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_D 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 0.000 176.349 176.300 0.081 0.000 1.140 1 M CA 0.000 55.335 55.300 0.059 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 G N 2.033 110.879 108.800 0.077 0.000 2.390 2 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.299 2 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.299 2 G C 0.489 175.452 174.900 0.105 0.000 1.002 2 G CA 1.677 46.829 45.100 0.086 0.000 0.979 2 G HN 1.166 nan 8.290 nan 0.000 0.513 3 K N -2.634 117.823 120.400 0.096 0.000 5.020 3 K HA -0.270 4.050 4.320 -0.000 0.000 0.184 3 K C 1.629 178.326 176.600 0.161 0.000 1.374 3 K CA 1.333 57.700 56.287 0.135 0.000 0.615 3 K CB -1.598 30.995 32.500 0.156 0.000 0.650 3 K HN 0.516 nan 8.250 nan 0.000 0.619 4 L N 0.317 121.654 121.223 0.190 0.000 1.921 4 L HA 0.095 4.435 4.340 -0.000 0.000 0.219 4 L C 1.173 177.886 176.870 -0.262 0.000 1.081 4 L CA 2.039 56.785 54.840 -0.156 0.000 0.771 4 L CB -0.674 41.062 42.059 -0.538 0.000 0.888 4 L HN 0.441 nan 8.230 nan 0.000 0.433 5 F N -0.832 119.123 119.950 0.009 0.000 2.382 5 F HA 0.414 4.941 4.527 -0.000 0.000 0.331 5 F C 1.198 177.022 175.800 0.040 0.000 1.121 5 F CA -0.121 57.887 58.000 0.014 0.000 1.183 5 F CB 0.724 39.722 39.000 -0.003 0.000 1.207 5 F HN 0.102 nan 8.300 nan 0.000 0.555 6 G N -0.159 108.796 108.800 0.258 0.000 2.630 6 G HA2 0.279 4.239 3.960 -0.000 0.000 0.223 6 G HA3 0.279 4.239 3.960 -0.000 0.000 0.223 6 G C 0.916 175.919 174.900 0.172 0.000 1.434 6 G CA 0.161 45.361 45.100 0.167 0.000 1.057 6 G HN 0.644 nan 8.290 nan 0.000 0.570 7 T N -2.972 111.669 114.554 0.144 0.000 2.788 7 T HA 0.015 4.365 4.350 -0.000 0.000 0.268 7 T C 0.674 175.495 174.700 0.201 0.000 1.044 7 T CA 1.069 63.249 62.100 0.134 0.000 1.139 7 T CB -0.175 68.760 68.868 0.111 0.000 0.867 7 T HN 0.311 nan 8.240 nan 0.000 0.454 8 F N 1.464 121.430 119.950 0.027 0.000 3.050 8 F HA 0.489 5.015 4.527 -0.000 0.000 0.382 8 F C 0.302 176.119 175.800 0.029 0.000 1.246 8 F CA -0.168 57.833 58.000 0.000 0.000 1.217 8 F CB 0.392 39.391 39.000 -0.001 0.000 1.795 8 F HN 0.681 nan 8.300 nan 0.000 0.622 9 G N 2.014 110.966 108.800 0.253 0.000 2.660 9 G HA2 0.031 3.991 3.960 -0.000 0.000 0.247 9 G HA3 0.031 3.991 3.960 -0.000 0.000 0.247 9 G C -2.245 172.838 174.900 0.306 0.000 1.328 9 G CA -0.427 44.790 45.100 0.195 0.000 0.884 9 G HN 1.075 nan 8.290 nan 0.000 0.531 10 V N 1.352 121.416 119.914 0.250 0.000 2.876 10 V HA 0.991 5.111 4.120 -0.000 0.000 0.312 10 V C -0.184 175.925 176.094 0.025 0.000 1.085 10 V CA 0.166 62.533 62.300 0.112 0.000 0.945 10 V CB 1.778 33.601 31.823 0.000 0.000 1.017 10 V HN 1.698 nan 8.190 nan 0.000 0.428 11 R N 4.060 124.547 120.500 -0.021 0.000 2.817 11 R HA 0.961 5.301 4.340 -0.000 0.000 0.268 11 R C -0.378 175.899 176.300 -0.038 0.000 1.027 11 R CA -0.166 55.915 56.100 -0.031 0.000 0.928 11 R CB 1.583 31.873 30.300 -0.017 0.000 1.228 11 R HN 1.483 nan 8.270 nan 0.000 0.469 12 G N 0.210 109.020 108.800 0.017 0.000 2.342 12 G HA2 0.313 4.273 3.960 -0.000 0.000 0.297 12 G HA3 0.313 4.273 3.960 -0.000 0.000 0.297 12 G C -1.369 173.465 174.900 -0.110 0.000 1.313 12 G CA -1.051 44.045 45.100 -0.006 0.000 0.830 12 G HN 0.438 nan 8.290 nan 0.000 0.506 13 I N 1.599 121.984 120.570 -0.307 0.000 2.474 13 I HA 0.438 4.608 4.170 -0.000 0.000 0.287 13 I C 1.244 177.196 176.117 -0.275 0.000 1.048 13 I CA -0.387 60.633 61.300 -0.467 0.000 1.383 13 I CB 1.490 39.198 38.000 -0.486 0.000 1.412 13 I HN 0.689 nan 8.210 nan 0.000 0.531 14 A N 4.874 127.555 122.820 -0.231 0.000 2.511 14 A HA 0.121 4.441 4.320 -0.000 0.000 0.242 14 A C 0.905 178.409 177.584 -0.133 0.000 1.069 14 A CA 0.281 52.227 52.037 -0.151 0.000 0.763 14 A CB -0.336 18.595 19.000 -0.114 0.000 1.001 14 A HN 1.041 nan 8.150 nan 0.000 0.498 15 N N 0.085 118.725 118.700 -0.100 0.000 2.909 15 N HA -0.199 4.541 4.740 -0.000 0.000 0.242 15 N C 0.731 176.194 175.510 -0.078 0.000 0.975 15 N CA 1.538 54.545 53.050 -0.071 0.000 0.921 15 N CB -0.533 37.918 38.487 -0.060 0.000 1.112 15 N HN 0.884 nan 8.380 nan 0.000 0.581 16 E N 0.217 120.349 120.200 -0.113 0.000 2.694 16 E HA 0.121 4.471 4.350 -0.000 0.000 0.224 16 E C 1.416 177.947 176.600 -0.115 0.000 1.068 16 E CA -0.269 56.069 56.400 -0.103 0.000 1.043 16 E CB 0.117 29.742 29.700 -0.126 0.000 2.367 16 E HN 0.132 nan 8.360 nan 0.000 0.565 17 K N 0.747 121.041 120.400 -0.176 0.000 2.044 17 K HA 0.029 4.349 4.320 -0.000 0.000 0.204 17 K C 0.523 176.856 176.600 -0.445 0.000 1.049 17 K CA 0.637 56.772 56.287 -0.254 0.000 0.945 17 K CB 0.266 32.597 32.500 -0.281 0.000 0.724 17 K HN 0.059 nan 8.250 nan 0.000 0.440 18 I N 3.960 124.281 120.570 -0.415 0.000 2.224 18 I HA 0.045 4.215 4.170 -0.000 0.000 0.293 18 I C 0.272 176.302 176.117 -0.145 0.000 1.155 18 I CA 0.040 61.086 61.300 -0.423 0.000 1.297 18 I CB -0.616 37.199 38.000 -0.307 0.000 1.487 18 I HN 0.218 nan 8.210 nan 0.000 0.564 19 T N 2.798 117.334 114.554 -0.031 0.000 2.897 19 T HA 0.466 4.816 4.350 -0.000 0.000 0.278 19 T C -1.846 172.922 174.700 0.114 0.000 0.981 19 T CA -1.698 60.428 62.100 0.043 0.000 0.973 19 T CB 1.670 70.580 68.868 0.070 0.000 1.092 19 T HN 0.094 nan 8.240 nan 0.000 0.543 20 P HA 0.038 nan 4.420 nan 0.000 0.217 20 P C 1.157 178.512 177.300 0.093 0.000 1.151 20 P CA 0.833 63.977 63.100 0.073 0.000 0.828 20 P CB 0.042 31.765 31.700 0.038 0.000 0.788 21 E N -1.244 119.015 120.200 0.098 0.000 2.077 21 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 21 E C 1.720 178.402 176.600 0.137 0.000 0.989 21 E CA 0.929 57.379 56.400 0.084 0.000 0.800 21 E CB -1.013 28.731 29.700 0.072 0.000 0.746 21 E HN 0.210 nan 8.360 nan 0.000 0.452 22 F N 1.169 121.159 119.950 0.068 0.000 2.095 22 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 22 F C 2.183 178.077 175.800 0.156 0.000 1.104 22 F CA 1.607 59.705 58.000 0.164 0.000 1.232 22 F CB -0.341 38.726 39.000 0.112 0.000 0.987 22 F HN 0.031 nan 8.300 nan 0.000 0.475 23 A N 0.468 123.480 122.820 0.320 0.000 1.902 23 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 23 A C 2.359 179.967 177.584 0.041 0.000 1.181 23 A CA 1.774 53.915 52.037 0.173 0.000 0.623 23 A CB -0.949 18.144 19.000 0.155 0.000 0.818 23 A HN 0.618 nan 8.150 nan 0.000 0.443 24 M N -0.510 119.101 119.600 0.019 0.000 2.086 24 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 24 M C 1.971 178.180 176.300 -0.152 0.000 1.067 24 M CA 2.054 57.320 55.300 -0.057 0.000 1.116 24 M CB -0.218 32.351 32.600 -0.052 0.000 1.348 24 M HN 0.349 nan 8.290 nan 0.000 0.407 25 K N 0.224 120.533 120.400 -0.151 0.000 2.097 25 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 25 K C 1.891 178.432 176.600 -0.099 0.000 1.049 25 K CA 1.222 57.358 56.287 -0.252 0.000 0.933 25 K CB -0.209 32.066 32.500 -0.375 0.000 0.717 25 K HN 0.358 nan 8.250 nan 0.000 0.442 26 I N 0.882 121.460 120.570 0.012 0.000 2.208 26 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 26 I C 2.466 178.608 176.117 0.041 0.000 1.097 26 I CA 1.643 62.965 61.300 0.037 0.000 1.363 26 I CB -1.619 36.326 38.000 -0.093 0.000 1.051 26 I HN 0.268 nan 8.210 nan 0.000 0.413 27 G N 0.306 109.097 108.800 -0.014 0.000 2.418 27 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 27 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 27 G C 1.753 176.613 174.900 -0.067 0.000 1.158 27 G CA 0.476 45.586 45.100 0.015 0.000 0.771 27 G HN 0.277 nan 8.290 nan 0.000 0.545 28 M N 0.670 120.087 119.600 -0.306 0.000 2.175 28 M HA 0.087 4.566 4.480 -0.000 0.000 0.264 28 M C 3.004 179.116 176.300 -0.314 0.000 1.063 28 M CA 1.189 56.168 55.300 -0.535 0.000 1.119 28 M CB -0.114 31.710 32.600 -1.293 0.000 1.377 28 M HN 0.309 nan 8.290 nan 0.000 0.415 29 A N 0.073 122.825 122.820 -0.114 0.000 1.898 29 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 29 A C 1.956 179.701 177.584 0.269 0.000 1.181 29 A CA 1.165 53.369 52.037 0.278 0.000 0.620 