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 1wqa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGKLFGTFGV RGIANEKITP EFAMKIGMAF GTLLKREGRK KPLVVVGRDT DATA SEQUENCE RVSGEMLKEA LISGLLSVGC DVIDVGIAPT PAVQWATKHF NADGGAVITA DATA SEQUENCE SHNPPEYNGI KLLEPNGMGL KKEREAIVEE LFFKEDFDRA KWYEIGEVRR DATA SEQUENCE EDIIKPYIEA IKSKVDVEAI KKRKPFVVVD TSNGAGSLTL PYLLRELGCK DATA SEQUENCE VITVNAQPDG YFPARNPEPN EENLKEFMEI VKALGADFGV AQDGDADRAV DATA SEQUENCE FIDENGRFIQ GDKTFALVAD AVLKEKGGGL LVTTVATSNL LDDIAKKHGA DATA SEQUENCE KVMRTKVGDL IVARALYENN GTIGGEENGG VIFPEHVLGR DGAMTVAKVV DATA SEQUENCE EIFAKSGKKF SELIDELPKY YQIKTKRHVE GDRHAIVNKV AEMARERGYT DATA SEQUENCE VDTTDGAKII FEDGWVLVRA SGTEPIIRIF SEAKSKEKAQ EYLNLGIELL DATA SEQUENCE EKALS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 G N 1.322 110.168 108.800 0.076 0.000 2.587 2 G HA2 0.061 4.131 3.960 0.184 0.000 0.216 2 G HA3 0.061 4.131 3.960 0.184 0.000 0.216 2 G C -0.032 174.936 174.900 0.114 0.000 1.124 2 G CA -0.128 45.027 45.100 0.091 0.000 0.858 2 G HN 0.234 nan 8.290 nan 0.000 0.523 3 K N -1.282 119.174 120.400 0.093 0.000 1.791 3 K HA -0.274 4.157 4.320 0.184 0.000 0.140 3 K C 1.812 178.511 176.600 0.166 0.000 1.312 3 K CA 1.481 57.850 56.287 0.137 0.000 0.382 3 K CB -1.481 31.105 32.500 0.144 0.000 0.635 3 K HN 0.744 nan 8.250 nan 0.000 0.838 4 L N 0.003 121.342 121.223 0.193 0.000 1.933 4 L HA -0.043 4.407 4.340 0.184 0.000 0.220 4 L C 1.179 177.861 176.870 -0.313 0.000 1.078 4 L CA 2.056 56.766 54.840 -0.217 0.000 0.773 4 L CB -0.549 41.067 42.059 -0.740 0.000 0.890 4 L HN 0.427 nan 8.230 nan 0.000 0.434 5 F N -0.875 119.083 119.950 0.013 0.000 2.371 5 F HA 0.415 5.052 4.527 0.182 0.000 0.329 5 F C 1.195 177.019 175.800 0.040 0.000 1.107 5 F CA -0.133 57.878 58.000 0.018 0.000 1.137 5 F CB 0.663 39.665 39.000 0.002 0.000 1.214 5 F HN 0.070 nan 8.300 nan 0.000 0.536 6 G N -0.127 108.823 108.800 0.251 0.000 2.630 6 G HA2 0.289 4.360 3.960 0.184 0.000 0.223 6 G HA3 0.289 4.360 3.960 0.184 0.000 0.223 6 G C 0.912 175.916 174.900 0.174 0.000 1.434 6 G CA 0.143 45.342 45.100 0.165 0.000 1.057 6 G HN 0.651 nan 8.290 nan 0.000 0.570 7 T N -2.984 111.657 114.554 0.145 0.000 2.788 7 T HA 0.007 4.467 4.350 0.184 0.000 0.268 7 T C 0.684 175.508 174.700 0.207 0.000 1.044 7 T CA 1.087 63.269 62.100 0.137 0.000 1.139 7 T CB -0.179 68.757 68.868 0.112 0.000 0.867 7 T HN 0.320 nan 8.240 nan 0.000 0.454 8 F N 1.463 121.432 119.950 0.031 0.000 3.050 8 F HA 0.491 5.127 4.527 0.182 0.000 0.382 8 F C 0.291 176.112 175.800 0.035 0.000 1.246 8 F CA -0.158 57.845 58.000 0.005 0.000 1.217 8 F CB 0.384 39.385 39.000 0.001 0.000 1.795 8 F HN 0.682 nan 8.300 nan 0.000 0.622 9 G N 1.991 110.948 108.800 0.261 0.000 2.660 9 G HA2 0.037 4.107 3.960 0.184 0.000 0.247 9 G HA3 0.037 4.107 3.960 0.184 0.000 0.247 9 G C -2.263 172.817 174.900 0.301 0.000 1.328 9 G CA -0.429 44.790 45.100 0.199 0.000 0.884 9 G HN 1.060 nan 8.290 nan 0.000 0.531 10 V N 1.374 121.430 119.914 0.237 0.000 2.876 10 V HA 0.996 5.226 4.120 0.184 0.000 0.312 10 V C -0.192 175.910 176.094 0.013 0.000 1.085 10 V CA 0.183 62.540 62.300 0.096 0.000 0.945 10 V CB 1.774 33.581 31.823 -0.028 0.000 1.017 10 V HN 1.709 nan 8.190 nan 0.000 0.428 11 R N 4.068 124.549 120.500 -0.031 0.000 2.817 11 R HA 0.956 5.406 4.340 0.184 0.000 0.268 11 R C -0.402 175.873 176.300 -0.043 0.000 1.027 11 R CA -0.159 55.919 56.100 -0.037 0.000 0.928 11 R CB 1.570 31.860 30.300 -0.017 0.000 1.228 11 R HN 1.518 nan 8.270 nan 0.000 0.469 12 G N 0.230 109.037 108.800 0.012 0.000 2.342 12 G HA2 0.299 4.370 3.960 0.184 0.000 0.297 12 G HA3 0.299 4.370 3.960 0.184 0.000 0.297 12 G C -1.345 173.480 174.900 -0.125 0.000 1.313 12 G CA -1.057 44.037 45.100 -0.010 0.000 0.830 12 G HN 0.443 nan 8.290 nan 0.000 0.506 13 I N 1.624 122.004 120.570 -0.317 0.000 2.496 13 I HA 0.423 4.704 4.170 0.184 0.000 0.285 13 I C 1.274 177.227 176.117 -0.273 0.000 1.080 13 I CA -0.341 60.680 61.300 -0.465 0.000 1.404 13 I CB 1.426 39.141 38.000 -0.475 0.000 1.403 13 I HN 0.696 nan 8.210 nan 0.000 0.539 14 A N 4.948 127.631 122.820 -0.229 0.000 2.511 14 A HA 0.108 4.538 4.320 0.184 0.000 0.242 14 A C 0.923 178.429 177.584 -0.131 0.000 1.069 14 A CA 0.285 52.232 52.037 -0.149 0.000 0.763 14 A CB -0.344 18.588 19.000 -0.114 0.000 1.001 14 A HN 1.041 nan 8.150 nan 0.000 0.498 15 N N 0.096 118.738 118.700 -0.097 0.000 2.863 15 N HA -0.199 4.651 4.740 0.184 0.000 0.245 15 N C 0.703 176.168 175.510 -0.076 0.000 1.001 15 N CA 1.534 54.543 53.050 -0.069 0.000 0.901 15 N CB -0.520 37.932 38.487 -0.058 0.000 1.124 15 N HN 0.886 nan 8.380 nan 0.000 0.582 16 E N 0.167 120.301 120.200 -0.109 0.000 2.694 16 E HA 0.131 4.592 4.350 0.184 0.000 0.224 16 E C 1.345 177.879 176.600 -0.111 0.000 1.068 16 E CA -0.357 55.984 56.400 -0.099 0.000 1.043 16 E CB 0.114 29.741 29.700 -0.123 0.000 2.367 16 E HN 0.117 nan 8.360 nan 0.000 0.565 17 K N 0.764 121.062 120.400 -0.169 0.000 2.076 17 K HA 0.015 4.445 4.320 0.184 0.000 0.204 17 K C 0.493 176.834 176.600 -0.432 0.000 1.051 17 K CA 0.712 56.852 56.287 -0.245 0.000 0.949 17 K CB 0.235 32.571 32.500 -0.273 0.000 0.726 17 K HN 0.071 nan 8.250 nan 0.000 0.443 18 I N 3.841 124.172 120.570 -0.399 0.000 2.224 18 I HA 0.046 4.327 4.170 0.184 0.000 0.293 18 I C 0.290 176.325 176.117 -0.136 0.000 1.155 18 I CA 0.026 61.080 61.300 -0.410 0.000 1.297 18 I CB -0.515 37.306 38.000 -0.298 0.000 1.487 18 I HN 0.208 nan 8.210 nan 0.000 0.564 19 T N 2.934 117.478 114.554 -0.017 0.000 2.910 19 T HA 0.485 4.945 4.350 0.184 0.000 0.279 19 T C -1.856 172.916 174.700 0.120 0.000 0.989 19 T CA -1.717 60.414 62.100 0.052 0.000 0.968 19 T CB 1.716 70.629 68.868 0.075 0.000 1.135 19 T HN 0.097 nan 8.240 nan 0.000 0.562 20 P HA 0.030 nan 4.420 nan 0.000 0.217 20 P C 1.164 178.519 177.300 0.093 0.000 1.151 20 P CA 0.880 64.024 63.100 0.074 0.000 0.828 20 P CB 0.027 31.750 31.700 0.038 0.000 0.788 21 E N -1.213 119.045 120.200 0.097 0.000 2.077 21 E HA -0.179 4.282 4.350 0.184 0.000 0.193 21 E C 1.736 178.411 176.600 0.125 0.000 0.989 21 E CA 0.947 57.395 56.400 0.079 0.000 0.800 21 E CB -1.016 28.725 29.700 0.069 0.000 0.746 21 E HN 0.218 nan 8.360 nan 0.000 0.452 22 F N 1.112 121.103 119.950 0.069 0.000 2.102 22 F HA -0.214 4.423 4.527 0.183 0.000 0.298 22 F C 2.189 178.084 175.800 0.158 0.000 1.105 22 F CA 1.564 59.664 58.000 0.167 0.000 1.239 22 F CB -0.334 38.739 39.000 0.122 0.000 0.991 22 F HN 0.031 nan 8.300 nan 0.000 0.474 23 A N 0.500 123.509 122.820 0.316 0.000 1.902 23 A HA -0.241 4.190 4.320 0.184 0.000 0.217 23 A C 2.359 179.968 177.584 0.041 0.000 1.181 23 A CA 1.821 53.963 52.037 0.175 0.000 0.623 23 A CB -0.973 18.119 19.000 0.153 0.000 0.818 23 A HN 0.616 nan 8.150 nan 0.000 0.443 24 M N -0.555 119.055 119.600 0.015 0.000 2.117 24 M HA -0.190 4.400 4.480 0.184 0.000 0.262 24 M C 1.928 178.133 176.300 -0.158 0.000 1.065 24 M CA 2.034 57.297 55.300 -0.061 0.000 1.114 24 M CB -0.198 32.367 32.600 -0.058 0.000 1.361 24 M HN 0.351 nan 8.290 nan 0.000 0.408 25 K N 0.166 120.471 120.400 -0.158 0.000 2.097 25 K HA -0.091 4.340 4.320 0.184 0.000 0.205 25 K C 1.885 178.424 176.600 -0.100 0.000 1.050 25 K CA 1.082 57.215 56.287 -0.258 0.000 0.938 25 K CB -0.131 32.133 32.500 -0.393 0.000 0.718 25 K HN 0.358 nan 8.250 nan 0.000 0.442 26 I N 0.895 121.469 120.570 0.006 0.000 2.226 26 I HA -0.172 4.108 4.170 0.184 0.000 0.245 26 I C 2.450 178.597 176.117 0.051 0.000 1.100 26 I CA 1.591 62.919 61.300 0.047 0.000 1.374 26 I CB -1.535 36.425 38.000 -0.067 0.000 1.057 26 I HN 0.259 nan 8.210 nan 0.000 0.413 27 G N 0.435 109.230 108.800 -0.008 0.000 2.418 27 G HA2 -0.237 3.833 3.960 0.184 0.000 0.217 27 G HA3 -0.237 3.833 3.960 0.184 0.000 0.217 27 G C 1.757 176.613 174.900 -0.073 0.000 1.158 27 G CA 0.459 45.569 45.100 0.017 0.000 0.771 27 G HN 0.264 nan 8.290 nan 0.000 0.545 28 M N 0.691 120.104 119.600 -0.311 0.000 2.175 28 M HA 0.057 4.647 4.480 0.184 0.000 0.264 28 M C 3.004 179.111 176.300 -0.322 0.000 1.063 28 M CA 1.237 56.205 55.300 -0.554 0.000 1.119 28 M CB -0.141 31.651 32.600 -1.347 0.000 1.377 28 M HN 0.321 nan 8.290 nan 0.000 0.415 29 A N 0.109 122.867 122.820 -0.104 0.000 1.897 29 A HA -0.155 4.276 4.320 0.184 0.000 0.215 29 A C 1.957 179.696 177.584 0.259 0.000 1.181 29 A CA 1.147 53.353 52.037 0.280 0.000 0.620 29 A CB -0.835 18.406 19.000 0.402 0.000 0.821 29 A HN 0.462 nan 8.150 nan 0.000 0.443 30 F N 1.384 121.356 119.950 0.038 0.000 2.102 30 F HA -0.015 4.622 4.527 0.185 0.000 0.298 30 F C 2.329 178.130 175.800 0.001 0.000 1.105 30 F CA 1.205 59.217 58.000 0.021 0.000 1.239 30 F CB -0.980 38.024 39.000 0.008 0.000 0.991 30 F HN 0.190 nan 8.300 nan 0.000 0.474 31 G N -1.110 107.673 108.800 -0.028 0.000 2.422 31 G HA2 -0.236 3.834 3.960 0.184 0.000 0.218 31 G HA3 -0.236 3.834 3.960 0.184 0.000 0.218 31 G C 1.684 176.528 174.900 -0.095 0.000 1.146 31 G CA 1.366 46.371 45.100 -0.158 0.000 0.769 31 G HN 0.395 nan 8.290 nan 0.000 0.547 32 T N 1.011 115.565 114.554 0.001 0.000 2.737 32 T HA -0.115 4.346 4.350 0.184 0.000 0.265 32 T C 2.249 176.967 174.700 0.029 0.000 1.038 32 T CA 1.187 63.313 62.100 0.044 0.000 1.144 32 T CB -0.251 68.711 68.868 0.156 0.000 0.866 32 T HN 0.156 nan 8.240 nan 0.000 0.434 33 L N 1.281 122.537 121.223 0.056 0.000 2.012 33 L HA -0.036 4.415 4.340 0.184 0.000 0.210 33 L C 2.150 179.003 176.870 -0.029 0.000 1.073 33 L CA 1.690 56.559 54.840 0.048 0.000 0.748 33 L CB -0.847 41.286 42.059 0.124 0.000 0.891 33 L HN 0.254 nan 8.230 nan 0.000 0.431 34 L N -0.748 120.397 121.223 -0.131 0.000 2.079 34 L HA -0.262 4.189 4.340 0.184 0.000 0.210 34 L C 2.616 179.420 176.870 -0.110 0.000 1.081 34 L CA 1.699 56.431 54.840 -0.181 0.000 0.752 34 L CB -0.610 41.244 42.059 -0.342 0.000 0.896 34 L HN 0.291 nan 8.230 nan 0.000 0.433 35 K N -0.230 120.117 120.400 -0.088 0.000 2.062 35 K HA -0.083 4.348 4.320 0.184 0.000 0.205 35 K C 2.200 178.778 176.600 -0.035 0.000 1.051 35 K CA 0.979 57.229 56.287 -0.061 0.000 0.941 35 K CB -0.054 32.415 32.500 -0.053 0.000 0.719 35 K HN 0.199 nan 8.250 nan 0.000 0.440 36 R N 1.031 121.520 120.500 -0.019 0.000 2.193 36 R HA -0.105 4.345 4.340 0.184 0.000 0.229 36 R C 1.433 177.730 176.300 -0.006 0.000 1.110 36 R CA 0.971 57.068 56.100 -0.005 0.000 0.988 36 R CB -0.045 30.262 30.300 0.013 0.000 0.871 36 R HN 0.308 nan 8.270 nan 0.000 0.458 37 E N -0.453 119.738 120.200 -0.014 0.000 2.511 37 E HA 0.007 4.468 4.350 0.184 0.000 0.196 37 E C 0.643 177.233 176.600 -0.017 0.000 1.066 37 E CA 0.411 56.804 56.400 -0.011 0.000 0.871 37 E CB 0.468 30.160 29.700 -0.014 0.000 0.863 37 E HN 0.532 nan 8.360 nan 0.000 0.520 38 G N 1.680 110.467 108.800 -0.022 0.000 2.148 38 G HA2 -0.210 3.860 3.960 0.184 0.000 0.157 38 G HA3 -0.210 3.860 3.960 0.184 0.000 0.157 38 G C -0.164 174.717 174.900 -0.031 0.000 1.012 38 G CA -0.657 44.430 45.100 -0.022 0.000 0.677 38 G HN 0.072 nan 8.290 nan 0.000 0.506 39 R N 0.340 120.814 120.500 -0.042 0.000 2.295 39 R HA 0.466 4.916 4.340 0.184 0.000 0.324 39 R C 1.126 177.395 176.300 -0.052 0.000 0.968 39 R CA -0.846 55.224 56.100 -0.051 0.000 0.837 39 R CB 1.640 31.899 30.300 -0.068 0.000 1.133 39 R HN -0.006 nan 8.270 nan 0.000 0.450 40 K N 2.331 122.703 120.400 -0.046 0.000 2.057 40 K HA -0.099 4.331 4.320 0.184 0.000 0.207 40 K C 0.034 176.600 176.600 -0.057 0.000 1.049 40 K CA 1.630 57.889 56.287 -0.046 0.000 0.931 40 K CB 0.261 32.738 32.500 -0.037 0.000 0.714 40 K HN 0.421 nan 8.250 nan 0.000 0.440 41 K N 1.198 121.562 120.400 -0.060 0.000 2.756 41 K HA 0.277 4.707 4.320 0.184 0.000 0.218 41 K C -2.736 173.817 176.600 -0.077 0.000 1.057 41 K CA -1.627 54.618 56.287 -0.069 0.000 1.056 41 K CB 1.485 33.949 32.500 -0.060 0.000 1.235 41 K HN -0.166 nan 8.250 nan 0.000 0.547 42 P HA -0.025 nan 4.420 nan 0.000 0.268 42 P C -1.237 175.998 177.300 -0.108 0.000 1.208 42 P CA -0.502 62.527 63.100 -0.118 0.000 0.777 42 P CB 0.514 32.111 31.700 -0.173 0.000 0.875 43 L N 3.865 125.028 121.223 -0.100 0.000 2.325 43 L HA 0.498 4.948 4.340 0.184 0.000 0.281 43 L C -1.239 175.583 176.870 -0.080 0.000 1.004 43 L CA -0.413 54.378 54.840 -0.082 0.000 0.823 43 L CB 1.525 43.547 42.059 -0.061 0.000 1.236 43 L HN 0.047 nan 8.230 nan 0.000 0.415 44 V N 5.654 125.526 119.914 -0.070 0.000 2.540 44 V HA 0.498 4.728 4.120 0.184 0.000 0.302 44 V C -0.299 175.795 176.094 0.000 0.000 1.035 44 V CA -0.806 61.478 62.300 -0.027 0.000 0.873 44 V CB 1.988 33.796 31.823 -0.025 0.000 0.992 44 V HN 0.498 nan 8.190 nan 0.000 0.428 45 V N 5.426 125.365 119.914 0.042 0.000 2.465 45 V HA 0.481 4.711 4.120 0.184 0.000 0.279 45 V C -0.143 175.990 176.094 0.064 0.000 1.045 45 V CA -0.221 62.105 62.300 0.043 0.000 0.938 45 V CB 1.765 33.649 31.823 0.102 0.000 0.986 45 V HN 0.626 nan 8.190 nan 0.000 0.467 46 V N 4.091 124.028 119.914 0.039 0.000 2.577 46 V HA 0.904 5.135 4.120 0.184 0.000 0.303 46 V C 0.394 176.509 176.094 0.035 0.000 1.042 46 V CA -0.072 62.254 62.300 0.043 0.000 0.872 46 V CB 1.694 33.537 31.823 0.033 0.000 0.998 46 V HN 1.008 nan 8.190 nan 0.000 0.423 47 G N 3.967 112.789 108.800 0.037 0.000 2.798 47 G HA2 0.915 4.985 3.960 0.184 0.000 0.286 47 G HA3 0.915 4.985 3.960 0.184 0.000 0.286 47 G C -1.231 173.679 174.900 0.018 0.000 1.389 47 G CA -0.884 44.233 45.100 0.029 0.000 0.894 47 G HN 0.870 nan 8.290 nan 0.000 0.488 48 R N -0.967 119.541 120.500 0.013 0.000 2.733 48 R HA 0.594 5.044 4.340 0.184 0.000 0.272 48 R C -1.294 175.014 176.300 0.012 0.000 1.029 48 R CA -0.799 55.307 56.100 0.010 0.000 0.888 48 R CB 1.130 31.436 30.300 0.010 0.000 1.251 48 R HN 0.577 nan 8.270 nan 0.000 0.464 49 D N -0.255 120.157 120.400 0.021 0.000 2.475 49 D HA 0.076 4.826 4.640 0.184 0.000 0.286 49 D C 0.890 177.207 176.300 0.028 0.000 1.205 49 D CA 0.080 54.104 54.000 0.039 0.000 1.092 49 D CB -0.093 40.751 40.800 0.075 0.000 1.147 49 D HN 0.677 nan 8.370 nan 0.000 0.575 50 T N -3.975 110.600 114.554 0.034 0.000 3.129 50 T HA 0.149 4.609 4.350 0.184 0.000 0.251 50 T C 0.714 175.342 174.700 -0.119 0.000 1.117 50 T CA -0.425 61.648 62.100 -0.045 0.000 1.034 50 T CB -0.400 68.414 68.868 -0.089 0.000 0.968 50 T HN 0.222 nan 8.240 nan 0.000 0.526 51 R N 0.708 121.179 120.500 -0.048 0.000 2.640 51 R HA 0.196 4.646 4.340 0.184 0.000 0.270 51 R C 1.279 177.508 176.300 -0.118 0.000 1.024 51 R CA -0.224 55.828 56.100 -0.080 0.000 1.085 51 R CB 0.504 30.826 30.300 0.037 0.000 0.963 51 R HN 0.021 nan 8.270 nan 0.000 0.426 52 V N 1.629 121.427 119.914 -0.194 0.000 2.594 52 V HA -0.233 3.997 4.120 0.184 0.000 0.253 52 V C 1.897 177.925 176.094 -0.109 0.000 1.069 52 V CA 2.335 64.524 62.300 -0.185 0.000 1.082 52 V CB -0.388 31.226 31.823 -0.348 0.000 0.680 52 V HN 0.942 nan 8.190 nan 0.000 0.469 53 S N -0.100 115.546 115.700 -0.090 0.000 2.575 53 S HA 0.118 4.698 4.470 0.184 0.000 0.215 53 S C 1.930 176.511 174.600 -0.032 0.000 0.966 53 S CA 0.529 58.695 58.200 -0.058 0.000 0.911 53 S CB 0.261 63.425 63.200 -0.059 0.000 0.780 53 S HN 0.481 nan 8.310 nan 0.000 0.514 54 G N 2.202 110.985 108.800 -0.029 0.000 2.446 54 G HA2 -0.242 3.829 3.960 0.184 0.000 0.217 54 G HA3 -0.242 3.829 3.960 0.184 0.000 0.217 54 G C 1.268 176.164 174.900 -0.006 0.000 1.168 54 G CA 0.944 46.038 45.100 -0.011 0.000 0.771 54 G HN 0.636 nan 8.290 nan 0.000 0.551 55 E N -0.418 119.775 120.200 -0.011 0.000 2.051 55 E HA -0.164 4.296 4.350 0.184 0.000 0.192 55 E C 2.343 178.942 176.600 -0.002 0.000 0.991 55 E CA 1.049 57.446 56.400 -0.006 0.000 0.799 55 E CB -0.231 29.465 29.700 -0.007 0.000 0.748 55 E HN 0.374 nan 8.360 nan 0.000 0.449 56 M N 0.635 120.232 119.600 -0.005 0.000 2.117 56 M HA -0.159 4.431 4.480 0.184 0.000 0.262 56 M C 2.022 178.327 176.300 0.009 0.000 1.065 56 M CA 1.434 56.734 55.300 -0.000 0.000 1.114 56 M CB -0.245 32.352 32.600 -0.005 0.000 1.361 56 M HN 0.242 nan 8.290 nan 0.000 0.408 57 L N -0.143 121.088 121.223 0.012 0.000 2.156 57 L HA -0.176 4.274 4.340 0.184 