.554 -0.009 0.000 2.932 377 T HA 0.003 4.351 4.350 -0.003 0.000 0.312 377 T C 1.223 175.959 174.700 0.061 0.000 1.071 377 T CA 0.327 62.475 62.100 0.080 0.000 1.128 377 T CB 0.616 69.563 68.868 0.132 0.000 0.984 377 T HN 0.955 nan 8.240 nan 0.000 0.549 378 E N 2.698 122.966 120.200 0.115 0.000 2.265 378 E HA -0.090 4.258 4.350 -0.003 0.000 0.196 378 E C 2.063 178.661 176.600 -0.004 0.000 0.996 378 E CA 1.076 57.491 56.400 0.025 0.000 0.832 378 E CB -0.376 29.307 29.700 -0.029 0.000 0.756 378 E HN 0.787 nan 8.360 nan 0.000 0.491 379 A N 0.139 122.966 122.820 0.012 0.000 2.019 379 A HA -0.134 4.184 4.320 -0.003 0.000 0.219 379 A C 2.296 179.852 177.584 -0.048 0.000 1.164 379 A CA 1.263 53.293 52.037 -0.010 0.000 0.644 379 A CB -0.470 18.532 19.000 0.003 0.000 0.805 379 A HN 0.227 nan 8.150 nan 0.000 0.449 380 V N -0.048 119.826 119.914 -0.067 0.000 2.287 380 V HA -0.300 3.818 4.120 -0.003 0.000 0.248 380 V C 2.643 178.668 176.094 -0.115 0.000 1.053 380 V CA 2.398 64.603 62.300 -0.158 0.000 1.027 380 V CB -0.791 30.912 31.823 -0.199 0.000 0.646 380 V HN 0.561 nan 8.190 nan 0.000 0.447 381 R N 0.099 120.560 120.500 -0.065 0.000 2.073 381 R HA -0.015 4.323 4.340 -0.003 0.000 0.229 381 R C 2.521 178.802 176.300 -0.032 0.000 1.120 381 R CA 1.214 57.285 56.100 -0.047 0.000 0.967 381 R CB -0.828 29.440 30.300 -0.053 0.000 0.862 381 R HN 0.571 nan 8.270 nan 0.000 0.436 382 G N 1.084 109.865 108.800 -0.031 0.000 2.450 382 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.220 382 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.220 382 G C 1.071 175.963 174.900 -0.014 0.000 1.130 382 G CA 0.840 45.929 45.100 -0.019 0.000 0.760 382 G HN 0.256 nan 8.290 nan 0.000 0.557 383 N N -0.027 118.654 118.700 -0.032 0.000 2.398 383 N HA 0.285 5.023 4.740 -0.003 0.000 0.188 383 N C 1.395 176.905 175.510 -0.000 0.000 1.122 383 N CA 0.943 53.976 53.050 -0.027 0.000 0.866 383 N CB 0.563 39.014 38.487 -0.060 0.000 0.970 383 N HN 0.414 nan 8.380 nan 0.000 0.462 384 G N -1.789 107.020 108.800 0.015 0.000 2.370 384 G HA2 -0.061 3.897 3.960 -0.003 0.000 0.174 384 G HA3 -0.061 3.897 3.960 -0.003 0.000 0.174 384 G C 0.161 175.100 174.900 0.064 0.000 1.002 384 G CA -0.153 44.992 45.100 0.074 0.000 0.730 384 G HN 0.466 nan 8.290 nan 0.000 0.497 385 A N 0.628 123.463 122.820 0.025 0.000 2.425 385 A HA 0.724 5.041 4.320 -0.003 0.000 0.242 385 A C 0.765 178.308 177.584 -0.067 0.000 1.077 385 A CA 0.430 52.509 52.037 0.069 0.000 0.781 385 A CB 0.045 19.131 19.000 0.143 0.000 1.020 385 A HN 1.477 nan 8.150 nan 0.000 0.494 386 I N -1.385 119.101 120.570 -0.139 0.000 2.947 386 I HA 0.700 4.868 4.170 -0.003 0.000 0.314 386 I C -0.757 175.271 176.117 -0.149 0.000 1.028 386 I CA -1.038 60.097 61.300 -0.275 0.000 1.077 386 I CB 1.344 39.045 38.000 -0.498 0.000 1.274 386 I HN 0.440 nan 8.210 nan 0.000 0.485 387 L N 3.721 124.806 121.223 -0.230 0.000 2.307 387 L HA 0.665 5.002 4.340 -0.003 0.000 0.284 387 L C -0.435 176.366 176.870 -0.116 0.000 1.023 387 L CA -0.897 53.839 54.840 -0.174 0.000 0.810 387 L CB 1.814 43.651 42.059 -0.370 0.000 1.231 387 L HN 0.604 nan 8.230 nan 0.000 0.423 388 V N -0.160 119.857 119.914 0.172 0.000 2.914 388 V HA 0.649 4.767 4.120 -0.003 0.000 0.314 388 V C -0.554 175.798 176.094 0.431 0.000 1.084 388 V CA -0.894 61.561 62.300 0.258 0.000 0.963 388 V CB 1.839 33.724 31.823 0.104 0.000 1.025 388 V HN 0.829 nan 8.190 nan 0.000 0.432 389 N N 2.505 121.401 118.700 0.327 0.000 2.495 389 N HA 0.410 5.148 4.740 -0.003 0.000 0.294 389 N C 0.723 176.293 175.510 0.100 0.000 1.276 389 N CA -0.735 52.363 53.050 0.080 0.000 0.973 389 N CB 0.198 38.590 38.487 -0.158 0.000 1.143 389 N HN 0.612 nan 8.380 nan 0.000 0.589 390 R N -0.834 119.695 120.500 0.048 0.000 2.193 390 R HA -0.053 4.285 4.340 -0.003 0.000 0.229 390 R C 0.331 176.625 176.300 -0.010 0.000 1.110 390 R CA 1.052 57.174 56.100 0.037 0.000 0.988 390 R CB -0.273 30.042 30.300 0.025 0.000 0.871 390 R HN 0.631 nan 8.270 nan 0.000 0.458 391 E N -0.642 119.557 120.200 -0.001 0.000 2.502 391 E HA 0.067 4.415 4.350 -0.003 0.000 0.194 391 E C 0.936 177.536 176.600 0.001 0.000 1.062 391 E CA 0.545 56.944 56.400 -0.002 0.000 0.867 391 E CB 0.275 29.981 29.700 0.009 0.000 0.888 391 E HN 0.458 nan 8.360 nan 0.000 0.510 392 G N 0.707 109.507 108.800 -0.000 0.000 2.148 392 G HA2 -0.344 3.614 3.960 -0.003 0.000 0.254 392 G HA3 -0.344 3.614 3.960 -0.003 0.000 0.254 392 G C 0.092 175.011 174.900 0.031 0.000 0.981 392 G CA 0.468 45.562 45.100 -0.012 0.000 0.670 392 G HN 0.262 nan 8.290 nan 0.000 0.528 393 K N -0.447 120.004 120.400 0.084 0.000 2.295 393 K HA 0.651 4.969 4.320 -0.003 0.000 0.239 393 K C 0.613 177.310 176.600 0.162 0.000 0.991 393 K CA -1.051 55.308 56.287 0.121 0.000 0.845 393 K CB 1.534 34.120 32.500 0.143 0.000 1.197 393 K HN 0.177 nan 8.250 nan 0.000 0.441 394 R N 0.761 121.327 120.500 0.110 0.000 2.582 394 R HA 0.184 4.522 4.340 -0.003 0.000 0.271 394 R C 0.244 176.409 176.300 -0.225 0.000 1.078 394 R CA 0.085 56.116 56.100 -0.115 0.000 1.127 394 R CB 0.219 30.447 30.300 -0.120 0.000 1.038 394 R HN 0.687 nan 8.270 nan 0.000 0.500 395 F N -1.834 117.716 119.950 -0.667 0.000 2.974 395 F HA 0.438 4.963 4.527 -0.003 0.000 0.357 395 F C -0.536 174.644 175.800 -1.032 0.000 1.114 395 F CA -0.616 56.936 58.000 -0.747 0.000 1.099 395 F CB 0.623 39.472 39.000 -0.252 0.000 1.205 395 F HN 0.217 nan 8.300 nan 0.000 0.535 396 V N 1.321 120.313 119.914 -1.536 0.000 3.147 396 V HA 0.405 4.523 4.120 -0.003 0.000 0.299 396 V C -1.408 174.361 176.094 -0.542 0.000 1.302 396 V CA -0.952 60.872 62.300 -0.794 0.000 1.015 396 V CB 1.972 33.497 31.823 -0.496 0.000 1.086 396 V HN 0.244 nan 8.190 nan 0.000 0.437 397 N N 2.961 121.565 118.700 -0.160 0.000 2.427 397 N HA 0.107 4.845 4.740 -0.003 0.000 0.269 397 N C 0.660 176.097 175.510 -0.122 0.000 1.235 397 N CA 0.575 53.601 53.050 -0.040 0.000 0.934 397 N CB 1.301 39.813 38.487 0.043 0.000 1.121 397 N HN 0.710 nan 8.380 nan 0.000 0.480 398 E N 2.554 122.670 120.200 -0.141 0.000 2.409 398 E HA -0.057 4.291 4.350 -0.003 0.000 0.198 398 E C 0.908 177.457 176.600 -0.086 0.000 1.024 398 E CA 0.817 57.129 56.400 -0.148 0.000 0.861 398 E CB -0.135 29.470 29.700 -0.159 0.000 0.788 398 E HN 0.830 nan 8.360 nan 0.000 0.521 399 I N -2.724 117.817 120.570 -0.050 0.000 3.877 399 I HA 0.278 4.446 4.170 -0.003 0.000 0.332 399 I C 0.674 176.770 176.117 -0.035 0.000 1.525 399 I CA -0.398 60.880 61.300 -0.037 0.000 1.146 399 I CB 0.364 38.355 38.000 -0.015 0.000 1.137 399 I HN -0.205 nan 8.210 nan 0.000 0.424 400 T N 1.950 116.479 114.554 -0.041 0.000 2.689 400 T HA 0.231 4.579 4.350 -0.003 0.000 0.308 400 T C 0.863 175.534 174.700 -0.048 0.000 1.021 400 T CA 0.441 62.522 62.100 -0.032 0.000 0.973 400 T CB 0.756 69.610 68.868 -0.022 0.000 1.113 400 T HN 