29 A CB -0.791 18.453 19.000 0.407 0.000 0.819 29 A HN 0.466 nan 8.150 nan 0.000 0.442 30 F N 1.276 121.249 119.950 0.038 0.000 2.113 30 F HA 0.026 4.553 4.527 -0.000 0.000 0.297 30 F C 2.329 178.131 175.800 0.003 0.000 1.103 30 F CA 1.162 59.176 58.000 0.024 0.000 1.248 30 F CB -0.962 38.044 39.000 0.010 0.000 0.999 30 F HN 0.191 nan 8.300 nan 0.000 0.475 31 G N -1.026 107.774 108.800 0.000 0.000 2.422 31 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 31 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 31 G C 1.676 176.527 174.900 -0.082 0.000 1.146 31 G CA 1.393 46.410 45.100 -0.137 0.000 0.769 31 G HN 0.391 nan 8.290 nan 0.000 0.547 32 T N 1.012 115.572 114.554 0.010 0.000 2.746 32 T HA -0.119 4.230 4.350 -0.000 0.000 0.267 32 T C 2.246 176.967 174.700 0.034 0.000 1.039 32 T CA 1.208 63.338 62.100 0.050 0.000 1.142 32 T CB -0.235 68.729 68.868 0.160 0.000 0.866 32 T HN 0.165 nan 8.240 nan 0.000 0.444 33 L N 1.179 122.437 121.223 0.059 0.000 2.012 33 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 33 L C 2.136 178.989 176.870 -0.029 0.000 1.073 33 L CA 1.645 56.515 54.840 0.050 0.000 0.748 33 L CB -0.808 41.325 42.059 0.124 0.000 0.891 33 L HN 0.245 nan 8.230 nan 0.000 0.431 34 L N -0.703 120.442 121.223 -0.131 0.000 2.079 34 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 34 L C 2.615 179.418 176.870 -0.111 0.000 1.081 34 L CA 1.680 56.408 54.840 -0.186 0.000 0.752 34 L CB -0.591 41.258 42.059 -0.351 0.000 0.896 34 L HN 0.286 nan 8.230 nan 0.000 0.433 35 K N -0.228 120.121 120.400 -0.086 0.000 2.031 35 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 35 K C 2.203 178.782 176.600 -0.034 0.000 1.049 35 K CA 1.016 57.268 56.287 -0.058 0.000 0.939 35 K CB -0.075 32.396 32.500 -0.048 0.000 0.717 35 K HN 0.192 nan 8.250 nan 0.000 0.438 36 R N 1.094 121.584 120.500 -0.017 0.000 2.193 36 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 36 R C 1.515 177.812 176.300 -0.005 0.000 1.110 36 R CA 1.050 57.149 56.100 -0.003 0.000 0.988 36 R CB -0.074 30.235 30.300 0.015 0.000 0.871 36 R HN 0.316 nan 8.270 nan 0.000 0.458 37 E N -0.458 119.734 120.200 -0.014 0.000 2.516 37 E HA -0.008 4.342 4.350 -0.000 0.000 0.199 37 E C 0.626 177.216 176.600 -0.017 0.000 1.069 37 E CA 0.443 56.836 56.400 -0.012 0.000 0.876 37 E CB 0.391 30.081 29.700 -0.016 0.000 0.843 37 E HN 0.540 nan 8.360 nan 0.000 0.530 38 G N 1.634 110.421 108.800 -0.022 0.000 2.141 38 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.164 38 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.164 38 G C -0.210 174.672 174.900 -0.030 0.000 1.009 38 G CA -0.650 44.437 45.100 -0.022 0.000 0.677 38 G HN 0.075 nan 8.290 nan 0.000 0.508 39 R N 0.267 120.742 120.500 -0.042 0.000 2.343 39 R HA 0.469 4.809 4.340 -0.000 0.000 0.320 39 R C 1.128 177.398 176.300 -0.050 0.000 0.956 39 R CA -0.882 55.189 56.100 -0.049 0.000 0.836 39 R CB 1.667 31.927 30.300 -0.067 0.000 1.151 39 R HN -0.003 nan 8.270 nan 0.000 0.450 40 K N 2.314 122.687 120.400 -0.044 0.000 2.026 40 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 40 K C 0.045 176.613 176.600 -0.054 0.000 1.048 40 K CA 1.658 57.919 56.287 -0.043 0.000 0.929 40 K CB 0.252 32.731 32.500 -0.035 0.000 0.713 40 K HN 0.416 nan 8.250 nan 0.000 0.439 41 K N 1.234 121.600 120.400 -0.057 0.000 2.701 41 K HA 0.271 4.591 4.320 -0.000 0.000 0.212 41 K C -2.719 173.837 176.600 -0.074 0.000 1.035 41 K CA -1.678 54.571 56.287 -0.065 0.000 1.048 41 K CB 1.435 33.901 32.500 -0.056 0.000 1.234 41 K HN -0.159 nan 8.250 nan 0.000 0.540 42 P HA -0.050 nan 4.420 nan 0.000 0.267 42 P C -1.176 176.062 177.300 -0.104 0.000 1.200 42 P CA -0.466 62.565 63.100 -0.115 0.000 0.772 42 P CB 0.493 32.092 31.700 -0.167 0.000 0.855 43 L N 4.172 125.337 121.223 -0.095 0.000 2.305 43 L HA 0.502 4.842 4.340 -0.000 0.000 0.284 43 L C -1.207 175.617 176.870 -0.076 0.000 1.013 43 L CA -0.415 54.378 54.840 -0.078 0.000 0.819 43 L CB 1.546 43.571 42.059 -0.057 0.000 1.227 43 L HN 0.055 nan 8.230 nan 0.000 0.417 44 V N 5.697 125.572 119.914 -0.065 0.000 2.487 44 V HA 0.488 4.608 4.120 -0.000 0.000 0.298 44 V C -0.309 175.787 176.094 0.003 0.000 1.028 44 V CA -0.799 61.487 62.300 -0.022 0.000 0.860 44 V CB 1.962 33.775 31.823 -0.016 0.000 0.991 44 V HN 0.508 nan 8.190 nan 0.000 0.427 45 V N 5.519 125.459 119.914 0.043 0.000 2.465 45 V HA 0.472 4.592 4.120 -0.000 0.000 0.279 45 V C -0.119 176.013 176.094 0.064 0.000 1.045 45 V CA -0.231 62.094 62.300 0.042 0.000 0.938 45 V CB 1.749 33.633 31.823 0.102 0.000 0.986 45 V HN 0.626 nan 8.190 nan 0.000 0.467 46 V N 4.095 124.032 119.914 0.038 0.000 2.588 46 V HA 0.914 5.033 4.120 -0.000 0.000 0.304 46 V C 0.411 176.525 176.094 0.034 0.000 1.042 46 V CA -0.077 62.248 62.300 0.042 0.000 0.877 46 V CB 1.690 33.532 31.823 0.032 0.000 0.996 46 V HN 1.010 nan 8.190 nan 0.000 0.425 47 G N 3.934 112.755 108.800 0.035 0.000 2.725 47 G HA2 0.910 4.869 3.960 -0.000 0.000 0.288 47 G HA3 0.910 4.869 3.960 -0.000 0.000 0.288 47 G C -1.241 173.669 174.900 0.016 0.000 1.399 47 G CA -0.878 44.238 45.100 0.027 0.000 0.859 47 G HN 0.873 nan 8.290 nan 0.000 0.479 48 R N -0.972 119.535 120.500 0.012 0.000 2.733 48 R HA 0.609 4.949 4.340 -0.000 0.000 0.272 48 R C -1.325 174.982 176.300 0.011 0.000 1.029 48 R CA -0.797 55.308 56.100 0.009 0.000 0.888 48 R CB 1.136 31.442 30.300 0.009 0.000 1.251 48 R HN 0.578 nan 8.270 nan 0.000 0.464 49 D N -0.354 120.057 120.400 0.020 0.000 2.530 49 D HA 0.085 4.725 4.640 -0.000 0.000 0.282 49 D C 0.870 177.185 176.300 0.025 0.000 1.204 49 D CA 0.045 54.067 54.000 0.037 0.000 1.093 49 D CB -0.017 40.827 40.800 0.072 0.000 1.154 49 D HN 0.676 nan 8.370 nan 0.000 0.593 50 T N -3.889 110.683 114.554 0.029 0.000 3.129 50 T HA 0.139 4.489 4.350 -0.000 0.000 0.251 50 T C 0.720 175.347 174.700 -0.123 0.000 1.117 50 T CA -0.410 61.660 62.100 -0.051 0.000 1.034 50 T CB -0.407 68.403 68.868 -0.097 0.000 0.968 50 T HN 0.232 nan 8.240 nan 0.000 0.526 51 R N 0.746 121.215 120.500 -0.051 0.000 2.640 51 R HA 0.182 4.522 4.340 -0.000 0.000 0.270 51 R C 1.270 177.501 176.300 -0.115 0.000 1.024 51 R CA -0.224 55.829 56.100 -0.078 0.000 1.085 51 R CB 0.510 30.832 30.300 0.036 0.000 0.963 51 R HN 0.029 nan 8.270 nan 0.000 0.426 52 V N 1.705 121.506 119.914 -0.188 0.000 2.594 52 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 52 V C 1.879 177.909 176.094 -0.107 0.000 1.069 52 V CA 2.337 64.529 62.300 -0.180 0.000 1.082 52 V CB -0.378 31.242 31.823 -0.338 0.000 0.680 52 V HN 0.937 nan 8.190 nan 0.000 0.469 53 S N -0.172 115.474 115.700 -0.089 0.000 2.575 53 S HA 0.137 4.606 4.470 -0.000 0.000 0.215 53 S C 1.876 176.457 174.600 -0.032 0.000 0.966 53 S CA 0.490 58.656 58.200 -0.057 0.000 0.911 53 S CB 0.351 63.516 63.200 -0.060 0.000 0.780 53 S HN 0.478 nan 8.310 nan 0.000 0.514 54 G N 2.200 110.982 108.800 -0.030 0.000 2.421 54 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.216 54 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.216 54 G C 1.260 176.157 174.900 -0.007 0.000 1.171 54 G CA 0.871 45.964 45.100 -0.012 0.000 0.775 54 G HN 0.630 nan 8.290 nan 0.000 0.543 55 E N -0.349 119.844 120.200 -0.011 0.000 2.051 55 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 55 E C 2.338 178.937 176.600 -0.002 0.000 0.991 55 E CA 1.085 57.481 56.400 -0.006 0.000 0.799 55 E CB -0.239 29.456 29.700 -0.008 0.000 0.748 55 E HN 0.355 nan 8.360 nan 0.000 0.449 56 M N 0.670 120.267 119.600 -0.005 0.000 2.117 56 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 56 M C 1.983 178.288 176.300 0.008 0.000 1.065 56 M CA 1.455 56.755 55.300 -0.001 0.000 1.114 56 M CB -0.253 32.343 32.600 -0.006 0.000 1.361 56 M HN 0.248 nan 8.290 nan 0.000 0.408 57 L N -0.221 121.008 121.223 0.011 0.000 2.179 57 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 57 L C 2.627 179.514 176.870 0.028 0.000 1.096 57 L CA 0.872 55.729 54.840 0.028 0.000 0.779 57 L CB -0.719 