0.000 0.208 57 L C 2.631 179.519 176.870 0.030 0.000 1.095 57 L CA 0.956 55.814 54.840 0.030 0.000 0.770 57 L CB -0.744 41.335 42.059 0.034 0.000 0.914 57 L HN 0.339 nan 8.230 nan 0.000 0.439 58 K N 0.287 120.699 120.400 0.019 0.000 2.057 58 K HA -0.179 4.251 4.320 0.184 0.000 0.206 58 K C 1.905 178.512 176.600 0.012 0.000 1.050 58 K CA 1.204 57.502 56.287 0.017 0.000 0.935 58 K CB 0.133 32.639 32.500 0.011 0.000 0.715 58 K HN 0.231 nan 8.250 nan 0.000 0.439 59 E N 0.511 120.716 120.200 0.008 0.000 2.077 59 E HA -0.163 4.297 4.350 0.184 0.000 0.193 59 E C 1.981 178.583 176.600 0.002 0.000 0.989 59 E CA 1.156 57.558 56.400 0.003 0.000 0.800 59 E CB -0.253 29.448 29.700 0.001 0.000 0.746 59 E HN 0.418 nan 8.360 nan 0.000 0.452 60 A N 1.424 124.250 122.820 0.009 0.000 1.877 60 A HA -0.166 4.264 4.320 0.184 0.000 0.216 60 A C 2.317 179.902 177.584 0.001 0.000 1.186 60 A CA 1.442 53.483 52.037 0.008 0.000 0.620 60 A CB -0.745 18.271 19.000 0.025 0.000 0.822 60 A HN 0.245 nan 8.150 nan 0.000 0.443 61 L N -0.062 121.170 121.223 0.016 0.000 2.017 61 L HA -0.136 4.314 4.340 0.184 0.000 0.208 61 L C 2.301 179.173 176.870 0.002 0.000 1.073 61 L CA 1.865 56.715 54.840 0.016 0.000 0.745 61 L CB -0.296 41.786 42.059 0.039 0.000 0.894 61 L HN 0.447 nan 8.230 nan 0.000 0.432 62 I N -1.259 119.312 120.570 0.003 0.000 2.226 62 I HA -0.302 3.979 4.170 0.184 0.000 0.245 62 I C 2.690 178.794 176.117 -0.022 0.000 1.100 62 I CA 1.473 62.769 61.300 -0.007 0.000 1.374 62 I CB -0.530 37.466 38.000 -0.007 0.000 1.057 62 I HN 0.374 nan 8.210 nan 0.000 0.413 63 S N 0.888 116.574 115.700 -0.023 0.000 2.370 63 S HA -0.168 4.412 4.470 0.184 0.000 0.226 63 S C 2.122 176.690 174.600 -0.053 0.000 1.033 63 S CA 1.789 59.970 58.200 -0.031 0.000 1.011 63 S CB -0.676 62.509 63.200 -0.025 0.000 0.852 63 S HN 0.568 nan 8.310 nan 0.000 0.457 64 G N 1.514 110.272 108.800 -0.069 0.000 2.446 64 G HA2 -0.144 3.927 3.960 0.184 0.000 0.217 64 G HA3 -0.144 3.927 3.960 0.184 0.000 0.217 64 G C 1.444 176.274 174.900 -0.117 0.000 1.168 64 G CA 1.015 46.041 45.100 -0.124 0.000 0.771 64 G HN 0.518 nan 8.290 nan 0.000 0.551 65 L N -0.007 121.172 121.223 -0.073 0.000 2.012 65 L HA -0.067 4.383 4.340 0.184 0.000 0.210 65 L C 2.954 179.781 176.870 -0.071 0.000 1.073 65 L CA 0.794 55.596 54.840 -0.064 0.000 0.748 65 L CB -0.441 41.601 42.059 -0.029 0.000 0.891 65 L HN 0.195 nan 8.230 nan 0.000 0.431 66 L N -0.536 120.653 121.223 -0.057 0.000 2.083 66 L HA -0.189 4.261 4.340 0.184 0.000 0.209 66 L C 2.836 179.672 176.870 -0.057 0.000 1.083 66 L CA 1.467 56.276 54.840 -0.052 0.000 0.752 66 L CB -0.804 41.233 42.059 -0.037 0.000 0.899 66 L HN 0.404 nan 8.230 nan 0.000 0.433 67 S N 0.082 115.745 115.700 -0.062 0.000 2.442 67 S HA -0.100 4.480 4.470 0.184 0.000 0.236 67 S C 1.523 176.083 174.600 -0.068 0.000 1.007 67 S CA 0.978 59.143 58.200 -0.059 0.000 0.965 67 S CB -0.678 62.484 63.200 -0.063 0.000 0.773 67 S HN 0.357 nan 8.310 nan 0.000 0.504 68 V N -2.442 117.422 119.914 -0.084 0.000 3.342 68 V HA 0.731 4.961 4.120 0.184 0.000 0.322 68 V C 1.285 177.331 176.094 -0.079 0.000 1.370 68 V CA -0.126 62.129 62.300 -0.076 0.000 1.170 68 V CB -0.953 30.819 31.823 -0.085 0.000 1.101 68 V HN 0.739 nan 8.190 nan 0.000 0.442 69 G N -0.449 108.302 108.800 -0.083 0.000 2.132 69 G HA2 -0.235 3.836 3.960 0.184 0.000 0.234 69 G HA3 -0.235 3.836 3.960 0.184 0.000 0.234 69 G C 0.087 174.935 174.900 -0.087 0.000 0.989 69 G CA -0.051 44.996 45.100 -0.089 0.000 0.676 69 G HN 0.701 nan 8.290 nan 0.000 0.522 70 C N 1.242 120.490 119.300 -0.088 0.000 2.350 70 C HA 0.624 5.195 4.460 0.184 0.000 0.348 70 C C 0.406 175.350 174.990 -0.077 0.000 1.260 70 C CA -1.120 57.842 59.018 -0.093 0.000 1.966 70 C CB 1.031 28.704 27.740 -0.112 0.000 2.380 70 C HN 0.466 nan 8.230 nan 0.000 0.535 71 D N 1.156 121.510 120.400 -0.076 0.000 2.313 71 D HA 0.503 5.253 4.640 0.184 0.000 0.247 71 D C -0.424 175.833 176.300 -0.072 0.000 1.094 71 D CA 0.203 54.161 54.000 -0.069 0.000 0.925 71 D CB 1.384 42.143 40.800 -0.068 0.000 1.188 71 D HN 0.246 nan 8.370 nan 0.000 0.430 72 V N 2.394 122.266 119.914 -0.070 0.000 2.789 72 V HA 0.415 4.646 4.120 0.184 0.000 0.311 72 V C -0.017 176.019 176.094 -0.097 0.000 1.073 72 V CA -0.761 61.498 62.300 -0.069 0.000 0.921 72 V CB 2.091 33.887 31.823 -0.045 0.000 1.009 72 V HN 0.354 nan 8.190 nan 0.000 0.426 73 I N 3.201 123.699 120.570 -0.120 0.000 2.354 73 I HA 0.344 4.624 4.170 0.184 0.000 0.286 73 I C -0.755 175.294 176.117 -0.112 0.000 1.007 73 I CA -0.313 60.874 61.300 -0.188 0.000 1.167 73 I CB 1.578 39.351 38.000 -0.379 0.000 1.320 73 I HN 0.566 nan 8.210 nan 0.000 0.458 74 D N 6.463 126.813 120.400 -0.083 0.000 2.380 74 D HA 0.132 4.882 4.640 0.184 0.000 0.230 74 D C 0.759 177.045 176.300 -0.023 0.000 1.154 74 D CA -0.382 53.596 54.000 -0.036 0.000 0.859 74 D CB 1.599 42.384 40.800 -0.026 0.000 1.045 74 D HN 0.352 nan 8.370 nan 0.000 0.495 75 V N 2.260 122.180 119.914 0.011 0.000 3.577 75 V HA 0.438 4.669 4.120 0.184 0.000 0.294 75 V C 1.304 177.424 176.094 0.042 0.000 1.317 75 V CA 0.463 62.795 62.300 0.053 0.000 1.169 75 V CB -0.828 31.068 31.823 0.121 0.000 1.011 75 V HN 0.708 nan 8.190 nan 0.000 0.426 76 G N 1.462 110.276 108.800 0.022 0.000 2.574 76 G HA2 -0.293 3.777 3.960 0.184 0.000 0.286 76 G HA3 -0.293 3.777 3.960 0.184 0.000 0.286 76 G C -0.166 174.744 174.900 0.015 0.000 1.212 76 G CA 0.292 45.401 45.100 0.016 0.000 0.979 76 G HN 0.655 nan 8.290 nan 0.000 0.557 77 I N 2.231 122.808 120.570 0.012 0.000 2.325 77 I HA 0.585 4.866 4.170 0.184 0.000 0.291 77 I C 0.720 176.840 176.117 0.005 0.000 1.019 77 I CA 0.393 61.699 61.300 0.009 0.000 1.302 77 I CB 0.884 38.889 38.000 0.008 0.000 1.401 77 I HN 1.093 nan 8.210 nan 0.000 0.485 78 A N 7.584 130.402 122.820 -0.004 0.000 2.608 78 A HA 0.746 5.176 4.320 0.184 0.000 0.292 78 A C -2.922 174.633 177.584 -0.048 0.000 1.066 78 A CA -1.395 50.621 52.037 -0.036 0.000 0.676 78 A CB 1.348 20.311 19.000 -0.062 0.000 1.277 78 A HN 0.359 nan 8.150 nan 0.000 0.413 79 P HA 0.184 nan 4.420 nan 0.000 0.267 79 P C 0.962 178.226 177.300 -0.062 0.000 1.200 79 P CA 0.349 63.417 63.100 -0.053 0.000 0.772 79 P CB 0.522 32.188 31.700 -0.057 0.000 0.855 80 T N 3.719 118.269 114.554 -0.008 0.000 2.665 80 T HA -0.119 4.341 4.350 0.184 0.000 0.268 80 T C -0.880 173.843 174.700 0.038 0.000 1.035 80 T CA 2.247 64.353 62.100 0.011 0.000 1.151 80 T CB -1.727 67.149 68.868 0.013 0.000 0.862 80 T HN 0.543 nan 8.240 nan 0.000 0.438 81 P HA 0.065 nan 4.420 nan 0.000 0.220 81 P C 1.240 178.573 177.300 0.054 0.000 1.148 81 P CA 0.988 64.167 63.100 0.131 0.000 0.803 81 P CB -0.183 31.660 31.700 0.238 0.000 0.782 82 A N -0.625 122.044 122.820 -0.253 0.000 1.929 82 A HA -0.072 4.358 4.320 0.184 0.000 0.216 82 A C 2.237 179.806 177.584 -0.024 0.000 1.176 82 A CA 1.301 53.005 52.037 -0.555 0.000 0.628 82 A CB -1.473 16.902 19.000 -1.040 0.000 0.816 82 A HN 0.040 nan 8.150 nan 0.000 0.444 83 V N -0.005 119.909 119.914 0.000 0.000 2.453 83 V HA -0.269 3.962 4.120 0.184 0.000 0.247 83 V C 2.539 178.703 176.094 0.117 0.000 1.048 83 V CA 2.042 64.390 62.300 0.081 0.000 1.049 83 V CB -0.887 30.967 31.823 0.051 0.000 0.672 83 V HN 0.614 nan 8.190 nan 0.000 0.457 84 Q N -1.405 118.464 119.800 0.115 0.000 2.079 84 Q HA -0.246 4.204 4.340 0.184 0.000 0.200 84 Q C 2.070 178.134 176.000 0.107 0.000 0.974 84 Q CA 2.073 57.942 55.803 0.111 0.000 0.840 84 Q CB -0.270 28.541 28.738 0.121 0.000 0.898 84 Q HN 0.797 nan 8.270 nan 0.000 0.430 85 W N 1.209 122.495 121.300 -0.023 0.000 2.338 85 W HA -0.201 4.569 4.660 0.183 0.000 0.304 85 W C 2.179 178.708 176.519 0.017 0.000 1.212 85 W CA 1.940 59.264 57.345 -0.035 0.000 1.264 85 W CB -0.270 29.196 29.460 0.010 0.000 1.142 85 W HN 0.091 nan 8.180 nan 0.000 0.512 86 A N -0.404 122.492 122.820 0.127 0.000 1.930 86 A HA -0.152 4.279 4.320 0.184 0.000 0.217 86 A C 1.894 179.510 177.584 0.053 0.000 1.175 86 A CA 2.198 54.248 52.037 0.022 0.000 0.627 86 A CB -1.325 17.895 19.000 0.367 0.000 0.815 86 A HN 0.304 nan 8.150 nan 0.000 0.443 87 T N -0.274 114.320 114.554 0.067 0.000 2.684 87 T HA -0.177 4.283 4.350 0.184 0.000 0.267 87 T C 1.999 176.683 174.700 -0.027 0.000 1.036 87 T CA 1.855 63.994 62.100 0.065 0.000 1.148 87 T CB -0.164 68.739 68.868 0.058 0.000 0.863 87 T HN 0.635 nan 8.240 nan 0.000 0.436 88 K N -0.182 120.138 120.400 -0.133 0.000 2.025 88 K HA -0.172 4.258 4.320 0.184 0.000 0.207 88 K C 2.293 178.724 176.600 -0.282 0.000 1.049 88 K CA 1.399 57.575 56.287 -0.186 0.000 0.933 88 K CB -0.216 32.157 32.500 -0.212 0.000 0.714 88 K HN 0.383 nan 8.250 nan 0.000 0.438 89 H N -0.338 118.338 119.070 -0.657 0.000 2.319 89 H HA -0.152 4.514 4.556 0.184 0.000 0.297 89 H C 1.038 176.019 175.328 -0.579 0.000 1.097 89 H CA 2.349 57.882 56.048 -0.859 0.000 1.285 89 H CB -0.232 28.570 29.762 -1.599 0.000 1.368 89 H HN 0.235 nan 8.280 nan 0.000 0.495 90 F N 0.190 119.973 119.950 -0.279 0.000 2.773 90 F HA 0.115 4.752 4.527 0.183 0.000 0.304 90 F C 0.578 176.272 175.800 -0.176 0.000 1.129 90 F CA 0.042 57.901 58.000 -0.236 0.000 1.378 90 F CB 0.077 39.017 39.000 -0.101 0.000 1.095 90 F HN 0.137 nan 8.300 nan 0.000 0.565 91 N N 0.457 119.127 118.700 -0.049 0.000 2.740 91 N HA -0.186 4.664 4.740 0.184 0.000 0.248 91 N C 0.091 175.597 175.510 -0.007 0.000 1.062 91 N CA 0.624 53.648 53.050 -0.043 0.000 0.704 91 N CB -1.192 37.263 38.487 -0.052 0.000 0.968 91 N HN 0.322 nan 8.380 nan 0.000 0.547 92 A N -0.109 122.721 122.820 0.017 0.000 2.296 92 A HA 0.299 4.729 4.320 0.184 0.000 0.264 92 A C 1.112 178.685 177.584 -0.018 0.000 1.097 92 A CA -0.093 51.949 52.037 0.008 0.000 0.811 92 A CB 0.487 19.510 19.000 0.038 0.000 1.072 92 A HN 0.191 nan 8.150 nan 0.000 0.495 93 D N -0.337 120.037 120.400 -0.044 0.000 2.354 93 D HA 0.278 5.028 4.640 0.184 0.000 0.209 93 D C 0.733 176.999 176.300 -0.056 0.000 1.015 93 D CA 1.485 55.445 54.000 -0.066 0.000 0.867 93 D CB 0.545 41.278 40.800 -0.110 0.000 0.933 93 D HN 0.739 nan 8.370 nan 0.000 0.520 94 G N -0.941 107.851 108.800 -0.013 0.000 2.451 94 G HA2 0.492 4.562 3.960 0.184 0.000 0.292 94 G HA3 0.492 4.562 3.960 0.184 0.000 0.292 94 G C -1.164 173.852 174.900 0.193 0.000 1.427 94 G CA -0.266 44.913 45.100 0.131 0.000 0.792 94 G HN 0.171 nan 8.290 nan 0.000 0.498 95 G N -1.661 107.324 108.800 0.310 0.000 2.690 95 G HA2 0.966 5.036 3.960 0.184 0.000 0.291 95 G HA3 0.966 5.036 3.960 0.184 0.000 0.291 95 G C -1.084 173.926 174.900 0.183 0.000 1.403 95 G CA 0.294 45.521 45.100 0.212 0.000 0.864 95 G HN 1.879 nan 8.290 nan 0.000 0.480 96 A N -0.293 122.595 122.820 0.114 0.000 2.455 96 A HA 0.758 5.188 4.320 0.184 0.000 0.300 96 A C -1.272 176.327 177.584 0.026 0.000 1.040 96 A CA -0.533 51.525 52.037 0.036 0.000 0.697 96 A CB 1.981 21.017 19.000 0.060 0.000 1.265 96 A HN 1.399 nan 8.150 nan 0.000 0.407 97 V N 3.615 123.523 119.914 -0.010 0.000 2.444 97 V HA 0.379 4.609 4.120 0.184 0.000 0.294 97 V C -0.536 175.544 176.094 -0.024 0.000 1.022 97 V CA -0.539 61.750 62.300 -0.018 0.000 0.850 97 V CB 1.515 33.310 31.823 -0.047 0.000 0.992 97 V HN 0.713 nan 8.190 nan 0.000 0.426 98 I N 4.277 124.845 120.570 -0.003 0.000 2.281 98 I HA 0.546 4.826 4.170 0.184 0.000 0.293 98 I C 0.318 176.433 176.117 -0.004 0.000 1.085 98 I CA 0.637 61.940 61.300 0.005 0.000 1.257 98 I CB 0.418 38.428 38.000 0.017 0.000 1.430 98 I HN 0.814 nan 8.210 nan 0.000 0.489 99 T N 3.763 118.306 114.554 -0.019 0.000 2.827 99 T HA 0.638 5.098 4.350 0.184 0.000 0.328 99 T C -0.555 174.121 174.700 -0.040 0.000 1.598 99 T CA -0.079 62.010 62.100 -0.019 0.000 1.043 99 T CB 1.614 70.461 68.868 -0.034 0.000 1.447 99 T HN 0.523 nan 8.240 nan 0.000 0.491 100 A N 2.060 124.859 122.820 -0.035 0.000 2.609 100 A HA 0.695 5.126 4.320 0.184 0.000 0.286 100 A C 1.281 178.765 177.584 -0.166 0.000 1.138 100 A CA 1.098 53.086 52.037 -0.082 0.000 0.960 100 A CB -0.694 18.291 19.000 -0.025 0.000 1.208 100 A HN 1.883 nan 8.150 nan 0.000 0.541 101 S N 0.570 116.209 115.700 -0.101 0.000 4.158 101 S HA -0.388 4.192 4.470 0.184 0.000 0.539 101 S C 1.402 175.930 174.600 -0.120 0.000 1.860 101 S CA 2.481 60.641 58.200 -0.066 0.000 4.243 101 S CB -1.474 61.744 63.200 0.030 0.000 0.295 101 S HN 1.404 nan 8.310 nan 0.000 0.455 102 H N 1.802 120.772 119.070 -0.167 0.000 2.652 102 H HA 0.494 5.161 4.556 0.185 0.000 0.274 102 H C 0.478 175.639 175.328 -0.279 0.000 1.021 102 H CA 0.218 56.130 56.048 -0.226 0.000 1.187 102 H CB -0.970 28.700 29.762 -0.154 0.000 1.505 102 H HN 0.477 nan 8.280 nan 0.000 0.530 103 N N 2.657 120.923 118.700 -0.724 0.000 2.399 103 N HA 0.142 4.992 4.740 0.184 0.000 0.250 103 N C -2.520 172.799 175.510 -0.318 0.000 1.272 103 N CA -1.032 51.668 53.050 -0.584 0.000 0.928 103 N CB 0.316 38.387 38.487 -0.694 0.000 1.158 103 N HN 0.123 nan 8.380 nan 0.000 0.463 104 P HA -0.001 nan 4.420 nan 0.000 0.270 104 P C -1.816 175.599 177.300 0.191 0.000 1.227 104 P CA -0.697 62.436 63.100 0.053 0.000 0.788 104 P CB 0.146 31.946 31.700 0.166 0.000 0.926 105 P HA -0.233 nan 4.420 nan 0.000 0.217 105 P C 1.221 178.572 177.300 0.085 0.000 1.148 105 P CA 1.549 64.805 63.100 0.260 0.000 0.834 105 P CB -0.375 31.421 31.700 0.160 0.000 0.783 106 E N -1.135 119.084 120.200 0.032 0.000 2.418 106 E HA -0.153 4.307 4.350 0.184 0.000 0.197 106 E C 0.037 176.509 176.600 -0.213 0.000 1.026 106 E CA 0.565 56.891 56.400 -0.124 0.000 0.862 106 E CB -0.704 28.875 29.700 -0.202 0.000 0.799 106 E HN 0.293 nan 8.360 nan 0.000 0.518 107 Y N 0.960 121.228 120.300 -0.054 0.000 2.335 107 Y HA 0.426 5.087 4.550 0.186 0.000 0.323 107 Y C 0.644 176.503 175.900 -0.068 0.000 1.224 107 Y CA -0.246 57.806 58.100 -0.079 0.000 1.241 107 Y CB 1.092 39.487 38.460 -0.109 0.000 1.235 107 Y HN -0.053 nan 8.280 nan 0.000 0.492 108 N N -0.945 117.794 118.700 0.064 0.000 3.106 108 N HA 0.732 5.582 4.740 0.184 0.000 0.253 108 N C -1.222 174.285 175.510 -0.005 0.000 1.506 108 N CA -0.531 52.532 53.050 0.022 0.000 0.876 108 N CB 2.162 40.646 38.487 -0.006 0.000 1.452 108 N HN 0.818 nan 8.380 nan 0.000 0.542 109 G N -0.026 108.770 108.800 -0.008 0.000 2.489 109 G HA2 0.524 4.594 3.960 0.184 0.000 0.305 109 G HA3 0.524 4.594 3.960 0.184 0.000 0.305 109 G C -2.028 172.887 174.900 0.025 0.000 1.311 109 G CA -0.560 44.537 45.100 -0.006 0.000 0.813 109 G HN 0.447 nan 8.290 nan 0.000 0.480 110 I N 0.097 120.704 120.570 0.061 0.000 2.619 110 I HA 0.432 4.712 4.170 0.184 0.000 0.292 110 I C -0.765 175.371 176.117 0.031 0.000 1.100 110 I CA -0.762 60.576 61.300 0.063 0.000 1.043 110 I CB 2.687 40.772 38.000 0.141 0.000 1.239 110 I HN 0.219 nan 8.210 nan 0.000 0.420 111 K N 6.429 126.783 120.400 -0.077 0.000 2.376 111 K HA 0.674 5.104 4.320 0.184 0.000 0.257 111 K C -1.259 175.270 176.600 -0.119 0.000 0.939 111 K CA -0.622 55.564 56.287 -0.167 0.000 0.809 111 K CB 2.463 34.698 32.500 -0.442 0.000 1.121 111 K HN 0.424 nan 8.250 nan 0.000 0.425 112 L N 4.338 125.454 121.223 -0.179 0.000 2.334 112 L HA 0.574 5.024 4.340 0.184 0.000 0.275 112 L C -0.476 176.313 176.870 -0.136 0.000 1.036 112 L CA -1.041 53.583 54.840 -0.360 0.000 0.807 112 L CB 0.835 42.404 42.059 -0.815 0.000 1.231 112 L HN 0.387 nan 8.230 nan 0.000 0.438 113 L N 1.172 122.356 121.223 -0.064 0.000 2.370 113 L HA 0.497 4.948 4.340 0.184 0.000 0.266 113 L C -0.090 176.844 176.870 0.108 0.000 1.002 113 L CA -1.001 53.871 54.840 0.054 0.000 0.818 113 L CB 2.046 44.161 42.059 0.092 0.000 1.325 113 L HN 0.503 nan 8.230 nan 0.000 0.418 114 E N 1.554 121.771 120.200 0.030 0.000 2.391 114 E HA 0.116 4.576 4.350 0.184 0.000 0.255 114 E C -1.733 174.876 176.600 0.015 0.000 1.187 114 E CA -1.568 54.841 56.400 0.015 0.000 0.941 114 E CB 0.591 30.239 29.700 -0.086 0.000 1.010 114 E HN 0.326 nan 8.360 nan 0.000 0.458 115 P HA -0.146 nan 4.420 nan 0.000 0.218 115 P C 0.640 177.915 177.300 -0.041 0.000 1.148 115 P CA 1.357 64.449 63.100 -0.013 0.000 0.822 115 P CB 0.117 