0.586 nan 8.240 nan 0.000 0.522 401 T N 0.399 114.928 114.554 -0.043 0.000 2.828 401 T HA 0.318 4.666 4.350 -0.003 0.000 0.290 401 T C 1.234 175.892 174.700 -0.070 0.000 1.019 401 T CA -0.585 61.480 62.100 -0.058 0.000 1.031 401 T CB 0.457 69.296 68.868 -0.048 0.000 1.001 401 T HN 0.626 nan 8.240 nan 0.000 0.531 402 K N 0.603 120.945 120.400 -0.096 0.000 2.097 402 K HA -0.129 4.189 4.320 -0.003 0.000 0.206 402 K C 2.004 178.569 176.600 -0.058 0.000 1.049 402 K CA 1.687 57.903 56.287 -0.119 0.000 0.933 402 K CB -0.233 32.166 32.500 -0.168 0.000 0.717 402 K HN 0.792 nan 8.250 nan 0.000 0.442 403 D N 1.282 121.663 120.400 -0.032 0.000 2.097 403 D HA -0.193 4.445 4.640 -0.003 0.000 0.195 403 D C 1.407 177.709 176.300 0.004 0.000 0.989 403 D CA 1.406 55.403 54.000 -0.004 0.000 0.827 403 D CB -0.344 40.458 40.800 0.003 0.000 0.966 403 D HN 0.134 nan 8.370 nan 0.000 0.456 404 K N 0.517 120.916 120.400 -0.002 0.000 2.103 404 K HA 0.127 4.445 4.320 -0.003 0.000 0.204 404 K C 2.343 178.953 176.600 0.016 0.000 1.052 404 K CA 1.110 57.404 56.287 0.011 0.000 0.945 404 K CB -0.150 32.355 32.500 0.007 0.000 0.722 404 K HN 0.186 nan 8.250 nan 0.000 0.443 405 A N 1.148 123.964 122.820 -0.008 0.000 1.898 405 A HA -0.135 4.183 4.320 -0.003 0.000 0.216 405 A C 2.216 179.824 177.584 0.040 0.000 1.181 405 A CA 1.693 53.728 52.037 -0.002 0.000 0.620 405 A CB -0.530 18.437 19.000 -0.054 0.000 0.819 405 A HN 0.151 nan 8.150 nan 0.000 0.442 406 S N -0.055 115.661 115.700 0.026 0.000 2.353 406 S HA -0.096 4.372 4.470 -0.003 0.000 0.222 406 S C 2.351 176.996 174.600 0.075 0.000 1.035 406 S CA 1.352 59.587 58.200 0.058 0.000 1.025 406 S CB -0.535 62.704 63.200 0.065 0.000 0.902 406 S HN 0.807 nan 8.310 nan 0.000 0.440 407 A N 1.518 124.375 122.820 0.062 0.000 1.902 407 A HA 0.060 4.378 4.320 -0.003 0.000 0.217 407 A C 2.356 179.978 177.584 0.063 0.000 1.181 407 A CA 1.831 53.904 52.037 0.060 0.000 0.623 407 A CB -1.124 17.905 19.000 0.048 0.000 0.818 407 A HN 0.527 nan 8.150 nan 0.000 0.443 408 A N -0.135 122.740 122.820 0.093 0.000 1.902 408 A HA -0.072 4.246 4.320 -0.003 0.000 0.217 408 A C 2.133 179.773 177.584 0.092 0.000 1.181 408 A CA 1.517 53.643 52.037 0.148 0.000 0.623 408 A CB -0.584 18.567 19.000 0.251 0.000 0.818 408 A HN 0.505 nan 8.150 nan 0.000 0.443 409 I N -0.452 120.194 120.570 0.126 0.000 2.179 409 I HA -0.241 3.927 4.170 -0.003 0.000 0.242 409 I C 2.238 178.289 176.117 -0.110 0.000 1.088 409 I CA 1.111 62.405 61.300 -0.011 0.000 1.357 409 I CB -0.336 37.704 38.000 0.067 0.000 1.051 409 I HN 0.264 nan 8.210 nan 0.000 0.409 410 L N 0.588 121.794 121.223 -0.029 0.000 2.265 410 L HA -0.155 4.183 4.340 -0.003 0.000 0.215 410 L C 2.411 179.249 176.870 -0.054 0.000 1.117 410 L CA 0.856 55.679 54.840 -0.027 0.000 0.782 410 L CB -0.499 41.593 42.059 0.055 0.000 0.914 410 L HN 0.236 nan 8.230 nan 0.000 0.441 411 A N -1.588 121.191 122.820 -0.068 0.000 2.251 411 A HA 0.052 4.370 4.320 -0.003 0.000 0.209 411 A C 0.817 178.313 177.584 -0.146 0.000 1.187 411 A CA 0.119 52.112 52.037 -0.074 0.000 0.823 411 A CB -0.090 18.891 19.000 -0.032 0.000 0.846 411 A HN 0.217 nan 8.150 nan 0.000 0.486 412 Q N 0.251 119.904 119.800 -0.245 0.000 2.221 412 Q HA 0.304 4.642 4.340 -0.003 0.000 0.242 412 Q C -0.253 175.631 176.000 -0.194 0.000 0.940 412 Q CA -0.166 55.445 55.803 -0.321 0.000 0.896 412 Q CB 0.352 28.723 28.738 -0.611 0.000 1.226 412 Q HN 0.266 nan 8.270 nan 0.000 0.463 413 T N 0.995 115.458 114.554 -0.150 0.000 2.905 413 T HA 0.222 4.569 4.350 -0.003 0.000 0.299 413 T C 1.169 175.815 174.700 -0.090 0.000 1.024 413 T CA 1.142 63.185 62.100 -0.094 0.000 1.151 413 T CB -0.056 68.772 68.868 -0.066 0.000 0.987 413 T HN 0.813 nan 8.240 nan 0.000 0.535 414 G N 2.880 111.635 108.800 -0.075 0.000 2.184 414 G HA2 -0.379 3.579 3.960 -0.003 0.000 0.264 414 G HA3 -0.379 3.579 3.960 -0.003 0.000 0.264 414 G C 0.523 175.362 174.900 -0.102 0.000 0.975 414 G CA 0.329 45.385 45.100 -0.074 0.000 0.642 414 G HN 0.850 nan 8.290 nan 0.000 0.536 415 K N -1.240 119.089 120.400 -0.117 0.000 3.069 415 K HA -0.158 4.160 4.320 -0.003 0.000 0.267 415 K C 0.657 177.163 176.600 -0.156 0.000 1.082 415 K CA 1.504 57.712 56.287 -0.131 0.000 0.782 415 K CB -1.909 30.519 32.500 -0.119 0.000 1.230 415 K HN 1.878 nan 8.250 nan 0.000 0.488 416 S N -2.345 113.252 115.700 -0.172 0.000 2.638 416 S HA 0.927 5.395 4.470 -0.003 0.000 0.274 416 S C -0.700 173.773 174.600 -0.210 0.000 1.157 416 S CA -0.600 57.480 58.200 -0.201 0.000 0.826 416 S CB 2.681 65.739 63.200 -0.237 0.000 1.139 416 S HN 0.546 nan 8.310 nan 0.000 0.474 417 A N 0.013 122.695 122.820 -0.230 0.000 2.529 417 A HA 0.851 5.169 4.320 -0.003 0.000 0.296 417 A C -2.322 175.115 177.584 -0.245 0.000 1.205 417 A CA -0.838 51.150 52.037 -0.081 0.000 0.671 417 A CB 0.632 19.730 19.000 0.162 0.000 1.301 417 A HN 0.879 nan 8.150 nan 0.000 0.450 418 Y N -0.464 119.879 120.300 0.071 0.000 2.406 418 Y HA 0.541 5.089 4.550 -0.003 0.000 0.340 418 Y C -0.213 175.708 175.900 0.034 0.000 0.975 418 Y CA -0.400 57.718 58.100 0.029 0.000 1.056 418 Y CB 1.957 40.418 38.460 0.002 0.000 1.210 418 Y HN 0.579 nan 8.280 nan 0.000 0.448 419 L N 4.973 126.287 121.223 0.152 0.000 2.380 419 L HA 0.297 4.635 4.340 -0.003 0.000 0.273 419 L C -0.593 176.376 176.870 0.165 0.000 1.138 419 L CA -0.142 54.792 54.840 0.157 0.000 0.832 419 L CB 0.323 42.496 42.059 0.189 0.000 1.124 419 L HN 0.456 nan 8.230 nan 0.000 0.454 420 I N 4.052 124.699 120.570 0.127 0.000 2.509 420 I HA 0.531 4.699 4.170 -0.003 0.000 0.293 420 I C -0.269 175.931 176.117 0.139 0.000 1.020 420 I CA -0.377 60.933 61.300 0.018 0.000 1.088 420 I CB 1.523 39.513 38.000 -0.015 0.000 1.267 420 I HN 0.481 nan 8.210 nan 0.000 0.430 421 F N 3.114 123.171 119.950 0.177 0.000 2.831 421 F HA 0.684 5.208 4.527 -0.004 0.000 0.318 421 F C -0.928 175.059 175.800 0.311 0.000 1.174 421 F CA -1.051 57.059 58.000 0.182 0.000 0.918 421 F CB 0.899 39.961 39.000 0.103 0.000 1.364 421 F HN 0.423 nan 8.300 nan 0.000 0.475 422 D N -1.045 119.657 120.400 0.503 0.000 2.666 422 D HA 0.244 4.882 4.640 -0.003 0.000 0.252 422 D C -0.148 176.405 176.300 0.422 0.000 1.143 422 D CA -0.291 53.898 54.000 0.316 0.000 1.096 422 D CB 0.390 41.253 40.800 0.105 0.000 1.260 422 D HN 0.524 nan 8.370 nan 0.000 0.633 423 D N -0.787 119.762 120.400 0.248 0.000 2.234 423 D HA -0.100 4.538 4.640 -0.003 0.000 0.205 423 D C 1.997 178.370 176.300 0.122 0.000 0.962 423 D CA 1.250 55.381 54.000 0.217 0.000 0.855 423 D CB 0.084 40.974 40.800 0.149 0.000 0.951 423 D HN 0.454 nan 8.370 nan 0.000 0.500 424 S N 0.092 115.852 115.700 0.101 0.000 2.368 424 S HA -0.111 4.357 4.470 -0.003 0.000 0.224 424 S C 2.267 176.902 174.600 0.059 0.000 1.029 424 S CA 0.791 59.032 58.200 0.068 0.000 0.988 424 S CB -0.698 62.541 63.200 0.064 0.000 