41.360 42.059 0.033 0.000 0.922 57 L HN 0.329 nan 8.230 nan 0.000 0.443 58 K N 0.320 120.731 120.400 0.018 0.000 2.057 58 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 58 K C 1.922 178.528 176.600 0.011 0.000 1.049 58 K CA 1.238 57.535 56.287 0.016 0.000 0.931 58 K CB 0.124 32.630 32.500 0.010 0.000 0.714 58 K HN 0.220 nan 8.250 nan 0.000 0.440 59 E N 0.496 120.701 120.200 0.007 0.000 2.077 59 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 59 E C 1.974 178.575 176.600 0.003 0.000 0.989 59 E CA 1.192 57.594 56.400 0.003 0.000 0.800 59 E CB -0.276 29.425 29.700 0.002 0.000 0.746 59 E HN 0.420 nan 8.360 nan 0.000 0.452 60 A N 1.360 124.186 122.820 0.009 0.000 1.877 60 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 60 A C 2.316 179.901 177.584 0.002 0.000 1.186 60 A CA 1.448 53.490 52.037 0.009 0.000 0.620 60 A CB -0.724 18.293 19.000 0.027 0.000 0.822 60 A HN 0.245 nan 8.150 nan 0.000 0.443 61 L N -0.126 121.106 121.223 0.015 0.000 2.017 61 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 61 L C 2.304 179.175 176.870 0.002 0.000 1.073 61 L CA 1.816 56.664 54.840 0.014 0.000 0.745 61 L CB -0.292 41.788 42.059 0.035 0.000 0.894 61 L HN 0.442 nan 8.230 nan 0.000 0.432 62 I N -1.259 119.313 120.570 0.003 0.000 2.226 62 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 62 I C 2.695 178.800 176.117 -0.020 0.000 1.100 62 I CA 1.463 62.760 61.300 -0.005 0.000 1.374 62 I CB -0.508 37.489 38.000 -0.005 0.000 1.057 62 I HN 0.373 nan 8.210 nan 0.000 0.413 63 S N 0.871 116.559 115.700 -0.020 0.000 2.359 63 S HA -0.179 4.291 4.470 -0.000 0.000 0.224 63 S C 2.131 176.701 174.600 -0.050 0.000 1.035 63 S CA 1.847 60.030 58.200 -0.029 0.000 1.018 63 S CB -0.713 62.473 63.200 -0.023 0.000 0.876 63 S HN 0.567 nan 8.310 nan 0.000 0.448 64 G N 1.468 110.229 108.800 -0.067 0.000 2.446 64 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.217 64 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.217 64 G C 1.460 176.292 174.900 -0.113 0.000 1.168 64 G CA 0.994 46.022 45.100 -0.121 0.000 0.771 64 G HN 0.518 nan 8.290 nan 0.000 0.551 65 L N -0.042 121.140 121.223 -0.068 0.000 2.012 65 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 65 L C 2.962 179.794 176.870 -0.064 0.000 1.073 65 L CA 0.778 55.584 54.840 -0.056 0.000 0.748 65 L CB -0.410 41.638 42.059 -0.019 0.000 0.891 65 L HN 0.200 nan 8.230 nan 0.000 0.431 66 L N -0.559 120.633 121.223 -0.052 0.000 2.046 66 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 66 L C 2.844 179.682 176.870 -0.053 0.000 1.077 66 L CA 1.526 56.337 54.840 -0.048 0.000 0.747 66 L CB -0.755 41.284 42.059 -0.034 0.000 0.896 66 L HN 0.411 nan 8.230 nan 0.000 0.432 67 S N 0.008 115.674 115.700 -0.057 0.000 2.442 67 S HA -0.103 4.366 4.470 -0.000 0.000 0.236 67 S C 1.517 176.080 174.600 -0.062 0.000 1.007 67 S CA 1.007 59.175 58.200 -0.054 0.000 0.965 67 S CB -0.686 62.479 63.200 -0.059 0.000 0.773 67 S HN 0.355 nan 8.310 nan 0.000 0.504 68 V N -2.446 117.421 119.914 -0.078 0.000 3.342 68 V HA 0.724 4.844 4.120 -0.000 0.000 0.322 68 V C 1.297 177.347 176.094 -0.072 0.000 1.370 68 V CA -0.124 62.135 62.300 -0.069 0.000 1.170 68 V CB -0.968 30.809 31.823 -0.077 0.000 1.101 68 V HN 0.744 nan 8.190 nan 0.000 0.442 69 G N -0.468 108.287 108.800 -0.076 0.000 2.132 69 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.234 69 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.234 69 G C 0.085 174.936 174.900 -0.080 0.000 0.989 69 G CA -0.045 45.006 45.100 -0.082 0.000 0.676 69 G HN 0.701 nan 8.290 nan 0.000 0.522 70 C N 1.000 120.251 119.300 -0.081 0.000 2.365 70 C HA 0.649 5.109 4.460 -0.000 0.000 0.351 70 C C 0.367 175.314 174.990 -0.071 0.000 1.240 70 C CA -1.067 57.899 59.018 -0.086 0.000 2.062 70 C CB 1.171 28.849 27.740 -0.103 0.000 2.387 70 C HN 0.470 nan 8.230 nan 0.000 0.537 71 D N 1.034 121.391 120.400 -0.071 0.000 2.264 71 D HA 0.534 5.174 4.640 -0.000 0.000 0.249 71 D C -0.487 175.773 176.300 -0.067 0.000 1.070 71 D CA 0.170 54.132 54.000 -0.064 0.000 0.912 71 D CB 1.527 42.288 40.800 -0.064 0.000 1.193 71 D HN 0.232 nan 8.370 nan 0.000 0.427 72 V N 2.541 122.416 119.914 -0.066 0.000 2.789 72 V HA 0.432 4.552 4.120 -0.000 0.000 0.311 72 V C -0.020 176.017 176.094 -0.095 0.000 1.073 72 V CA -0.759 61.502 62.300 -0.065 0.000 0.921 72 V CB 2.149 33.947 31.823 -0.042 0.000 1.009 72 V HN 0.365 nan 8.190 nan 0.000 0.426 73 I N 3.149 123.649 120.570 -0.118 0.000 2.382 73 I HA 0.337 4.507 4.170 -0.000 0.000 0.285 73 I C -0.822 175.227 176.117 -0.115 0.000 1.007 73 I CA -0.341 60.845 61.300 -0.189 0.000 1.142 73 I CB 1.615 39.387 38.000 -0.381 0.000 1.289 73 I HN 0.564 nan 8.210 nan 0.000 0.453 74 D N 6.462 126.811 120.400 -0.085 0.000 2.347 74 D HA 0.134 4.773 4.640 -0.000 0.000 0.235 74 D C 0.770 177.054 176.300 -0.027 0.000 1.149 74 D CA -0.379 53.598 54.000 -0.038 0.000 0.850 74 D CB 1.621 42.404 40.800 -0.027 0.000 1.061 74 D HN 0.352 nan 8.370 nan 0.000 0.487 75 V N 2.256 122.175 119.914 0.008 0.000 3.577 75 V HA 0.433 4.553 4.120 -0.000 0.000 0.294 75 V C 1.341 177.459 176.094 0.040 0.000 1.317 75 V CA 0.416 62.745 62.300 0.049 0.000 1.169 75 V CB -0.837 31.056 31.823 0.117 0.000 1.011 75 V HN 0.716 nan 8.190 nan 0.000 0.426 76 G N 1.478 110.290 108.800 0.020 0.000 2.574 76 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.286 76 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.286 76 G C -0.163 174.745 174.900 0.014 0.000 1.212 76 G CA 0.307 45.415 45.100 0.015 0.000 0.979 76 G HN 0.642 nan 8.290 nan 0.000 0.557 77 I N 2.221 122.798 120.570 0.011 0.000 2.325 77 I HA 0.594 4.764 4.170 -0.000 0.000 0.291 77 I C 0.692 176.813 176.117 0.006 0.000 1.019 77 I CA 0.357 61.662 61.300 0.009 0.000 1.302 77 I CB 1.006 39.011 38.000 0.008 0.000 1.401 77 I HN 1.113 nan 8.210 nan 0.000 0.485 78 A N 7.447 130.265 122.820 -0.004 0.000 2.605 78 A HA 0.722 5.042 4.320 -0.000 0.000 0.294 78 A C -2.919 174.637 177.584 -0.047 0.000 1.062 78 A CA -1.385 50.631 52.037 -0.035 0.000 0.682 78 A CB 1.309 20.273 19.000 -0.060 0.000 1.278 78 A HN 0.363 nan 8.150 nan 0.000 0.410 79 P HA 0.145 nan 4.420 nan 0.000 0.266 79 P C 1.021 178.286 177.300 -0.058 0.000 1.193 79 P CA 0.435 63.506 63.100 -0.048 0.000 0.770 79 P CB 0.512 32.184 31.700 -0.047 0.000 0.836 80 T N 3.919 118.469 114.554 -0.008 0.000 2.653 80 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 80 T C -0.868 173.854 174.700 0.036 0.000 1.035 80 T CA 2.282 64.387 62.100 0.008 0.000 1.154 80 T CB -1.731 67.142 68.868 0.009 0.000 0.862 80 T HN 0.543 nan 8.240 nan 0.000 0.441 81 P HA 0.030 nan 4.420 nan 0.000 0.218 81 P C 1.348 178.675 177.300 0.046 0.000 1.148 81 P CA 1.136 64.314 63.100 0.130 0.000 0.822 81 P CB -0.207 31.635 31.700 0.237 0.000 0.784 82 A N -0.600 122.052 122.820 -0.279 0.000 1.930 82 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 82 A C 2.266 179.826 177.584 -0.040 0.000 1.175 82 A CA 1.540 53.215 52.037 -0.604 0.000 0.627 82 A CB -1.583 16.781 19.000 -1.061 0.000 0.815 82 A HN 0.056 nan 8.150 nan 0.000 0.443 83 V N -0.104 119.806 119.914 -0.006 0.000 2.548 83 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 83 V C 2.534 178.697 176.094 0.114 0.000 1.055 83 V CA 2.007 64.353 62.300 0.078 0.000 1.065 83 V CB -0.842 31.010 31.823 0.049 0.000 0.681 83 V HN 0.624 nan 8.190 nan 0.000 0.462 84 Q N -1.412 118.456 119.800 0.113 0.000 2.079 84 Q HA -0.244 4.096 4.340 -0.000 0.000 0.200 84 Q C 2.069 178.130 176.000 0.102 0.000 0.974 84 Q CA 2.037 57.905 55.803 0.109 0.000 0.840 84 Q CB -0.275 28.535 28.738 0.119 0.000 0.898 84 Q HN 0.788 nan 8.270 nan 0.000 0.430 85 W N 1.353 122.639 121.300 -0.024 0.000 2.338 85 W HA -0.223 4.437 4.660 0.000 0.000 0.304 85 W C 2.209 178.739 176.519 0.019 0.000 1.212 85 W CA 2.025 59.350 57.345 -0.033 0.000 1.264 85 W CB -0.306 29.163 29.460 0.014 0.000 1.142 85 W HN 0.099 nan 8.180 nan 0.000 0.512 86 A N -0.408 122.482 122.820 