31.805 31.700 -0.020 0.000 0.784 116 N N -1.479 117.171 118.700 -0.082 0.000 2.383 116 N HA 0.091 4.941 4.740 0.184 0.000 0.192 116 N C 1.233 176.687 175.510 -0.094 0.000 1.141 116 N CA 0.706 53.694 53.050 -0.104 0.000 0.851 116 N CB -0.829 37.563 38.487 -0.158 0.000 0.976 116 N HN 0.199 nan 8.380 nan 0.000 0.465 117 G N 0.036 108.802 108.800 -0.057 0.000 2.234 117 G HA2 -0.297 3.773 3.960 0.184 0.000 0.235 117 G HA3 -0.297 3.773 3.960 0.184 0.000 0.235 117 G C 0.186 175.074 174.900 -0.020 0.000 0.997 117 G CA 0.316 45.406 45.100 -0.017 0.000 0.623 117 G HN 0.606 nan 8.290 nan 0.000 0.514 118 M N 0.990 120.530 119.600 -0.099 0.000 2.228 118 M HA 0.639 5.229 4.480 0.184 0.000 0.326 118 M C 0.994 177.207 176.300 -0.145 0.000 1.122 118 M CA 0.037 55.254 55.300 -0.138 0.000 1.161 118 M CB 0.452 32.913 32.600 -0.230 0.000 1.437 118 M HN 0.661 nan 8.290 nan 0.000 0.465 119 G N 1.953 110.570 108.800 -0.305 0.000 2.368 119 G HA2 0.202 4.272 3.960 0.184 0.000 0.233 119 G HA3 0.202 4.272 3.960 0.184 0.000 0.233 119 G C -0.420 174.348 174.900 -0.220 0.000 1.267 119 G CA -0.613 44.247 45.100 -0.399 0.000 0.873 119 G HN 0.782 nan 8.290 nan 0.000 0.539 120 L N 1.406 122.554 121.223 -0.125 0.000 2.525 120 L HA 0.123 4.573 4.340 0.184 0.000 0.278 120 L C 1.100 177.886 176.870 -0.139 0.000 1.218 120 L CA 0.371 55.132 54.840 -0.131 0.000 0.878 120 L CB 0.231 42.163 42.059 -0.211 0.000 1.127 120 L HN 0.525 nan 8.230 nan 0.000 0.492 121 K N 4.418 124.763 120.400 -0.093 0.000 2.382 121 K HA 0.026 4.457 4.320 0.184 0.000 0.275 121 K C 0.970 177.531 176.600 -0.065 0.000 1.009 121 K CA -0.550 55.695 56.287 -0.070 0.000 0.970 121 K CB 0.574 33.056 32.500 -0.030 0.000 0.934 121 K HN 0.464 nan 8.250 nan 0.000 0.479 122 K N 2.741 123.109 120.400 -0.052 0.000 2.074 122 K HA -0.205 4.225 4.320 0.184 0.000 0.209 122 K C 1.556 178.150 176.600 -0.010 0.000 1.048 122 K CA 1.832 58.099 56.287 -0.033 0.000 0.926 122 K CB -0.099 32.392 32.500 -0.015 0.000 0.713 122 K HN 0.547 nan 8.250 nan 0.000 0.444 123 E N 0.333 120.532 120.200 -0.001 0.000 2.110 123 E HA -0.107 4.353 4.350 0.184 0.000 0.193 123 E C 2.080 178.694 176.600 0.022 0.000 0.988 123 E CA 1.073 57.482 56.400 0.015 0.000 0.804 123 E CB -0.176 29.534 29.700 0.016 0.000 0.745 123 E HN 0.280 nan 8.360 nan 0.000 0.458 124 R N 0.472 120.979 120.500 0.012 0.000 2.093 124 R HA -0.022 4.428 4.340 0.184 0.000 0.224 124 R C 2.319 178.628 176.300 0.014 0.000 1.101 124 R CA 1.133 57.250 56.100 0.029 0.000 0.979 124 R CB -0.156 30.167 30.300 0.038 0.000 0.877 124 R HN 0.250 nan 8.270 nan 0.000 0.441 125 E N 1.146 121.315 120.200 -0.052 0.000 2.153 125 E HA -0.183 4.278 4.350 0.184 0.000 0.194 125 E C 1.837 178.456 176.600 0.032 0.000 0.988 125 E CA 1.079 57.402 56.400 -0.129 0.000 0.811 125 E CB 0.023 29.578 29.700 -0.241 0.000 0.746 125 E HN 0.358 nan 8.360 nan 0.000 0.466 126 A N 0.994 123.851 122.820 0.062 0.000 1.933 126 A HA -0.141 4.289 4.320 0.184 0.000 0.218 126 A C 2.115 179.777 177.584 0.130 0.000 1.175 126 A CA 1.203 53.306 52.037 0.111 0.000 0.628 126 A CB -0.492 18.556 19.000 0.081 0.000 0.814 126 A HN 0.329 nan 8.150 nan 0.000 0.444 127 I N -0.491 120.143 120.570 0.106 0.000 2.252 127 I HA -0.183 4.098 4.170 0.184 0.000 0.245 127 I C 2.308 178.517 176.117 0.154 0.000 1.102 127 I CA 0.934 62.304 61.300 0.116 0.000 1.385 127 I CB -0.441 37.616 38.000 0.095 0.000 1.064 127 I HN 0.131 nan 8.210 nan 0.000 0.414 128 V N 1.018 121.030 119.914 0.163 0.000 2.287 128 V HA -0.297 3.933 4.120 0.184 0.000 0.248 128 V C 2.412 178.654 176.094 0.246 0.000 1.053 128 V CA 1.977 64.407 62.300 0.217 0.000 1.027 128 V CB -0.720 31.213 31.823 0.182 0.000 0.646 128 V HN 0.447 nan 8.190 nan 0.000 0.447 129 E N -0.288 120.064 120.200 0.253 0.000 2.058 129 E HA -0.292 4.168 4.350 0.184 0.000 0.194 129 E C 2.295 179.037 176.600 0.238 0.000 0.997 129 E CA 1.531 58.038 56.400 0.179 0.000 0.801 129 E CB -0.154 29.719 29.700 0.287 0.000 0.746 129 E HN 0.711 nan 8.360 nan 0.000 0.450 130 E N 0.847 121.203 120.200 0.260 0.000 2.058 130 E HA -0.201 4.259 4.350 0.184 0.000 0.194 130 E C 2.191 178.903 176.600 0.187 0.000 0.997 130 E CA 0.850 57.401 56.400 0.251 0.000 0.801 130 E CB -0.001 29.800 29.700 0.168 0.000 0.746 130 E HN 0.195 nan 8.360 nan 0.000 0.450 131 L N 0.029 121.347 121.223 0.159 0.000 2.093 131 L HA -0.131 4.319 4.340 0.184 0.000 0.208 131 L C 2.480 179.398 176.870 0.079 0.000 1.085 131 L CA 0.870 55.773 54.840 0.105 0.000 0.755 131 L CB -0.518 41.658 42.059 0.195 0.000 0.904 131 L HN 0.219 nan 8.230 nan 0.000 0.435 132 F N 0.600 120.544 119.950 -0.009 0.000 2.095 132 F HA -0.259 4.380 4.527 0.185 0.000 0.298 132 F C 2.154 177.792 175.800 -0.270 0.000 1.104 132 F CA 1.568 59.489 58.000 -0.131 0.000 1.232 132 F CB -0.246 38.513 39.000 -0.402 0.000 0.987 132 F HN -0.133 nan 8.300 nan 0.000 0.475 133 F N 0.964 121.065 119.950 0.251 0.000 2.163 133 F HA -0.053 4.583 4.527 0.183 0.000 0.297 133 F C 2.287 178.044 175.800 -0.071 0.000 1.094 133 F CA 1.450 59.512 58.000 0.103 0.000 1.290 133 F CB -0.968 38.122 39.000 0.149 0.000 1.017 133 F HN -0.120 nan 8.300 nan 0.000 0.483 134 K N 0.093 120.533 120.400 0.066 0.000 2.365 134 K HA -0.078 4.352 4.320 0.184 0.000 0.199 134 K C 0.091 176.525 176.600 -0.278 0.000 1.045 134 K CA 0.792 57.038 56.287 -0.068 0.000 0.962 134 K CB -0.226 32.241 32.500 -0.054 0.000 0.759 134 K HN 0.254 nan 8.250 nan 0.000 0.469 135 E N 1.542 121.429 120.200 -0.521 0.000 2.389 135 E HA -0.192 4.268 4.350 0.184 0.000 0.243 135 E C -0.720 175.165 176.600 -1.193 0.000 1.154 135 E CA 0.393 56.099 56.400 -1.156 0.000 0.723 135 E CB -1.237 28.097 29.700 -0.609 0.000 1.261 135 E HN 0.256 nan 8.360 nan 0.000 0.390 136 D N 0.548 120.437 120.400 -0.852 0.000 2.494 136 D HA 0.226 4.976 4.640 0.184 0.000 0.217 136 D C -0.975 175.150 176.300 -0.291 0.000 1.153 136 D CA -0.142 53.605 54.000 -0.422 0.000 0.954 136 D CB -0.067 40.625 40.800 -0.181 0.000 1.034 136 D HN -0.025 nan 8.370 nan 0.000 0.518 137 F N 0.953 120.889 119.950 -0.022 0.000 2.480 137 F HA 0.328 4.965 4.527 0.183 0.000 0.329 137 F C 0.558 176.343 175.800 -0.024 0.000 1.091 137 F CA -1.406 56.581 58.000 -0.023 0.000 0.972 137 F CB 1.224 40.203 39.000 -0.035 0.000 1.150 137 F HN 0.013 nan 8.300 nan 0.000 0.467 138 D N 2.866 123.372 120.400 0.176 0.000 2.522 138 D HA 0.165 4.915 4.640 0.184 0.000 0.218 138 D C 0.270 176.596 176.300 0.043 0.000 1.149 138 D CA -0.221 53.823 54.000 0.073 0.000 0.981 138 D CB 0.181 41.002 40.800 0.035 0.000 1.041 138 D HN 0.352 nan 8.370 nan 0.000 0.518 139 R N 0.809 121.340 120.500 0.051 0.000 2.570 139 R HA 0.348 4.798 4.340 0.184 0.000 0.277 139 R C 0.517 176.799 176.300 -0.030 0.000 1.039 139 R CA -0.197 55.911 56.100 0.014 0.000 1.065 139 R CB 0.656 30.975 30.300 0.032 0.000 0.964 139 R HN 0.260 nan 8.270 nan 0.000 0.428 140 A N 3.366 126.151 122.820 -0.059 0.000 2.386 140 A HA 0.157 4.587 4.320 0.184 0.000 0.248 140 A C -0.065 177.434 177.584 -0.142 0.000 1.082 140 A CA -0.312 51.657 52.037 -0.114 0.000 0.789 140 A CB 0.363 19.288 19.000 -0.125 0.000 1.025 140 A HN 0.619 nan 8.150 nan 0.000 0.490 141 K N 1.293 121.527 120.400 -0.276 0.000 2.219 141 K HA 0.085 4.515 4.320 0.184 0.000 0.258 141 K C 1.386 177.760 176.600 -0.377 0.000 1.008 141 K CA 0.238 56.303 56.287 -0.369 0.000 0.928 141 K CB 0.423 32.471 32.500 -0.754 0.000 0.983 141 K HN 0.885 nan 8.250 nan 0.000 0.484 142 W N 2.553 123.719 121.300 -0.224 0.000 2.321 142 W HA -0.304 4.466 4.660 0.184 0.000 0.306 142 W C 1.166 177.646 176.519 -0.065 0.000 1.217 142 W CA 1.286 58.574 57.345 -0.096 0.000 1.257 142 W CB -0.951 28.513 29.460 0.007 0.000 1.145 142 W HN 0.753 nan 8.180 nan 0.000 0.509 143 Y N 0.518 120.223 120.300 -0.992 0.000 2.529 143 Y HA 0.290 4.951 4.550 0.184 0.000 0.290 143 Y C 1.483 177.135 175.900 -0.413 0.000 1.177 143 Y CA 0.620 58.177 58.100 -0.904 0.000 1.305 143 Y CB -0.887 36.727 38.460 -1.410 0.000 1.047 143 Y HN -0.116 nan 8.280 nan 0.000 0.522 144 E N 0.839 120.745 120.200 -0.490 0.000 2.583 144 E HA 0.245 4.705 4.350 0.184 0.000 0.213 144 E C 0.075 176.574 176.600 -0.168 0.000 0.989 144 E CA -0.176 56.054 56.400 -0.283 0.000 0.991 144 E CB 0.499 29.990 29.700 -0.349 0.000 1.040 144 E HN 0.494 nan 8.360 nan 0.000 0.481 145 I N 1.621 122.116 120.570 -0.125 0.000 2.710 145 I HA -0.032 4.249 4.170 0.184 0.000 0.286 145 I C 1.322 177.407 176.117 -0.052 0.000 1.181 145 I CA 0.205 61.466 61.300 -0.065 0.000 1.430 145 I CB 0.595 38.589 38.000 -0.010 0.000 1.367 145 I HN -0.048 nan 8.210 nan 0.000 0.577 146 G N 5.217 113.984 108.800 -0.054 0.000 2.684 146 G HA2 0.242 4.313 3.960 0.184 0.000 0.255 146 G HA3 0.242 4.313 3.960 0.184 0.000 0.255 146 G C -0.509 174.370 174.900 -0.035 0.000 1.219 146 G CA -0.399 44.671 45.100 -0.050 0.000 0.901 146 G HN 0.704 nan 8.290 nan 0.000 0.548 147 E N -1.837 118.341 120.200 -0.038 0.000 2.277 147 E HA 0.504 4.964 4.350 0.184 0.000 0.266 147 E C -1.097 175.479 176.600 -0.041 0.000 0.901 147 E CA -0.791 55.590 56.400 -0.031 0.000 0.782 147 E CB 2.869 32.553 29.700 -0.027 0.000 1.228 147 E HN 0.293 nan 8.360 nan 0.000 0.424 148 V N 2.001 121.894 119.914 -0.037 0.000 2.769 148 V HA 0.698 4.928 4.120 0.184 0.000 0.312 148 V C -1.213 174.852 176.094 -0.048 0.000 1.061 148 V CA -0.441 61.831 62.300 -0.046 0.000 0.931 148 V CB 1.621 33.422 31.823 -0.036 0.000 1.010 148 V HN 0.779 nan 8.190 nan 0.000 0.433 149 R N 4.789 125.248 120.500 -0.068 0.000 2.774 149 R HA 0.700 5.150 4.340 0.184 0.000 0.272 149 R C -1.321 174.931 176.300 -0.080 0.000 1.000 149 R CA -1.048 55.011 56.100 -0.068 0.000 0.906 149 R CB 1.959 32.212 30.300 -0.079 0.000 1.227 149 R HN 0.673 nan 8.270 nan 0.000 0.468 150 R N 1.050 121.515 120.500 -0.057 0.000 2.474 150 R HA 0.369 4.819 4.340 0.184 0.000 0.295 150 R C -0.767 175.507 176.300 -0.044 0.000 0.980 150 R CA -0.862 55.210 56.100 -0.046 0.000 0.934 150 R CB 1.562 31.851 30.300 -0.018 0.000 1.101 150 R HN 0.549 nan 8.270 nan 0.000 0.469 151 E N 1.499 121.680 120.200 -0.031 0.000 2.292 151 E HA 0.101 4.561 4.350 0.184 0.000 0.272 151 E C -1.473 175.192 176.600 0.109 0.000 0.881 151 E CA -0.656 55.768 56.400 0.040 0.000 0.754 151 E CB 2.546 32.232 29.700 -0.023 0.000 1.201 151 E HN 0.439 nan 8.360 nan 0.000 0.425 152 D N 3.186 123.665 120.400 0.131 0.000 2.317 152 D HA 0.209 4.959 4.640 0.184 0.000 0.234 152 D C 0.800 177.203 176.300 0.171 0.000 1.112 152 D CA -0.392 53.675 54.000 0.113 0.000 0.840 152 D CB 0.674 41.516 40.800 0.069 0.000 1.078 152 D HN 0.530 nan 8.370 nan 0.000 0.486 153 I N 1.189 121.863 120.570 0.175 0.000 4.018 153 I HA 0.079 4.359 4.170 0.184 0.000 0.337 153 I C 1.158 177.337 176.117 0.105 0.000 1.327 153 I CA -0.422 61.005 61.300 0.213 0.000 1.100 153 I CB 0.252 38.448 38.000 0.326 0.000 1.025 153 I HN 0.149 nan 8.210 nan 0.000 0.396 154 I N 2.388 122.994 120.570 0.061 0.000 2.099 154 I HA -0.266 4.014 4.170 0.184 0.000 0.239 154 I C 2.562 178.691 176.117 0.020 0.000 1.066 154 I CA 1.793 63.116 61.300 0.039 0.000 1.324 154 I CB -1.257 36.738 38.000 -0.007 0.000 1.037 154 I HN 0.430 nan 8.210 nan 0.000 0.401 155 K N 0.956 121.352 120.400 -0.007 0.000 2.026 155 K HA -0.136 4.294 4.320 0.184 0.000 0.208 155 K C -0.453 176.109 176.600 -0.063 0.000 1.048 155 K CA 1.443 57.711 56.287 -0.032 0.000 0.929 155 K CB -0.854 31.634 32.500 -0.020 0.000 0.713 155 K HN 0.155 nan 8.250 nan 0.000 0.439 156 P HA -0.170 nan 4.420 nan 0.000 0.216 156 P C 0.859 177.890 177.300 -0.450 0.000 1.150 156 P CA 1.044 64.082 63.100 -0.103 0.000 0.837 156 P CB -0.113 31.613 31.700 0.043 0.000 0.786 157 Y N 0.229 120.102 120.300 -0.711 0.000 2.163 157 Y HA -0.152 4.508 4.550 0.183 0.000 0.288 157 Y C 2.076 177.624 175.900 -0.586 0.000 1.136 157 Y CA 1.347 58.820 58.100 -1.046 0.000 1.147 157 Y CB -1.047 37.041 38.460 -0.621 0.000 0.987 157 Y HN -0.196 nan 8.280 nan 0.000 0.509 158 I N 0.249 120.603 120.570 -0.359 0.000 2.163 158 I HA -0.298 3.982 4.170 0.184 0.000 0.243 158 I C 2.320 178.245 176.117 -0.320 0.000 1.085 158 I CA 1.597 62.689 61.300 -0.347 0.000 1.347 158 I CB -0.419 37.503 38.000 -0.130 0.000 1.044 158 I HN 0.248 nan 8.210 nan 0.000 0.408 159 E N 0.879 120.937 120.200 -0.236 0.000 2.110 159 E HA -0.213 4.247 4.350 0.184 0.000 0.193 159 E C 2.312 178.800 176.600 -0.187 0.000 0.988 159 E CA 1.445 57.746 56.400 -0.163 0.000 0.804 159 E CB -0.301 29.345 29.700 -0.091 0.000 0.745 159 E HN 0.529 nan 8.360 nan 0.000 0.458 160 A N 1.094 123.741 122.820 -0.289 0.000 1.933 160 A HA -0.139 4.292 4.320 0.184 0.000 0.218 160 A C 2.312 179.755 177.584 -0.235 0.000 1.175 160 A CA 1.026 52.945 52.037 -0.197 0.000 0.628 160 A CB -0.537 18.285 19.000 -0.297 0.000 0.814 160 A HN 0.164 nan 8.150 nan 0.000 0.444 161 I N -0.778 119.534 120.570 -0.430 0.000 2.233 161 I HA -0.238 4.042 4.170 0.184 0.000 0.243 161 I C 2.417 178.355 176.117 -0.299 0.000 1.093 161 I CA 1.497 62.510 61.300 -0.478 0.000 1.380 161 I CB -0.319 37.308 38.000 -0.622 0.000 1.067 161 I HN 0.267 nan 8.210 nan 0.000 0.413 162 K N 0.886 121.147 120.400 -0.231 0.000 2.103 162 K HA -0.178 4.252 4.320 0.184 0.000 0.207 162 K C 2.126 178.665 176.600 -0.101 0.000 1.048 162 K CA 1.862 58.064 56.287 -0.142 0.000 0.930 162 K CB -0.285 32.151 32.500 -0.106 0.000 0.716 162 K HN 0.377 nan 8.250 nan 0.000 0.444 163 S N 0.642 116.288 115.700 -0.090 0.000 2.500 163 S HA -0.090 4.490 4.470 0.184 0.000 0.239 163 S C 1.654 176.229 174.600 -0.042 0.000 0.989 163 S CA 1.078 59.251 58.200 -0.044 0.000 0.951 163 S CB 0.003 63.194 63.200 -0.015 0.000 0.759 163 S HN 0.077 nan 8.310 nan 0.000 0.523 164 K N 0.908 121.259 120.400 -0.083 0.000 2.379 164 K HA 0.293 4.723 4.320 0.184 0.000 0.194 164 K C 0.507 177.068 176.600 -0.065 0.000 1.031 164 K CA 0.351 56.592 56.287 -0.077 0.000 1.037 164 K CB 0.728 33.136 32.500 -0.153 0.000 0.824 164 K HN 0.571 nan 8.250 nan 0.000 0.516 165 V N -2.539 117.335 119.914 -0.067 0.000 3.113 165 V HA 0.456 4.687 4.120 0.184 0.000 0.316 165 V C -0.498 175.588 176.094 -0.015 0.000 1.125 165 V CA -1.247 61.031 62.300 -0.037 0.000 1.026 165 V CB 1.833 33.630 31.823 -0.043 0.000 1.080 165 V HN -0.167 nan 8.190 nan 0.000 0.444 166 D N 0.954 121.356 120.400 0.003 0.000 2.508 166 D HA 0.233 4.983 4.640 0.184 0.000 0.224 166 D C 1.102 177.412 176.300 0.016 0.000 1.171 166 D CA 0.210 54.217 54.000 0.011 0.000 1.006 166 D CB 0.658 41.469 40.800 0.018 0.000 1.073 166 D HN 0.433 nan 8.370 nan 0.000 0.513 167 V N 3.261 123.180 119.914 0.008 0.000 2.407 167 V HA -0.201 4.029 4.120 0.184 0.000 0.248 167 V C 2.274 178.379 176.094 0.019 0.000 1.055 167 V CA 1.322 63.629 62.300 0.012 0.000 1.049 167 V CB -0.211 31.612 31.823 0.000 0.000 0.662 167 V HN 0.434 nan 8.190 nan 0.000 0.455 168 E N 0.478 120.687 120.200 0.016 0.000 2.110 168 E HA -0.160 4.300 4.350 0.184 0.000 0.193 168 E C 2.379 178.993 176.600 0.023 0.000 0.988 168 E CA 1.511 57.921 56.400 0.017 0.000 0.804 168 E CB -0.587 29.121 29.700 0.012 0.000 0.745 168 E HN 0.583 nan 8.360 nan 0.000 0.458 169 A N 1.068 123.903 122.820 0.025 0.000 1.902 169 A HA -0.135 4.295 4.320 0.184 0.000 0.217 169 A C 2.343 179.956 177.584 0.049 0.000 1.181 169 A CA 1.121 53.175 52.037 0.030 0.000 0.623 169 A CB -0.606 18.411 19.000 0.028 0.000 0.818 169 A HN 0.184 nan 8.150 nan 0.000 0.443 170 I N -0.630 119.977 120.570 0.062 0.000 2.202 170 I HA -0.250 4.030 4.170 0.184 0.000 0.242 170 I C 2.422 178.586 176.117 0.079 0.000 1.091 170 I CA 1.508 62.863 61.300 0.092 0.000 1.368 170 I CB -0.305 37.750 38.000 0.092 0.000 1.058 170 I HN 0.257 nan 8.210 nan 0.000 0.410 171 K N 0.850 121.281 120.400 0.052 0.000 2.097 171 K HA -0.229 4.201 4.320 0.184 0.000 0.206 171 K C 2.175 178.799 176.600 0.040 0.000 1.049 171 K CA 1.299 57.610 56.287 0.040 0.000 0.933 171 K CB -0.148 32.367 32.500 0.026 0.000 0.717 171 K HN 0.205 nan 8.250 nan 0.000 0.442 172 K N 0.740 121.162 120.400 0.037 0.000 2.057 172 K HA -0.150 4.281 