0.838 424 S HN 0.042 nan 8.310 nan 0.000 0.462 425 V N 2.860 122.833 119.914 0.099 0.000 2.295 425 V HA -0.182 3.936 4.120 -0.003 0.000 0.246 425 V C 2.965 179.004 176.094 -0.091 0.000 1.049 425 V CA 2.252 64.563 62.300 0.018 0.000 1.024 425 V CB -0.943 30.910 31.823 0.051 0.000 0.648 425 V HN 0.562 nan 8.190 nan 0.000 0.447 426 R N 0.391 120.863 120.500 -0.047 0.000 2.094 426 R HA -0.258 4.080 4.340 -0.003 0.000 0.239 426 R C 2.371 178.616 176.300 -0.092 0.000 1.137 426 R CA 2.245 58.261 56.100 -0.140 0.000 0.943 426 R CB -0.278 29.952 30.300 -0.117 0.000 0.850 426 R HN 0.402 nan 8.270 nan 0.000 0.433 427 K N 0.181 120.563 120.400 -0.030 0.000 2.209 427 K HA -0.086 4.232 4.320 -0.003 0.000 0.204 427 K C 2.017 178.597 176.600 -0.034 0.000 1.048 427 K CA 1.656 57.930 56.287 -0.023 0.000 0.940 427 K CB 0.018 32.521 32.500 0.004 0.000 0.729 427 K HN 0.350 nan 8.250 nan 0.000 0.451 428 S N -0.110 115.567 115.700 -0.039 0.000 2.522 428 S HA -0.018 4.450 4.470 -0.003 0.000 0.227 428 S C 0.475 175.040 174.600 -0.058 0.000 0.986 428 S CA 0.066 58.243 58.200 -0.039 0.000 0.929 428 S CB 0.120 63.301 63.200 -0.032 0.000 0.769 428 S HN 0.137 nan 8.310 nan 0.000 0.529 429 L N 2.110 123.283 121.223 -0.084 0.000 2.485 429 L HA 0.460 4.798 4.340 -0.003 0.000 0.260 429 L C 0.979 177.792 176.870 -0.095 0.000 0.998 429 L CA 0.070 54.857 54.840 -0.089 0.000 0.883 429 L CB 1.373 43.365 42.059 -0.112 0.000 1.196 429 L HN 0.197 nan 8.230 nan 0.000 0.443 430 S N 1.876 117.529 115.700 -0.077 0.000 2.419 430 S HA -0.189 4.279 4.470 -0.003 0.000 0.233 430 S C 1.812 176.347 174.600 -0.107 0.000 1.016 430 S CA 1.145 59.297 58.200 -0.079 0.000 0.974 430 S CB -0.245 62.918 63.200 -0.061 0.000 0.786 430 S HN 0.628 nan 8.310 nan 0.000 0.492 431 K N 2.000 122.331 120.400 -0.115 0.000 2.160 431 K HA 0.024 4.342 4.320 -0.003 0.000 0.206 431 K C 1.683 178.112 176.600 -0.285 0.000 1.047 431 K CA 1.523 57.699 56.287 -0.186 0.000 0.930 431 K CB -0.915 31.515 32.500 -0.116 0.000 0.720 431 K HN 0.580 nan 8.250 nan 0.000 0.450 432 I N 0.974 121.460 120.570 -0.140 0.000 2.335 432 I HA -0.279 3.889 4.170 -0.003 0.000 0.251 432 I C 1.296 177.358 176.117 -0.093 0.000 1.129 432 I CA 1.321 62.595 61.300 -0.044 0.000 1.402 432 I CB -0.383 37.516 38.000 -0.169 0.000 1.069 432 I HN 0.222 nan 8.210 nan 0.000 0.424 433 D N 1.013 121.338 120.400 -0.124 0.000 2.218 433 D HA -0.144 4.494 4.640 -0.003 0.000 0.204 433 D C 2.091 178.325 176.300 -0.111 0.000 0.976 433 D CA 0.871 54.820 54.000 -0.085 0.000 0.853 433 D CB -0.157 40.608 40.800 -0.057 0.000 0.939 433 D HN 0.268 nan 8.370 nan 0.000 0.481 434 K N 0.444 120.698 120.400 -0.242 0.000 2.057 434 K HA -0.126 4.192 4.320 -0.003 0.000 0.207 434 K C 2.205 178.650 176.600 -0.257 0.000 1.049 434 K CA 0.805 56.923 56.287 -0.281 0.000 0.931 434 K CB -0.808 31.448 32.500 -0.406 0.000 0.714 434 K HN 0.424 nan 8.250 nan 0.000 0.440 435 Y N 0.792 121.098 120.300 0.010 0.000 2.293 435 Y HA -0.041 4.507 4.550 -0.003 0.000 0.291 435 Y C 2.337 178.258 175.900 0.035 0.000 1.137 435 Y CA 0.382 58.500 58.100 0.029 0.000 1.202 435 Y CB -0.408 38.077 38.460 0.041 0.000 0.990 435 Y HN -0.087 nan 8.280 nan 0.000 0.537 436 I N -0.194 120.457 120.570 0.136 0.000 2.179 436 I HA -0.244 3.924 4.170 -0.003 0.000 0.242 436 I C 2.675 178.791 176.117 -0.002 0.000 1.088 436 I CA 1.524 62.878 61.300 0.090 0.000 1.357 436 I CB -0.800 37.241 38.000 0.070 0.000 1.051 436 I HN 0.302 nan 8.210 nan 0.000 0.409 437 G N 0.774 109.560 108.800 -0.024 0.000 2.422 437 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.218 437 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.218 437 G C 1.619 176.483 174.900 -0.059 0.000 1.146 437 G CA 0.314 45.369 45.100 -0.074 0.000 0.769 437 G HN 0.235 nan 8.290 nan 0.000 0.547 438 L N 0.780 122.025 121.223 0.038 0.000 2.275 438 L HA 0.223 4.561 4.340 -0.003 0.000 0.215 438 L C 2.068 178.976 176.870 0.064 0.000 1.119 438 L CA 1.696 56.597 54.840 0.102 0.000 0.790 438 L CB -0.195 41.962 42.059 0.163 0.000 0.919 438 L HN 0.475 nan 8.230 nan 0.000 0.443 439 G N -1.650 107.162 108.800 0.019 0.000 2.141 439 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.231 439 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.231 439 G C 0.691 175.623 174.900 0.053 0.000 0.984 439 G CA 0.528 45.635 45.100 0.012 0.000 0.660 439 G HN 0.859 nan 8.290 nan 0.000 0.525 440 V N -3.291 116.679 119.914 0.092 0.000 3.376 440 V HA 0.804 4.922 4.120 -0.003 0.000 0.313 440 V C 0.899 177.064 176.094 0.118 0.000 1.393 440 V CA 0.888 63.241 62.300 0.090 0.000 1.125 440 V CB 0.641 32.511 31.823 0.078 0.000 1.037 440 V HN 1.701 nan 8.190 nan 0.000 0.440 441 A N 2.247 125.159 122.820 0.153 0.000 3.064 441 A HA 0.735 5.053 4.320 -0.003 0.000 0.339 441 A C -2.360 175.341 177.584 0.194 0.000 1.078 441 A CA -1.420 50.738 52.037 0.201 0.000 0.869 441 A CB -0.039 19.138 19.000 0.295 0.000 1.067 441 A HN 0.431 nan 8.150 nan 0.000 0.480 442 P HA 0.172 nan 4.420 nan 0.000 0.267 442 P C 0.080 177.381 177.300 0.002 0.000 1.200 442 P CA 0.645 63.778 63.100 0.055 0.000 0.772 442 P CB 1.091 32.807 31.700 0.027 0.000 0.855 443 T N -0.403 114.102 114.554 -0.081 0.000 2.865 443 T HA 0.721 5.069 4.350 -0.003 0.000 0.294 443 T C -1.704 172.876 174.700 -0.201 0.000 1.119 443 T CA -0.347 61.580 62.100 -0.288 0.000 1.007 443 T CB 1.267 69.832 68.868 -0.505 0.000 1.225 443 T HN 0.630 nan 8.240 nan 0.000 0.515 444 A N 1.320 124.007 122.820 -0.223 0.000 2.583 444 A HA 0.552 4.870 4.320 -0.003 0.000 0.292 444 A C -0.646 176.901 177.584 -0.061 0.000 1.045 444 A CA -0.219 51.754 52.037 -0.106 0.000 0.672 444 A CB 0.834 19.793 19.000 -0.069 0.000 1.283 444 A HN 0.823 nan 8.150 nan 0.000 0.419 445 D N 0.095 120.483 120.400 -0.020 0.000 2.328 445 D HA 0.250 4.888 4.640 -0.003 0.000 0.226 445 D C 0.497 176.893 176.300 0.160 0.000 1.066 445 D CA 0.865 54.875 54.000 0.017 0.000 0.861 445 D CB 0.048 40.840 40.800 -0.012 0.000 0.912 445 D HN 0.916 nan 8.370 nan 0.000 0.521 446 S N -1.192 114.603 115.700 0.158 0.000 2.556 446 S HA 0.399 4.867 4.470 -0.003 0.000 0.271 446 S C 0.489 175.040 174.600 -0.083 0.000 1.135 446 S CA -0.942 57.318 58.200 0.101 0.000 0.858 446 S CB 1.034 64.245 63.200 0.018 0.000 1.114 446 S HN -0.006 nan 8.310 nan 0.000 0.468 447 L N 2.097 123.115 121.223 -0.342 0.000 2.201 447 L HA 0.009 4.347 4.340 -0.003 0.000 0.212 447 L C 2.391 179.137 176.870 -0.207 0.000 1.105 447 L CA 0.697 55.311 54.840 -0.377 0.000 0.775 447 L CB -0.546 41.213 42.059 -0.499 0.000 0.913 447 L HN 0.670 nan 8.230 nan 0.000 0.440 448 V N 0.045 119.872 119.914 -0.144 0.000 2.343 448 V HA -0.278 3.840 4.120 -0.003 0.000 0.247 448 V C 2.497 178.536 176.094 -0.091 0.000 1.051 448 V CA 1.731 63.969 62.300 -0.103 0.000 1.036 448 V CB -0.450 31.330 31.823 -0.072 0.000 0.654 448 V HN 