0.117 0.000 1.930 86 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 86 A C 1.897 179.517 177.584 0.059 0.000 1.175 86 A CA 2.275 54.331 52.037 0.031 0.000 0.627 86 A CB -1.339 17.877 19.000 0.360 0.000 0.815 86 A HN 0.315 nan 8.150 nan 0.000 0.443 87 T N -0.313 114.281 114.554 0.066 0.000 2.684 87 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 87 T C 1.995 176.677 174.700 -0.030 0.000 1.036 87 T CA 1.823 63.961 62.100 0.064 0.000 1.148 87 T CB -0.161 68.741 68.868 0.057 0.000 0.863 87 T HN 0.635 nan 8.240 nan 0.000 0.436 88 K N -0.158 120.161 120.400 -0.135 0.000 2.062 88 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 88 K C 2.292 178.717 176.600 -0.291 0.000 1.051 88 K CA 1.311 57.484 56.287 -0.190 0.000 0.941 88 K CB -0.189 32.184 32.500 -0.211 0.000 0.719 88 K HN 0.397 nan 8.250 nan 0.000 0.440 89 H N -0.391 118.283 119.070 -0.660 0.000 2.319 89 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 89 H C 0.982 175.949 175.328 -0.600 0.000 1.092 89 H CA 2.264 57.792 56.048 -0.867 0.000 1.302 89 H CB -0.182 28.615 29.762 -1.610 0.000 1.373 89 H HN 0.219 nan 8.280 nan 0.000 0.497 90 F N 0.283 120.065 119.950 -0.279 0.000 2.773 90 F HA 0.116 4.643 4.527 -0.000 0.000 0.304 90 F C 0.544 176.238 175.800 -0.176 0.000 1.129 90 F CA 0.013 57.874 58.000 -0.231 0.000 1.378 90 F CB 0.057 39.001 39.000 -0.093 0.000 1.095 90 F HN 0.136 nan 8.300 nan 0.000 0.565 91 N N 0.444 119.110 118.700 -0.056 0.000 2.740 91 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 91 N C 0.092 175.596 175.510 -0.009 0.000 1.062 91 N CA 0.633 53.654 53.050 -0.048 0.000 0.704 91 N CB -1.200 37.253 38.487 -0.056 0.000 0.968 91 N HN 0.323 nan 8.380 nan 0.000 0.547 92 A N -0.107 122.722 122.820 0.015 0.000 2.313 92 A HA 0.287 4.607 4.320 -0.000 0.000 0.261 92 A C 1.111 178.683 177.584 -0.020 0.000 1.090 92 A CA -0.112 51.929 52.037 0.007 0.000 0.807 92 A CB 0.483 19.505 19.000 0.037 0.000 1.055 92 A HN 0.191 nan 8.150 nan 0.000 0.492 93 D N -0.210 120.161 120.400 -0.048 0.000 2.348 93 D HA 0.283 4.923 4.640 -0.000 0.000 0.211 93 D C 0.741 176.999 176.300 -0.069 0.000 0.998 93 D CA 1.503 55.459 54.000 -0.072 0.000 0.873 93 D CB 0.513 41.244 40.800 -0.115 0.000 0.925 93 D HN 0.760 nan 8.370 nan 0.000 0.524 94 G N -0.982 107.805 108.800 -0.022 0.000 2.349 94 G HA2 0.480 4.440 3.960 -0.000 0.000 0.294 94 G HA3 0.480 4.440 3.960 -0.000 0.000 0.294 94 G C -1.126 173.886 174.900 0.187 0.000 1.380 94 G CA -0.240 44.928 45.100 0.113 0.000 0.811 94 G HN 0.190 nan 8.290 nan 0.000 0.519 95 G N -1.715 107.274 108.800 0.315 0.000 2.695 95 G HA2 0.990 4.950 3.960 -0.000 0.000 0.290 95 G HA3 0.990 4.950 3.960 -0.000 0.000 0.290 95 G C -1.123 173.893 174.900 0.193 0.000 1.410 95 G CA 0.307 45.538 45.100 0.219 0.000 0.844 95 G HN 1.957 nan 8.290 nan 0.000 0.478 96 A N -0.524 122.364 122.820 0.113 0.000 2.488 96 A HA 0.750 5.070 4.320 -0.000 0.000 0.298 96 A C -1.305 176.293 177.584 0.023 0.000 1.044 96 A CA -0.511 51.546 52.037 0.034 0.000 0.693 96 A CB 1.930 20.961 19.000 0.052 0.000 1.272 96 A HN 1.435 nan 8.150 nan 0.000 0.402 97 V N 3.499 123.405 119.914 -0.013 0.000 2.487 97 V HA 0.408 4.528 4.120 -0.000 0.000 0.298 97 V C -0.518 175.561 176.094 -0.025 0.000 1.028 97 V CA -0.558 61.730 62.300 -0.019 0.000 0.860 97 V CB 1.573 33.367 31.823 -0.048 0.000 0.991 97 V HN 0.713 nan 8.190 nan 0.000 0.427 98 I N 4.149 124.716 120.570 -0.005 0.000 2.291 98 I HA 0.567 4.737 4.170 -0.000 0.000 0.292 98 I C 0.271 176.384 176.117 -0.005 0.000 1.064 98 I CA 0.584 61.886 61.300 0.003 0.000 1.269 98 I CB 0.525 38.534 38.000 0.015 0.000 1.418 98 I HN 0.815 nan 8.210 nan 0.000 0.485 99 T N 3.869 118.411 114.554 -0.020 0.000 2.827 99 T HA 0.624 4.974 4.350 -0.000 0.000 0.328 99 T C -0.615 174.060 174.700 -0.041 0.000 1.598 99 T CA -0.098 61.990 62.100 -0.020 0.000 1.043 99 T CB 1.587 70.433 68.868 -0.037 0.000 1.447 99 T HN 0.541 nan 8.240 nan 0.000 0.491 100 A N 2.136 124.934 122.820 -0.037 0.000 2.610 100 A HA 0.697 5.017 4.320 -0.000 0.000 0.291 100 A C 1.274 178.756 177.584 -0.170 0.000 1.116 100 A CA 1.089 53.075 52.037 -0.085 0.000 0.963 100 A CB -0.655 18.330 19.000 -0.026 0.000 1.220 100 A HN 1.820 nan 8.150 nan 0.000 0.530 101 S N 0.568 116.207 115.700 -0.103 0.000 4.158 101 S HA -0.388 4.082 4.470 -0.000 0.000 0.538 101 S C 1.431 175.959 174.600 -0.121 0.000 1.845 101 S CA 2.512 60.672 58.200 -0.067 0.000 4.227 101 S CB -1.403 61.814 63.200 0.029 0.000 0.452 101 S HN 1.390 nan 8.310 nan 0.000 0.455 102 H N 1.736 120.705 119.070 -0.167 0.000 2.652 102 H HA 0.486 5.041 4.556 -0.000 0.000 0.274 102 H C 0.496 175.656 175.328 -0.279 0.000 1.021 102 H CA 0.231 56.144 56.048 -0.226 0.000 1.187 102 H CB -0.972 28.697 29.762 -0.154 0.000 1.505 102 H HN 0.472 nan 8.280 nan 0.000 0.530 103 N N 2.744 120.992 118.700 -0.753 0.000 2.371 103 N HA 0.128 4.868 4.740 -0.000 0.000 0.243 103 N C -2.512 172.800 175.510 -0.331 0.000 1.287 103 N CA -0.960 51.733 53.050 -0.595 0.000 0.911 103 N CB 0.253 38.319 38.487 -0.703 0.000 1.142 103 N HN 0.133 nan 8.380 nan 0.000 0.451 104 P HA 0.007 nan 4.420 nan 0.000 0.270 104 P C -1.816 175.592 177.300 0.180 0.000 1.227 104 P CA -0.717 62.408 63.100 0.041 0.000 0.788 104 P CB 0.137 31.930 31.700 0.155 0.000 0.926 105 P HA -0.230 nan 4.420 nan 0.000 0.217 105 P C 1.181 178.533 177.300 0.087 0.000 1.148 105 P CA 1.529 64.785 63.100 0.260 0.000 0.834 105 P CB -0.375 31.422 31.700 0.161 0.000 0.783 106 E N -1.158 119.064 120.200 0.037 0.000 2.418 106 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 106 E C 0.044 176.520 176.600 -0.206 0.000 1.026 106 E CA 0.515 56.842 56.400 -0.121 0.000 0.862 106 E CB -0.699 28.876 29.700 -0.208 0.000 0.799 106 E HN 0.294 nan 8.360 nan 0.000 0.518 107 Y N 0.958 121.224 120.300 -0.056 0.000 2.335 107 Y HA 0.431 4.981 4.550 -0.000 0.000 0.323 107 Y C 0.659 176.517 175.900 -0.069 0.000 1.224 107 Y CA -0.250 57.801 58.100 -0.080 0.000 1.241 107 Y CB 1.108 39.503 38.460 -0.109 0.000 1.235 107 Y HN -0.056 nan 8.280 nan 0.000 0.492 108 N N -0.998 117.746 118.700 0.074 0.000 3.106 108 N HA 0.725 5.465 4.740 -0.000 0.000 0.253 108 N C -1.259 174.250 175.510 -0.002 0.000 1.506 108 N CA -0.509 52.556 53.050 0.024 0.000 0.876 108 N CB 2.162 40.647 38.487 -0.004 0.000 1.452 108 N HN 0.822 nan 8.380 nan 0.000 0.542 109 G N -0.019 108.777 108.800 -0.006 0.000 2.428 109 G HA2 0.501 4.460 3.960 -0.000 0.000 0.304 109 G HA3 0.501 4.460 3.960 -0.000 0.000 0.304 109 G C -2.066 172.850 174.900 0.027 0.000 1.303 109 G CA -0.587 44.513 45.100 -0.001 0.000 0.825 109 G HN 0.451 nan 8.290 nan 0.000 0.484 110 I N 0.032 120.640 120.570 0.063 0.000 2.619 110 I HA 0.441 4.611 4.170 -0.000 0.000 0.292 110 I C -0.752 175.383 176.117 0.030 0.000 1.100 110 I CA -0.782 60.554 61.300 0.060 0.000 1.043 110 I CB 2.715 40.794 38.000 0.131 0.000 1.239 110 I HN 0.236 nan 8.210 nan 0.000 0.420 111 K N 6.423 126.777 120.400 -0.076 0.000 2.376 111 K HA 0.671 4.990 4.320 -0.000 0.000 0.257 111 K C -1.287 175.243 176.600 -0.117 0.000 0.939 111 K CA -0.621 55.569 56.287 -0.160 0.000 0.809 111 K CB 2.447 34.686 32.500 -0.435 0.000 1.121 111 K HN 0.419 nan 8.250 nan 0.000 0.425 112 L N 4.327 125.442 121.223 -0.180 0.000 2.334 112 L HA 0.567 4.907 4.340 -0.000 0.000 0.275 112 L C -0.456 176.342 176.870 -0.121 0.000 1.036 112 L CA -1.028 53.600 54.840 -0.354 0.000 0.807 112 L CB 0.772 42.338 42.059 -0.821 0.000 1.231 112 L HN 0.382 nan 8.230 nan 0.000 0.438 113 L N 1.230 122.431 121.223 -0.037 0.000 2.354 113 L HA 0.504 4.844 4.340 -0.000 0.000 0.269 113 L C -0.067 176.878 176.870 0.125 0.000 1.005 113 L CA -1.005 53.877 54.840 0.070 0.000 0.819 113 L CB 2.013 44.132 42.059 0.100 0.000 1.311 113 L HN 0.504 nan 8.230 nan 0.000 0.423 114 E N 1.565 121.788 120.200 0.040 0.000 2.391 114 E HA 0.123 4.473 4.350 -0.000 0.000 0.255 114 E C -1.729 174.880 176.600 0.015 0.000 1.187 114 E CA -1.593 54.819 56.400 