4.320 0.184 0.000 0.207 172 K C 2.311 178.934 176.600 0.039 0.000 1.049 172 K CA 1.055 57.360 56.287 0.030 0.000 0.931 172 K CB 0.124 32.637 32.500 0.022 0.000 0.714 172 K HN -0.107 nan 8.250 nan 0.000 0.440 173 R N 1.477 122.011 120.500 0.057 0.000 2.093 173 R HA -0.039 4.412 4.340 0.184 0.000 0.224 173 R C 0.092 176.458 176.300 0.110 0.000 1.101 173 R CA 1.008 57.153 56.100 0.075 0.000 0.979 173 R CB -0.281 30.073 30.300 0.090 0.000 0.877 173 R HN 0.250 nan 8.270 nan 0.000 0.441 174 K N 0.850 121.316 120.400 0.110 0.000 3.619 174 K HA -0.098 4.333 4.320 0.184 0.000 0.275 174 K C -2.465 174.229 176.600 0.157 0.000 0.993 174 K CA 0.287 56.634 56.287 0.101 0.000 0.787 174 K CB -0.544 31.989 32.500 0.056 0.000 1.431 174 K HN 0.160 nan 8.250 nan 0.000 0.451 175 P HA -0.024 nan 4.420 nan 0.000 0.269 175 P C -0.517 176.866 177.300 0.138 0.000 1.209 175 P CA -0.127 63.135 63.100 0.269 0.000 0.776 175 P CB 0.361 32.266 31.700 0.342 0.000 0.876 176 F N 4.118 124.001 119.950 -0.111 0.000 2.334 176 F HA 0.350 4.988 4.527 0.185 0.000 0.367 176 F C -1.150 174.417 175.800 -0.389 0.000 1.115 176 F CA -1.645 56.246 58.000 -0.181 0.000 1.116 176 F CB 0.139 39.078 39.000 -0.103 0.000 1.230 176 F HN -0.054 nan 8.300 nan 0.000 0.484 177 V N 6.635 126.433 119.914 -0.192 0.000 2.555 177 V HA 0.511 4.741 4.120 0.184 0.000 0.302 177 V C -0.447 175.448 176.094 -0.331 0.000 1.038 177 V CA -0.934 61.007 62.300 -0.599 0.000 0.887 177 V CB 1.752 33.178 31.823 -0.662 0.000 0.991 177 V HN 0.464 nan 8.190 nan 0.000 0.434 178 V N 4.927 124.601 119.914 -0.400 0.000 2.483 178 V HA 0.624 4.854 4.120 0.184 0.000 0.295 178 V C -0.298 175.816 176.094 0.034 0.000 1.035 178 V CA -0.474 61.731 62.300 -0.157 0.000 0.896 178 V CB 1.863 33.539 31.823 -0.245 0.000 0.986 178 V HN 0.625 nan 8.190 nan 0.000 0.447 179 V N 3.173 123.140 119.914 0.088 0.000 2.709 179 V HA 0.497 4.727 4.120 0.184 0.000 0.308 179 V C -0.936 175.117 176.094 -0.070 0.000 1.062 179 V CA -0.591 61.729 62.300 0.033 0.000 0.901 179 V CB 2.182 33.965 31.823 -0.066 0.000 1.003 179 V HN 0.902 nan 8.190 nan 0.000 0.425 180 D N 2.698 122.883 120.400 -0.357 0.000 2.440 180 D HA 0.298 5.049 4.640 0.184 0.000 0.239 180 D C 0.773 176.888 176.300 -0.309 0.000 1.084 180 D CA -0.146 53.571 54.000 -0.472 0.000 0.843 180 D CB 2.196 42.353 40.800 -1.071 0.000 1.097 180 D HN 0.703 nan 8.370 nan 0.000 0.531 181 T N -0.315 114.142 114.554 -0.161 0.000 3.163 181 T HA 0.064 4.525 4.350 0.184 0.000 0.252 181 T C 0.875 175.557 174.700 -0.030 0.000 1.056 181 T CA -0.008 62.041 62.100 -0.085 0.000 0.947 181 T CB -0.134 68.712 68.868 -0.036 0.000 1.016 181 T HN 0.305 nan 8.240 nan 0.000 0.554 182 S N 2.210 117.880 115.700 -0.050 0.000 3.549 182 S HA -0.297 4.283 4.470 0.184 0.000 0.366 182 S C 0.606 175.311 174.600 0.176 0.000 1.012 182 S CA 0.994 59.210 58.200 0.027 0.000 1.141 182 S CB -2.468 60.723 63.200 -0.014 0.000 0.910 182 S HN 0.964 nan 8.310 nan 0.000 0.471 183 N N -1.865 116.908 118.700 0.121 0.000 2.713 183 N HA -0.198 4.653 4.740 0.184 0.000 0.251 183 N C 0.461 176.061 175.510 0.151 0.000 1.117 183 N CA 0.943 54.064 53.050 0.118 0.000 0.770 183 N CB -1.419 37.141 38.487 0.122 0.000 1.137 183 N HN 0.784 nan 8.380 nan 0.000 0.566 184 G N -0.820 108.096 108.800 0.194 0.000 2.531 184 G HA2 0.636 4.706 3.960 0.184 0.000 0.281 184 G HA3 0.636 4.706 3.960 0.184 0.000 0.281 184 G C 0.989 175.955 174.900 0.111 0.000 1.382 184 G CA -0.090 45.140 45.100 0.216 0.000 1.045 184 G HN 0.206 nan 8.290 nan 0.000 0.533 185 A N -1.039 121.841 122.820 0.100 0.000 2.070 185 A HA 0.114 4.544 4.320 0.184 0.000 0.220 185 A C 2.405 180.027 177.584 0.063 0.000 1.159 185 A CA 2.077 54.152 52.037 0.064 0.000 0.656 185 A CB -0.770 18.258 19.000 0.046 0.000 0.800 185 A HN 1.024 nan 8.150 nan 0.000 0.453 186 G N -0.968 107.871 108.800 0.065 0.000 2.559 186 G HA2 -0.018 4.052 3.960 0.184 0.000 0.216 186 G HA3 -0.018 4.052 3.960 0.184 0.000 0.216 186 G C 1.534 176.475 174.900 0.068 0.000 1.126 186 G CA 0.986 46.125 45.100 0.065 0.000 0.778 186 G HN 0.476 nan 8.290 nan 0.000 0.543 187 S N 0.393 116.133 115.700 0.067 0.000 2.419 187 S HA 0.006 4.586 4.470 0.184 0.000 0.233 187 S C 2.015 176.707 174.600 0.153 0.000 1.016 187 S CA 0.524 58.765 58.200 0.069 0.000 0.974 187 S CB -0.114 63.122 63.200 0.061 0.000 0.786 187 S HN 0.375 nan 8.310 nan 0.000 0.492 188 L N 1.093 122.414 121.223 0.164 0.000 2.558 188 L HA 0.063 4.514 4.340 0.184 0.000 0.225 188 L C 2.151 179.197 176.870 0.293 0.000 1.128 188 L CA 0.994 55.965 54.840 0.219 0.000 0.868 188 L CB -0.621 41.495 42.059 0.096 0.000 1.006 188 L HN 0.473 nan 8.230 nan 0.000 0.454 189 T N -4.505 110.209 114.554 0.267 0.000 3.280 189 T HA 0.031 4.491 4.350 0.184 0.000 0.256 189 T C 1.521 176.346 174.700 0.209 0.000 0.995 189 T CA -0.186 62.077 62.100 0.271 0.000 1.144 189 T CB -0.331 68.692 68.868 0.258 0.000 1.140 189 T HN -0.031 nan 8.240 nan 0.000 0.423 190 L N 2.991 124.279 121.223 0.109 0.000 2.042 190 L HA 0.143 4.594 4.340 0.184 0.000 0.210 190 L C -0.978 175.866 176.870 -0.043 0.000 1.076 190 L CA 1.984 56.840 54.840 0.026 0.000 0.749 190 L CB -1.207 40.849 42.059 -0.005 0.000 0.893 190 L HN 0.174 nan 8.230 nan 0.000 0.432 191 P HA -0.167 nan 4.420 nan 0.000 0.216 191 P C 0.975 178.078 177.300 -0.328 0.000 1.150 191 P CA 1.581 64.501 63.100 -0.300 0.000 0.837 191 P CB -0.112 31.288 31.700 -0.500 0.000 0.786 192 Y N -1.237 119.058 120.300 -0.008 0.000 2.243 192 Y HA -0.033 4.627 4.550 0.184 0.000 0.293 192 Y C 2.246 178.130 175.900 -0.026 0.000 1.124 192 Y CA 0.436 58.528 58.100 -0.013 0.000 1.159 192 Y CB -1.407 37.049 38.460 -0.007 0.000 1.008 192 Y HN -0.150 nan 8.280 nan 0.000 0.527 193 L N 0.091 121.374 121.223 0.099 0.000 2.012 193 L HA -0.188 4.263 4.340 0.184 0.000 0.210 193 L C 1.946 178.812 176.870 -0.007 0.000 1.073 193 L CA 1.716 56.563 54.840 0.011 0.000 0.748 193 L CB -0.892 41.144 42.059 -0.038 0.000 0.891 193 L HN 0.220 nan 8.230 nan 0.000 0.431 194 L N -0.689 120.524 121.223 -0.018 0.000 2.046 194 L HA -0.207 4.244 4.340 0.184 0.000 0.208 194 L C 2.877 179.739 176.870 -0.013 0.000 1.077 194 L CA 1.579 56.407 54.840 -0.021 0.000 0.747 194 L CB -0.572 41.460 42.059 -0.045 0.000 0.896 194 L HN 0.332 nan 8.230 nan 0.000 0.432 195 R N 0.401 120.889 120.500 -0.020 0.000 2.073 195 R HA -0.184 4.267 4.340 0.184 0.000 0.234 195 R C 2.080 178.387 176.300 0.011 0.000 1.134 195 R CA 1.659 57.755 56.100 -0.008 0.000 0.952 195 R CB -0.094 30.201 30.300 -0.008 0.000 0.850 195 R HN 0.429 nan 8.270 nan 0.000 0.433 196 E N 0.266 120.479 120.200 0.022 0.000 2.204 196 E HA -0.153 4.307 4.350 0.184 0.000 0.194 196 E C 1.928 178.531 176.600 0.006 0.000 0.989 196 E CA 0.788 57.198 56.400 0.017 0.000 0.824 196 E CB 0.017 29.727 29.700 0.016 0.000 0.756 196 E HN 0.378 nan 8.360 nan 0.000 0.477 197 L N -0.719 120.506 121.223 0.004 0.000 2.376 197 L HA 0.007 4.458 4.340 0.184 0.000 0.219 197 L C 1.472 178.357 176.870 0.025 0.000 1.133 197 L CA 0.781 55.627 54.840 0.010 0.000 0.816 197 L CB 0.047 42.115 42.059 0.015 0.000 0.933 197 L HN 0.347 nan 8.230 nan 0.000 0.449 198 G N -1.560 107.253 108.800 0.023 0.000 2.159 198 G HA2 -0.183 3.887 3.960 0.184 0.000 0.170 198 G HA3 -0.183 3.887 3.960 0.184 0.000 0.170 198 G C 0.061 174.981 174.900 0.034 0.000 1.007 198 G CA -0.326 44.790 45.100 0.028 0.000 0.672 198 G HN 0.228 nan 8.290 nan 0.000 0.507 199 C N 0.706 120.023 119.300 0.027 0.000 2.443 199 C HA 0.681 5.251 4.460 0.184 0.000 0.369 199 C C 0.910 175.902 174.990 0.003 0.000 1.241 199 C CA -0.597 58.437 59.018 0.026 0.000 2.413 199 C CB 1.375 29.118 27.740 0.005 0.000 2.451 199 C HN 0.555 nan 8.230 nan 0.000 0.595 200 K N 1.435 121.839 120.400 0.007 0.000 2.258 200 K HA 0.556 4.986 4.320 0.184 0.000 0.284 200 K C -1.320 175.297 176.600 0.029 0.000 1.051 200 K CA -0.130 56.124 56.287 -0.053 0.000 0.923 200 K CB 0.506 32.886 32.500 -0.199 0.000 1.046 200 K HN 0.568 nan 8.250 nan 0.000 0.474 201 V N 6.007 125.918 119.914 -0.005 0.000 2.540 201 V HA 0.450 4.680 4.120 0.184 0.000 0.302 201 V C -0.445 175.671 176.094 0.036 0.000 1.035 201 V CA -0.985 61.328 62.300 0.022 0.000 0.873 201 V CB 1.589 33.383 31.823 -0.049 0.000 0.992 201 V HN 0.694 nan 8.190 nan 0.000 0.428 202 I N 3.839 124.468 120.570 0.100 0.000 2.509 202 I HA 0.619 4.899 4.170 0.184 0.000 0.293 202 I C 0.209 176.350 176.117 0.040 0.000 1.020 202 I CA -0.185 61.168 61.300 0.089 0.000 1.088 202 I CB 2.336 40.449 38.000 0.188 0.000 1.267 202 I HN 0.815 nan 8.210 nan 0.000 0.430 203 T N 2.697 117.260 114.554 0.016 0.000 2.908 203 T HA 0.831 5.292 4.350 0.184 0.000 0.290 203 T C -0.641 174.076 174.700 0.029 0.000 1.034 203 T CA -0.699 61.404 62.100 0.003 0.000 1.010 203 T CB 2.205 71.042 68.868 -0.052 0.000 1.068 203 T HN 0.208 nan 8.240 nan 0.000 0.481 204 V N 2.832 122.763 119.914 0.027 0.000 2.588 204 V HA 0.457 4.687 4.120 0.184 0.000 0.304 204 V C -0.245 175.835 176.094 -0.023 0.000 1.042 204 V CA -1.143 61.175 62.300 0.031 0.000 0.877 204 V CB 1.234 33.117 31.823 0.100 0.000 0.996 204 V HN 1.084 nan 8.190 nan 0.000 0.425 205 N N 2.533 121.231 118.700 -0.004 0.000 2.725 205 N HA -0.208 4.642 4.740 0.184 0.000 0.251 205 N C 0.704 176.210 175.510 -0.006 0.000 1.031 205 N CA 1.004 54.053 53.050 -0.002 0.000 0.720 205 N CB -0.650 37.834 38.487 -0.006 0.000 0.930 205 N HN 1.022 nan 8.380 nan 0.000 0.543 206 A N -0.320 122.495 122.820 -0.009 0.000 2.379 206 A HA -0.000 4.430 4.320 0.184 0.000 0.236 206 A C 1.051 178.642 177.584 0.012 0.000 1.272 206 A CA -0.032 51.999 52.037 -0.011 0.000 0.886 206 A CB 0.293 19.268 19.000 -0.041 0.000 0.962 206 A HN 0.342 nan 8.150 nan 0.000 0.504 207 Q N 1.013 120.822 119.800 0.015 0.000 2.274 207 Q HA 0.355 4.806 4.340 0.184 0.000 0.256 207 Q C -3.064 172.946 176.000 0.015 0.000 0.927 207 Q CA -2.447 53.368 55.803 0.020 0.000 0.939 207 Q CB 0.961 29.706 28.738 0.012 0.000 1.201 207 Q HN 0.077 nan 8.270 nan 0.000 0.426 208 P HA 0.128 nan 4.420 nan 0.000 0.266 208 P C -0.920 176.357 177.300 -0.039 0.000 1.215 208 P CA 0.387 63.486 63.100 -0.002 0.000 0.763 208 P CB 0.476 32.182 31.700 0.011 0.000 0.806 209 D N 2.370 122.706 120.400 -0.106 0.000 2.452 209 D HA 0.179 4.930 4.640 0.184 0.000 0.226 209 D C 1.216 177.280 176.300 -0.393 0.000 1.366 209 D CA -0.502 53.419 54.000 -0.132 0.000 0.986 209 D CB 0.744 41.513 40.800 -0.050 0.000 1.420 209 D HN 0.320 nan 8.370 nan 0.000 0.583 210 G N 1.599 110.157 108.800 -0.403 0.000 2.535 210 G HA2 -0.246 3.825 3.960 0.184 0.000 0.218 210 G HA3 -0.246 3.825 3.960 0.184 0.000 0.218 210 G C 0.911 175.335 174.900 -0.793 0.000 1.122 210 G CA 0.623 45.277 45.100 -0.743 0.000 0.769 210 G HN 0.537 nan 8.290 nan 0.000 0.549 211 Y N -1.016 119.030 120.300 -0.422 0.000 2.561 211 Y HA 0.230 4.890 4.550 0.184 0.000 0.291 211 Y C 0.581 176.440 175.900 -0.068 0.000 1.141 211 Y CA -0.574 57.417 58.100 -0.182 0.000 1.303 211 Y CB -0.141 38.263 38.460 -0.093 0.000 1.015 211 Y HN 0.091 nan 8.280 nan 0.000 0.547 212 F N -1.250 118.771 119.950 0.118 0.000 2.866 212 F HA -0.248 4.391 4.527 0.186 0.000 0.254 212 F C -1.820 174.024 175.800 0.074 0.000 1.009 212 F CA -0.571 57.469 58.000 0.067 0.000 0.907 212 F CB -1.415 37.605 39.000 0.034 0.000 0.859 212 F HN 0.102 nan 8.300 nan 0.000 0.842 213 P HA -0.242 nan 4.420 nan 0.000 0.216 213 P C 1.631 178.994 177.300 0.106 0.000 1.150 213 P CA 2.332 65.503 63.100 0.119 0.000 0.843 213 P CB 0.103 31.840 31.700 0.063 0.000 0.787 214 A N -0.547 122.339 122.820 0.110 0.000 1.873 214 A HA -0.074 4.356 4.320 0.184 0.000 0.215 214 A C 1.242 178.872 177.584 0.076 0.000 1.186 214 A CA 1.361 53.445 52.037 0.078 0.000 0.616 214 A CB -0.416 18.621 19.000 0.061 0.000 0.823 214 A HN 0.278 nan 8.150 nan 0.000 0.442 215 R N -2.499 118.059 120.500 0.097 0.000 3.139 215 R HA 0.045 4.495 4.340 0.184 0.000 0.287 215 R C -2.122 174.201 176.300 0.040 0.000 0.978 215 R CA -0.737 55.400 56.100 0.063 0.000 0.837 215 R CB -0.408 29.909 30.300 0.028 0.000 1.330 215 R HN 0.116 nan 8.270 nan 0.000 0.527 216 N N 2.542 121.234 118.700 -0.013 0.000 2.412 216 N HA 0.078 4.928 4.740 0.184 0.000 0.254 216 N C -1.895 173.499 175.510 -0.194 0.000 1.232 216 N CA -0.579 52.396 53.050 -0.126 0.000 0.880 216 N CB 0.484 38.916 38.487 -0.092 0.000 1.076 216 N HN 0.339 nan 8.380 nan 0.000 0.458 217 P HA 0.027 nan 4.420 nan 0.000 0.232 217 P C -0.611 176.597 177.300 -0.153 0.000 1.738 217 P CA 0.439 63.334 63.100 -0.341 0.000 0.948 217 P CB -0.322 30.965 31.700 -0.688 0.000 1.943 218 E N 2.087 122.241 120.200 -0.076 0.000 2.182 218 E HA 0.327 4.787 4.350 0.184 0.000 0.258 218 E C -2.323 174.265 176.600 -0.020 0.000 0.879 218 E CA -2.789 53.602 56.400 -0.015 0.000 0.754 218 E CB 1.675 31.389 29.700 0.024 0.000 1.162 218 E HN 0.010 nan 8.360 nan 0.000 0.419 219 P HA 0.049 nan 4.420 nan 0.000 0.237 219 P C -0.957 176.423 177.300 0.133 0.000 1.723 219 P CA 0.023 63.146 63.100 0.039 0.000 0.882 219 P CB -0.724 30.985 31.700 0.015 0.000 1.810 220 N N -1.131 117.606 118.700 0.061 0.000 2.445 220 N HA 0.060 4.910 4.740 0.184 0.000 0.264 220 N C 0.870 176.334 175.510 -0.077 0.000 1.227 220 N CA -0.677 52.379 53.050 0.010 0.000 0.963 220 N CB 1.294 39.749 38.487 -0.054 0.000 1.188 220 N HN -0.035 nan 8.380 nan 0.000 0.491 221 E N 0.412 120.327 120.200 -0.476 0.000 2.097 221 E HA -0.277 4.183 4.350 0.184 0.000 0.196 221 E C 1.222 177.709 176.600 -0.188 0.000 1.000 221 E CA 1.683 57.729 56.400 -0.590 0.000 0.804 221 E CB 0.048 29.151 29.700 -0.994 0.000 0.740 221 E HN 0.702 nan 8.360 nan 0.000 0.454 222 E N 0.217 120.327 120.200 -0.149 0.000 2.058 222 E HA -0.210 4.251 4.350 0.184 0.000 0.194 222 E C 1.908 178.498 176.600 -0.018 0.000 0.997 222 E CA 1.472 57.831 56.400 -0.068 0.000 0.801 222 E CB -0.288 29.377 29.700 -0.058 0.000 0.746 222 E HN 0.398 nan 8.360 nan 0.000 0.450 223 N N 0.396 119.091 118.700 -0.008 0.000 2.381 223 N HA -0.062 4.788 4.740 0.184 0.000 0.182 223 N C 1.206 176.750 175.510 0.057 0.000 1.025 223 N CA 0.365 53.426 53.050 0.019 0.000 0.888 223 N CB 0.088 38.579 38.487 0.007 0.000 0.965 223 N HN 0.096 nan 8.380 nan 0.000 0.438 224 L N 0.666 121.948 121.223 0.098 0.000 2.653 224 L HA 0.112 4.562 4.340 0.184 0.000 0.231 224 L C 2.008 178.995 176.870 0.194 0.000 1.153 224 L CA -0.028 54.931 54.840 0.198 0.000 0.933 224 L CB -0.043 42.209 42.059 0.321 0.000 1.175 224 L HN 0.100 nan 8.230 nan 0.000 0.473 225 K N 1.087 121.551 120.400 0.107 0.000 2.020 225 K HA -0.254 4.176 4.320 0.184 0.000 0.212 225 K C 1.708 178.359 176.600 0.086 0.000 1.050 225 K CA 1.951 58.285 56.287 0.078 0.000 0.929 225 K CB 0.249 32.774 32.500 0.042 0.000 0.714 225 K HN 0.185 nan 8.250 nan 0.000 0.443 226 E N -0.018 120.240 120.200 0.097 0.000 2.072 226 E HA -0.137 4.323 4.350 0.184 0.000 0.191 226 E C 1.613 178.290 176.600 0.128 0.000 0.985 226 E CA 1.012 57.467 56.400 0.092 0.000 0.801 226 E CB -0.376 29.377 29.700 0.088 0.000 0.750 226 E HN 0.323 nan 8.360 nan 0.000 0.452 227 F N 0.905 120.863 119.950 0.013 0.000 2.126 227 F HA -0.203 4.434 4.527 0.183 0.000 0.299 227 F C 1.955 177.753 175.800 -0.003 0.000 1.096 227 F CA 1.488 59.489 58.000 0.001 0.000 1.255 227 F CB -0.264 38.739 39.000 0.006 0.000 0.997 227 F HN -0.008 nan 8.300 nan 0.000 0.479 228 M N -0.278 119.304 119.600 -0.030 0.000 2.108 228 M HA -0.201 4.389 4.480 0.184 0.000 0.261 228 M C 2.079 178.291 176.300 -0.148 0.000 1.066 228 M CA 1.613 56.838 55.300 -0.125 0.000 1.107 228 M CB -0.558 32.065 32.600 0.038 0.000 1.356 228 M HN 0.035 nan 8.290 nan 0.000 0.406 229 E N 0.645 120.802 120.200 -0.072 0.000 2.077 229 E HA -0.117 4.343 4.350 0.184 0.000 0.193 229 E C 1.958 178.497 176.600 -0.102 0.000 0.989 229 E CA 1.252 57.615 56.400 -0.061 0.000 0.800 229 E CB -0.402 29.287 29.700 -0.018 0.000 0.746 229 E HN 0.587 nan 8.360 nan 0.000 0.452 230 I N 0.639 121.132 120.570 -0.128 0.000 2.286 230 I HA -0.228 4.052 4.170 0.184 0.000 0.248 230 I C 