0.431 nan 8.190 nan 0.000 0.451 449 K N -0.373 119.981 120.400 -0.077 0.000 2.026 449 K HA -0.128 4.190 4.320 -0.003 0.000 0.208 449 K C 2.203 178.753 176.600 -0.083 0.000 1.048 449 K CA 1.357 57.605 56.287 -0.065 0.000 0.929 449 K CB -0.339 32.134 32.500 -0.046 0.000 0.713 449 K HN 0.311 nan 8.250 nan 0.000 0.439 450 L N 0.601 121.762 121.223 -0.103 0.000 2.017 450 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 450 L C 2.372 179.152 176.870 -0.151 0.000 1.073 450 L CA 1.761 56.527 54.840 -0.123 0.000 0.745 450 L CB -0.838 41.135 42.059 -0.142 0.000 0.894 450 L HN 0.361 nan 8.230 nan 0.000 0.432 451 G N -0.233 108.468 108.800 -0.165 0.000 2.418 451 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.217 451 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.217 451 G C 1.571 176.386 174.900 -0.142 0.000 1.158 451 G CA 0.969 45.959 45.100 -0.183 0.000 0.771 451 G HN 0.233 nan 8.290 nan 0.000 0.545 452 K N 0.548 120.885 120.400 -0.105 0.000 2.063 452 K HA -0.025 4.293 4.320 -0.003 0.000 0.208 452 K C 2.472 179.028 176.600 -0.074 0.000 1.048 452 K CA 1.508 57.748 56.287 -0.078 0.000 0.928 452 K CB -0.506 31.958 32.500 -0.061 0.000 0.713 452 K HN 0.378 nan 8.250 nan 0.000 0.442 453 M N 0.328 119.882 119.600 -0.078 0.000 2.086 453 M HA -0.110 4.368 4.480 -0.003 0.000 0.261 453 M C 1.437 177.699 176.300 -0.063 0.000 1.067 453 M CA 1.597 56.860 55.300 -0.061 0.000 1.116 453 M CB -0.124 32.442 32.600 -0.057 0.000 1.348 453 M HN 0.035 nan 8.290 nan 0.000 0.407 454 E N -0.357 119.778 120.200 -0.110 0.000 2.479 454 E HA 0.143 4.491 4.350 -0.003 0.000 0.193 454 E C 0.975 177.496 176.600 -0.133 0.000 1.049 454 E CA 0.568 56.894 56.400 -0.123 0.000 0.870 454 E CB 0.228 29.756 29.700 -0.286 0.000 0.944 454 E HN 0.614 nan 8.360 nan 0.000 0.492 455 G N 1.847 110.576 108.800 -0.118 0.000 2.182 455 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.248 455 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.248 455 G C 0.088 174.905 174.900 -0.140 0.000 1.042 455 G CA 0.132 45.180 45.100 -0.087 0.000 0.775 455 G HN 0.236 nan 8.290 nan 0.000 0.501 456 I N 0.425 120.869 120.570 -0.209 0.000 2.433 456 I HA 0.250 4.418 4.170 -0.003 0.000 0.292 456 I C 0.259 176.291 176.117 -0.143 0.000 1.001 456 I CA -0.968 60.201 61.300 -0.218 0.000 1.119 456 I CB 1.699 39.486 38.000 -0.355 0.000 1.289 456 I HN 0.145 nan 8.210 nan 0.000 0.438 457 D N 5.164 125.506 120.400 -0.097 0.000 2.502 457 D HA -0.052 4.586 4.640 -0.003 0.000 0.249 457 D C 1.148 177.397 176.300 -0.085 0.000 1.188 457 D CA 0.426 54.382 54.000 -0.074 0.000 0.890 457 D CB 1.379 42.150 40.800 -0.049 0.000 1.140 457 D HN 0.837 nan 8.370 nan 0.000 0.505 458 G N 4.388 113.136 108.800 -0.086 0.000 2.408 458 G HA2 -0.267 3.690 3.960 -0.003 0.000 0.217 458 G HA3 -0.267 3.690 3.960 -0.003 0.000 0.217 458 G C 1.531 176.380 174.900 -0.085 0.000 1.150 458 G CA 0.679 45.721 45.100 -0.096 0.000 0.776 458 G HN 0.517 nan 8.290 nan 0.000 0.542 459 K N 0.983 121.346 120.400 -0.061 0.000 2.062 459 K HA 0.278 4.596 4.320 -0.003 0.000 0.205 459 K C 2.778 179.352 176.600 -0.044 0.000 1.051 459 K CA 1.035 57.292 56.287 -0.049 0.000 0.941 459 K CB -0.272 32.207 32.500 -0.034 0.000 0.719 459 K HN 0.219 nan 8.250 nan 0.000 0.440 460 A N 1.569 124.366 122.820 -0.039 0.000 1.873 460 A HA -0.103 4.215 4.320 -0.003 0.000 0.215 460 A C 2.186 179.749 177.584 -0.034 0.000 1.186 460 A CA 1.100 53.122 52.037 -0.024 0.000 0.616 460 A CB -0.650 18.341 19.000 -0.015 0.000 0.823 460 A HN 0.234 nan 8.150 nan 0.000 0.442 461 L N 0.062 121.248 121.223 -0.062 0.000 2.043 461 L HA -0.161 4.177 4.340 -0.003 0.000 0.212 461 L C 2.446 179.254 176.870 -0.103 0.000 1.075 461 L CA 2.813 57.600 54.840 -0.088 0.000 0.752 461 L CB -1.050 40.927 42.059 -0.137 0.000 0.891 461 L HN 0.396 nan 8.230 nan 0.000 0.432 462 T N -1.010 113.478 114.554 -0.109 0.000 2.708 462 T HA -0.166 4.181 4.350 -0.003 0.000 0.266 462 T C 1.767 176.433 174.700 -0.058 0.000 1.037 462 T CA 1.516 63.547 62.100 -0.114 0.000 1.146 462 T CB -0.175 68.634 68.868 -0.098 0.000 0.865 462 T HN 0.251 nan 8.240 nan 0.000 0.435 463 E N 0.634 120.815 120.200 -0.032 0.000 2.106 463 E HA -0.036 4.312 4.350 -0.003 0.000 0.192 463 E C 2.476 179.088 176.600 0.020 0.000 0.984 463 E CA 0.911 57.309 56.400 -0.003 0.000 0.806 463 E CB -0.702 28.998 29.700 0.001 0.000 0.750 463 E HN 0.344 nan 8.360 nan 0.000 0.458 464 T N -0.219 114.346 114.554 0.017 0.000 2.720 464 T HA -0.116 4.232 4.350 -0.003 0.000 0.268 464 T C 1.857 176.604 174.700 0.078 0.000 1.037 464 T CA 1.330 63.461 62.100 0.051 0.000 1.144 464 T CB -0.192 68.697 68.868 0.035 0.000 0.864 464 T HN -0.008 nan 8.240 nan 0.000 0.444 465 V N 1.303 121.240 119.914 0.038 0.000 2.379 465 V HA -0.058 4.060 4.120 -0.003 0.000 0.245 465 V C 2.807 178.975 176.094 0.123 0.000 1.044 465 V CA 1.455 63.805 62.300 0.082 0.000 1.036 465 V CB -1.049 30.767 31.823 -0.012 0.000 0.664 465 V HN 0.496 nan 8.190 nan 0.000 0.453 466 A N 0.334 123.192 122.820 0.065 0.000 1.902 466 A HA -0.278 4.040 4.320 -0.003 0.000 0.217 466 A C 2.349 179.974 177.584 0.068 0.000 1.181 466 A CA 2.237 54.311 52.037 0.061 0.000 0.623 466 A CB -0.542 18.478 19.000 0.033 0.000 0.818 466 A HN 0.509 nan 8.150 nan 0.000 0.443 467 R N -1.975 118.571 120.500 0.077 0.000 2.073 467 R HA -0.191 4.147 4.340 -0.003 0.000 0.234 467 R C 2.073 178.427 176.300 0.091 0.000 1.134 467 R CA 1.944 58.088 56.100 0.073 0.000 0.952 467 R CB -0.650 29.699 30.300 0.081 0.000 0.850 467 R HN 0.566 nan 8.270 nan 0.000 0.433 468 Y N 1.632 121.955 120.300 0.038 0.000 2.114 468 Y HA -0.278 4.270 4.550 -0.003 0.000 0.282 468 Y C 1.766 177.691 175.900 0.042 0.000 1.165 468 Y CA 2.199 60.327 58.100 0.046 0.000 1.148 468 Y CB -0.337 38.153 38.460 0.051 0.000 0.972 468 Y HN 0.211 nan 8.280 nan 0.000 0.504 469 N N -0.453 118.276 118.700 0.048 0.000 2.149 469 N HA -0.199 4.539 4.740 -0.003 0.000 0.188 469 N C 2.177 177.642 175.510 -0.074 0.000 1.019 469 N CA 1.428 54.473 53.050 -0.007 0.000 0.857 469 N CB -0.745 37.799 38.487 0.095 0.000 0.997 469 N HN 0.428 nan 8.380 nan 0.000 0.426 470 S N 0.468 116.138 115.700 -0.049 0.000 2.368 470 S HA 0.025 4.493 4.470 -0.003 0.000 0.225 470 S C 1.924 176.468 174.600 -0.093 0.000 1.030 470 S CA 0.591 58.761 58.200 -0.050 0.000 0.999 470 S CB -0.179 63.008 63.200 -0.022 0.000 0.844 470 S HN 0.242 nan 8.310 nan 0.000 0.459 471 L N 0.929 122.062 121.223 -0.149 0.000 2.093 471 L HA -0.036 4.302 4.340 -0.003 0.000 0.208 471 L C 2.554 179.288 176.870 -0.226 0.000 1.085 471 L CA 0.853 55.586 54.840 -0.180 0.000 0.755 471 L CB -0.778 41.161 42.059 -0.199 0.000 0.904 471 L HN 0.225 nan 8.230 nan 0.000 0.435 472 V N 0.318 120.034 119.914 -0.330 0.000 2.255 472 V HA -0.314 3.804 4.120 -0.003 0.000 0.247 472 V C 2.687 178.710 176.094 -0.119 0.000 