0.019 0.000 0.941 114 E CB 0.605 30.256 29.700 -0.081 0.000 1.010 114 E HN 0.323 nan 8.360 nan 0.000 0.458 115 P HA -0.141 nan 4.420 nan 0.000 0.218 115 P C 0.632 177.906 177.300 -0.043 0.000 1.148 115 P CA 1.352 64.442 63.100 -0.017 0.000 0.822 115 P CB 0.123 31.809 31.700 -0.023 0.000 0.784 116 N N -1.472 117.178 118.700 -0.082 0.000 2.383 116 N HA 0.094 4.834 4.740 -0.000 0.000 0.192 116 N C 1.223 176.675 175.510 -0.097 0.000 1.141 116 N CA 0.654 53.640 53.050 -0.105 0.000 0.851 116 N CB -0.845 37.547 38.487 -0.160 0.000 0.976 116 N HN 0.189 nan 8.380 nan 0.000 0.465 117 G N 0.108 108.873 108.800 -0.058 0.000 2.217 117 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.246 117 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.246 117 G C 0.216 175.104 174.900 -0.020 0.000 0.990 117 G CA 0.387 45.477 45.100 -0.018 0.000 0.627 117 G HN 0.608 nan 8.290 nan 0.000 0.522 118 M N 0.907 120.447 119.600 -0.100 0.000 2.202 118 M HA 0.626 5.106 4.480 -0.000 0.000 0.316 118 M C 1.010 177.225 176.300 -0.141 0.000 1.138 118 M CA 0.064 55.280 55.300 -0.139 0.000 1.151 118 M CB 0.326 32.785 32.600 -0.233 0.000 1.422 118 M HN 0.613 nan 8.290 nan 0.000 0.471 119 G N 1.758 110.377 108.800 -0.301 0.000 2.368 119 G HA2 0.236 4.196 3.960 -0.000 0.000 0.233 119 G HA3 0.236 4.196 3.960 -0.000 0.000 0.233 119 G C -0.428 174.344 174.900 -0.214 0.000 1.267 119 G CA -0.642 44.226 45.100 -0.386 0.000 0.873 119 G HN 0.767 nan 8.290 nan 0.000 0.539 120 L N 1.360 122.512 121.223 -0.119 0.000 2.559 120 L HA 0.095 4.435 4.340 -0.000 0.000 0.282 120 L C 1.101 177.891 176.870 -0.134 0.000 1.232 120 L CA 0.409 55.175 54.840 -0.124 0.000 0.885 120 L CB 0.183 42.121 42.059 -0.202 0.000 1.131 120 L HN 0.515 nan 8.230 nan 0.000 0.498 121 K N 4.533 124.881 120.400 -0.087 0.000 2.382 121 K HA 0.023 4.343 4.320 -0.000 0.000 0.275 121 K C 1.000 177.563 176.600 -0.062 0.000 1.009 121 K CA -0.562 55.684 56.287 -0.067 0.000 0.970 121 K CB 0.579 33.064 32.500 -0.026 0.000 0.934 121 K HN 0.464 nan 8.250 nan 0.000 0.479 122 K N 2.786 123.156 120.400 -0.051 0.000 2.074 122 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 122 K C 1.569 178.164 176.600 -0.008 0.000 1.048 122 K CA 1.879 58.147 56.287 -0.032 0.000 0.926 122 K CB -0.121 32.370 32.500 -0.016 0.000 0.713 122 K HN 0.551 nan 8.250 nan 0.000 0.444 123 E N 0.311 120.511 120.200 0.001 0.000 2.110 123 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 123 E C 2.090 178.705 176.600 0.025 0.000 0.988 123 E CA 1.116 57.526 56.400 0.017 0.000 0.804 123 E CB -0.177 29.533 29.700 0.017 0.000 0.745 123 E HN 0.290 nan 8.360 nan 0.000 0.458 124 R N 0.422 120.932 120.500 0.016 0.000 2.093 124 R HA -0.008 4.332 4.340 -0.000 0.000 0.224 124 R C 2.318 178.632 176.300 0.022 0.000 1.101 124 R CA 1.091 57.212 56.100 0.034 0.000 0.979 124 R CB -0.152 30.175 30.300 0.044 0.000 0.877 124 R HN 0.239 nan 8.270 nan 0.000 0.441 125 E N 1.138 121.311 120.200 -0.044 0.000 2.153 125 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 125 E C 1.814 178.439 176.600 0.041 0.000 0.988 125 E CA 1.092 57.420 56.400 -0.119 0.000 0.811 125 E CB 0.026 29.588 29.700 -0.231 0.000 0.746 125 E HN 0.361 nan 8.360 nan 0.000 0.466 126 A N 0.879 123.740 122.820 0.068 0.000 1.930 126 A HA -0.127 4.192 4.320 -0.000 0.000 0.217 126 A C 2.093 179.758 177.584 0.136 0.000 1.175 126 A CA 1.097 53.204 52.037 0.116 0.000 0.627 126 A CB -0.440 18.611 19.000 0.084 0.000 0.815 126 A HN 0.319 nan 8.150 nan 0.000 0.443 127 I N -0.549 120.089 120.570 0.113 0.000 2.286 127 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 127 I C 2.293 178.509 176.117 0.165 0.000 1.104 127 I CA 0.864 62.238 61.300 0.124 0.000 1.397 127 I CB -0.422 37.638 38.000 0.101 0.000 1.072 127 I HN 0.124 nan 8.210 nan 0.000 0.417 128 V N 1.063 121.082 119.914 0.176 0.000 2.287 128 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 128 V C 2.411 178.663 176.094 0.263 0.000 1.053 128 V CA 1.971 64.410 62.300 0.232 0.000 1.027 128 V CB -0.731 31.213 31.823 0.201 0.000 0.646 128 V HN 0.447 nan 8.190 nan 0.000 0.447 129 E N -0.245 120.116 120.200 0.269 0.000 2.058 129 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 129 E C 2.295 179.059 176.600 0.273 0.000 0.997 129 E CA 1.553 58.072 56.400 0.198 0.000 0.801 129 E CB -0.168 29.707 29.700 0.292 0.000 0.746 129 E HN 0.716 nan 8.360 nan 0.000 0.450 130 E N 0.852 121.219 120.200 0.278 0.000 2.085 130 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 130 E C 2.179 178.902 176.600 0.205 0.000 0.994 130 E CA 0.853 57.411 56.400 0.263 0.000 0.801 130 E CB 0.002 29.806 29.700 0.174 0.000 0.743 130 E HN 0.199 nan 8.360 nan 0.000 0.453 131 L N -0.021 121.310 121.223 0.180 0.000 2.093 131 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 131 L C 2.464 179.398 176.870 0.106 0.000 1.085 131 L CA 0.803 55.719 54.840 0.127 0.000 0.755 131 L CB -0.491 41.694 42.059 0.211 0.000 0.904 131 L HN 0.220 nan 8.230 nan 0.000 0.435 132 F N 0.562 120.528 119.950 0.027 0.000 2.134 132 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 132 F C 2.130 177.805 175.800 -0.209 0.000 1.097 132 F CA 1.550 59.500 58.000 -0.083 0.000 1.264 132 F CB -0.232 38.555 39.000 -0.355 0.000 1.001 132 F HN -0.131 nan 8.300 nan 0.000 0.479 133 F N 0.920 121.009 119.950 0.231 0.000 2.163 133 F HA -0.034 4.493 4.527 -0.000 0.000 0.297 133 F C 2.263 178.016 175.800 -0.078 0.000 1.094 133 F CA 1.409 59.464 58.000 0.093 0.000 1.290 133 F CB -0.840 38.248 39.000 0.146 0.000 1.017 133 F HN -0.131 nan 8.300 nan 0.000 0.483 134 K N 0.091 120.533 120.400 0.070 0.000 2.366 134 K HA -0.060 4.260 4.320 -0.000 0.000 0.198 134 K C 0.065 176.500 176.600 -0.274 0.000 1.044 134 K CA 0.682 56.929 56.287 -0.066 0.000 0.973 134 K CB -0.185 32.284 32.500 -0.051 0.000 0.767 134 K HN 0.236 nan 8.250 nan 0.000 0.475 135 E N 1.620 121.511 120.200 -0.515 0.000 2.320 135 E HA -0.193 4.157 4.350 -0.000 0.000 0.234 135 E C -0.728 175.155 176.600 -1.195 0.000 1.183 135 E CA 0.392 56.102 56.400 -1.150 0.000 0.713 135 E CB -1.209 28.120 29.700 -0.618 0.000 1.226 135 E HN 0.250 nan 8.360 nan 0.000 0.382 136 D N 0.539 120.428 120.400 -0.851 0.000 2.500 136 D HA 0.235 4.875 4.640 -0.000 0.000 0.219 136 D C -0.972 175.171 176.300 -0.262 0.000 1.137 136 D CA -0.140 53.612 54.000 -0.413 0.000 0.946 136 D CB -0.053 40.644 40.800 -0.172 0.000 1.022 136 D HN -0.026 nan 8.370 nan 0.000 0.518 137 F N 0.883 120.823 119.950 -0.018 0.000 2.480 137 F HA 0.343 4.870 4.527 -0.000 0.000 0.329 137 F C 0.499 176.288 175.800 -0.019 0.000 1.091 137 F CA -1.413 56.576 58.000 -0.018 0.000 0.972 137 F CB 1.235 40.217 39.000 -0.030 0.000 1.150 137 F HN 0.004 nan 8.300 nan 0.000 0.467 138 D N 2.568 123.074 120.400 0.178 0.000 2.500 138 D HA 0.189 4.829 4.640 -0.000 0.000 0.219 138 D C 0.183 176.510 176.300 0.046 0.000 1.137 138 D CA -0.256 53.790 54.000 0.076 0.000 0.946 138 D CB 0.250 41.073 40.800 0.038 0.000 1.022 138 D HN 0.339 nan 8.370 nan 0.000 0.518 139 R N 0.844 121.375 120.500 0.051 0.000 2.537 139 R HA 0.402 4.742 4.340 -0.000 0.000 0.280 139 R C 0.478 176.762 176.300 -0.027 0.000 1.058 139 R CA -0.290 55.820 56.100 0.016 0.000 1.057 139 R CB 0.740 31.060 30.300 0.034 0.000 0.973 139 R HN 0.271 nan 8.270 nan 0.000 0.438 140 A N 3.399 126.186 122.820 -0.055 0.000 2.386 140 A HA 0.143 4.463 4.320 -0.000 0.000 0.248 140 A C -0.061 177.440 177.584 -0.138 0.000 1.082 140 A CA -0.294 51.678 52.037 -0.109 0.000 0.789 140 A CB 0.337 19.266 19.000 -0.119 0.000 1.025 140 A HN 0.624 nan 8.150 nan 0.000 0.490 141 K N 1.431 121.670 120.400 -0.268 0.000 2.276 141 K HA 0.065 4.385 4.320 -0.000 0.000 0.259 141 K C 1.397 177.770 176.600 -0.380 0.000 1.001 141 K CA 0.311 56.378 56.287 -0.366 0.000 0.927 141 K CB 0.398 32.447 32.500 -0.752 0.000 0.969 141 K HN 0.891 nan 8.250 nan 0.000 0.490 142 W N 2.624 123.778 121.300 -0.243 0.000 2.321 142 W HA -0.301 4.359 4.660 -0.000 0.000 