2.356 178.324 176.117 -0.249 0.000 1.115 230 I CA 0.613 61.827 61.300 -0.143 0.000 1.392 230 I CB -0.234 37.711 38.000 -0.091 0.000 1.065 230 I HN -0.062 nan 8.210 nan 0.000 0.418 231 V N 0.990 120.657 119.914 -0.412 0.000 2.343 231 V HA -0.313 3.917 4.120 0.184 0.000 0.247 231 V C 2.518 178.437 176.094 -0.292 0.000 1.051 231 V CA 1.982 64.007 62.300 -0.457 0.000 1.036 231 V CB -0.643 30.855 31.823 -0.540 0.000 0.654 231 V HN 0.416 nan 8.190 nan 0.000 0.451 232 K N -0.071 120.210 120.400 -0.199 0.000 2.062 232 K HA -0.068 4.363 4.320 0.184 0.000 0.205 232 K C 2.223 178.771 176.600 -0.086 0.000 1.051 232 K CA 1.214 57.430 56.287 -0.119 0.000 0.941 232 K CB -0.266 32.188 32.500 -0.075 0.000 0.719 232 K HN 0.411 nan 8.250 nan 0.000 0.440 233 A N 1.246 124.018 122.820 -0.081 0.000 1.902 233 A HA -0.119 4.311 4.320 0.184 0.000 0.217 233 A C 2.006 179.574 177.584 -0.026 0.000 1.181 233 A CA 1.221 53.233 52.037 -0.042 0.000 0.623 233 A CB -0.560 18.420 19.000 -0.034 0.000 0.818 233 A HN 0.311 nan 8.150 nan 0.000 0.443 234 L N -1.250 119.940 121.223 -0.054 0.000 2.376 234 L HA 0.083 4.533 4.340 0.184 0.000 0.219 234 L C 1.680 178.580 176.870 0.049 0.000 1.133 234 L CA 0.585 55.433 54.840 0.014 0.000 0.816 234 L CB -0.500 41.544 42.059 -0.026 0.000 0.933 234 L HN 0.614 nan 8.230 nan 0.000 0.449 235 G N 0.476 109.241 108.800 -0.059 0.000 2.198 235 G HA2 -0.239 3.831 3.960 0.184 0.000 0.257 235 G HA3 -0.239 3.831 3.960 0.184 0.000 0.257 235 G C 0.306 175.130 174.900 -0.127 0.000 1.042 235 G CA 0.100 45.187 45.100 -0.022 0.000 0.791 235 G HN 0.518 nan 8.290 nan 0.000 0.502 236 A N -0.516 121.997 122.820 -0.512 0.000 2.332 236 A HA 0.597 5.027 4.320 0.184 0.000 0.258 236 A C 1.310 178.621 177.584 -0.456 0.000 1.087 236 A CA 0.524 51.948 52.037 -1.021 0.000 0.802 236 A CB 0.428 18.626 19.000 -1.337 0.000 1.042 236 A HN 0.193 nan 8.150 nan 0.000 0.489 237 D N -0.472 119.702 120.400 -0.376 0.000 2.219 237 D HA 0.090 4.840 4.640 0.184 0.000 0.205 237 D C 0.085 176.320 176.300 -0.108 0.000 0.970 237 D CA 2.214 56.139 54.000 -0.126 0.000 0.851 237 D CB -0.238 40.495 40.800 -0.111 0.000 0.943 237 D HN 0.561 nan 8.370 nan 0.000 0.488 238 F N -2.965 116.686 119.950 -0.498 0.000 2.952 238 F HA 0.514 5.152 4.527 0.184 0.000 0.329 238 F C -0.811 174.688 175.800 -0.501 0.000 1.137 238 F CA -1.414 56.240 58.000 -0.577 0.000 0.889 238 F CB 0.818 39.213 39.000 -1.008 0.000 1.335 238 F HN -0.191 nan 8.300 nan 0.000 0.449 239 G N 0.499 109.186 108.800 -0.188 0.000 2.533 239 G HA2 0.712 4.782 3.960 0.184 0.000 0.304 239 G HA3 0.712 4.782 3.960 0.184 0.000 0.304 239 G C -2.257 172.681 174.900 0.064 0.000 1.263 239 G CA -1.299 43.701 45.100 -0.167 0.000 0.964 239 G HN 0.900 nan 8.290 nan 0.000 0.479 240 V N -0.083 119.906 119.914 0.124 0.000 2.760 240 V HA 0.820 5.050 4.120 0.184 0.000 0.309 240 V C -0.096 175.927 176.094 -0.119 0.000 1.077 240 V CA -0.713 61.512 62.300 -0.125 0.000 0.910 240 V CB 1.606 33.258 31.823 -0.285 0.000 1.008 240 V HN 1.295 nan 8.190 nan 0.000 0.424 241 A N 3.841 126.521 122.820 -0.234 0.000 2.393 241 A HA 0.863 5.293 4.320 0.184 0.000 0.306 241 A C -0.868 176.586 177.584 -0.218 0.000 1.050 241 A CA -0.627 51.214 52.037 -0.326 0.000 0.724 241 A CB 1.791 20.575 19.000 -0.362 0.000 1.248 241 A HN 0.755 nan 8.150 nan 0.000 0.424 242 Q N 0.761 120.455 119.800 -0.176 0.000 2.359 242 Q HA 0.385 4.836 4.340 0.184 0.000 0.275 242 Q C -0.997 174.961 176.000 -0.069 0.000 1.082 242 Q CA -0.984 54.761 55.803 -0.098 0.000 0.849 242 Q CB 2.087 30.788 28.738 -0.062 0.000 1.377 242 Q HN 0.911 nan 8.270 nan 0.000 0.452 243 D N -0.598 119.783 120.400 -0.033 0.000 2.451 243 D HA 0.094 4.844 4.640 0.184 0.000 0.259 243 D C 1.041 177.335 176.300 -0.010 0.000 1.201 243 D CA -0.145 53.841 54.000 -0.024 0.000 1.028 243 D CB 0.224 41.028 40.800 0.006 0.000 1.095 243 D HN 0.635 nan 8.370 nan 0.000 0.539 244 G N 0.057 108.832 108.800 -0.042 0.000 2.513 244 G HA2 -0.314 3.756 3.960 0.184 0.000 0.219 244 G HA3 -0.314 3.756 3.960 0.184 0.000 0.219 244 G C 0.884 175.832 174.900 0.079 0.000 1.160 244 G CA 1.493 46.597 45.100 0.006 0.000 0.767 244 G HN 0.760 nan 8.290 nan 0.000 0.571 245 D N -0.405 120.022 120.400 0.044 0.000 2.340 245 D HA 0.357 5.107 4.640 0.184 0.000 0.217 245 D C 1.377 177.703 176.300 0.043 0.000 1.081 245 D CA 0.572 54.598 54.000 0.045 0.000 0.842 245 D CB -0.331 40.480 40.800 0.019 0.000 0.934 245 D HN 0.728 nan 8.370 nan 0.000 0.511 246 A N 1.737 124.583 122.820 0.045 0.000 2.832 246 A HA -0.246 4.184 4.320 0.184 0.000 0.280 246 A C 1.253 178.881 177.584 0.073 0.000 1.464 246 A CA 1.338 53.405 52.037 0.050 0.000 0.804 246 A CB -2.186 16.849 19.000 0.057 0.000 1.020 246 A HN 0.572 nan 8.150 nan 0.000 0.563 247 D N -0.854 119.591 120.400 0.074 0.000 2.305 247 D HA -0.014 4.736 4.640 0.184 0.000 0.206 247 D C 0.838 177.196 176.300 0.096 0.000 0.974 247 D CA 0.586 54.648 54.000 0.104 0.000 0.871 247 D CB -0.021 40.846 40.800 0.112 0.000 0.947 247 D HN 0.730 nan 8.370 nan 0.000 0.516 248 R N 0.302 120.839 120.500 0.061 0.000 2.598 248 R HA 0.705 5.155 4.340 0.184 0.000 0.279 248 R C -0.646 175.661 176.300 0.013 0.000 0.984 248 R CA -0.660 55.468 56.100 0.046 0.000 0.999 248 R CB 1.992 32.307 30.300 0.025 0.000 1.114 248 R HN 0.053 nan 8.270 nan 0.000 0.493 249 A N 1.875 124.699 122.820 0.008 0.000 2.408 249 A HA 0.494 4.924 4.320 0.184 0.000 0.295 249 A C -1.033 176.464 177.584 -0.145 0.000 1.040 249 A CA -0.615 51.350 52.037 -0.120 0.000 0.707 249 A CB 1.622 20.541 19.000 -0.135 0.000 1.235 249 A HN 0.394 nan 8.150 nan 0.000 0.418 250 V N 2.810 122.574 119.914 -0.251 0.000 2.459 250 V HA 0.552 4.782 4.120 0.184 0.000 0.295 250 V C -0.865 175.019 176.094 -0.350 0.000 1.029 250 V CA -0.285 61.902 62.300 -0.187 0.000 0.874 250 V CB 1.243 33.011 31.823 -0.091 0.000 0.985 250 V HN 0.741 nan 8.190 nan 0.000 0.438 251 F N 4.861 124.710 119.950 -0.168 0.000 2.425 251 F HA 0.655 5.292 4.527 0.182 0.000 0.331 251 F C 0.022 175.695 175.800 -0.212 0.000 1.085 251 F CA -0.812 57.100 58.000 -0.148 0.000 1.028 251 F CB 1.553 40.506 39.000 -0.079 0.000 1.177 251 F HN 0.144 nan 8.300 nan 0.000 0.487 252 I N 2.361 122.926 120.570 -0.009 0.000 2.466 252 I HA 0.190 4.471 4.170 0.184 0.000 0.289 252 I C -0.571 175.488 176.117 -0.096 0.000 1.026 252 I CA -0.975 60.303 61.300 -0.037 0.000 1.078 252 I CB 1.271 39.231 38.000 -0.067 0.000 1.249 252 I HN 0.564 nan 8.210 nan 0.000 0.429 253 D N 4.747 125.171 120.400 0.041 0.000 2.414 253 D HA 0.088 4.838 4.640 0.184 0.000 0.251 253 D C 0.744 177.062 176.300 0.031 0.000 1.252 253 D CA -0.170 53.906 54.000 0.127 0.000 0.999 253 D CB 0.762 41.765 40.800 0.339 0.000 1.093 253 D HN 0.450 nan 8.370 nan 0.000 0.515 254 E N -0.690 119.559 120.200 0.082 0.000 2.401 254 E HA -0.132 4.328 4.350 0.184 0.000 0.199 254 E C 0.551 177.150 176.600 -0.000 0.000 1.023 254 E CA 0.833 57.242 56.400 0.015 0.000 0.859 254 E CB -0.556 29.187 29.700 0.072 0.000 0.780 254 E HN 0.346 nan 8.360 nan 0.000 0.523 255 N N 0.154 118.871 118.700 0.029 0.000 2.270 255 N HA 0.114 4.965 4.740 0.184 0.000 0.198 255 N C 0.725 176.237 175.510 0.004 0.000 1.117 255 N CA 0.748 53.810 53.050 0.020 0.000 0.845 255 N CB 1.089 39.601 38.487 0.042 0.000 0.980 255 N HN 0.345 nan 8.380 nan 0.000 0.486 256 G N 1.442 110.230 108.800 -0.021 0.000 2.143 256 G HA2 -0.310 3.761 3.960 0.184 0.000 0.248 256 G HA3 -0.310 3.761 3.960 0.184 0.000 0.248 256 G C 0.120 175.042 174.900 0.036 0.000 0.991 256 G CA -0.041 45.040 45.100 -0.032 0.000 0.689 256 G HN 0.436 nan 8.290 nan 0.000 0.522 257 R N -0.442 120.098 120.500 0.068 0.000 2.297 257 R HA 0.564 5.014 4.340 0.184 0.000 0.308 257 R C -0.218 176.186 176.300 0.173 0.000 1.029 257 R CA -0.925 55.249 56.100 0.124 0.000 0.929 257 R CB 0.241 30.608 30.300 0.112 0.000 1.046 257 R HN 0.142 nan 8.270 nan 0.000 0.461 258 F N 5.658 125.653 119.950 0.076 0.000 2.506 258 F HA 0.228 4.865 4.527 0.183 0.000 0.371 258 F C -0.530 175.343 175.800 0.121 0.000 1.078 258 F CA -0.309 57.753 58.000 0.102 0.000 1.195 258 F CB 0.396 39.446 39.000 0.084 0.000 1.099 258 F HN 0.409 nan 8.300 nan 0.000 0.548 259 I N 5.445 125.907 120.570 -0.179 0.000 2.365 259 I HA 0.168 4.448 4.170 0.184 0.000 0.291 259 I C -0.035 176.033 176.117 -0.081 0.000 1.004 259 I CA -0.416 60.870 61.300 -0.024 0.000 1.311 259 I CB 1.124 39.181 38.000 0.093 0.000 1.401 259 I HN 0.506 nan 8.210 nan 0.000 0.491 260 Q N 3.234 123.099 119.800 0.108 0.000 2.337 260 Q HA 0.245 4.695 4.340 0.184 0.000 0.270 260 Q C 1.383 177.457 176.000 0.123 0.000 1.002 260 Q CA 0.845 56.752 55.803 0.173 0.000 0.888 260 Q CB 1.110 29.955 28.738 0.177 0.000 1.222 260 Q HN 0.820 nan 8.270 nan 0.000 0.400 261 G N 2.955 111.849 108.800 0.156 0.000 2.505 261 G HA2 -0.331 3.739 3.960 0.184 0.000 0.220 261 G HA3 -0.331 3.739 3.960 0.184 0.000 0.220 261 G C 0.818 175.827 174.900 0.181 0.000 1.145 261 G CA 1.133 46.330 45.100 0.161 0.000 0.761 261 G HN 0.861 nan 8.290 nan 0.000 0.571 262 D N 0.740 121.251 120.400 0.186 0.000 2.218 262 D HA -0.099 4.651 4.640 0.184 0.000 0.204 262 D C 1.961 178.331 176.300 0.117 0.000 0.976 262 D CA 0.837 54.965 54.000 0.214 0.000 0.853 262 D CB -0.227 40.676 40.800 0.172 0.000 0.939 262 D HN 0.175 nan 8.370 nan 0.000 0.481 263 K N 0.521 120.960 120.400 0.066 0.000 2.031 263 K HA -0.047 4.383 4.320 0.184 0.000 0.205 263 K C 2.429 178.992 176.600 -0.061 0.000 1.049 263 K CA 1.741 58.020 56.287 -0.013 0.000 0.939 263 K CB -1.138 31.345 32.500 -0.029 0.000 0.717 263 K HN 0.470 nan 8.250 nan 0.000 0.438 264 T N 0.108 114.630 114.554 -0.053 0.000 2.904 264 T HA -0.095 4.366 4.350 0.184 0.000 0.267 264 T C 1.772 176.484 174.700 0.020 0.000 1.059 264 T CA 0.562 62.572 62.100 -0.150 0.000 1.137 264 T CB -0.413 68.257 68.868 -0.331 0.000 0.879 264 T HN 0.041 nan 8.240 nan 0.000 0.467 265 F N 3.352 123.265 119.950 -0.061 0.000 2.102 265 F HA 0.157 4.792 4.527 0.180 0.000 0.298 265 F C 2.543 178.305 175.800 -0.064 0.000 1.105 265 F CA 0.480 58.451 58.000 -0.049 0.000 1.239 265 F CB -1.279 37.705 39.000 -0.026 0.000 0.991 265 F HN 0.266 nan 8.300 nan 0.000 0.474 266 A N 0.588 123.282 122.820 -0.209 0.000 1.902 266 A HA -0.168 4.262 4.320 0.184 0.000 0.217 266 A C 2.212 179.697 177.584 -0.165 0.000 1.181 266 A CA 1.695 53.553 52.037 -0.298 0.000 0.623 266 A CB -1.377 17.506 19.000 -0.195 0.000 0.818 266 A HN 0.457 nan 8.150 nan 0.000 0.443 267 L N -0.234 120.915 121.223 -0.124 0.000 2.042 267 L HA -0.145 4.305 4.340 0.184 0.000 0.210 267 L C 2.471 179.302 176.870 -0.066 0.000 1.076 267 L CA 1.886 56.655 54.840 -0.119 0.000 0.749 267 L CB -0.393 41.551 42.059 -0.193 0.000 0.893 267 L HN 0.187 nan 8.230 nan 0.000 0.432 268 V N -0.681 119.223 119.914 -0.018 0.000 2.379 268 V HA -0.199 4.031 4.120 0.184 0.000 0.245 268 V C 2.678 178.779 176.094 0.013 0.000 1.044 268 V CA 1.390 63.722 62.300 0.053 0.000 1.036 268 V CB -1.044 30.870 31.823 0.153 0.000 0.664 268 V HN 0.557 nan 8.190 nan 0.000 0.453 269 A N 0.189 122.987 122.820 -0.037 0.000 1.933 269 A HA -0.310 4.120 4.320 0.184 0.000 0.218 269 A C 2.008 179.534 177.584 -0.096 0.000 1.175 269 A CA 2.233 54.217 52.037 -0.087 0.000 0.628 269 A CB -0.695 18.159 19.000 -0.244 0.000 0.814 269 A HN 0.616 nan 8.150 nan 0.000 0.444 270 D N -0.174 120.183 120.400 -0.073 0.000 2.104 270 D HA -0.070 4.680 4.640 0.184 0.000 0.194 270 D C 2.035 178.249 176.300 -0.144 0.000 0.994 270 D CA 1.879 55.870 54.000 -0.015 0.000 0.830 270 D CB -0.235 40.591 40.800 0.043 0.000 0.959 270 D HN 0.332 nan 8.370 nan 0.000 0.452 271 A N -0.203 122.568 122.820 -0.081 0.000 1.898 271 A HA -0.082 4.349 4.320 0.184 0.000 0.216 271 A C 2.548 180.073 177.584 -0.099 0.000 1.181 271 A CA 1.649 53.641 52.037 -0.074 0.000 0.620 271 A CB -0.815 18.180 19.000 -0.009 0.000 0.819 271 A HN 0.220 nan 8.150 nan 0.000 0.442 272 V N 0.208 120.083 119.914 -0.064 0.000 2.307 272 V HA -0.239 3.992 4.120 0.184 0.000 0.245 272 V C 2.549 178.576 176.094 -0.111 0.000 1.045 272 V CA 1.922 64.199 62.300 -0.039 0.000 1.024 272 V CB -0.806 31.023 31.823 0.010 0.000 0.651 272 V HN 0.560 nan 8.190 nan 0.000 0.449 273 L N -0.176 120.929 121.223 -0.196 0.000 2.131 273 L HA -0.183 4.267 4.340 0.184 0.000 0.210 273 L C 2.560 179.191 176.870 -0.398 0.000 1.092 273 L CA 1.689 56.383 54.840 -0.243 0.000 0.759 273 L CB -0.605 41.334 42.059 -0.201 0.000 0.903 273 L HN 0.327 nan 8.230 nan 0.000 0.435 274 K N 0.643 120.648 120.400 -0.659 0.000 2.057 274 K HA -0.185 4.246 4.320 0.184 0.000 0.206 274 K C 1.902 178.412 176.600 -0.151 0.000 1.050 274 K CA 1.342 57.353 56.287 -0.461 0.000 0.935 274 K CB 0.083 32.378 32.500 -0.341 0.000 0.715 274 K HN 0.312 nan 8.250 nan 0.000 0.439 275 E N 0.467 120.595 120.200 -0.121 0.000 2.058 275 E HA -0.227 4.233 4.350 0.184 0.000 0.194 275 E C 1.905 178.487 176.600 -0.029 0.000 0.997 275 E CA 1.456 57.827 56.400 -0.048 0.000 0.801 275 E CB 0.022 29.708 29.700 -0.025 0.000 0.746 275 E HN 0.232 nan 8.360 nan 0.000 0.450 276 K N -0.068 120.310 120.400 -0.037 0.000 2.365 276 K HA -0.022 4.408 4.320 0.184 0.000 0.197 276 K C 0.709 177.304 176.600 -0.007 0.000 1.042 276 K CA 0.808 57.087 56.287 -0.014 0.000 0.987 276 K CB 0.247 32.742 32.500 -0.008 0.000 0.779 276 K HN 0.198 nan 8.250 nan 0.000 0.484 277 G N 0.235 109.025 108.800 -0.016 0.000 2.272 277 G HA2 -0.107 3.963 3.960 0.184 0.000 0.280 277 G HA3 -0.107 3.963 3.960 0.184 0.000 0.280 277 G C 0.356 175.275 174.900 0.031 0.000 1.067 277 G CA 0.326 45.438 45.100 0.019 0.000 0.902 277 G HN 0.891 nan 8.290 nan 0.000 0.500 278 G N -1.876 106.941 108.800 0.029 0.000 2.265 278 G HA2 0.618 4.689 3.960 0.184 0.000 0.246 278 G HA3 0.618 4.689 3.960 0.184 0.000 0.246 278 G C 0.756 175.666 174.900 0.017 0.000 1.299 278 G CA 1.069 46.191 45.100 0.038 0.000 1.117 278 G HN 2.705 nan 8.290 nan 0.000 0.485 279 G N -1.615 107.195 108.800 0.015 0.000 2.378 279 G HA2 0.511 4.581 3.960 0.184 0.000 0.198 279 G HA3 0.511 4.581 3.960 0.184 0.000 0.198 279 G C -1.255 173.651 174.900 0.009 0.000 1.223 279 G CA 0.370 45.475 45.100 0.010 0.000 1.088 279 G HN 2.284 nan 8.290 nan 0.000 0.530 280 L N -0.021 121.207 121.223 0.009 0.000 2.439 280 L HA 0.865 5.315 4.340 0.184 0.000 0.270 280 L C -0.622 176.256 176.870 0.014 0.000 0.972 280 L CA -0.728 54.116 54.840 0.008 0.000 0.836 280 L CB 1.620 43.681 42.059 0.003 0.000 1.255 280 L HN 1.008 nan 8.230 nan 0.000 0.404 281 L N 5.926 127.158 121.223 0.015 0.000 2.295 281 L HA 0.776 5.226 4.340 0.184 0.000 0.285 281 L C -1.223 175.673 176.870 0.044 0.000 1.035 281 L CA -0.565 54.297 54.840 0.036 0.000 0.806 281 L CB 1.577 43.644 42.059 0.014 0.000 1.214 281 L HN 0.524 nan 8.230 nan 0.000 0.426 282 V N 4.493 124.448 119.914 0.069 0.000 2.495 282 V HA 0.689 4.920 4.120 0.184 0.000 0.298 282 V C 0.025 176.165 176.094 0.077 0.000 1.031 282 V CA -0.253 62.074 62.300 0.044 0.000 0.871 282 V CB 1.597 33.429 31.823 0.014 0.000 0.988 282 V HN 0.926 nan 8.190 nan 0.000 0.432 283 T N 2.156 116.740 114.554 0.050 0.000 2.648 283 T HA 0.559 5.020 4.350 0.184 0.000 0.304 283 T C -0.312 174.382 174.700 -0.010 0.000 1.312 283 T CA 0.303 62.439 62.100 0.060 0.000 1.023 283 T CB 1.943 70.924 68.868 0.187 0.000 1.612 283 T HN 0.926 nan 8.240 nan 0.000 0.487 284 T N -0.563 113.974 114.554 -0.028 0.000 2.897 284 T HA 0.480 4.940 4.350 0.184 0.000 0.278 284 T C 1.753 176.373 174.700 -0.134 0.000 0.981 284 T CA 0.073 62.126 62.100 -0.080 0.000 0.973 284 T CB 0.775 69.591 68.868 -0.087 0.000 1.092 284 T HN 0.956 nan 8.240 nan 0.000 0.543 285 V N -1.550 118.258 119.914 -0.178 0.000 2.913 285 V HA 0.204 4.434 4.120 0.184 0.000 0.260 285 V C 2.305 178.157 176.094 -0.403 0.000 1.098 285 V CA 1.322 63.457 62.300 -0.274 0.000 1.121 285 V CB -1.741 29.935 31.823 -0.245 0.000 0.714 285 V HN 1.005 nan 8.190 nan 0.000 0.487 286 A N -0.192 122.446 122.820 -0.302 0.000 2.275 286 A HA 0.291 4.722 4.320 0.184 0.000 0.212 286 A C 1.220 178.730 