1.051 472 V CA 2.330 64.483 62.300 -0.246 0.000 1.018 472 V CB -0.641 31.039 31.823 -0.239 0.000 0.641 472 V HN 0.590 nan 8.190 nan 0.000 0.445 473 S N 1.040 116.686 115.700 -0.090 0.000 2.382 473 S HA -0.176 4.292 4.470 -0.003 0.000 0.228 473 S C 1.947 176.519 174.600 -0.046 0.000 1.027 473 S CA 1.466 59.636 58.200 -0.050 0.000 0.991 473 S CB -0.679 62.502 63.200 -0.033 0.000 0.823 473 S HN 0.739 nan 8.310 nan 0.000 0.469 474 S N 0.812 116.479 115.700 -0.056 0.000 2.561 474 S HA 0.388 4.856 4.470 -0.003 0.000 0.225 474 S C 1.601 176.174 174.600 -0.046 0.000 0.977 474 S CA 0.390 58.564 58.200 -0.044 0.000 0.926 474 S CB -0.681 62.494 63.200 -0.041 0.000 0.769 474 S HN 1.320 nan 8.310 nan 0.000 0.533 475 G N 1.775 110.540 108.800 -0.058 0.000 2.160 475 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.251 475 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.251 475 G C -0.134 174.738 174.900 -0.046 0.000 1.008 475 G CA 0.452 45.523 45.100 -0.050 0.000 0.724 475 G HN 0.927 nan 8.290 nan 0.000 0.514 476 K N 0.197 120.564 120.400 -0.055 0.000 2.615 476 K HA 0.488 4.806 4.320 -0.003 0.000 0.249 476 K C -1.812 174.760 176.600 -0.046 0.000 0.977 476 K CA -0.919 55.343 56.287 -0.041 0.000 0.833 476 K CB 1.624 34.104 32.500 -0.033 0.000 1.208 476 K HN 0.033 nan 8.250 nan 0.000 0.443 477 D N 3.584 123.968 120.400 -0.026 0.000 2.422 477 D HA 0.068 4.706 4.640 -0.003 0.000 0.227 477 D C 0.726 177.017 176.300 -0.016 0.000 1.190 477 D CA -0.186 53.810 54.000 -0.007 0.000 0.905 477 D CB 1.018 41.854 40.800 0.060 0.000 1.034 477 D HN 0.604 nan 8.370 nan 0.000 0.507 478 T N -0.048 114.480 114.554 -0.043 0.000 3.088 478 T HA -0.039 4.309 4.350 -0.003 0.000 0.259 478 T C 1.029 175.652 174.700 -0.129 0.000 1.122 478 T CA 0.264 62.324 62.100 -0.067 0.000 1.095 478 T CB 0.212 69.044 68.868 -0.060 0.000 0.930 478 T HN 0.125 nan 8.240 nan 0.000 0.508 479 D N 1.094 121.401 120.400 -0.155 0.000 2.106 479 D HA 0.118 4.756 4.640 -0.003 0.000 0.203 479 D C 0.910 176.777 176.300 -0.722 0.000 0.977 479 D CA 0.976 54.734 54.000 -0.403 0.000 0.844 479 D CB -0.165 40.465 40.800 -0.283 0.000 1.002 479 D HN 0.524 nan 8.370 nan 0.000 0.461 480 F N -0.153 119.812 119.950 0.024 0.000 2.746 480 F HA 0.200 4.725 4.527 -0.004 0.000 0.320 480 F C 0.525 176.330 175.800 0.009 0.000 1.097 480 F CA -0.257 57.750 58.000 0.012 0.000 1.195 480 F CB 0.754 39.749 39.000 -0.008 0.000 1.056 480 F HN -0.305 nan 8.300 nan 0.000 0.562 481 E N 1.608 121.864 120.200 0.092 0.000 2.637 481 E HA -0.270 4.078 4.350 -0.003 0.000 0.265 481 E C 0.464 177.111 176.600 0.078 0.000 1.073 481 E CA 0.183 56.621 56.400 0.063 0.000 0.778 481 E CB -0.959 28.764 29.700 0.038 0.000 1.362 481 E HN 0.539 nan 8.360 nan 0.000 0.413 482 R N 1.347 121.914 120.500 0.112 0.000 2.480 482 R HA 0.025 4.363 4.340 -0.003 0.000 0.303 482 R C -1.219 175.117 176.300 0.060 0.000 0.985 482 R CA -0.172 55.982 56.100 0.090 0.000 1.051 482 R CB 0.590 30.973 30.300 0.139 0.000 0.935 482 R HN -0.103 nan 8.270 nan 0.000 0.410 483 P HA -0.039 nan 4.420 nan 0.000 0.240 483 P C -0.746 176.566 177.300 0.019 0.000 1.190 483 P CA 0.638 63.752 63.100 0.022 0.000 0.781 483 P CB 0.228 31.936 31.700 0.014 0.000 0.931 484 N N 0.765 119.484 118.700 0.030 0.000 2.461 484 N HA 0.266 5.004 4.740 -0.003 0.000 0.284 484 N C -1.432 174.108 175.510 0.051 0.000 1.049 484 N CA -0.432 52.635 53.050 0.028 0.000 0.889 484 N CB 1.379 39.879 38.487 0.022 0.000 1.365 484 N HN -0.131 nan 8.380 nan 0.000 0.499 485 L N 5.722 126.967 121.223 0.038 0.000 2.462 485 L HA 0.429 4.767 4.340 -0.003 0.000 0.255 485 L C -1.432 175.462 176.870 0.041 0.000 1.076 485 L CA -1.155 53.716 54.840 0.053 0.000 0.920 485 L CB 1.837 43.872 42.059 -0.041 0.000 1.214 485 L HN 0.422 nan 8.230 nan 0.000 0.472 486 P HA 0.060 nan 4.420 nan 0.000 0.230 486 P C 0.234 177.568 177.300 0.056 0.000 1.168 486 P CA 0.490 63.619 63.100 0.048 0.000 0.793 486 P CB 0.680 32.406 31.700 0.042 0.000 0.851 487 R N -0.821 119.735 120.500 0.094 0.000 2.604 487 R HA 0.631 4.969 4.340 -0.003 0.000 0.270 487 R C -1.181 175.210 176.300 0.151 0.000 1.052 487 R CA -0.689 55.472 56.100 0.102 0.000 0.902 487 R CB 2.430 32.793 30.300 0.105 0.000 1.233 487 R HN -0.077 nan 8.270 nan 0.000 0.455 488 A N 3.556 126.446 122.820 0.116 0.000 2.354 488 A HA 0.407 4.725 4.320 -0.003 0.000 0.269 488 A C 0.062 177.761 177.584 0.192 0.000 1.109 488 A CA -0.435 51.690 52.037 0.146 0.000 0.800 488 A CB 0.295 19.346 19.000 0.086 0.000 1.045 488 A HN 0.635 nan 8.150 nan 0.000 0.489 489 L N 3.157 124.536 121.223 0.261 0.000 2.387 489 L HA 0.241 4.579 4.340 -0.003 0.000 0.267 489 L C 0.788 177.822 176.870 0.274 0.000 1.197 489 L CA 0.140 55.143 54.840 0.271 0.000 1.070 489 L CB -0.950 41.290 42.059 0.302 0.000 1.349 489 L HN 1.024 nan 8.230 nan 0.000 0.422 490 N N 0.333 119.131 118.700 0.163 0.000 2.073 490 N HA 0.033 4.771 4.740 -0.003 0.000 0.227 490 N C -0.106 175.416 175.510 0.021 0.000 1.367 490 N CA -0.461 52.667 53.050 0.129 0.000 0.775 490 N CB 0.781 39.344 38.487 0.126 0.000 1.234 490 N HN 0.454 nan 8.380 nan 0.000 0.512 491 E N 1.395 121.586 120.200 -0.015 0.000 2.151 491 E HA 0.432 4.780 4.350 -0.003 0.000 0.275 491 E C 0.849 177.379 176.600 -0.117 0.000 0.936 491 E CA 0.099 56.475 56.400 -0.039 0.000 0.777 491 E CB 1.197 30.902 29.700 0.009 0.000 1.108 491 E HN 0.348 nan 8.360 nan 0.000 0.401 492 G N 4.634 113.357 108.800 -0.128 0.000 2.582 492 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.288 492 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.288 492 G C 0.048 174.746 174.900 -0.336 0.000 1.247 492 G CA 0.045 45.055 45.100 -0.150 0.000 0.972 492 G HN 0.678 nan 8.290 nan 0.000 0.557 493 N N -0.426 118.110 118.700 -0.274 0.000 2.379 493 N HA 0.560 5.298 4.740 -0.003 0.000 0.260 493 N C -0.607 174.539 175.510 -0.607 0.000 1.254 493 N CA 0.186 52.977 53.050 -0.433 0.000 0.958 493 N CB 0.316 38.594 38.487 -0.347 0.000 1.208 493 N HN 0.444 nan 8.380 nan 0.000 0.532 494 Y N -0.472 119.602 120.300 -0.378 0.000 2.468 494 Y HA 0.434 4.982 4.550 -0.003 0.000 0.342 494 Y C -0.588 174.916 175.900 -0.660 0.000 1.021 494 Y CA -0.581 57.314 58.100 -0.342 0.000 1.079 494 Y CB 1.116 39.454 38.460 -0.204 0.000 1.226 494 Y HN 0.342 nan 8.280 nan 0.000 0.460 495 Y N 0.379 120.510 120.300 -0.281 0.000 2.512 495 Y HA 0.796 5.344 4.550 -0.004 0.000 0.348 495 Y C -0.367 175.223 175.900 -0.518 0.000 0.990 495 Y CA -1.319 56.486 58.100 -0.491 0.000 1.033 495 Y CB 2.174 40.075 38.460 -0.933 0.000 1.259 495 Y HN 0.645 nan 8.280 nan 0.000 0.461 496 A N 2.909 125.653 122.820 -0.127 0.000 2.414 496 A HA 0.890 5.208 4.320 -0.003 0.000 0.306 496 A C -1.484 176.164 177.584 0.107 0.000 1.054 496 A CA -0.663 51.363 52.037 -0.018 0.000 0.724 496 A CB 0.967 19.976 19.000 0.016 0.000 1.267 496 A HN 0.699 