0.306 142 W C 1.134 177.606 176.519 -0.079 0.000 1.217 142 W CA 1.268 58.547 57.345 -0.110 0.000 1.257 142 W CB -0.938 28.521 29.460 -0.002 0.000 1.145 142 W HN 0.744 nan 8.180 nan 0.000 0.509 143 Y N 0.597 120.309 120.300 -0.979 0.000 2.502 143 Y HA 0.313 4.863 4.550 -0.000 0.000 0.295 143 Y C 1.417 177.072 175.900 -0.409 0.000 1.193 143 Y CA 0.478 58.040 58.100 -0.896 0.000 1.295 143 Y CB -0.888 36.725 38.460 -1.412 0.000 1.059 143 Y HN -0.106 nan 8.280 nan 0.000 0.514 144 E N 0.795 120.715 120.200 -0.466 0.000 2.583 144 E HA 0.247 4.597 4.350 -0.000 0.000 0.213 144 E C 0.102 176.608 176.600 -0.158 0.000 0.989 144 E CA -0.157 56.086 56.400 -0.262 0.000 0.991 144 E CB 0.571 30.077 29.700 -0.323 0.000 1.040 144 E HN 0.488 nan 8.360 nan 0.000 0.481 145 I N 1.593 122.092 120.570 -0.119 0.000 2.752 145 I HA -0.024 4.146 4.170 -0.000 0.000 0.287 145 I C 1.296 177.384 176.117 -0.048 0.000 1.188 145 I CA 0.212 61.476 61.300 -0.061 0.000 1.427 145 I CB 0.563 38.558 38.000 -0.008 0.000 1.365 145 I HN -0.053 nan 8.210 nan 0.000 0.585 146 G N 5.054 113.824 108.800 -0.049 0.000 2.634 146 G HA2 0.267 4.227 3.960 -0.000 0.000 0.255 146 G HA3 0.267 4.227 3.960 -0.000 0.000 0.255 146 G C -0.525 174.356 174.900 -0.032 0.000 1.205 146 G CA -0.403 44.670 45.100 -0.046 0.000 0.884 146 G HN 0.706 nan 8.290 nan 0.000 0.549 147 E N -1.749 118.430 120.200 -0.035 0.000 2.299 147 E HA 0.522 4.872 4.350 -0.000 0.000 0.265 147 E C -1.114 175.463 176.600 -0.038 0.000 0.911 147 E CA -0.793 55.590 56.400 -0.029 0.000 0.789 147 E CB 2.881 32.566 29.700 -0.025 0.000 1.246 147 E HN 0.292 nan 8.360 nan 0.000 0.427 148 V N 1.816 121.709 119.914 -0.035 0.000 2.823 148 V HA 0.698 4.818 4.120 -0.000 0.000 0.312 148 V C -1.323 174.743 176.094 -0.047 0.000 1.072 148 V CA -0.465 61.808 62.300 -0.045 0.000 0.937 148 V CB 1.712 33.514 31.823 -0.035 0.000 1.013 148 V HN 0.782 nan 8.190 nan 0.000 0.430 149 R N 4.669 125.129 120.500 -0.067 0.000 2.774 149 R HA 0.700 5.040 4.340 -0.000 0.000 0.272 149 R C -1.313 174.939 176.300 -0.081 0.000 1.000 149 R CA -1.053 55.007 56.100 -0.067 0.000 0.906 149 R CB 1.970 32.224 30.300 -0.077 0.000 1.227 149 R HN 0.670 nan 8.270 nan 0.000 0.468 150 R N 0.984 121.449 120.500 -0.058 0.000 2.540 150 R HA 0.372 4.712 4.340 -0.000 0.000 0.287 150 R C -0.737 175.534 176.300 -0.049 0.000 0.980 150 R CA -0.869 55.202 56.100 -0.049 0.000 0.966 150 R CB 1.467 31.755 30.300 -0.020 0.000 1.106 150 R HN 0.549 nan 8.270 nan 0.000 0.480 151 E N 1.425 121.602 120.200 -0.037 0.000 2.275 151 E HA 0.099 4.449 4.350 -0.000 0.000 0.270 151 E C -1.500 175.160 176.600 0.102 0.000 0.882 151 E CA -0.640 55.778 56.400 0.030 0.000 0.758 151 E CB 2.506 32.180 29.700 -0.043 0.000 1.195 151 E HN 0.441 nan 8.360 nan 0.000 0.419 152 D N 3.200 123.675 120.400 0.125 0.000 2.317 152 D HA 0.209 4.849 4.640 -0.000 0.000 0.234 152 D C 0.856 177.258 176.300 0.170 0.000 1.112 152 D CA -0.354 53.712 54.000 0.110 0.000 0.840 152 D CB 0.687 41.527 40.800 0.068 0.000 1.078 152 D HN 0.532 nan 8.370 nan 0.000 0.486 153 I N 1.242 121.916 120.570 0.174 0.000 4.082 153 I HA 0.065 4.234 4.170 -0.000 0.000 0.337 153 I C 1.241 177.423 176.117 0.107 0.000 1.352 153 I CA -0.410 61.019 61.300 0.214 0.000 1.097 153 I CB 0.256 38.451 38.000 0.325 0.000 1.048 153 I HN 0.149 nan 8.210 nan 0.000 0.393 154 I N 2.441 123.049 120.570 0.064 0.000 2.091 154 I HA -0.288 3.881 4.170 -0.000 0.000 0.239 154 I C 2.564 178.697 176.117 0.026 0.000 1.061 154 I CA 1.845 63.172 61.300 0.045 0.000 1.317 154 I CB -1.310 36.689 38.000 -0.001 0.000 1.031 154 I HN 0.435 nan 8.210 nan 0.000 0.401 155 K N 0.917 121.314 120.400 -0.004 0.000 2.026 155 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 155 K C -0.430 176.132 176.600 -0.063 0.000 1.048 155 K CA 1.469 57.737 56.287 -0.031 0.000 0.929 155 K CB -0.866 31.622 32.500 -0.019 0.000 0.713 155 K HN 0.163 nan 8.250 nan 0.000 0.439 156 P HA -0.171 nan 4.420 nan 0.000 0.216 156 P C 0.870 177.904 177.300 -0.443 0.000 1.150 156 P CA 1.044 64.083 63.100 -0.102 0.000 0.837 156 P CB -0.115 31.611 31.700 0.043 0.000 0.786 157 Y N 0.224 120.100 120.300 -0.708 0.000 2.163 157 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 157 Y C 2.070 177.614 175.900 -0.593 0.000 1.136 157 Y CA 1.322 58.791 58.100 -1.051 0.000 1.147 157 Y CB -1.024 37.066 38.460 -0.616 0.000 0.987 157 Y HN -0.190 nan 8.280 nan 0.000 0.509 158 I N 0.180 120.527 120.570 -0.372 0.000 2.179 158 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 158 I C 2.299 178.224 176.117 -0.320 0.000 1.088 158 I CA 1.514 62.601 61.300 -0.355 0.000 1.357 158 I CB -0.387 37.534 38.000 -0.132 0.000 1.051 158 I HN 0.234 nan 8.210 nan 0.000 0.409 159 E N 0.885 120.942 120.200 -0.238 0.000 2.110 159 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 159 E C 2.312 178.800 176.600 -0.187 0.000 0.988 159 E CA 1.421 57.723 56.400 -0.163 0.000 0.804 159 E CB -0.286 29.360 29.700 -0.090 0.000 0.745 159 E HN 0.513 nan 8.360 nan 0.000 0.458 160 A N 1.031 123.679 122.820 -0.287 0.000 1.933 160 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 160 A C 2.304 179.746 177.584 -0.236 0.000 1.175 160 A CA 0.966 52.885 52.037 -0.196 0.000 0.628 160 A CB -0.506 18.320 19.000 -0.290 0.000 0.814 160 A HN 0.158 nan 8.150 nan 0.000 0.444 161 I N -0.732 119.579 120.570 -0.431 0.000 2.193 161 I HA -0.237 3.933 4.170 -0.000 0.000 0.240 161 I C 2.409 178.347 176.117 -0.298 0.000 1.084 161 I CA 1.487 62.499 61.300 -0.480 0.000 1.365 161 I CB -0.334 37.293 38.000 -0.622 0.000 1.064 161 I HN 0.264 nan 8.210 nan 0.000 0.410 162 K N 0.899 121.159 120.400 -0.233 0.000 2.113 162 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 162 K C 2.103 178.643 176.600 -0.101 0.000 1.047 162 K CA 1.940 58.142 56.287 -0.142 0.000 0.928 162 K CB -0.327 32.109 32.500 -0.107 0.000 0.716 162 K HN 0.396 nan 8.250 nan 0.000 0.446 163 S N 0.658 116.304 115.700 -0.090 0.000 2.500 163 S HA -0.090 4.380 4.470 -0.000 0.000 0.239 163 S C 1.670 176.246 174.600 -0.040 0.000 0.989 163 S CA 1.073 59.246 58.200 -0.044 0.000 0.951 163 S CB 0.012 63.203 63.200 -0.015 0.000 0.759 163 S HN 0.089 nan 8.310 nan 0.000 0.523 164 K N 0.947 121.299 120.400 -0.079 0.000 2.356 164 K HA 0.283 4.603 4.320 -0.000 0.000 0.195 164 K C 0.558 177.121 176.600 -0.061 0.000 1.037 164 K CA 0.380 56.623 56.287 -0.072 0.000 1.014 164 K CB 0.661 33.074 32.500 -0.145 0.000 0.815 164 K HN 0.570 nan 8.250 nan 0.000 0.507 165 V N -2.330 117.545 119.914 -0.065 0.000 3.113 165 V HA 0.451 4.571 4.120 -0.000 0.000 0.316 165 V C -0.474 175.612 176.094 -0.014 0.000 1.125 165 V CA -1.235 61.043 62.300 -0.036 0.000 1.026 165 V CB 1.823 33.620 31.823 -0.043 0.000 1.080 165 V HN -0.148 nan 8.190 nan 0.000 0.444 166 D N 1.076 121.478 120.400 0.003 0.000 2.470 166 D HA 0.232 4.871 4.640 -0.000 0.000 0.226 166 D C 1.076 177.385 176.300 0.015 0.000 1.196 166 D CA 0.202 54.208 54.000 0.010 0.000 0.979 166 D CB 0.747 41.557 40.800 0.016 0.000 1.059 166 D HN 0.434 nan 8.370 nan 0.000 0.515 167 V N 3.454 123.372 119.914 0.007 0.000 2.407 167 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 167 V C 2.280 178.385 176.094 0.018 0.000 1.055 167 V CA 1.290 63.596 62.300 0.011 0.000 1.049 167 V CB -0.217 31.606 31.823 0.000 0.000 0.662 167 V HN 0.438 nan 8.190 nan 0.000 0.455 168 E N 0.539 120.748 120.200 0.014 0.000 2.077 168 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 168 E C 2.385 178.997 176.600 0.020 0.000 0.989 168 E CA 1.551 57.960 56.400 0.015 0.000 0.800 168 E CB -0.625 29.081 29.700 0.011 0.000 0.746 168 E HN 0.579 nan 8.360 nan 0.000 0.452 169 A N 1.084 123.918 122.820 0.022 0.000 1.902 169 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 169 A C 2.358 179.968 177.584 0.043 0.000 1.181 169 A CA 1.225 53.278 52.037 0.026 0.000 0.623 169 A CB -0.642 18.373 19.000 0.024 0.000 0.818 169 A HN 0.191 nan 8.150 nan 0.000 0.443 170 I N -0.638 