177.584 -0.124 0.000 1.201 286 A CA 0.512 52.368 52.037 -0.301 0.000 0.843 286 A CB -0.538 18.285 19.000 -0.296 0.000 0.873 286 A HN 0.522 nan 8.150 nan 0.000 0.492 287 T N 0.808 115.298 114.554 -0.107 0.000 2.910 287 T HA 0.311 4.772 4.350 0.184 0.000 0.293 287 T C 0.571 175.305 174.700 0.057 0.000 1.015 287 T CA 0.085 62.202 62.100 0.028 0.000 1.094 287 T CB 1.151 70.057 68.868 0.064 0.000 0.968 287 T HN 0.327 nan 8.240 nan 0.000 0.521 288 S N 1.388 117.169 115.700 0.135 0.000 2.563 288 S HA -0.017 4.563 4.470 0.184 0.000 0.284 288 S C 1.442 176.001 174.600 -0.069 0.000 1.331 288 S CA -0.245 58.017 58.200 0.102 0.000 1.047 288 S CB -0.082 63.114 63.200 -0.007 0.000 0.859 288 S HN 0.703 nan 8.310 nan 0.000 0.514 289 N N 1.821 120.420 118.700 -0.168 0.000 2.443 289 N HA -0.119 4.731 4.740 0.184 0.000 0.184 289 N C 1.567 176.904 175.510 -0.289 0.000 1.037 289 N CA 0.703 53.623 53.050 -0.217 0.000 0.896 289 N CB -0.271 38.116 38.487 -0.168 0.000 0.959 289 N HN 0.596 nan 8.380 nan 0.000 0.442 290 L N 1.162 122.115 121.223 -0.449 0.000 2.089 290 L HA -0.196 4.254 4.340 0.184 0.000 0.213 290 L C 1.699 178.514 176.870 -0.091 0.000 1.079 290 L CA 1.617 56.398 54.840 -0.097 0.000 0.758 290 L CB -0.472 41.566 42.059 -0.035 0.000 0.891 290 L HN 0.197 nan 8.230 nan 0.000 0.433 291 L N -0.705 120.422 121.223 -0.160 0.000 2.156 291 L HA -0.147 4.304 4.340 0.184 0.000 0.208 291 L C 2.262 179.055 176.870 -0.128 0.000 1.095 291 L CA 1.452 56.163 54.840 -0.215 0.000 0.770 291 L CB -1.558 40.327 42.059 -0.290 0.000 0.914 291 L HN 0.390 nan 8.230 nan 0.000 0.439 292 D N 0.101 120.452 120.400 -0.081 0.000 2.144 292 D HA -0.164 4.586 4.640 0.184 0.000 0.200 292 D C 1.606 177.896 176.300 -0.017 0.000 0.978 292 D CA 1.005 54.981 54.000 -0.041 0.000 0.833 292 D CB 0.198 40.986 40.800 -0.019 0.000 0.961 292 D HN 0.325 nan 8.370 nan 0.000 0.470 293 D N 0.758 121.162 120.400 0.007 0.000 2.117 293 D HA -0.114 4.636 4.640 0.184 0.000 0.197 293 D C 2.210 178.497 176.300 -0.021 0.000 0.987 293 D CA 0.380 54.394 54.000 0.023 0.000 0.829 293 D CB -0.047 40.804 40.800 0.086 0.000 0.961 293 D HN 0.212 nan 8.370 nan 0.000 0.460 294 I N 1.330 121.880 120.570 -0.034 0.000 2.252 294 I HA -0.173 4.107 4.170 0.184 0.000 0.245 294 I C 2.514 178.650 176.117 0.031 0.000 1.102 294 I CA 0.600 61.888 61.300 -0.019 0.000 1.385 294 I CB -1.286 36.681 38.000 -0.054 0.000 1.064 294 I HN -0.123 nan 8.210 nan 0.000 0.414 295 A N 1.037 123.857 122.820 -0.001 0.000 1.877 295 A HA -0.183 4.247 4.320 0.184 0.000 0.216 295 A C 2.321 179.915 177.584 0.017 0.000 1.186 295 A CA 1.360 53.412 52.037 0.024 0.000 0.620 295 A CB -0.374 18.620 19.000 -0.010 0.000 0.822 295 A HN 0.224 nan 8.150 nan 0.000 0.443 296 K N 0.093 120.484 120.400 -0.015 0.000 2.009 296 K HA -0.200 4.230 4.320 0.184 0.000 0.210 296 K C 1.983 178.541 176.600 -0.070 0.000 1.049 296 K CA 1.762 58.033 56.287 -0.027 0.000 0.929 296 K CB -0.596 31.892 32.500 -0.021 0.000 0.714 296 K HN 0.628 nan 8.250 nan 0.000 0.440 297 K N 0.514 120.830 120.400 -0.139 0.000 2.189 297 K HA -0.205 4.225 4.320 0.184 0.000 0.207 297 K C 1.156 177.499 176.600 -0.428 0.000 1.046 297 K CA 1.572 57.676 56.287 -0.306 0.000 0.928 297 K CB -0.020 32.225 32.500 -0.426 0.000 0.720 297 K HN 0.338 nan 8.250 nan 0.000 0.458 298 H N -1.779 117.280 119.070 -0.019 0.000 2.592 298 H HA 0.168 4.834 4.556 0.183 0.000 0.279 298 H C 0.722 176.043 175.328 -0.012 0.000 1.089 298 H CA 0.541 56.580 56.048 -0.015 0.000 1.150 298 H CB 1.058 30.809 29.762 -0.018 0.000 1.575 298 H HN 0.469 nan 8.280 nan 0.000 0.547 299 G N 1.487 110.316 108.800 0.049 0.000 2.221 299 G HA2 -0.230 3.840 3.960 0.184 0.000 0.265 299 G HA3 -0.230 3.840 3.960 0.184 0.000 0.265 299 G C 0.308 175.231 174.900 0.039 0.000 1.041 299 G CA 0.361 45.480 45.100 0.033 0.000 0.807 299 G HN 0.669 nan 8.290 nan 0.000 0.502 300 A N -0.553 122.296 122.820 0.048 0.000 2.303 300 A HA 0.793 5.223 4.320 0.184 0.000 0.317 300 A C 0.530 178.122 177.584 0.015 0.000 1.149 300 A CA -0.408 51.649 52.037 0.033 0.000 0.822 300 A CB 0.882 19.907 19.000 0.041 0.000 1.131 300 A HN 0.380 nan 8.150 nan 0.000 0.493 301 K N 0.180 120.584 120.400 0.007 0.000 2.126 301 K HA 0.545 4.975 4.320 0.184 0.000 0.257 301 K C -0.961 175.636 176.600 -0.005 0.000 1.007 301 K CA -0.331 55.955 56.287 -0.002 0.000 0.928 301 K CB 1.289 33.786 32.500 -0.005 0.000 1.013 301 K HN 0.384 nan 8.250 nan 0.000 0.473 302 V N 2.710 122.617 119.914 -0.013 0.000 2.656 302 V HA 0.377 4.607 4.120 0.184 0.000 0.307 302 V C -0.639 175.442 176.094 -0.023 0.000 1.051 302 V CA -0.845 61.445 62.300 -0.017 0.000 0.893 302 V CB 1.708 33.514 31.823 -0.028 0.000 0.999 302 V HN 0.750 nan 8.190 nan 0.000 0.426 303 M N 5.249 124.838 119.600 -0.019 0.000 2.243 303 M HA 0.594 5.184 4.480 0.184 0.000 0.324 303 M C -0.969 175.310 176.300 -0.035 0.000 1.031 303 M CA -0.561 54.723 55.300 -0.027 0.000 0.949 303 M CB 1.320 33.907 32.600 -0.021 0.000 1.615 303 M HN 0.478 nan 8.290 nan 0.000 0.430 304 R N 3.523 123.990 120.500 -0.055 0.000 2.246 304 R HA 0.375 4.825 4.340 0.184 0.000 0.332 304 R C -0.301 175.955 176.300 -0.073 0.000 0.974 304 R CA -0.225 55.830 56.100 -0.075 0.000 0.837 304 R CB 1.274 31.508 30.300 -0.109 0.000 1.145 304 R HN 0.849 nan 8.270 nan 0.000 0.467 305 T N -0.746 113.768 114.554 -0.067 0.000 2.910 305 T HA 0.433 4.893 4.350 0.184 0.000 0.279 305 T C 0.465 175.119 174.700 -0.076 0.000 0.989 305 T CA -0.865 61.197 62.100 -0.063 0.000 0.968 305 T CB 1.583 70.420 68.868 -0.051 0.000 1.135 305 T HN 0.250 nan 8.240 nan 0.000 0.562 306 K N 0.228 120.588 120.400 -0.067 0.000 2.230 306 K HA 0.420 4.850 4.320 0.184 0.000 0.253 306 K C -0.301 176.256 176.600 -0.072 0.000 1.008 306 K CA -0.690 55.555 56.287 -0.070 0.000 0.910 306 K CB 0.376 32.842 32.500 -0.057 0.000 0.994 306 K HN 0.333 nan 8.250 nan 0.000 0.495 307 V N 0.691 120.559 119.914 -0.076 0.000 2.649 307 V HA 0.530 4.760 4.120 0.184 0.000 0.292 307 V C 0.540 176.605 176.094 -0.047 0.000 1.055 307 V CA 0.248 62.504 62.300 -0.073 0.000 1.023 307 V CB 0.835 32.601 31.823 -0.095 0.000 0.992 307 V HN 1.014 nan 8.190 nan 0.000 0.480 308 G N 3.318 112.095 108.800 -0.039 0.000 2.329 308 G HA2 0.155 4.225 3.960 0.184 0.000 0.308 308 G HA3 0.155 4.225 3.960 0.184 0.000 0.308 308 G C -1.543 173.342 174.900 -0.026 0.000 1.587 308 G CA -1.054 44.033 45.100 -0.021 0.000 0.978 308 G HN 0.638 nan 8.290 nan 0.000 0.685 309 D N 0.280 120.677 120.400 -0.005 0.000 2.414 309 D HA 0.480 5.230 4.640 0.184 0.000 0.242 309 D C 1.760 178.003 176.300 -0.095 0.000 1.129 309 D CA 0.970 54.959 54.000 -0.017 0.000 0.885 309 D CB 0.731 41.571 40.800 0.066 0.000 1.198 309 D HN 0.814 nan 8.370 nan 0.000 0.437 310 L N 0.567 121.688 121.223 -0.169 0.000 5.198 310 L HA -0.347 4.103 4.340 0.184 0.000 0.414 310 L C 1.502 178.290 176.870 -0.137 0.000 0.922 310 L CA 0.431 55.131 54.840 -0.233 0.000 1.585 310 L CB -1.259 40.607 42.059 -0.322 0.000 1.671 310 L HN 0.562 nan 8.230 nan 0.000 0.621 311 I N -0.493 120.021 120.570 -0.094 0.000 2.179 311 I HA -0.250 4.031 4.170 0.184 0.000 0.242 311 I C 2.455 178.538 176.117 -0.056 0.000 1.088 311 I CA 1.775 63.036 61.300 -0.066 0.000 1.357 311 I CB -0.275 37.692 38.000 -0.055 0.000 1.051 311 I HN 0.127 nan 8.210 nan 0.000 0.409 312 V N 1.179 121.055 119.914 -0.063 0.000 2.295 312 V HA -0.300 3.930 4.120 0.184 0.000 0.246 312 V C 2.757 178.826 176.094 -0.043 0.000 1.049 312 V CA 2.043 64.311 62.300 -0.054 0.000 1.024 312 V CB -1.088 30.691 31.823 -0.074 0.000 0.648 312 V HN 0.499 nan 8.190 nan 0.000 0.447 313 A N 0.273 123.056 122.820 -0.061 0.000 1.908 313 A HA -0.279 4.152 4.320 0.184 0.000 0.218 313 A C 2.313 179.896 177.584 -0.001 0.000 1.181 313 A CA 2.280 54.289 52.037 -0.047 0.000 0.627 313 A CB -0.557 18.382 19.000 -0.102 0.000 0.818 313 A HN 0.457 nan 8.150 nan 0.000 0.445 314 R N 0.063 120.552 120.500 -0.018 0.000 2.081 314 R HA -0.018 4.432 4.340 0.184 0.000 0.235 314 R C 2.141 178.491 176.300 0.082 0.000 1.131 314 R CA 1.893 58.020 56.100 0.046 0.000 0.960 314 R CB -0.806 29.493 30.300 -0.001 0.000 0.856 314 R HN 0.410 nan 8.270 nan 0.000 0.436 315 A N 0.242 123.078 122.820 0.027 0.000 1.898 315 A HA -0.061 4.369 4.320 0.184 0.000 0.216 315 A C 2.258 179.857 177.584 0.024 0.000 1.181 315 A CA 1.267 53.312 52.037 0.012 0.000 0.620 315 A CB -0.595 18.399 19.000 -0.010 0.000 0.819 315 A HN 0.350 nan 8.150 nan 0.000 0.442 316 L N -1.886 119.360 121.223 0.039 0.000 2.012 316 L HA -0.228 4.222 4.340 0.184 0.000 0.210 316 L C 2.615 179.540 176.870 0.091 0.000 1.073 316 L CA 1.999 56.870 54.840 0.051 0.000 0.748 316 L CB -0.555 41.534 42.059 0.049 0.000 0.891 316 L HN 0.629 nan 8.230 nan 0.000 0.431 317 Y N 0.972 121.261 120.300 -0.018 0.000 2.133 317 Y HA -0.235 4.424 4.550 0.183 0.000 0.287 317 Y C 2.580 178.472 175.900 -0.014 0.000 1.134 317 Y CA 1.555 59.647 58.100 -0.014 0.000 1.133 317 Y CB -0.175 38.272 38.460 -0.022 0.000 0.987 317 Y HN 0.140 nan 8.280 nan 0.000 0.502 318 E N 0.004 120.108 120.200 -0.160 0.000 2.204 318 E HA -0.155 4.305 4.350 0.184 0.000 0.195 318 E C 0.890 177.388 176.600 -0.169 0.000 0.990 318 E CA 1.062 57.317 56.400 -0.242 0.000 0.821 318 E CB -0.264 29.381 29.700 -0.093 0.000 0.750 318 E HN 0.621 nan 8.360 nan 0.000 0.477 319 N N 0.795 119.437 118.700 -0.098 0.000 2.204 319 N HA -0.030 4.820 4.740 0.184 0.000 0.219 319 N C -0.168 175.311 175.510 -0.051 0.000 1.151 319 N CA -0.081 52.929 53.050 -0.066 0.000 0.867 319 N CB 0.325 38.789 38.487 -0.038 0.000 1.043 319 N HN 0.026 nan 8.380 nan 0.000 0.516 320 N N 1.191 119.855 118.700 -0.059 0.000 2.714 320 N HA -0.152 4.699 4.740 0.184 0.000 0.252 320 N C 0.197 175.708 175.510 0.003 0.000 1.014 320 N CA 0.700 53.736 53.050 -0.024 0.000 0.735 320 N CB -1.123 37.344 38.487 -0.033 0.000 0.924 320 N HN 0.380 nan 8.380 nan 0.000 0.540 321 G N -1.063 107.745 108.800 0.012 0.000 2.636 321 G HA2 0.248 4.319 3.960 0.184 0.000 0.246 321 G HA3 0.248 4.319 3.960 0.184 0.000 0.246 321 G C 0.964 175.881 174.900 0.028 0.000 1.216 321 G CA 0.324 45.434 45.100 0.017 0.000 0.854 321 G HN 0.328 nan 8.290 nan 0.000 0.572 322 T N -0.189 114.379 114.554 0.023 0.000 2.953 322 T HA 0.164 4.624 4.350 0.184 0.000 0.247 322 T C 0.303 175.015 174.700 0.019 0.000 1.029 322 T CA 0.906 63.022 62.100 0.026 0.000 1.144 322 T CB 0.005 68.882 68.868 0.016 0.000 0.870 322 T HN 0.304 nan 8.240 nan 0.000 0.446 323 I N -0.087 120.488 120.570 0.007 0.000 2.841 323 I HA 0.632 4.913 4.170 0.184 0.000 0.298 323 I C -1.011 175.117 176.117 0.019 0.000 1.304 323 I CA -0.546 60.737 61.300 -0.029 0.000 1.019 323 I CB 1.915 39.900 38.000 -0.026 0.000 1.282 323 I HN 0.200 nan 8.210 nan 0.000 0.432 324 G N 2.797 111.563 108.800 -0.057 0.000 2.672 324 G HA2 0.867 4.937 3.960 0.184 0.000 0.292 324 G HA3 0.867 4.937 3.960 0.184 0.000 0.292 324 G C -1.079 173.572 174.900 -0.416 0.000 1.375 324 G CA -0.377 44.679 45.100 -0.073 0.000 0.890 324 G HN 1.135 nan 8.290 nan 0.000 0.476 325 G N -0.933 107.536 108.800 -0.551 0.000 2.430 325 G HA2 0.670 4.740 3.960 0.184 0.000 0.300 325 G HA3 0.670 4.740 3.960 0.184 0.000 0.300 325 G C -1.148 173.441 174.900 -0.519 0.000 1.330 325 G CA 0.005 44.414 45.100 -1.150 0.000 0.813 325 G HN 0.969 nan 8.290 nan 0.000 0.487 326 E N -1.323 118.636 120.200 -0.401 0.000 2.421 326 E HA 0.489 4.949 4.350 0.184 0.000 0.265 326 E C 0.207 176.835 176.600 0.046 0.000 0.990 326 E CA -0.626 55.724 56.400 -0.085 0.000 0.874 326 E CB 1.051 30.701 29.700 -0.084 0.000 1.646 326 E HN 0.236 nan 8.360 nan 0.000 0.451 327 E N 0.888 121.123 120.200 0.058 0.000 2.086 327 E HA -0.288 4.172 4.350 0.184 0.000 0.205 327 E C 1.246 177.927 176.600 0.135 0.000 1.027 327 E CA 2.602 59.067 56.400 0.108 0.000 0.830 327 E CB -0.592 29.159 29.700 0.084 0.000 0.751 327 E HN 0.644 nan 8.360 nan 0.000 0.456 328 N N -0.508 118.252 118.700 0.100 0.000 2.370 328 N HA 0.166 5.017 4.740 0.184 0.000 0.198 328 N C 0.857 176.428 175.510 0.102 0.000 1.156 328 N CA 0.631 53.751 53.050 0.116 0.000 0.839 328 N CB 0.956 39.501 38.487 0.096 0.000 0.989 328 N HN 0.271 nan 8.380 nan 0.000 0.468 329 G N 0.315 109.159 108.800 0.073 0.000 3.299 329 G HA2 -0.076 3.994 3.960 0.184 0.000 0.251 329 G HA3 -0.076 3.994 3.960 0.184 0.000 0.251 329 G C 0.454 175.261 174.900 -0.154 0.000 1.741 329 G CA 0.086 45.201 45.100 0.026 0.000 1.151 329 G HN 1.210 nan 8.290 nan 0.000 0.561 330 G N -0.231 108.537 108.800 -0.052 0.000 2.334 330 G HA2 0.169 4.240 3.960 0.184 0.000 0.279 330 G HA3 0.169 4.240 3.960 0.184 0.000 0.279 330 G C 0.320 175.095 174.900 -0.209 0.000 0.918 330 G CA 0.841 45.898 45.100 -0.071 0.000 1.314 330 G HN 1.699 nan 8.290 nan 0.000 0.463 331 V N 2.305 122.120 119.914 -0.166 0.000 2.686 331 V HA 0.452 4.682 4.120 0.184 0.000 0.295 331 V C 1.089 177.096 176.094 -0.146 0.000 1.055 331 V CA -0.061 62.050 62.300 -0.315 0.000 1.050 331 V CB 1.472 33.161 31.823 -0.223 0.000 0.984 331 V HN 0.457 nan 8.190 nan 0.000 0.482 332 I N 4.541 124.955 120.570 -0.259 0.000 2.389 332 I HA 0.394 4.674 4.170 0.184 0.000 0.288 332 I C -1.046 174.988 176.117 -0.137 0.000 0.999 332 I CA -0.175 61.093 61.300 -0.055 0.000 1.129 332 I CB 1.431 39.402 38.000 -0.047 0.000 1.288 332 I HN 0.423 nan 8.210 nan 0.000 0.444 333 F N 7.631 127.651 119.950 0.116 0.000 2.303 333 F HA 0.361 4.999 4.527 0.185 0.000 0.368 333 F C -1.605 174.287 175.800 0.152 0.000 1.105 333 F CA -2.071 56.009 58.000 0.133 0.000 1.153 333 F CB 0.655 39.744 39.000 0.148 0.000 1.362 333 F HN 0.315 nan 8.300 nan 0.000 0.511 334 P HA -0.217 nan 4.420 nan 0.000 0.217 334 P C 1.255 178.674 177.300 0.197 0.000 1.151 334 P CA 1.497 64.704 63.100 0.179 0.000 0.849 334 P CB 0.328 32.105 31.700 0.129 0.000 0.787 335 E N -2.289 118.048 120.200 0.228 0.000 2.358 335 E HA -0.142 4.318 4.350 0.184 0.000 0.195 335 E C 1.703 178.458 176.600 0.258 0.000 1.010 335 E CA 0.859 57.382 56.400 0.205 0.000 0.856 335 E CB -0.514 29.295 29.700 0.181 0.000 0.795 335 E HN 0.489 nan 8.360 nan 0.000 0.504 336 H N 0.561 119.754 119.070 0.205 0.000 2.300 336 H HA 0.140 4.806 4.556 0.183 0.000 0.322 336 H C 0.271 175.770 175.328 0.285 0.000 1.088 336 H CA 1.267 57.447 56.048 0.220 0.000 1.532 336 H CB 0.471 30.320 29.762 0.145 0.000 1.488 336 H HN -0.095 nan 8.280 nan 0.000 0.607 337 V N -0.747 119.218 119.914 0.086 0.000 2.891 337 V HA 0.277 4.507 4.120 0.184 0.000 0.304 337 V C -0.530 175.633 176.094 0.114 0.000 1.171 337 V CA -0.962 61.356 62.300 0.030 0.000 0.943 337 V CB 1.752 33.553 31.823 -0.037 0.000 1.037 337 V HN 0.280 nan 8.190 nan 0.000 0.427 338 L N 4.180 125.434 121.223 0.052 0.000 2.511 338 L HA 0.683 5.133 4.340 0.184 0.000 0.239 338 L C 0.910 177.784 176.870 0.008 0.000 1.400 338 L CA 0.911 55.767 54.840 0.025 0.000 1.226 338 L CB -0.492 41.535 42.059 -0.052 0.000 1.475 338 L HN 1.088 nan 8.230 nan 0.000 0.428 339 G N 0.191 109.033 108.800 0.070 0.000 2.632 339 G HA2 0.281 4.351 3.960 0.184 0.000 0.292 339 G HA3 0.281 4.351 3.960 0.184 0.000 0.292 339 G C -1.431 173.553 174.900 0.140 0.000 1.465 339 G CA -0.939 44.207 45.100 0.077 0.000 0.824 339 G HN 0.209 nan 8.290 nan 0.000 0.509 340 R N 0.627 121.202 120.500 0.125 0.000 2.484 340 R HA 0.295 4.745 4.340 0.184 0.000 0.293 340 R C -1.247 175.180 176.300 0.212 0.000 1.023 340 R CA 0.149 56.335 56.100 0.143 0.000 1.037 340 R CB 0.545 30.904 30.300 0.099 0.000 0.951 340 R HN 0.363 nan 8.270 nan 0.000 0.418 341 D N 3.568 124.134 120.400 0.276 0.000 2.346 341 D HA 0.184 4.934 4.640 0.184 0.000 0.255 341 D C 0.822 177.268 176.300 0.244 0.000 1.276 341 D CA -0.300 53.875 54.000 0.292 0.000 0.941 341 D CB 1.254 42.303 40.800 0.416 0.000 1.199 341 D HN 0.725 nan 8.370 nan 0.000 0.537 342 G N 2.283 111.194 108.800 0.186 0.000 2.450 342 G HA2 -0.244 3.826 3.960 0.184 0.000 0.220 342 G HA3 -0.244 3.826 3.960 0.184 0.000 0.220 342 G C 1.387 176.354 174.900 0.112 0.000 1.130 342 G CA 1.086 46.276 45.100 0.149 