nan 8.150 nan 0.000 0.418 497 I N 1.572 122.244 120.570 0.171 0.000 2.468 497 I HA 0.254 4.422 4.170 -0.003 0.000 0.284 497 I C -0.037 176.089 176.117 0.016 0.000 1.038 497 I CA -0.270 61.096 61.300 0.111 0.000 1.083 497 I CB 1.936 39.974 38.000 0.064 0.000 1.223 497 I HN 0.836 nan 8.210 nan 0.000 0.443 498 E N 6.387 126.517 120.200 -0.117 0.000 2.324 498 E HA 0.368 4.716 4.350 -0.003 0.000 0.271 498 E C -0.983 175.414 176.600 -0.338 0.000 1.028 498 E CA -0.328 55.740 56.400 -0.554 0.000 0.890 498 E CB 1.034 30.432 29.700 -0.504 0.000 1.004 498 E HN 0.476 nan 8.360 nan 0.000 0.431 499 V N 1.052 120.761 119.914 -0.341 0.000 2.962 499 V HA 0.801 4.919 4.120 -0.003 0.000 0.313 499 V C -0.371 175.616 176.094 -0.178 0.000 1.099 499 V CA -0.687 61.493 62.300 -0.199 0.000 0.971 499 V CB 1.972 33.722 31.823 -0.122 0.000 1.028 499 V HN 0.631 nan 8.190 nan 0.000 0.430 500 T N 2.923 117.395 114.554 -0.137 0.000 2.853 500 T HA 0.644 4.992 4.350 -0.003 0.000 0.311 500 T C -3.130 171.524 174.700 -0.077 0.000 1.307 500 T CA -1.198 60.825 62.100 -0.127 0.000 1.019 500 T CB 2.489 71.244 68.868 -0.188 0.000 1.264 500 T HN 0.721 nan 8.240 nan 0.000 0.497 501 P HA 0.482 nan 4.420 nan 0.000 0.271 501 P C -0.796 176.568 177.300 0.107 0.000 1.218 501 P CA 0.047 63.202 63.100 0.092 0.000 0.780 501 P CB 0.657 32.495 31.700 0.229 0.000 0.901 502 G N 0.787 109.705 108.800 0.197 0.000 2.659 502 G HA2 0.471 4.429 3.960 -0.003 0.000 0.296 502 G HA3 0.471 4.429 3.960 -0.003 0.000 0.296 502 G C -1.165 173.889 174.900 0.257 0.000 1.369 502 G CA -0.605 44.629 45.100 0.223 0.000 0.937 502 G HN 0.297 nan 8.290 nan 0.000 0.485 503 V N 1.133 121.189 119.914 0.237 0.000 2.529 503 V HA 0.204 4.322 4.120 -0.003 0.000 0.292 503 V C 0.887 177.087 176.094 0.178 0.000 1.028 503 V CA 0.578 62.967 62.300 0.148 0.000 1.074 503 V CB 0.886 32.750 31.823 0.069 0.000 0.958 503 V HN 1.011 nan 8.190 nan 0.000 0.481 504 H N 2.897 121.993 119.070 0.044 0.000 2.348 504 H HA 0.315 4.869 4.556 -0.004 0.000 0.233 504 H C 0.237 175.612 175.328 0.077 0.000 0.889 504 H CA 0.673 56.766 56.048 0.074 0.000 1.034 504 H CB 0.608 30.461 29.762 0.153 0.000 1.393 504 H HN 0.774 nan 8.280 nan 0.000 0.422 505 H N -0.404 118.577 119.070 -0.147 0.000 2.930 505 H HA 0.453 5.007 4.556 -0.003 0.000 0.371 505 H C -1.244 173.946 175.328 -0.229 0.000 1.169 505 H CA -0.262 55.633 56.048 -0.254 0.000 1.157 505 H CB 1.564 31.177 29.762 -0.248 0.000 1.789 505 H HN 0.230 nan 8.280 nan 0.000 0.547 506 T N 3.362 117.591 114.554 -0.542 0.000 2.801 506 T HA 0.197 4.545 4.350 -0.003 0.000 0.306 506 T C 0.836 175.434 174.700 -0.169 0.000 1.020 506 T CA -0.855 60.976 62.100 -0.449 0.000 0.948 506 T CB 0.676 68.931 68.868 -1.022 0.000 0.962 506 T HN 0.497 nan 8.240 nan 0.000 0.465 507 M N 2.628 122.292 119.600 0.107 0.000 2.374 507 M HA 0.200 4.678 4.480 -0.003 0.000 0.264 507 M C 1.642 178.046 176.300 0.174 0.000 1.067 507 M CA 0.594 56.028 55.300 0.223 0.000 1.103 507 M CB -0.579 32.164 32.600 0.237 0.000 1.402 507 M HN 0.843 nan 8.290 nan 0.000 0.444 508 G N -1.089 107.817 108.800 0.176 0.000 2.588 508 G HA2 0.570 4.528 3.960 -0.003 0.000 0.281 508 G HA3 0.570 4.528 3.960 -0.003 0.000 0.281 508 G C 0.152 175.141 174.900 0.147 0.000 1.236 508 G CA -0.085 45.120 45.100 0.175 0.000 0.969 508 G HN 0.560 nan 8.290 nan 0.000 0.504 509 G N -2.574 106.288 108.800 0.103 0.000 2.368 509 G HA2 0.410 4.368 3.960 -0.003 0.000 0.269 509 G HA3 0.410 4.368 3.960 -0.003 0.000 0.269 509 G C -0.924 173.986 174.900 0.018 0.000 1.291 509 G CA -0.110 45.032 45.100 0.070 0.000 0.903 509 G HN 1.169 nan 8.290 nan 0.000 0.483 510 V N 1.353 121.266 119.914 -0.002 0.000 2.655 510 V HA 0.395 4.513 4.120 -0.003 0.000 0.300 510 V C 1.171 177.243 176.094 -0.036 0.000 1.044 510 V CA 0.149 62.436 62.300 -0.023 0.000 1.095 510 V CB 1.289 33.096 31.823 -0.028 0.000 0.952 510 V HN 0.797 nan 8.190 nan 0.000 0.485 511 M N 6.589 126.166 119.600 -0.038 0.000 2.200 511 M HA 0.529 5.006 4.480 -0.003 0.000 0.355 511 M C -0.596 175.671 176.300 -0.056 0.000 1.283 511 M CA 0.054 55.328 55.300 -0.044 0.000 1.124 511 M CB 0.244 32.824 32.600 -0.033 0.000 1.625 511 M HN 0.771 nan 8.290 nan 0.000 0.463 512 I N 1.297 121.827 120.570 -0.067 0.000 2.934 512 I HA 0.653 4.821 4.170 -0.003 0.000 0.306 512 I C -1.010 175.086 176.117 -0.034 0.000 1.110 512 I CA -1.133 60.132 61.300 -0.059 0.000 1.019 512 I CB 1.965 39.925 38.000 -0.067 0.000 1.227 512 I HN 0.608 nan 8.210 nan 0.000 0.434 513 D N 0.725 121.123 120.400 -0.003 0.000 2.511 513 D HA 0.193 4.831 4.640 -0.003 0.000 0.276 513 D C 1.147 177.498 176.300 0.084 0.000 1.220 513 D CA 0.023 54.040 54.000 0.028 0.000 1.077 513 D CB 0.194 41.008 40.800 0.024 0.000 1.126 513 D HN 0.765 nan 8.370 nan 0.000 0.583 514 T N -3.536 111.078 114.554 0.100 0.000 3.113 514 T HA -0.023 4.325 4.350 -0.003 0.000 0.263 514 T C 0.951 175.738 174.700 0.145 0.000 1.143 514 T CA 0.385 62.570 62.100 0.141 0.000 1.090 514 T CB -0.188 68.733 68.868 0.089 0.000 0.922 514 T HN 0.184 nan 8.240 nan 0.000 0.521 515 K N 0.786 121.271 120.400 0.143 0.000 2.397 515 K HA 0.608 4.926 4.320 -0.003 0.000 0.202 515 K C 1.174 177.924 176.600 0.249 0.000 1.022 515 K CA 0.348 56.733 56.287 0.164 0.000 1.141 515 K CB 0.151 32.744 32.500 0.154 0.000 0.857 515 K HN 0.449 nan 8.250 nan 0.000 0.514 516 A N 1.119 124.090 122.820 0.250 0.000 2.887 516 A HA -0.230 4.088 4.320 -0.003 0.000 0.257 516 A C -0.255 177.458 177.584 0.215 0.000 1.372 516 A CA 0.912 53.110 52.037 0.268 0.000 0.879 516 A CB -2.144 17.064 19.000 0.346 0.000 1.082 516 A HN 0.438 nan 8.150 nan 0.000 0.703 517 E N -0.138 120.097 120.200 0.058 0.000 2.289 517 E HA 0.424 4.772 4.350 -0.003 0.000 0.278 517 E C 0.190 176.686 176.600 -0.173 0.000 1.032 517 E CA -0.494 55.776 56.400 -0.216 0.000 0.854 517 E CB 1.401 30.983 29.700 -0.198 0.000 1.046 517 E HN 0.318 nan 8.360 nan 0.000 0.409 518 V N 4.949 124.719 119.914 -0.240 0.000 2.585 518 V HA 0.042 4.160 4.120 -0.003 0.000 0.296 518 V C 0.326 176.340 176.094 -0.132 0.000 1.035 518 V CA 0.616 62.826 62.300 -0.150 0.000 1.084 518 V CB 0.385 32.125 31.823 -0.139 0.000 0.953 518 V HN 0.666 nan 8.190 nan 0.000 0.483 519 M N 4.428 123.976 119.600 -0.087 0.000 2.598 519 M HA 0.454 4.932 4.480 -0.003 0.000 0.317 519 M C -0.061 176.206 176.300 -0.056 0.000 1.179 519 M CA -0.773 54.486 55.300 -0.069 0.000 0.936 519 M CB 2.037 34.607 32.600 -0.050 0.000 1.713 519 M HN 0.823 nan 8.290 nan 0.000 0.460 520 N N 0.995 119.666 118.700 -0.048 0.000 2.418 520 N HA 0.420 5.158 4.740 -0.003 0.000 0.283 520 N C 0.522 176.013 175.510 -0.031 0.000 1.267 520 N CA -0.326 52.700 53.050 -0.040 0.000 0.975 520 N CB 0.117 38.581 38.487 -0.037 0.000 1.167 520 N HN 0.694 nan 8.380 nan 0.000 0.581 521 A N -0.743 122.060 122.820 -0.028 0.000 2.070 521 A HA -0.098 