119.966 120.570 0.057 0.000 2.202 170 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 170 I C 2.431 178.592 176.117 0.074 0.000 1.091 170 I CA 1.551 62.903 61.300 0.087 0.000 1.368 170 I CB -0.303 37.750 38.000 0.089 0.000 1.058 170 I HN 0.259 nan 8.210 nan 0.000 0.410 171 K N 0.804 121.233 120.400 0.049 0.000 2.097 171 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 171 K C 2.168 178.790 176.600 0.035 0.000 1.049 171 K CA 1.293 57.603 56.287 0.038 0.000 0.933 171 K CB -0.142 32.373 32.500 0.024 0.000 0.717 171 K HN 0.215 nan 8.250 nan 0.000 0.442 172 K N 0.767 121.186 120.400 0.032 0.000 2.026 172 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 172 K C 2.317 178.936 176.600 0.031 0.000 1.048 172 K CA 1.045 57.346 56.287 0.024 0.000 0.929 172 K CB 0.110 32.620 32.500 0.016 0.000 0.713 172 K HN -0.115 nan 8.250 nan 0.000 0.439 173 R N 1.529 122.056 120.500 0.046 0.000 2.093 173 R HA -0.050 4.289 4.340 -0.000 0.000 0.224 173 R C 0.126 176.486 176.300 0.099 0.000 1.101 173 R CA 1.076 57.212 56.100 0.060 0.000 0.979 173 R CB -0.328 30.011 30.300 0.065 0.000 0.877 173 R HN 0.277 nan 8.270 nan 0.000 0.441 174 K N 0.753 121.215 120.400 0.103 0.000 3.393 174 K HA -0.101 4.219 4.320 -0.000 0.000 0.272 174 K C -2.437 174.256 176.600 0.156 0.000 1.004 174 K CA 0.307 56.652 56.287 0.098 0.000 0.764 174 K CB -0.558 31.973 32.500 0.052 0.000 1.373 174 K HN 0.167 nan 8.250 nan 0.000 0.458 175 P HA -0.033 nan 4.420 nan 0.000 0.269 175 P C -0.517 176.875 177.300 0.153 0.000 1.215 175 P CA -0.095 63.181 63.100 0.293 0.000 0.780 175 P CB 0.351 32.284 31.700 0.388 0.000 0.898 176 F N 3.688 123.575 119.950 -0.105 0.000 2.332 176 F HA 0.352 4.879 4.527 0.000 0.000 0.368 176 F C -1.153 174.414 175.800 -0.387 0.000 1.110 176 F CA -1.654 56.239 58.000 -0.178 0.000 1.087 176 F CB 0.139 39.079 39.000 -0.101 0.000 1.235 176 F HN -0.061 nan 8.300 nan 0.000 0.470 177 V N 6.504 126.286 119.914 -0.219 0.000 2.513 177 V HA 0.520 4.640 4.120 -0.000 0.000 0.299 177 V C -0.437 175.439 176.094 -0.363 0.000 1.035 177 V CA -0.928 61.002 62.300 -0.616 0.000 0.889 177 V CB 1.770 33.208 31.823 -0.642 0.000 0.988 177 V HN 0.451 nan 8.190 nan 0.000 0.440 178 V N 4.923 124.584 119.914 -0.421 0.000 2.435 178 V HA 0.594 4.714 4.120 -0.000 0.000 0.290 178 V C -0.291 175.824 176.094 0.036 0.000 1.030 178 V CA -0.459 61.736 62.300 -0.177 0.000 0.881 178 V CB 1.854 33.520 31.823 -0.261 0.000 0.983 178 V HN 0.625 nan 8.190 nan 0.000 0.445 179 V N 3.314 123.277 119.914 0.082 0.000 2.656 179 V HA 0.515 4.635 4.120 -0.000 0.000 0.307 179 V C -0.865 175.178 176.094 -0.084 0.000 1.051 179 V CA -0.600 61.718 62.300 0.031 0.000 0.893 179 V CB 2.187 33.971 31.823 -0.065 0.000 0.999 179 V HN 0.898 nan 8.190 nan 0.000 0.426 180 D N 2.584 122.760 120.400 -0.373 0.000 2.425 180 D HA 0.299 4.939 4.640 -0.000 0.000 0.240 180 D C 0.761 176.877 176.300 -0.307 0.000 1.080 180 D CA -0.150 53.557 54.000 -0.487 0.000 0.836 180 D CB 2.241 42.388 40.800 -1.089 0.000 1.125 180 D HN 0.698 nan 8.370 nan 0.000 0.525 181 T N -0.279 114.177 114.554 -0.163 0.000 3.122 181 T HA 0.069 4.419 4.350 -0.000 0.000 0.250 181 T C 0.869 175.551 174.700 -0.030 0.000 1.067 181 T CA 0.087 62.136 62.100 -0.085 0.000 0.966 181 T CB -0.150 68.695 68.868 -0.039 0.000 1.002 181 T HN 0.322 nan 8.240 nan 0.000 0.542 182 S N 2.189 117.858 115.700 -0.052 0.000 3.549 182 S HA -0.295 4.175 4.470 -0.000 0.000 0.366 182 S C 0.575 175.280 174.600 0.176 0.000 1.012 182 S CA 0.992 59.208 58.200 0.027 0.000 1.141 182 S CB -2.513 60.681 63.200 -0.011 0.000 0.910 182 S HN 0.958 nan 8.310 nan 0.000 0.471 183 N N -1.733 117.037 118.700 0.118 0.000 2.678 183 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 183 N C 0.463 176.059 175.510 0.144 0.000 1.136 183 N CA 0.950 54.068 53.050 0.113 0.000 0.757 183 N CB -1.391 37.164 38.487 0.114 0.000 1.135 183 N HN 0.798 nan 8.380 nan 0.000 0.565 184 G N -0.903 108.010 108.800 0.188 0.000 2.583 184 G HA2 0.651 4.611 3.960 -0.000 0.000 0.280 184 G HA3 0.651 4.611 3.960 -0.000 0.000 0.280 184 G C 0.994 175.958 174.900 0.107 0.000 1.376 184 G CA -0.103 45.122 45.100 0.209 0.000 1.043 184 G HN 0.197 nan 8.290 nan 0.000 0.538 185 A N -0.980 121.900 122.820 0.099 0.000 2.024 185 A HA 0.080 4.400 4.320 -0.000 0.000 0.220 185 A C 2.428 180.051 177.584 0.064 0.000 1.164 185 A CA 2.204 54.279 52.037 0.063 0.000 0.643 185 A CB -0.876 18.152 19.000 0.046 0.000 0.806 185 A HN 1.077 nan 8.150 nan 0.000 0.451 186 G N -0.975 107.864 108.800 0.065 0.000 2.559 186 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.216 186 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.216 186 G C 1.496 176.437 174.900 0.068 0.000 1.126 186 G CA 0.991 46.130 45.100 0.066 0.000 0.778 186 G HN 0.489 nan 8.290 nan 0.000 0.543 187 S N 0.303 116.042 115.700 0.066 0.000 2.447 187 S HA 0.042 4.512 4.470 -0.000 0.000 0.233 187 S C 1.966 176.657 174.600 0.152 0.000 1.006 187 S CA 0.419 58.659 58.200 0.067 0.000 0.957 187 S CB -0.072 63.162 63.200 0.057 0.000 0.773 187 S HN 0.373 nan 8.310 nan 0.000 0.507 188 L N 1.065 122.388 121.223 0.166 0.000 2.567 188 L HA 0.080 4.420 4.340 -0.000 0.000 0.225 188 L C 2.152 179.203 176.870 0.302 0.000 1.119 188 L CA 0.928 55.903 54.840 0.225 0.000 0.871 188 L CB -0.536 41.583 42.059 0.101 0.000 1.036 188 L HN 0.460 nan 8.230 nan 0.000 0.459 189 T N -4.263 110.453 114.554 0.269 0.000 3.321 189 T HA 0.030 4.380 4.350 -0.000 0.000 0.251 189 T C 1.534 176.355 174.700 0.201 0.000 0.999 189 T CA -0.182 62.081 62.100 0.272 0.000 1.186 189 T CB -0.357 68.666 68.868 0.259 0.000 1.163 189 T HN -0.046 nan 8.240 nan 0.000 0.399 190 L N 3.107 124.392 121.223 0.103 0.000 2.013 190 L HA 0.086 4.425 4.340 -0.000 0.000 0.212 190 L C -0.958 175.882 176.870 -0.050 0.000 1.073 190 L CA 2.151 57.002 54.840 0.019 0.000 0.753 190 L CB -1.288 40.767 42.059 -0.007 0.000 0.890 190 L HN 0.186 nan 8.230 nan 0.000 0.432 191 P HA -0.171 nan 4.420 nan 0.000 0.216 191 P C 1.048 178.144 177.300 -0.341 0.000 1.150 191 P CA 1.594 64.512 63.100 -0.302 0.000 0.837 191 P CB -0.135 31.267 31.700 -0.497 0.000 0.786 192 Y N -1.164 119.132 120.300 -0.007 0.000 2.243 192 Y HA -0.043 4.507 4.550 -0.000 0.000 0.293 192 Y C 2.266 178.151 175.900 -0.025 0.000 1.124 192 Y CA 0.456 58.549 58.100 -0.012 0.000 1.159 192 Y CB -1.439 37.018 38.460 -0.006 0.000 1.008 192 Y HN -0.149 nan 8.280 nan 0.000 0.527 193 L N 0.127 121.404 121.223 0.090 0.000 2.012 193 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 193 L C 1.972 178.837 176.870 -0.008 0.000 1.073 193 L CA 1.734 56.579 54.840 0.008 0.000 0.748 193 L CB -0.950 41.086 42.059 -0.039 0.000 0.891 193 L HN 0.229 nan 8.230 nan 0.000 0.431 194 L N -0.714 120.497 121.223 -0.019 0.000 2.046 194 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 194 L C 2.873 179.736 176.870 -0.011 0.000 1.077 194 L CA 1.543 56.372 54.840 -0.018 0.000 0.747 194 L CB -0.553 41.481 42.059 -0.042 0.000 0.896 194 L HN 0.341 nan 8.230 nan 0.000 0.432 195 R N 0.337 120.827 120.500 -0.017 0.000 2.075 195 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 195 R C 2.048 178.357 176.300 0.013 0.000 1.126 195 R CA 1.478 57.575 56.100 -0.005 0.000 0.963 195 R CB -0.041 30.256 30.300 -0.005 0.000 0.858 195 R HN 0.432 nan 8.270 nan 0.000 0.435 196 E N 0.276 120.490 120.200 0.023 0.000 2.204 196 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 196 E C 1.927 178.531 176.600 0.007 0.000 0.989 196 E CA 0.723 57.133 56.400 0.017 0.000 0.824 196 E CB 0.039 29.749 29.700 0.017 0.000 0.756 196 E HN 0.358 nan 8.360 nan 0.000 0.477 197 L N -0.672 120.554 121.223 0.005 0.000 2.376 197 L HA -0.012 4.328 4.340 -0.000 0.000 0.219 197 L C 1.505 178.390 176.870 0.026 0.000 1.133 197 L CA 0.837 55.684 54.840 0.011 0.000 0.816 197 L CB 0.013 42.083 42.059 0.017 0.000 0.933 197 L HN 0.356 nan 8.230 nan 0.000 0.449 198 G N -1.698 107.116 108.800 0.024 0.000 2.159 