0.000 0.760 342 G HN 0.558 nan 8.290 nan 0.000 0.557 343 A N 0.207 123.086 122.820 0.097 0.000 1.933 343 A HA 0.018 4.449 4.320 0.184 0.000 0.218 343 A C 2.293 179.822 177.584 -0.092 0.000 1.175 343 A CA 2.166 54.216 52.037 0.022 0.000 0.628 343 A CB -0.319 18.713 19.000 0.054 0.000 0.814 343 A HN 0.418 nan 8.150 nan 0.000 0.444 344 M N -0.182 119.313 119.600 -0.175 0.000 2.175 344 M HA -0.062 4.528 4.480 0.184 0.000 0.264 344 M C 1.936 178.018 176.300 -0.363 0.000 1.063 344 M CA 2.339 57.341 55.300 -0.497 0.000 1.119 344 M CB -0.846 31.259 32.600 -0.826 0.000 1.377 344 M HN 0.325 nan 8.290 nan 0.000 0.415 345 T N -0.218 114.356 114.554 0.033 0.000 2.708 345 T HA -0.108 4.352 4.350 0.184 0.000 0.266 345 T C 1.840 176.729 174.700 0.316 0.000 1.037 345 T CA 1.798 64.097 62.100 0.331 0.000 1.146 345 T CB -0.555 68.586 68.868 0.455 0.000 0.865 345 T HN 0.240 nan 8.240 nan 0.000 0.435 346 V N 1.746 121.837 119.914 0.296 0.000 2.343 346 V HA -0.182 4.048 4.120 0.184 0.000 0.247 346 V C 2.893 179.121 176.094 0.222 0.000 1.051 346 V CA 1.690 64.206 62.300 0.359 0.000 1.036 346 V CB -1.235 30.684 31.823 0.160 0.000 0.654 346 V HN 0.537 nan 8.190 nan 0.000 0.451 347 A N -0.027 122.827 122.820 0.056 0.000 1.908 347 A HA -0.284 4.146 4.320 0.184 0.000 0.218 347 A C 2.234 179.839 177.584 0.033 0.000 1.181 347 A CA 2.387 54.425 52.037 0.001 0.000 0.627 347 A CB -0.500 18.414 19.000 -0.142 0.000 0.818 347 A HN 0.461 nan 8.150 nan 0.000 0.445 348 K N -0.335 120.071 120.400 0.010 0.000 2.097 348 K HA -0.017 4.413 4.320 0.184 0.000 0.205 348 K C 1.671 178.339 176.600 0.113 0.000 1.050 348 K CA 1.593 57.916 56.287 0.060 0.000 0.938 348 K CB -0.559 32.017 32.500 0.127 0.000 0.718 348 K HN 0.193 nan 8.250 nan 0.000 0.442 349 V N -0.127 119.871 119.914 0.140 0.000 2.427 349 V HA -0.182 4.048 4.120 0.184 0.000 0.248 349 V C 2.176 178.385 176.094 0.192 0.000 1.051 349 V CA 1.465 63.818 62.300 0.089 0.000 1.048 349 V CB -0.189 31.613 31.823 -0.035 0.000 0.666 349 V HN 0.104 nan 8.190 nan 0.000 0.456 350 V N 0.108 120.192 119.914 0.284 0.000 2.343 350 V HA -0.297 3.933 4.120 0.184 0.000 0.247 350 V C 2.479 178.761 176.094 0.313 0.000 1.051 350 V CA 2.405 64.934 62.300 0.382 0.000 1.036 350 V CB -0.525 31.482 31.823 0.306 0.000 0.654 350 V HN 0.699 nan 8.190 nan 0.000 0.451 351 E N 0.078 120.393 120.200 0.191 0.000 2.051 351 E HA -0.213 4.248 4.350 0.184 0.000 0.192 351 E C 2.252 178.931 176.600 0.131 0.000 0.991 351 E CA 1.645 58.127 56.400 0.136 0.000 0.799 351 E CB -0.153 29.593 29.700 0.076 0.000 0.748 351 E HN 0.606 nan 8.360 nan 0.000 0.449 352 I N 0.541 121.184 120.570 0.122 0.000 2.163 352 I HA -0.254 4.026 4.170 0.184 0.000 0.243 352 I C 2.408 178.591 176.117 0.110 0.000 1.085 352 I CA 1.116 62.463 61.300 0.079 0.000 1.347 352 I CB -0.373 37.649 38.000 0.036 0.000 1.044 352 I HN 0.191 nan 8.210 nan 0.000 0.408 353 F N 1.908 121.884 119.950 0.043 0.000 2.102 353 F HA -0.245 4.393 4.527 0.184 0.000 0.298 353 F C 2.488 178.352 175.800 0.105 0.000 1.105 353 F CA 1.597 59.650 58.000 0.089 0.000 1.239 353 F CB -0.383 38.751 39.000 0.224 0.000 0.991 353 F HN -0.001 nan 8.300 nan 0.000 0.474 354 A N -0.096 122.844 122.820 0.201 0.000 2.019 354 A HA -0.189 4.241 4.320 0.184 0.000 0.219 354 A C 2.143 179.699 177.584 -0.047 0.000 1.164 354 A CA 1.799 53.871 52.037 0.059 0.000 0.644 354 A CB -0.620 18.481 19.000 0.167 0.000 0.805 354 A HN 0.526 nan 8.150 nan 0.000 0.449 355 K N -0.184 120.199 120.400 -0.028 0.000 2.356 355 K HA 0.005 4.435 4.320 0.184 0.000 0.195 355 K C 2.114 178.670 176.600 -0.073 0.000 1.037 355 K CA 0.843 57.108 56.287 -0.038 0.000 1.014 355 K CB 0.131 32.627 32.500 -0.007 0.000 0.815 355 K HN 0.622 nan 8.250 nan 0.000 0.507 356 S N -0.031 115.598 115.700 -0.119 0.000 2.414 356 S HA -0.003 4.577 4.470 0.184 0.000 0.227 356 S C 1.650 176.161 174.600 -0.147 0.000 1.022 356 S CA 0.783 58.908 58.200 -0.126 0.000 0.958 356 S CB -0.224 62.895 63.200 -0.136 0.000 0.797 356 S HN 0.360 nan 8.310 nan 0.000 0.493 357 G N 1.220 109.888 108.800 -0.219 0.000 2.153 357 G HA2 -0.253 3.817 3.960 0.184 0.000 0.252 357 G HA3 -0.253 3.817 3.960 0.184 0.000 0.252 357 G C -0.024 174.776 174.900 -0.166 0.000 0.994 357 G CA 0.717 45.709 45.100 -0.180 0.000 0.698 357 G HN 0.653 nan 8.290 nan 0.000 0.521 358 K N -0.749 119.522 120.400 -0.216 0.000 2.331 358 K HA 0.597 5.027 4.320 0.184 0.000 0.238 358 K C 0.185 176.755 176.600 -0.051 0.000 1.058 358 K CA -1.003 55.218 56.287 -0.110 0.000 0.871 358 K CB 1.412 33.867 32.500 -0.075 0.000 1.292 358 K HN 0.081 nan 8.250 nan 0.000 0.470 359 K N 0.618 121.071 120.400 0.088 0.000 2.118 359 K HA 0.150 4.580 4.320 0.184 0.000 0.267 359 K C 0.711 177.507 176.600 0.327 0.000 0.991 359 K CA -0.286 56.167 56.287 0.277 0.000 0.916 359 K CB 0.563 33.178 32.500 0.191 0.000 1.041 359 K HN 0.414 nan 8.250 nan 0.000 0.455 360 F N 2.203 122.367 119.950 0.356 0.000 2.091 360 F HA -0.323 4.314 4.527 0.183 0.000 0.299 360 F C 2.393 178.218 175.800 0.042 0.000 1.103 360 F CA 2.416 60.503 58.000 0.145 0.000 1.228 360 F CB -0.202 38.785 39.000 -0.022 0.000 0.984 360 F HN 0.686 nan 8.300 nan 0.000 0.477 361 S N -0.400 115.412 115.700 0.187 0.000 2.383 361 S HA -0.261 4.319 4.470 0.184 0.000 0.229 361 S C 1.792 176.377 174.600 -0.025 0.000 1.030 361 S CA 1.549 59.793 58.200 0.073 0.000 1.002 361 S CB -0.886 62.374 63.200 0.101 0.000 0.829 361 S HN 0.636 nan 8.310 nan 0.000 0.467 362 E N 1.577 121.770 120.200 -0.011 0.000 2.072 362 E HA -0.022 4.438 4.350 0.184 0.000 0.191 362 E C 2.164 178.703 176.600 -0.100 0.000 0.985 362 E CA 1.219 57.595 56.400 -0.040 0.000 0.801 362 E CB -0.484 29.207 29.700 -0.015 0.000 0.750 362 E HN 0.489 nan 8.360 nan 0.000 0.452 363 L N 0.913 122.040 121.223 -0.160 0.000 2.081 363 L HA -0.224 4.226 4.340 0.184 0.000 0.212 363 L C 2.411 179.127 176.870 -0.258 0.000 1.080 363 L CA 0.714 55.416 54.840 -0.230 0.000 0.754 363 L CB -0.393 41.455 42.059 -0.351 0.000 0.893 363 L HN 0.209 nan 8.230 nan 0.000 0.433 364 I N -0.364 120.024 120.570 -0.303 0.000 2.235 364 I HA -0.209 4.071 4.170 0.184 0.000 0.241 364 I C 2.097 178.136 176.117 -0.130 0.000 1.085 364 I CA 1.378 62.538 61.300 -0.233 0.000 1.378 364 I CB -1.161 36.712 38.000 -0.212 0.000 1.076 364 I HN 0.265 nan 8.210 nan 0.000 0.415 365 D N 0.875 121.216 120.400 -0.097 0.000 2.263 365 D HA -0.165 4.585 4.640 0.184 0.000 0.208 365 D C 1.874 178.134 176.300 -0.066 0.000 0.971 365 D CA 0.812 54.773 54.000 -0.067 0.000 0.867 365 D CB -0.098 40.677 40.800 -0.042 0.000 0.929 365 D HN 0.470 nan 8.370 nan 0.000 0.492 366 E N -0.114 120.041 120.200 -0.074 0.000 2.482 366 E HA 0.029 4.489 4.350 0.184 0.000 0.196 366 E C 0.458 177.021 176.600 -0.063 0.000 1.047 366 E CA -0.073 56.288 56.400 -0.064 0.000 0.869 366 E CB 0.273 29.934 29.700 -0.065 0.000 0.836 366 E HN 0.265 nan 8.360 nan 0.000 0.520 367 L N 1.834 123.016 121.223 -0.069 0.000 2.417 367 L HA 0.188 4.639 4.340 0.184 0.000 0.268 367 L C -2.042 174.807 176.870 -0.036 0.000 1.158 367 L CA -2.124 52.686 54.840 -0.050 0.000 0.819 367 L CB -0.076 41.951 42.059 -0.054 0.000 1.112 367 L HN -0.228 nan 8.230 nan 0.000 0.458 368 P HA -0.067 nan 4.420 nan 0.000 0.261 368 P C -0.671 176.594 177.300 -0.059 0.000 1.173 368 P CA 0.305 63.384 63.100 -0.035 0.000 0.760 368 P CB 0.278 32.010 31.700 0.052 0.000 0.783 369 K N 3.535 123.822 120.400 -0.189 0.000 2.205 369 K HA 0.330 4.761 4.320 0.184 0.000 0.279 369 K C -0.841 175.509 176.600 -0.416 0.000 1.027 369 K CA -0.248 55.899 56.287 -0.233 0.000 0.932 369 K CB 0.269 32.641 32.500 -0.212 0.000 1.032 369 K HN 0.384 nan 8.250 nan 0.000 0.466 370 Y N 1.651 121.821 120.300 -0.216 0.000 2.562 370 Y HA 0.340 5.001 4.550 0.184 0.000 0.345 370 Y C -0.936 174.782 175.900 -0.305 0.000 1.045 370 Y CA -0.774 57.258 58.100 -0.113 0.000 1.028 370 Y CB 1.682 40.129 38.460 -0.021 0.000 1.297 370 Y HN 0.389 nan 8.280 nan 0.000 0.463 371 Y N 1.786 122.150 120.300 0.107 0.000 2.425 371 Y HA 0.556 5.214 4.550 0.179 0.000 0.344 371 Y C -0.597 175.290 175.900 -0.022 0.000 0.969 371 Y CA -1.151 56.962 58.100 0.021 0.000 1.052 371 Y CB 2.038 40.476 38.460 -0.037 0.000 1.215 371 Y HN 0.385 nan 8.280 nan 0.000 0.451 372 Q N 3.029 122.889 119.800 0.100 0.000 2.421 372 Q HA 0.766 5.216 4.340 0.184 0.000 0.280 372 Q C -1.622 174.377 176.000 -0.002 0.000 1.085 372 Q CA -0.831 54.976 55.803 0.006 0.000 0.807 372 Q CB 3.061 31.808 28.738 0.015 0.000 1.405 372 Q HN 0.793 nan 8.270 nan 0.000 0.419 373 I N 0.171 120.711 120.570 -0.050 0.000 2.828 373 I HA 0.553 4.833 4.170 0.184 0.000 0.302 373 I C -0.685 175.338 176.117 -0.157 0.000 1.101 373 I CA -0.950 60.304 61.300 -0.077 0.000 1.031 373 I CB 2.575 40.535 38.000 -0.066 0.000 1.231 373 I HN 0.454 nan 8.210 nan 0.000 0.427 374 K N 2.210 122.471 120.400 -0.231 0.000 2.435 374 K HA 0.839 5.269 4.320 0.184 0.000 0.251 374 K C -1.321 175.109 176.600 -0.284 0.000 0.954 374 K CA -0.766 55.251 56.287 -0.450 0.000 0.820 374 K CB 2.699 34.785 32.500 -0.690 0.000 1.292 374 K HN 0.575 nan 8.250 nan 0.000 0.436 375 T N 1.186 115.576 114.554 -0.273 0.000 2.889 375 T HA 0.366 4.826 4.350 0.184 0.000 0.315 375 T C -1.823 172.835 174.700 -0.069 0.000 1.291 375 T CA -1.145 60.882 62.100 -0.122 0.000 1.028 375 T CB 1.556 70.391 68.868 -0.055 0.000 1.235 375 T HN 0.650 nan 8.240 nan 0.000 0.491 376 K N 1.418 121.805 120.400 -0.021 0.000 2.471 376 K HA 0.782 5.212 4.320 0.184 0.000 0.252 376 K C -1.171 175.451 176.600 0.037 0.000 0.938 376 K CA -1.213 55.088 56.287 0.023 0.000 0.796 376 K CB 1.926 34.441 32.500 0.025 0.000 1.161 376 K HN 0.207 nan 8.250 nan 0.000 0.425 377 R N 2.154 122.686 120.500 0.053 0.000 2.534 377 R HA 0.224 4.674 4.340 0.184 0.000 0.301 377 R C -0.744 175.612 176.300 0.092 0.000 0.961 377 R CA -0.886 55.256 56.100 0.070 0.000 0.871 377 R CB 1.142 31.479 30.300 0.062 0.000 1.170 377 R HN 0.716 nan 8.270 nan 0.000 0.446 378 H N 2.901 121.978 119.070 0.011 0.000 2.929 378 H HA 0.230 4.894 4.556 0.181 0.000 0.317 378 H C -1.035 174.295 175.328 0.003 0.000 1.031 378 H CA 0.285 56.337 56.048 0.007 0.000 1.466 378 H CB 0.452 30.218 29.762 0.006 0.000 1.482 378 H HN 0.139 nan 8.280 nan 0.000 0.561 379 V N 6.868 126.791 119.914 0.016 0.000 2.686 379 V HA 0.200 4.430 4.120 0.184 0.000 0.306 379 V C -0.124 175.954 176.094 -0.026 0.000 1.065 379 V CA -0.832 61.514 62.300 0.078 0.000 0.894 379 V CB 2.039 33.868 31.823 0.009 0.000 1.004 379 V HN 0.907 nan 8.190 nan 0.000 0.424 380 E N 3.096 123.346 120.200 0.083 0.000 2.390 380 E HA 0.876 5.337 4.350 0.184 0.000 0.249 380 E C 0.495 177.111 176.600 0.026 0.000 0.981 380 E CA -0.197 56.233 56.400 0.051 0.000 0.860 380 E CB 1.865 31.645 29.700 0.134 0.000 1.278 380 E HN 1.186 nan 8.360 nan 0.000 0.416 381 G N 0.889 109.703 108.800 0.023 0.000 2.525 381 G HA2 -0.297 3.773 3.960 0.184 0.000 0.248 381 G HA3 -0.297 3.773 3.960 0.184 0.000 0.248 381 G C -0.314 174.594 174.900 0.013 0.000 1.238 381 G CA 0.102 45.215 45.100 0.022 0.000 0.926 381 G HN 0.715 nan 8.290 nan 0.000 0.574 382 D N 1.301 121.715 120.400 0.022 0.000 2.982 382 D HA 0.085 4.835 4.640 0.184 0.000 0.238 382 D C 2.002 178.310 176.300 0.013 0.000 1.168 382 D CA 0.264 54.285 54.000 0.036 0.000 0.947 382 D CB -0.361 40.467 40.800 0.047 0.000 1.147 382 D HN 0.562 nan 8.370 nan 0.000 0.450 383 R N 0.285 120.755 120.500 -0.050 0.000 2.198 383 R HA -0.241 4.210 4.340 0.184 0.000 0.258 383 R C 1.217 177.429 176.300 -0.148 0.000 1.173 383 R CA 1.493 57.516 56.100 -0.127 0.000 0.991 383 R CB -0.121 30.041 30.300 -0.231 0.000 0.879 383 R HN 0.449 nan 8.270 nan 0.000 0.460 384 H N -0.627 118.451 119.070 0.013 0.000 2.372 384 H HA 0.040 4.708 4.556 0.187 0.000 0.301 384 H C 2.001 177.338 175.328 0.015 0.000 1.065 384 H CA 1.348 57.404 56.048 0.012 0.000 1.364 384 H CB -0.222 29.544 29.762 0.008 0.000 1.406 384 H HN 0.419 nan 8.280 nan 0.000 0.521 385 A N 1.444 124.342 122.820 0.130 0.000 2.019 385 A HA -0.100 4.330 4.320 0.184 0.000 0.219 385 A C 2.350 179.968 177.584 0.058 0.000 1.164 385 A CA 0.810 52.894 52.037 0.079 0.000 0.644 385 A CB -0.467 18.569 19.000 0.060 0.000 0.805 385 A HN 0.171 nan 8.150 nan 0.000 0.449 386 I N -0.089 120.509 120.570 0.047 0.000 2.226 386 I HA -0.170 4.110 4.170 0.184 0.000 0.245 386 I C 2.440 178.585 176.117 0.046 0.000 1.100 386 I CA 1.190 62.513 61.300 0.038 0.000 1.374 386 I CB -1.293 36.721 38.000 0.024 0.000 1.057 386 I HN 0.157 nan 8.210 nan 0.000 0.413 387 V N 1.453 121.399 119.914 0.053 0.000 2.515 387 V HA -0.215 4.015 4.120 0.184 0.000 0.250 387 V C 2.230 178.359 176.094 0.058 0.000 1.058 387 V CA 1.395 63.732 62.300 0.061 0.000 1.064 387 V CB -0.824 31.045 31.823 0.076 0.000 0.675 387 V HN 0.437 nan 8.190 nan 0.000 0.461 388 N N 0.554 119.289 118.700 0.058 0.000 2.166 388 N HA -0.151 4.699 4.740 0.184 0.000 0.186 388 N C 1.816 177.350 175.510 0.039 0.000 1.019 388 N CA 1.261 54.338 53.050 0.045 0.000 0.856 388 N CB -0.176 38.336 38.487 0.042 0.000 0.993 388 N HN 0.560 nan 8.380 nan 0.000 0.426 389 K N 0.674 121.099 120.400 0.041 0.000 2.057 389 K HA 0.002 4.432 4.320 0.184 0.000 0.206 389 K C 2.084 178.711 176.600 0.045 0.000 1.050 389 K CA 0.694 57.004 56.287 0.038 0.000 0.935 389 K CB -0.156 32.367 32.500 0.037 0.000 0.715 389 K HN -0.064 nan 8.250 nan 0.000 0.439 390 V N 1.716 121.662 119.914 0.053 0.000 2.392 390 V HA -0.286 3.944 4.120 0.184 0.000 0.249 390 V C 2.380 178.515 176.094 0.069 0.000 1.059 390 V CA 2.067 64.407 62.300 0.067 0.000 1.051 390 V CB -0.762 31.105 31.823 0.073 0.000 0.658 390 V HN 0.369 nan 8.190 nan 0.000 0.455 391 A N -0.288 122.564 122.820 0.055 0.000 1.873 391 A HA -0.212 4.218 4.320 0.184 0.000 0.215 391 A C 2.170 179.779 177.584 0.042 0.000 1.186 391 A CA 1.719 53.784 52.037 0.046 0.000 0.616 391 A CB -0.454 18.565 19.000 0.031 0.000 0.823 391 A HN 0.602 nan 8.150 nan 0.000 0.442 392 E N -0.468 119.752 120.200 0.034 0.000 2.033 392 E HA -0.257 4.204 4.350 0.184 0.000 0.199 392 E C 2.145 178.760 176.600 0.025 0.000 1.011 392 E CA 1.761 58.176 56.400 0.024 0.000 0.815 392 E CB -0.368 29.344 29.700 0.020 0.000 0.755 392 E HN 0.642 nan 8.360 nan 0.000 0.451 393 M N 0.616 120.236 119.600 0.034 0.000 2.082 393 M HA -0.254 4.336 4.480 0.184 0.000 0.258 393 M C 2.596 178.918 176.300 0.036 0.000 1.071 393 M CA 1.793 57.112 55.300 0.032 0.000 1.103 393 M CB -0.511 32.118 32.600 0.048 0.000 1.307 393 M HN 0.176 nan 8.290 nan 0.000 0.409 394 A N 0.539 123.416 122.820 0.095 0.000 1.903 394 A HA -0.245 4.185 4.320 0.184 0.000 0.219 394 A C 2.123 179.759 177.584 0.087 0.000 1.191 394 A CA 2.210 54.361 52.037 0.191 0.000 0.638 394 A CB -0.824 18.316 19.000 0.233 0.000 0.823 394 A HN 0.498 nan 8.150 nan 0.000 0.451 395 R N -0.724 119.806 120.500 0.049 0.000 2.073 395 R HA -0.112 4.338 4.340 0.184 0.000 0.234 395 R C 2.062 178.344 176.300 -0.030 0.000 1.134 395 R CA 1.323 57.430 56.100 0.013 0.000 0.952 395 R CB -0.394 29.911 30.300 0.008 0.000 0.850 395 R HN 0.505 nan 8.270 nan 0.000 0.433 396 E N 0.797 120.979 120.200 -0.031 0.000 2.160 396 E HA -0.186 4.274 4.350 0.184 0.000 0.195 396 E C 1.642 178.186 176.600 -0.092 0.000 0.991 396 E CA 1.214 57.586 56.400 -0.046 0.000 0.810 396 E CB -0.143 29.540 29.700 -0.029 0.000 0.742 396 E HN 0.342 nan 8.360 nan 0.000 0.466 397 R N -0.467 119.938 120.500 -0.157 0.000 2.320 397 R HA 0.139 4.589 4.340 0.184 0.000 0.211 397 R C 1.060 177.125 176.300 -0.393 0.000 0.931 397 R CA 0.516 56.444 56.100 -0.287 0.000 1.071 397 R CB 0.235 30.302 30.300 -0.387 0.000 1.025 397 R HN 0.244 nan 8.270 nan 0.000 0.495 398 G N -0.043 108.616 108.800 -0.234 0.000 2.157 398 G HA2 -0.312 3.759 3.960 0.184 0.000 0.248 398 G HA3 -0.312 3.759 3.960 0.184 0.000 0.248 398 G C -0.068 174.793 174.900 -0.065 0.000 0.979 398 G CA -0.390 44.620 45.100 -0.150 0.000 0.650 398 G HN 0.393 nan 8.290 nan 0.000 0.529 399 Y N 0.886 121.154 120.300 -0.054 0.000 2.309 399 Y HA 0.442 5.105 4.550 