4.220 4.320 -0.003 0.000 0.220 521 A C 1.435 179.008 177.584 -0.018 0.000 1.159 521 A CA 1.264 53.288 52.037 -0.022 0.000 0.656 521 A CB -0.578 18.409 19.000 -0.022 0.000 0.800 521 A HN 0.634 nan 8.150 nan 0.000 0.453 522 K N -0.438 119.951 120.400 -0.018 0.000 2.458 522 K HA 0.147 4.465 4.320 -0.003 0.000 0.194 522 K C 0.077 176.669 176.600 -0.014 0.000 1.024 522 K CA 0.180 56.458 56.287 -0.014 0.000 1.108 522 K CB -0.048 32.444 32.500 -0.014 0.000 0.846 522 K HN 0.490 nan 8.250 nan 0.000 0.518 523 K N 0.387 120.776 120.400 -0.018 0.000 3.192 523 K HA -0.228 4.090 4.320 -0.003 0.000 0.278 523 K C -0.913 175.675 176.600 -0.019 0.000 1.164 523 K CA 0.497 56.774 56.287 -0.017 0.000 0.816 523 K CB -1.607 30.887 32.500 -0.010 0.000 1.256 523 K HN 0.337 nan 8.250 nan 0.000 0.497 524 Q N 0.564 120.349 119.800 -0.025 0.000 2.271 524 Q HA 0.411 4.749 4.340 -0.003 0.000 0.258 524 Q C 0.104 176.079 176.000 -0.042 0.000 0.936 524 Q CA -0.840 54.947 55.803 -0.026 0.000 0.909 524 Q CB 2.161 30.886 28.738 -0.022 0.000 1.253 524 Q HN 0.011 nan 8.270 nan 0.000 0.440 525 V N 3.110 122.995 119.914 -0.048 0.000 2.763 525 V HA -0.048 4.070 4.120 -0.003 0.000 0.306 525 V C 0.160 176.199 176.094 -0.093 0.000 1.059 525 V CA 0.098 62.348 62.300 -0.084 0.000 1.138 525 V CB 0.190 31.965 31.823 -0.081 0.000 0.940 525 V HN 0.632 nan 8.190 nan 0.000 0.489 526 I N 6.674 127.163 120.570 -0.135 0.000 2.306 526 I HA 0.514 4.681 4.170 -0.003 0.000 0.288 526 I C -2.463 173.539 176.117 -0.192 0.000 1.036 526 I CA -2.493 58.733 61.300 -0.124 0.000 1.221 526 I CB 1.219 39.156 38.000 -0.105 0.000 1.385 526 I HN 0.384 nan 8.210 nan 0.000 0.472 527 P HA 0.263 nan 4.420 nan 0.000 0.264 527 P C 0.817 177.941 177.300 -0.293 0.000 1.193 527 P CA 0.788 63.777 63.100 -0.185 0.000 0.763 527 P CB 0.678 32.427 31.700 0.081 0.000 0.810 528 G N 1.718 110.042 108.800 -0.794 0.000 2.217 528 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.246 528 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.246 528 G C -0.369 174.346 174.900 -0.307 0.000 0.990 528 G CA -0.093 44.684 45.100 -0.538 0.000 0.627 528 G HN 0.599 nan 8.290 nan 0.000 0.522 529 L N 1.208 122.152 121.223 -0.464 0.000 2.287 529 L HA 0.850 5.188 4.340 -0.003 0.000 0.287 529 L C -0.677 175.853 176.870 -0.567 0.000 1.022 529 L CA -1.706 52.945 54.840 -0.315 0.000 0.814 529 L CB 0.753 42.694 42.059 -0.196 0.000 1.217 529 L HN 0.140 nan 8.230 nan 0.000 0.420 530 Y N 2.669 122.933 120.300 -0.061 0.000 2.562 530 Y HA 0.831 5.379 4.550 -0.003 0.000 0.343 530 Y C 0.611 176.502 175.900 -0.016 0.000 1.025 530 Y CA -0.601 57.478 58.100 -0.036 0.000 1.082 530 Y CB 2.488 40.937 38.460 -0.018 0.000 1.264 530 Y HN 0.657 nan 8.280 nan 0.000 0.478 531 G N 0.138 109.016 108.800 0.131 0.000 2.638 531 G HA2 0.735 4.693 3.960 -0.003 0.000 0.302 531 G HA3 0.735 4.693 3.960 -0.003 0.000 0.302 531 G C -1.923 173.030 174.900 0.089 0.000 1.365 531 G CA -0.831 44.314 45.100 0.074 0.000 0.987 531 G HN 0.790 nan 8.290 nan 0.000 0.495 532 A N 0.455 123.327 122.820 0.086 0.000 2.488 532 A HA 1.066 5.384 4.320 -0.003 0.000 0.298 532 A C 0.397 178.038 177.584 0.095 0.000 1.044 532 A CA 0.410 52.516 52.037 0.114 0.000 0.693 532 A CB 1.414 20.520 19.000 0.177 0.000 1.272 532 A HN 2.713 nan 8.150 nan 0.000 0.402 533 G N 0.726 109.584 108.800 0.096 0.000 2.548 533 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.208 533 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.208 533 G C 0.606 175.551 174.900 0.074 0.000 1.308 533 G CA 0.467 45.638 45.100 0.117 0.000 0.924 533 G HN 1.215 nan 8.290 nan 0.000 0.540 534 E N -0.883 119.359 120.200 0.070 0.000 2.331 534 E HA -0.032 4.316 4.350 -0.003 0.000 0.199 534 E C 2.413 178.990 176.600 -0.038 0.000 1.008 534 E CA 1.424 57.807 56.400 -0.028 0.000 0.843 534 E CB -0.090 29.497 29.700 -0.188 0.000 0.761 534 E HN 0.704 nan 8.360 nan 0.000 0.507 535 V N 0.949 120.863 119.914 0.001 0.000 2.913 535 V HA -0.093 4.025 4.120 -0.003 0.000 0.260 535 V C 1.017 177.117 176.094 0.009 0.000 1.098 535 V CA 1.505 63.816 62.300 0.018 0.000 1.121 535 V CB -0.365 31.472 31.823 0.023 0.000 0.714 535 V HN 0.426 nan 8.190 nan 0.000 0.487 536 T N -1.535 113.010 114.554 -0.015 0.000 2.918 536 T HA 0.667 5.015 4.350 -0.003 0.000 0.283 536 T C 0.108 174.792 174.700 -0.027 0.000 1.001 536 T CA 0.004 62.074 62.100 -0.050 0.000 1.041 536 T CB 1.609 70.390 68.868 -0.145 0.000 1.028 536 T HN 0.407 nan 8.240 nan 0.000 0.511 537 G N -1.795 106.986 108.800 -0.031 0.000 2.498 537 G HA2 0.620 4.578 3.960 -0.003 0.000 0.312 537 G HA3 0.620 4.578 3.960 -0.003 0.000 0.312 537 G C 0.593 175.462 174.900 -0.051 0.000 1.230 537 G CA -0.451 44.651 45.100 0.003 0.000 0.968 537 G HN 1.744 nan 8.290 nan 0.000 0.481 538 G N -1.332 107.441 108.800 -0.043 0.000 2.307 538 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.210 538 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.210 538 G C 1.284 176.095 174.900 -0.149 0.000 1.005 538 G CA 0.770 45.824 45.100 -0.078 0.000 0.634 538 G HN 1.195 nan 8.290 nan 0.000 0.496 539 V N 0.463 120.226 119.914 -0.252 0.000 2.323 539 V HA 0.004 4.122 4.120 -0.003 0.000 0.244 539 V C 1.983 177.775 176.094 -0.503 0.000 1.041 539 V CA 2.620 64.655 62.300 -0.441 0.000 1.025 539 V CB -0.595 30.807 31.823 -0.701 0.000 0.656 539 V HN 0.578 nan 8.190 nan 0.000 0.451 540 H N -0.656 118.392 119.070 -0.037 0.000 2.586 540 H HA 0.471 5.025 4.556 -0.004 0.000 0.273 540 H C 1.490 176.760 175.328 -0.096 0.000 0.997 540 H CA 0.407 56.423 56.048 -0.053 0.000 1.177 540 H CB 0.349 30.101 29.762 -0.017 0.000 1.471 540 H HN 0.514 nan 8.280 nan 0.000 0.538 541 G N 1.341 110.106 108.800 -0.059 0.000 2.583 541 G HA2 -0.425 3.533 3.960 -0.003 0.000 0.292 541 G HA3 -0.425 3.533 3.960 -0.003 0.000 0.292 541 G C 1.263 175.955 174.900 -0.348 0.000 1.203 541 G CA 0.502 45.492 45.100 -0.185 0.000 0.987 541 G HN 0.531 nan 8.290 nan 0.000 0.554 542 A N 0.095 122.599 122.820 -0.525 0.000 2.218 542 A HA 0.542 4.860 4.320 -0.003 0.000 0.209 542 A C 0.836 178.282 177.584 -0.230 0.000 1.168 542 A CA 1.775 53.352 52.037 -0.768 0.000 0.804 542 A CB -0.251 18.330 19.000 -0.698 0.000 0.834 542 A HN 1.906 nan 8.150 nan 0.000 0.482 543 N N -1.143 117.481 118.700 -0.127 0.000 2.929 543 N HA 0.184 4.922 4.740 -0.003 0.000 0.245 543 N C -1.055 174.429 175.510 -0.042 0.000 1.081 543 N CA -0.442 52.577 53.050 -0.052 0.000 1.048 543 N CB 0.900 39.354 38.487 -0.055 0.000 1.629 543 N HN 0.242 nan 8.380 nan 0.000 0.598 544 R N 3.489 123.952 120.500 -0.061 0.000 2.459 544 R HA 0.515 4.853 4.340 -0.003 0.000 0.281 544 R C -0.553 175.671 176.300 -0.127 0.000 1.050 544 R CA -0.521 55.502 56.100 -0.128 0.000 1.055 544 R CB 0.644 30.681 30.300 -0.439 0.000 1.045 544 R HN 0.559 nan 8.270 nan 0.000 0.495 545 L N 2.704 123.872 121.223 -0.092 0.000 2.350 545 L HA 0.307 4.645 4.340 -0.003 0.000 0.275 545 L C 0.909 177.726 176.870 -0.089 0.000 1.099 545 L CA -0.565 54.233 54.840 -0.071 0.000 0.808 545 L CB 1.398 43.443 42.059 -0.024 0.000 1.149 545 L HN 0.856 nan 8.230 nan 0.000 0.442 546 G N 0.931 109.687 108.800 -0.074 0.000 2.305 546 G HA2 0.332 4.290 3.960 -0.003 0.000 0.243 546 G HA3 0.332 4.290 3.960 -0.003 0.000 0.243 546 G C 0.947 175.841 174.900 -0.010 0.000 1.288 546 G CA 0.525 45.597 45.100 -0.048 0.000 0.901 546 G HN 1.058 nan 8.290 nan 0.000 0.516 547 G N 2.297 111.102 108.800 0.008 0.000 2.195 547 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.246 547 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.246 547 G C 1.177 176.108 174.900 0.050 0.000 0.984 547 G CA 0.589 45.716 45.100 0.046 0.000 0.633 547 G HN 0.668 nan 8.290 nan 0.000 0.525 548 N N 0.570 119.272 118.700 0.003 0.000 2.424 548 N HA 0.339 5.077 4.740 -0.003 0.000 0.178 548 N C 2.347 177.895 175.510 0.064 0.000 1.060 548 N CA 1.428 54.517 53.050 0.064 0.000 0.901 548 N CB -0.233 38.312 38.487 0.097 0.000 0.979 548 N HN 0.683 nan 8.380 nan 0.000 0.451 549 A N 0.703 123.468 122.820 -0.091 0.000 1.929 549 A HA -0.000 4.318 4.320 -0.003 0.000 0.216 549 A C 1.927 179.582 177.584 0.118 0.000 1.176 549 A CA 0.674 52.691 52.037 -0.033 0.000 0.628 549 A CB -0.247 18.678 19.000 -0.127 0.000 0.816 549 A HN 0.095 nan 8.150 nan 0.000 0.444 550 I N -0.162 120.470 120.570 0.103 0.000 2.315 550 I HA -0.143 4.025 4.170 -0.003 0.000 0.248 550 I C 2.684 178.894 176.117 0.155 0.000 1.117 550 I CA 1.734 63.114 61.300 0.133 0.000 1.404 550 I CB -1.327 36.746 38.000 0.122 0.000 1.071 550 I HN 0.391 nan 8.210 nan 0.000 0.419 551 S N 0.779 116.569 115.700 0.151 0.000 2.356 551 S HA -0.247 4.221 4.470 -0.003 0.000 0.223 551 S C 1.912 176.631 174.600 0.198 0.000 1.032 551 S CA 2.030 60.325 58.200 0.158 0.000 1.005 551 S CB -0.257 63.031 63.200 0.146 0.000 0.867 551 S HN 0.503 nan 8.310 nan 0.000 0.449 552 D N 1.600 122.165 120.400 0.276 0.000 2.104 552 D HA -0.136 4.502 4.640 -0.003 0.000 0.194 552 D C 1.999 178.530 176.300 0.384 0.000 0.994 552 D CA 1.849 56.094 54.000 0.408 0.000 0.830 552 D CB -0.602 40.484 40.800 0.477 0.000 0.959 552 D HN 0.690 nan 8.370 nan 0.000 0.452 553 I N -1.932 118.807 120.570 0.281 0.000 2.439 553 I HA -0.152 4.016 4.170 -0.003 0.000 0.251 553 I C 1.971 178.230 176.117 0.237 0.000 1.139 553 I CA 0.581 62.033 61.300 0.252 0.000 1.438 553 I CB -0.362 37.762 38.000 0.207 0.000 1.085 553 I HN -0.088 nan 8.210 nan 0.000 0.427 554 I N 1.936 122.638 120.570 0.221 0.000 2.163 554 I HA -0.184 3.984 4.170 -0.003 0.000 0.240 554 I C 2.709 178.900 176.117 0.124 0.000 1.081 554 I CA 1.691 63.132 61.300 0.235 0.000 1.353 554 I CB -1.754 36.403 38.000 0.262 0.000 1.054 554 I HN 0.272 nan 8.210 nan 0.000 0.407 555 T N 1.330 115.918 114.554 0.058 0.000 2.652 555 T HA -0.178 4.170 4.350 -0.003 0.000 0.267 555 T C 1.809 176.370 174.700 -0.230 0.000 1.039 555 T CA 1.736 63.761 62.100 -0.126 0.000 1.153 555 T CB -0.365 68.377 68.868 -0.211 0.000 0.863 555 T HN 0.086 nan 8.240 nan 0.000 0.428 556 F N 0.979 120.939 119.950 0.016 0.000 2.293 556 F HA 0.194 4.720 4.527 -0.003 0.000 0.297 556 F C 2.577 178.388 175.800 0.017 0.000 1.089 556 F CA 0.594 58.597 58.000 0.004 0.000 1.377 556 F CB -0.890 38.123 39.000 0.021 0.000 1.051 556 F HN 0.209 nan 8.300 nan 0.000 0.511 557 G N -0.245 108.673 108.800 0.196 0.000 2.421 557 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.216 557 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.216 557 G C 1.784 176.713 174.900 0.048 0.000 1.171 557 G CA 0.772 45.958 45.100 0.142 0.000 0.775 557 G HN 0.237 nan 8.290 nan 0.000 0.543 558 R N -0.361 120.105 120.500 -0.056 0.000 2.073 558 R HA -0.034 4.304 4.340 -0.003 0.000 0.234 558 R C 2.475 178.648 176.300 -0.210 0.000 1.134 558 R CA 1.531 57.465 56.100 -0.277 0.000 0.952 558 R CB -0.426 29.452 30.300 -0.703 0.000 0.850 558 R HN 0.344 nan 8.270 nan 0.000 0.433 559 L N 0.650 121.780 121.223 -0.154 0.000 2.046 559 L HA -0.028 4.310 4.340 -0.003 0.000 0.208 559 L C 2.248 179.072 176.870 -0.076 0.000 1.077 559 L CA 2.201 56.980 54.840 -0.101 0.000 0.747 559 L CB -0.740 41.265 42.059 -0.090 0.000 0.896 559 L HN 0.255 nan 8.230 nan 0.000 0.432 560 A N -0.466 122.335 122.820 -0.032 0.000 1.933 560 A HA -0.045 4.273 4.320 -0.003 0.000 0.218 560 A C 2.335 179.767 177.584 -0.253 0.000 1.175 560 A CA 1.487 53.457 52.037 -0.112 0.000 0.628 560 A CB -1.583 17.439 19.000 0.037 0.000 0.814 560 A HN 0.541 nan 8.150 nan 0.000 0.444 561 G N -0.468 108.255 108.800 -0.129 0.000 2.418 561 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.217 561 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.217 561 G C 1.434 176.256 174.900 -0.130 0.000 1.158 561 G CA 0.929 45.962 45.100 -0.111 0.000 0.771 561 G HN 0.652 nan 8.290 nan 0.000 0.545 562 E N 0.294 120.421 120.200 -0.123 0.000 2.072 562 E HA -0.091 4.257 4.350 -0.003 0.000 0.191 562 E C 2.453 178.997 176.600 -0.093 0.000 0.985 562 E CA 0.792 57.136 56.400 -0.093 0.000 0.801 562 E CB -0.042 29.602 29.700 -0.093 0.000 0.750 562 E HN 0.355 nan 8.360 nan 0.000 0.452 563 E N 0.705 120.819 120.200 -0.143 0.000 2.106 563 E HA -0.140 4.208 4.350 -0.003 0.000 0.192 563 E C 2.069 178.553 176.600 -0.192 0.000 0.984 563 E CA 0.899 57.231 56.400 -0.114 0.000 0.806 563 E CB -0.180 29.471 29.700 -0.083 0.000 0.750 563 E HN 0.204 nan 8.360 nan 0.000 0.458 564 A N 1.586 124.093 122.820 -0.522 0.000 1.902 564 A HA -0.086 4.232 4.320 -0.003 0.000 0.217 564 A C 2.431 180.009 177.584 -0.010 0.000 1.181 564 A CA 2.019 53.817 52.037 -0.399 0.000 0.623 564 A CB -0.544 18.176 19.000 -0.467 0.000 0.818 564 A HN 0.267 nan 8.150 nan 0.000 0.443 565 A N -0.152 122.648 122.820 -0.034 0.000 1.877 565 A HA -0.155 4.163 4.320 -0.003 0.000 0.216 565 A C 2.114 179.729 177.584 0.051 0.000 1.186 565 A CA 1.847 53.898 52.037 0.023 0.000 0.620 565 A CB -0.445 18.557 19.000 0.004 0.000 0.822 565 A HN 0.537 nan 8.150 nan 0.000 0.443 566 K N -1.655 118.776 120.400 0.051 0.000 2.026 566 K HA -0.178 4.140 4.320 -0.003 0.000 0.208 566 K C 1.988 178.647 176.600 0.099 0.000 1.048 566 K CA 1.751 58.076 56.287 0.063 0.000 0.929 566 K CB -0.445 32.091 32.500 0.061 0.000 0.713 566 K HN 0.609 nan 8.250 nan 0.000 0.439 567 Y N 1.320 121.650 120.300 0.049 0.000 2.128 567 Y HA -0.296 4.252 4.550 -0.003 0.000 0.284 567 Y C 0.894 176.838 175.900 0.073 0.000 1.154 567 Y CA 1.599 59.755 58.100 0.093 0.000 1.149 567 Y CB 0.209 38.782 38.460 0.188 0.000 0.976 567 Y HN 0.167 nan 8.280 nan 0.000 0.505 568 S N 0.000 115.763 115.700 0.104 0.000 2.498 568 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 568 S CA 0.000 58.226 58.200 0.043 0.000 1.107 568 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517