0.189 0.000 0.327 399 Y C 1.160 176.976 175.900 -0.140 0.000 1.172 399 Y CA -0.365 57.660 58.100 -0.125 0.000 1.280 399 Y CB 1.162 39.545 38.460 -0.128 0.000 1.234 399 Y HN 0.039 nan 8.280 nan 0.000 0.512 400 T N 3.929 118.465 114.554 -0.029 0.000 2.737 400 T HA 0.292 4.752 4.350 0.184 0.000 0.296 400 T C -0.355 174.281 174.700 -0.108 0.000 0.922 400 T CA -0.421 61.632 62.100 -0.077 0.000 1.079 400 T CB -0.023 68.777 68.868 -0.114 0.000 0.892 400 T HN 0.244 nan 8.240 nan 0.000 0.514 401 V N 4.229 124.110 119.914 -0.056 0.000 2.459 401 V HA 0.381 4.611 4.120 0.184 0.000 0.295 401 V C 0.044 176.106 176.094 -0.054 0.000 1.029 401 V CA -0.975 61.292 62.300 -0.053 0.000 0.874 401 V CB 1.961 33.777 31.823 -0.012 0.000 0.985 401 V HN 0.804 nan 8.190 nan 0.000 0.438 402 D N 3.203 123.562 120.400 -0.068 0.000 2.349 402 D HA 0.214 4.964 4.640 0.184 0.000 0.232 402 D C 0.511 176.774 176.300 -0.062 0.000 1.071 402 D CA -0.226 53.730 54.000 -0.073 0.000 0.832 402 D CB 2.032 42.770 40.800 -0.103 0.000 1.086 402 D HN 0.701 nan 8.370 nan 0.000 0.504 403 T N 0.338 114.863 114.554 -0.048 0.000 3.264 403 T HA 0.086 4.546 4.350 0.184 0.000 0.257 403 T C 1.428 176.100 174.700 -0.046 0.000 0.976 403 T CA -0.353 61.725 62.100 -0.038 0.000 0.908 403 T CB 0.211 69.066 68.868 -0.022 0.000 1.082 403 T HN 0.187 nan 8.240 nan 0.000 0.567 404 T N 1.976 116.492 114.554 -0.063 0.000 2.720 404 T HA -0.088 4.372 4.350 0.184 0.000 0.268 404 T C 0.653 175.314 174.700 -0.064 0.000 1.037 404 T CA 1.472 63.533 62.100 -0.066 0.000 1.144 404 T CB -0.163 68.654 68.868 -0.084 0.000 0.864 404 T HN 0.538 nan 8.240 nan 0.000 0.444 405 D N -0.120 120.239 120.400 -0.069 0.000 2.527 405 D HA 0.423 5.173 4.640 0.184 0.000 0.242 405 D C 0.208 176.482 176.300 -0.043 0.000 1.285 405 D CA 0.700 54.665 54.000 -0.058 0.000 0.886 405 D CB 0.287 41.041 40.800 -0.078 0.000 1.402 405 D HN 0.413 nan 8.370 nan 0.000 0.528 406 G N 1.593 110.386 108.800 -0.012 0.000 2.548 406 G HA2 0.273 4.343 3.960 0.184 0.000 0.208 406 G HA3 0.273 4.343 3.960 0.184 0.000 0.208 406 G C -0.703 174.201 174.900 0.006 0.000 1.308 406 G CA -0.291 44.819 45.100 0.016 0.000 0.924 406 G HN 0.913 nan 8.290 nan 0.000 0.540 407 A N 0.121 122.956 122.820 0.025 0.000 2.316 407 A HA 0.727 5.157 4.320 0.184 0.000 0.324 407 A C 0.144 177.744 177.584 0.027 0.000 1.375 407 A CA 0.275 52.327 52.037 0.025 0.000 0.882 407 A CB 0.700 19.728 19.000 0.048 0.000 1.152 407 A HN 0.862 nan 8.150 nan 0.000 0.512 408 K N 4.330 124.723 120.400 -0.012 0.000 2.347 408 K HA 0.466 4.897 4.320 0.184 0.000 0.262 408 K C -0.988 175.592 176.600 -0.034 0.000 1.052 408 K CA -0.411 55.869 56.287 -0.011 0.000 0.946 408 K CB 0.368 32.799 32.500 -0.115 0.000 1.220 408 K HN 0.725 nan 8.250 nan 0.000 0.450 409 I N 5.987 126.546 120.570 -0.018 0.000 2.421 409 I HA 0.063 4.343 4.170 0.184 0.000 0.291 409 I C 0.191 176.136 176.117 -0.287 0.000 1.089 409 I CA -0.352 60.824 61.300 -0.205 0.000 1.354 409 I CB 0.385 38.218 38.000 -0.278 0.000 1.413 409 I HN 0.376 nan 8.210 nan 0.000 0.513 410 I N 7.526 127.878 120.570 -0.364 0.000 2.325 410 I HA 0.329 4.609 4.170 0.184 0.000 0.291 410 I C 0.009 175.825 176.117 -0.502 0.000 1.019 410 I CA -0.023 61.120 61.300 -0.261 0.000 1.302 410 I CB 0.239 38.159 38.000 -0.133 0.000 1.401 410 I HN 0.351 nan 8.210 nan 0.000 0.485 411 F N 3.590 123.498 119.950 -0.071 0.000 2.631 411 F HA 0.309 4.937 4.527 0.169 0.000 0.350 411 F C 1.689 177.524 175.800 0.057 0.000 1.080 411 F CA -0.690 57.265 58.000 -0.074 0.000 1.026 411 F CB 0.848 39.694 39.000 -0.257 0.000 1.347 411 F HN 0.525 nan 8.300 nan 0.000 0.501 412 E N -0.285 120.099 120.200 0.307 0.000 2.076 412 E HA -0.157 4.304 4.350 0.184 0.000 0.190 412 E C 1.176 177.930 176.600 0.256 0.000 0.979 412 E CA 1.392 57.925 56.400 0.222 0.000 0.807 412 E CB -0.239 29.567 29.700 0.176 0.000 0.761 412 E HN 0.683 nan 8.360 nan 0.000 0.454 413 D N 1.165 121.743 120.400 0.298 0.000 2.234 413 D HA -0.010 4.740 4.640 0.184 0.000 0.205 413 D C 0.875 177.400 176.300 0.374 0.000 0.962 413 D CA 1.440 55.607 54.000 0.279 0.000 0.855 413 D CB 0.550 41.477 40.800 0.212 0.000 0.951 413 D HN 0.263 nan 8.370 nan 0.000 0.500 414 G N -1.058 108.015 108.800 0.455 0.000 2.562 414 G HA2 0.407 4.477 3.960 0.184 0.000 0.190 414 G HA3 0.407 4.477 3.960 0.184 0.000 0.190 414 G C -1.551 173.593 174.900 0.406 0.000 1.196 414 G CA -0.116 45.212 45.100 0.379 0.000 0.986 414 G HN 0.191 nan 8.290 nan 0.000 0.512 415 W N -1.656 119.800 121.300 0.261 0.000 2.929 415 W HA 0.620 5.366 4.660 0.142 0.000 0.363 415 W C -1.963 174.655 176.519 0.165 0.000 1.168 415 W CA -0.904 56.535 57.345 0.156 0.000 1.163 415 W CB 0.755 30.257 29.460 0.070 0.000 1.455 415 W HN 0.787 nan 8.180 nan 0.000 0.568 416 V N 2.127 122.359 119.914 0.530 0.000 2.623 416 V HA 0.517 4.747 4.120 0.184 0.000 0.304 416 V C -1.028 175.343 176.094 0.462 0.000 1.054 416 V CA -0.666 61.889 62.300 0.425 0.000 0.882 416 V CB 1.606 33.583 31.823 0.256 0.000 1.002 416 V HN 0.449 nan 8.190 nan 0.000 0.424 417 L N 5.505 127.039 121.223 0.518 0.000 2.333 417 L HA 0.804 5.254 4.340 0.184 0.000 0.280 417 L C -0.706 176.324 176.870 0.267 0.000 1.004 417 L CA -0.141 54.893 54.840 0.325 0.000 0.820 417 L CB 1.926 44.144 42.059 0.265 0.000 1.247 417 L HN 0.487 nan 8.230 nan 0.000 0.416 418 V N 6.090 126.104 119.914 0.167 0.000 2.284 418 V HA 0.550 4.780 4.120 0.184 0.000 0.274 418 V C -0.162 175.994 176.094 0.102 0.000 1.023 418 V CA -0.545 61.844 62.300 0.147 0.000 0.808 418 V CB 0.911 32.805 31.823 0.119 0.000 1.035 418 V HN 0.814 nan 8.190 nan 0.000 0.445 419 R N 3.725 124.287 120.500 0.104 0.000 2.599 419 R HA 0.830 5.280 4.340 0.184 0.000 0.295 419 R C -0.486 175.854 176.300 0.067 0.000 0.963 419 R CA -0.476 55.663 56.100 0.065 0.000 0.883 419 R CB 1.978 32.282 30.300 0.006 0.000 1.171 419 R HN 0.649 nan 8.270 nan 0.000 0.450 420 A N 2.958 125.813 122.820 0.057 0.000 2.289 420 A HA 0.271 4.701 4.320 0.184 0.000 0.298 420 A C 0.022 177.617 177.584 0.018 0.000 1.208 420 A CA -0.339 51.679 52.037 -0.031 0.000 0.845 420 A CB 1.160 20.011 19.000 -0.247 0.000 1.125 420 A HN 0.778 nan 8.150 nan 0.000 0.517 421 S N 1.631 117.328 115.700 -0.005 0.000 2.563 421 S HA 0.253 4.833 4.470 0.184 0.000 0.284 421 S C 1.428 176.063 174.600 0.058 0.000 1.331 421 S CA 0.376 58.594 58.200 0.029 0.000 1.047 421 S CB 0.481 63.688 63.200 0.012 0.000 0.859 421 S HN 1.182 nan 8.310 nan 0.000 0.514 422 G N 2.541 111.398 108.800 0.095 0.000 3.042 422 G HA2 0.176 4.246 3.960 0.184 0.000 0.212 422 G HA3 0.176 4.246 3.960 0.184 0.000 0.212 422 G C 0.824 175.776 174.900 0.087 0.000 1.166 422 G CA 0.516 45.697 45.100 0.134 0.000 0.767 422 G HN 0.715 nan 8.290 nan 0.000 0.546 423 T N -0.373 114.211 114.554 0.050 0.000 3.321 423 T HA 0.193 4.653 4.350 0.184 0.000 0.251 423 T C 0.275 174.979 174.700 0.007 0.000 0.999 423 T CA -0.149 61.972 62.100 0.034 0.000 1.186 423 T CB 0.493 69.381 68.868 0.034 0.000 1.163 423 T HN 0.111 nan 8.240 nan 0.000 0.399 424 E N 2.116 122.312 120.200 -0.007 0.000 2.313 424 E HA 0.305 4.766 4.350 0.184 0.000 0.272 424 E C -2.526 174.019 176.600 -0.092 0.000 1.038 424 E CA -2.399 53.977 56.400 -0.039 0.000 0.863 424 E CB 0.743 30.427 29.700 -0.026 0.000 1.060 424 E HN 0.058 nan 8.360 nan 0.000 0.402 425 P HA 0.050 nan 4.420 nan 0.000 0.237 425 P C -0.858 176.252 177.300 -0.317 0.000 1.701 425 P CA 0.633 63.567 63.100 -0.276 0.000 0.955 425 P CB -0.179 31.270 31.700 -0.418 0.000 1.937 426 I N -0.097 120.373 120.570 -0.166 0.000 2.846 426 I HA 0.449 4.729 4.170 0.184 0.000 0.307 426 I C 0.401 176.487 176.117 -0.052 0.000 1.053 426 I CA -1.049 60.197 61.300 -0.091 0.000 1.050 426 I CB 2.812 40.794 38.000 -0.029 0.000 1.239 426 I HN -0.143 nan 8.210 nan 0.000 0.439 427 I N 3.608 124.177 120.570 -0.000 0.000 2.933 427 I HA 0.306 4.586 4.170 0.184 0.000 0.306 427 I C -0.023 176.149 176.117 0.091 0.000 1.516 427 I CA -0.374 60.942 61.300 0.026 0.000 0.819 427 I CB -0.187 37.818 38.000 0.009 0.000 2.085 427 I HN 0.588 nan 8.210 nan 0.000 0.621 428 R N 2.925 123.511 120.500 0.142 0.000 2.655 428 R HA 0.153 4.603 4.340 0.184 0.000 0.266 428 R C -0.605 175.874 176.300 0.299 0.000 0.981 428 R CA 0.850 57.095 56.100 0.241 0.000 1.098 428 R CB 0.341 30.923 30.300 0.470 0.000 0.928 428 R HN 0.454 nan 8.270 nan 0.000 0.425 429 I N 2.862 123.585 120.570 0.255 0.000 2.468 429 I HA 0.273 4.553 4.170 0.184 0.000 0.284 429 I C -0.961 175.302 176.117 0.243 0.000 1.038 429 I CA -0.517 60.942 61.300 0.264 0.000 1.083 429 I CB 0.969 39.046 38.000 0.128 0.000 1.223 429 I HN 0.293 nan 8.210 nan 0.000 0.443 430 F N 3.827 123.875 119.950 0.163 0.000 2.480 430 F HA 0.652 5.223 4.527 0.073 0.000 0.329 430 F C 0.479 176.361 175.800 0.137 0.000 1.091 430 F CA -0.729 57.379 58.000 0.180 0.000 0.972 430 F CB 2.235 41.423 39.000 0.312 0.000 1.150 430 F HN 0.403 nan 8.300 nan 0.000 0.467 431 S N 1.360 117.096 115.700 0.060 0.000 2.564 431 S HA 0.783 5.363 4.470 0.184 0.000 0.274 431 S C -1.305 172.993 174.600 -0.504 0.000 1.124 431 S CA -0.755 57.314 58.200 -0.220 0.000 0.869 431 S CB 2.602 65.784 63.200 -0.031 0.000 1.105 431 S HN 0.757 nan 8.310 nan 0.000 0.472 432 E N 0.582 120.307 120.200 -0.793 0.000 2.372 432 E HA 0.695 5.155 4.350 0.184 0.000 0.279 432 E C -1.283 175.171 176.600 -0.244 0.000 0.946 432 E CA -0.942 55.116 56.400 -0.571 0.000 0.769 432 E CB 1.875 31.073 29.700 -0.837 0.000 1.230 432 E HN 1.182 nan 8.360 nan 0.000 0.442 433 A N 2.840 125.673 122.820 0.021 0.000 2.557 433 A HA 0.433 4.863 4.320 0.184 0.000 0.292 433 A C -0.684 177.028 177.584 0.212 0.000 1.139 433 A CA -0.680 51.420 52.037 0.104 0.000 0.665 433 A CB 1.427 20.334 19.000 -0.156 0.000 1.285 433 A HN 0.581 nan 8.150 nan 0.000 0.433 434 K N 0.346 120.799 120.400 0.088 0.000 2.417 434 K HA 0.198 4.628 4.320 0.184 0.000 0.196 434 K C 0.060 176.708 176.600 0.080 0.000 1.023 434 K CA 0.980 57.290 56.287 0.038 0.000 1.122 434 K CB 0.098 32.533 32.500 -0.108 0.000 0.850 434 K HN 0.718 nan 8.250 nan 0.000 0.521 435 S N -1.222 114.395 115.700 -0.138 0.000 2.537 435 S HA 0.313 4.893 4.470 0.184 0.000 0.270 435 S C 0.264 174.481 174.600 -0.639 0.000 1.142 435 S CA -1.038 56.820 58.200 -0.571 0.000 0.870 435 S CB 2.039 65.023 63.200 -0.360 0.000 1.112 435 S HN -0.058 nan 8.310 nan 0.000 0.466 436 K N 0.639 120.518 120.400 -0.868 0.000 2.103 436 K HA -0.135 4.295 4.320 0.184 0.000 0.207 436 K C 1.359 177.767 176.600 -0.320 0.000 1.048 436 K CA 1.816 57.819 56.287 -0.474 0.000 0.930 436 K CB -0.208 32.066 32.500 -0.377 0.000 0.716 436 K HN 0.586 nan 8.250 nan 0.000 0.444 437 E N 1.026 121.030 120.200 -0.326 0.000 2.017 437 E HA -0.146 4.314 4.350 0.184 0.000 0.193 437 E C 1.859 178.252 176.600 -0.345 0.000 0.997 437 E CA 1.235 57.470 56.400 -0.274 0.000 0.804 437 E CB -0.024 29.532 29.700 -0.240 0.000 0.757 437 E HN 0.025 nan 8.360 nan 0.000 0.448 438 K N 0.278 120.412 120.400 -0.443 0.000 2.063 438 K HA -0.055 4.375 4.320 0.184 0.000 0.208 438 K C 2.039 178.134 176.600 -0.843 0.000 1.048 438 K CA 1.220 57.054 56.287 -0.754 0.000 0.928 438 K CB -0.598 31.441 32.500 -0.769 0.000 0.713 438 K HN 0.168 nan 8.250 nan 0.000 0.442 439 A N 1.162 123.697 122.820 -0.475 0.000 1.883 439 A HA -0.256 4.174 4.320 0.184 0.000 0.217 439 A C 2.275 179.732 177.584 -0.211 0.000 1.186 439 A CA 1.992 53.862 52.037 -0.279 0.000 0.624 439 A CB -0.505 18.410 19.000 -0.141 0.000 0.822 439 A HN 0.301 nan 8.150 nan 0.000 0.444 440 Q N 0.028 119.701 119.800 -0.210 0.000 2.050 440 Q HA -0.176 4.274 4.340 0.184 0.000 0.202 440 Q C 1.882 177.805 176.000 -0.129 0.000 0.980 440 Q CA 2.292 58.010 55.803 -0.141 0.000 0.840 440 Q CB -0.398 28.259 28.738 -0.135 0.000 0.898 440 Q HN 0.763 nan 8.270 nan 0.000 0.424 441 E N -0.936 119.137 120.200 -0.210 0.000 2.049 441 E HA -0.232 4.228 4.350 0.184 0.000 0.198 441 E C 2.085 178.671 176.600 -0.023 0.000 1.007 441 E CA 1.611 57.917 56.400 -0.158 0.000 0.809 441 E CB -0.429 29.103 29.700 -0.280 0.000 0.749 441 E HN 0.558 nan 8.360 nan 0.000 0.450 442 Y N 0.763 120.942 120.300 -0.203 0.000 2.165 442 Y HA -0.233 4.421 4.550 0.174 0.000 0.286 442 Y C 2.600 178.469 175.900 -0.052 0.000 1.155 442 Y CA 0.139 58.131 58.100 -0.180 0.000 1.164 442 Y CB -0.138 38.178 38.460 -0.240 0.000 0.978 442 Y HN 0.128 nan 8.280 nan 0.000 0.513 443 L N 0.448 121.729 121.223 0.097 0.000 1.989 443 L HA -0.295 4.155 4.340 0.184 0.000 0.211 443 L C 1.949 178.857 176.870 0.064 0.000 1.071 443 L CA 1.532 56.409 54.840 0.063 0.000 0.749 443 L CB -0.441 41.620 42.059 0.004 0.000 0.890 443 L HN 0.329 nan 8.230 nan 0.000 0.431 444 N N 0.084 118.809 118.700 0.041 0.000 2.166 444 N HA -0.219 4.632 4.740 0.184 0.000 0.186 444 N C 1.846 177.403 175.510 0.078 0.000 1.019 444 N CA 1.110 54.187 53.050 0.044 0.000 0.856 444 N CB -0.541 37.959 38.487 0.022 0.000 0.993 444 N HN 0.312 nan 8.380 nan 0.000 0.426 445 L N 1.376 122.662 121.223 0.104 0.000 2.043 445 L HA -0.108 4.342 4.340 0.184 0.000 0.212 445 L C 2.043 178.994 176.870 0.135 0.000 1.075 445 L CA 1.909 56.833 54.840 0.140 0.000 0.752 445 L CB -1.491 40.664 42.059 0.160 0.000 0.891 445 L HN 0.133 nan 8.230 nan 0.000 0.432 446 G N -0.009 108.866 108.800 0.126 0.000 2.404 446 G HA2 -0.233 3.838 3.960 0.184 0.000 0.215 446 G HA3 -0.233 3.838 3.960 0.184 0.000 0.215 446 G C 1.684 176.646 174.900 0.103 0.000 1.174 446 G CA 0.883 46.056 45.100 0.123 0.000 0.780 446 G HN 0.448 nan 8.290 nan 0.000 0.537 447 I N 0.627 121.248 120.570 0.086 0.000 2.208 447 I HA -0.207 4.073 4.170 0.184 0.000 0.245 447 I C 2.637 178.796 176.117 0.069 0.000 1.097 447 I CA 1.632 62.973 61.300 0.069 0.000 1.363 447 I CB -0.317 37.713 38.000 0.051 0.000 1.051 447 I HN 0.326 nan 8.210 nan 0.000 0.413 448 E N 1.625 121.871 120.200 0.077 0.000 2.033 448 E HA -0.250 4.211 4.350 0.184 0.000 0.199 448 E C 2.367 179.016 176.600 0.082 0.000 1.011 448 E CA 1.615 58.061 56.400 0.077 0.000 0.815 448 E CB -0.133 29.623 29.700 0.093 0.000 0.755 448 E HN 0.453 nan 8.360 nan 0.000 0.451 449 L N 0.891 122.175 121.223 0.101 0.000 2.131 449 L HA -0.181 4.269 4.340 0.184 0.000 0.210 449 L C 2.737 179.654 176.870 0.079 0.000 1.092 449 L CA 0.600 55.500 54.840 0.099 0.000 0.759 449 L CB -0.397 41.737 42.059 0.125 0.000 0.903 449 L HN 0.339 nan 8.230 nan 0.000 0.435 450 L N -0.122 121.147 121.223 0.077 0.000 1.994 450 L HA -0.226 4.224 4.340 0.184 0.000 0.208 450 L C 2.625 179.528 176.870 0.055 0.000 1.071 450 L CA 1.567 56.446 54.840 0.066 0.000 0.745 450 L CB -0.154 41.946 42.059 0.067 0.000 0.892 450 L HN 0.295 nan 8.230 nan 0.000 0.431 451 E N 0.198 120.430 120.200 0.052 0.000 2.085 451 E HA -0.293 4.168 4.350 0.184 0.000 0.194 451 E C 2.006 178.630 176.600 0.040 0.000 0.994 451 E CA 1.754 58.180 56.400 0.044 0.000 0.801 451 E CB -0.120 29.605 29.700 0.040 0.000 0.743 451 E HN 0.597 nan 8.360 nan 0.000 0.453 452 K N 0.562 120.989 120.400 0.044 0.000 2.362 452 K HA 0.035 4.465 4.320 0.184 0.000 0.200 452 K C 1.933 178.555 176.600 0.038 0.000 1.046 452 K CA 1.167 57.477 56.287 0.040 0.000 0.952 452 K CB 0.060 32.586 32.500 0.043 0.000 0.753 452 K HN 0.019 nan 8.250 nan 0.000 0.466 453 A N 0.813 123.658 122.820 0.042 0.000 2.072 453 A HA 0.109 4.539 4.320 0.184 0.000 0.216 453 A C 1.623 179.228 177.584 0.035 0.000 1.156 453 A CA 0.385 52.446 52.037 0.040 0.000 0.701 453 A CB -0.006 19.021 19.000 0.046 0.000 0.816 453 A HN 0.232 nan 8.150 nan 0.000 0.458 454 L N 0.365 121.609 121.223 0.036 0.000 2.611 454 L HA 0.199 4.649 4.340 0.184 0.000 0.229 454 L C 0.860 177.746 176.870 0.028 0.000 1.137 454 L CA 0.782 55.642 54.840 0.033 0.000 0.901 454 L CB -0.339 41.742 42.059 0.036 0.000 1.098 454 L HN 0.499 nan 8.230 nan 0.000 0.456 455 S N 0.000 115.716 115.700 0.027 0.000 2.498 455 S HA 0.000 4.580 4.470 0.184 0.000 0.327 455 S CA 0.000 58.214 58.200 0.023 0.000 1.107 455 S CB 0.000 63.213 63.200 0.022 0.000 0.593 455 S HN 0.000 nan 8.310 nan 0.000 0.517