198 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.170 198 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.170 198 G C 0.121 175.042 174.900 0.035 0.000 1.007 198 G CA -0.268 44.849 45.100 0.028 0.000 0.672 198 G HN 0.237 nan 8.290 nan 0.000 0.507 199 C N 0.648 119.966 119.300 0.031 0.000 2.422 199 C HA 0.673 5.133 4.460 -0.000 0.000 0.364 199 C C 0.920 175.916 174.990 0.010 0.000 1.251 199 C CA -0.508 58.529 59.018 0.032 0.000 2.441 199 C CB 1.350 29.098 27.740 0.013 0.000 2.393 199 C HN 0.552 nan 8.230 nan 0.000 0.606 200 K N 1.208 121.618 120.400 0.017 0.000 2.227 200 K HA 0.571 4.891 4.320 -0.000 0.000 0.280 200 K C -1.363 175.269 176.600 0.054 0.000 1.041 200 K CA -0.153 56.112 56.287 -0.037 0.000 0.905 200 K CB 0.536 32.927 32.500 -0.181 0.000 1.068 200 K HN 0.565 nan 8.250 nan 0.000 0.470 201 V N 5.959 125.882 119.914 0.015 0.000 2.540 201 V HA 0.462 4.582 4.120 -0.000 0.000 0.302 201 V C -0.422 175.703 176.094 0.052 0.000 1.035 201 V CA -0.983 61.338 62.300 0.036 0.000 0.873 201 V CB 1.604 33.402 31.823 -0.042 0.000 0.992 201 V HN 0.695 nan 8.190 nan 0.000 0.428 202 I N 3.780 124.413 120.570 0.105 0.000 2.509 202 I HA 0.612 4.782 4.170 -0.000 0.000 0.293 202 I C 0.178 176.318 176.117 0.037 0.000 1.020 202 I CA -0.190 61.166 61.300 0.093 0.000 1.088 202 I CB 2.337 40.450 38.000 0.190 0.000 1.267 202 I HN 0.816 nan 8.210 nan 0.000 0.430 203 T N 2.665 117.228 114.554 0.015 0.000 2.908 203 T HA 0.828 5.178 4.350 -0.000 0.000 0.290 203 T C -0.662 174.052 174.700 0.023 0.000 1.034 203 T CA -0.700 61.400 62.100 -0.001 0.000 1.010 203 T CB 2.204 71.040 68.868 -0.054 0.000 1.068 203 T HN 0.205 nan 8.240 nan 0.000 0.481 204 V N 2.961 122.884 119.914 0.015 0.000 2.531 204 V HA 0.454 4.574 4.120 -0.000 0.000 0.301 204 V C -0.201 175.871 176.094 -0.037 0.000 1.034 204 V CA -1.115 61.195 62.300 0.017 0.000 0.865 204 V CB 1.161 33.031 31.823 0.078 0.000 0.995 204 V HN 1.085 nan 8.190 nan 0.000 0.424 205 N N 2.546 121.238 118.700 -0.013 0.000 2.740 205 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 205 N C 0.760 176.263 175.510 -0.011 0.000 1.062 205 N CA 1.008 54.053 53.050 -0.009 0.000 0.704 205 N CB -0.685 37.794 38.487 -0.014 0.000 0.968 205 N HN 1.016 nan 8.380 nan 0.000 0.547 206 A N -0.277 122.535 122.820 -0.014 0.000 2.337 206 A HA -0.009 4.311 4.320 -0.000 0.000 0.227 206 A C 1.074 178.664 177.584 0.011 0.000 1.259 206 A CA 0.011 52.039 52.037 -0.014 0.000 0.870 206 A CB 0.257 19.230 19.000 -0.044 0.000 0.927 206 A HN 0.345 nan 8.150 nan 0.000 0.497 207 Q N 0.916 120.724 119.800 0.013 0.000 2.274 207 Q HA 0.372 4.712 4.340 -0.000 0.000 0.256 207 Q C -3.085 172.923 176.000 0.013 0.000 0.927 207 Q CA -2.508 53.306 55.803 0.018 0.000 0.939 207 Q CB 1.009 29.753 28.738 0.011 0.000 1.201 207 Q HN 0.076 nan 8.270 nan 0.000 0.426 208 P HA 0.124 nan 4.420 nan 0.000 0.267 208 P C -0.898 176.376 177.300 -0.042 0.000 1.209 208 P CA 0.391 63.487 63.100 -0.005 0.000 0.763 208 P CB 0.467 32.172 31.700 0.007 0.000 0.816 209 D N 2.352 122.686 120.400 -0.110 0.000 2.452 209 D HA 0.173 4.813 4.640 -0.000 0.000 0.226 209 D C 1.229 177.290 176.300 -0.399 0.000 1.366 209 D CA -0.481 53.438 54.000 -0.135 0.000 0.986 209 D CB 0.631 41.400 40.800 -0.053 0.000 1.420 209 D HN 0.327 nan 8.370 nan 0.000 0.583 210 G N 1.528 110.081 108.800 -0.412 0.000 2.527 210 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 210 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 210 G C 0.917 175.344 174.900 -0.788 0.000 1.117 210 G CA 0.636 45.284 45.100 -0.753 0.000 0.759 210 G HN 0.532 nan 8.290 nan 0.000 0.556 211 Y N -1.035 119.014 120.300 -0.419 0.000 2.561 211 Y HA 0.228 4.778 4.550 0.000 0.000 0.291 211 Y C 0.600 176.463 175.900 -0.061 0.000 1.141 211 Y CA -0.535 57.459 58.100 -0.176 0.000 1.303 211 Y CB -0.132 38.274 38.460 -0.091 0.000 1.015 211 Y HN 0.095 nan 8.280 nan 0.000 0.547 212 F N -1.351 118.667 119.950 0.114 0.000 2.866 212 F HA -0.249 4.277 4.527 -0.000 0.000 0.254 212 F C -1.830 174.013 175.800 0.072 0.000 1.009 212 F CA -0.584 57.455 58.000 0.065 0.000 0.907 212 F CB -1.451 37.568 39.000 0.032 0.000 0.859 212 F HN 0.099 nan 8.300 nan 0.000 0.842 213 P HA -0.254 nan 4.420 nan 0.000 0.216 213 P C 1.661 179.025 177.300 0.105 0.000 1.153 213 P CA 2.413 65.584 63.100 0.118 0.000 0.858 213 P CB 0.096 31.833 31.700 0.062 0.000 0.789 214 A N -0.627 122.257 122.820 0.107 0.000 1.877 214 A HA -0.088 4.231 4.320 -0.000 0.000 0.216 214 A C 1.218 178.846 177.584 0.074 0.000 1.186 214 A CA 1.418 53.500 52.037 0.076 0.000 0.620 214 A CB -0.442 18.592 19.000 0.057 0.000 0.822 214 A HN 0.280 nan 8.150 nan 0.000 0.443 215 R N -2.512 118.045 120.500 0.096 0.000 3.288 215 R HA 0.027 4.367 4.340 -0.000 0.000 0.284 215 R C -2.157 174.165 176.300 0.036 0.000 0.967 215 R CA -0.703 55.433 56.100 0.061 0.000 0.836 215 R CB -0.486 29.831 30.300 0.028 0.000 1.344 215 R HN 0.117 nan 8.270 nan 0.000 0.534 216 N N 2.578 121.268 118.700 -0.016 0.000 2.356 216 N HA 0.070 4.810 4.740 -0.000 0.000 0.252 216 N C -1.894 173.499 175.510 -0.195 0.000 1.241 216 N CA -0.492 52.479 53.050 -0.131 0.000 0.861 216 N CB 0.452 38.882 38.487 -0.095 0.000 1.075 216 N HN 0.336 nan 8.380 nan 0.000 0.461 217 P HA 0.041 nan 4.420 nan 0.000 0.232 217 P C -0.641 176.567 177.300 -0.153 0.000 1.738 217 P CA 0.399 63.296 63.100 -0.339 0.000 0.948 217 P CB -0.331 30.959 31.700 -0.683 0.000 1.943 218 E N 2.181 122.336 120.200 -0.074 0.000 2.182 218 E HA 0.333 4.683 4.350 -0.000 0.000 0.258 218 E C -2.345 174.245 176.600 -0.016 0.000 0.879 218 E CA -2.773 53.621 56.400 -0.009 0.000 0.754 218 E CB 1.670 31.388 29.700 0.031 0.000 1.162 218 E HN 0.014 nan 8.360 nan 0.000 0.419 219 P HA 0.055 nan 4.420 nan 0.000 0.237 219 P C -0.975 176.408 177.300 0.138 0.000 1.723 219 P CA 0.003 63.129 63.100 0.043 0.000 0.882 219 P CB -0.718 30.993 31.700 0.019 0.000 1.810 220 N N -1.130 117.610 118.700 0.067 0.000 2.445 220 N HA 0.064 4.804 4.740 -0.000 0.000 0.264 220 N C 0.863 176.335 175.510 -0.063 0.000 1.227 220 N CA -0.680 52.382 53.050 0.020 0.000 0.963 220 N CB 1.304 39.761 38.487 -0.049 0.000 1.188 220 N HN -0.031 nan 8.380 nan 0.000 0.491 221 E N 0.398 120.319 120.200 -0.465 0.000 2.097 221 E HA -0.277 4.072 4.350 -0.000 0.000 0.196 221 E C 1.225 177.712 176.600 -0.188 0.000 1.000 221 E CA 1.679 57.726 56.400 -0.589 0.000 0.804 221 E CB 0.050 29.143 29.700 -1.010 0.000 0.740 221 E HN 0.697 nan 8.360 nan 0.000 0.454 222 E N 0.225 120.336 120.200 -0.150 0.000 2.038 222 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 222 E C 1.920 178.509 176.600 -0.018 0.000 1.000 222 E CA 1.493 57.851 56.400 -0.069 0.000 0.803 222 E CB -0.293 29.371 29.700 -0.059 0.000 0.750 222 E HN 0.397 nan 8.360 nan 0.000 0.448 223 N N 0.387 119.083 118.700 -0.006 0.000 2.381 223 N HA -0.072 4.668 4.740 -0.000 0.000 0.182 223 N C 1.183 176.727 175.510 0.058 0.000 1.025 223 N CA 0.376 53.438 53.050 0.020 0.000 0.888 223 N CB 0.078 38.570 38.487 0.009 0.000 0.965 223 N HN 0.094 nan 8.380 nan 0.000 0.438 224 L N 0.632 121.915 121.223 0.100 0.000 2.653 224 L HA 0.119 4.458 4.340 -0.000 0.000 0.231 224 L C 1.983 178.969 176.870 0.192 0.000 1.153 224 L CA -0.047 54.912 54.840 0.200 0.000 0.933 224 L CB -0.021 42.235 42.059 0.327 0.000 1.175 224 L HN 0.096 nan 8.230 nan 0.000 0.473 225 K N 1.063 121.527 120.400 0.106 0.000 2.020 225 K HA -0.249 4.071 4.320 -0.000 0.000 0.212 225 K C 1.706 178.356 176.600 0.084 0.000 1.050 225 K CA 1.922 58.254 56.287 0.076 0.000 0.929 225 K CB 0.255 32.779 32.500 0.040 0.000 0.714 225 K HN 0.179 nan 8.250 nan 0.000 0.443 226 E N 0.055 120.312 120.200 0.095 0.000 2.072 226 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 226 E C 1.625 178.303 176.600 0.130 0.000 0.985 226 E CA 1.066 57.521 56.400 0.091 0.000 0.801 226 E CB -0.399 29.354 29.700 0.088 0.000 0.750 226 E HN 0.325 nan 8.360 nan 0.000 0.452 227 F N 0.940 120.896 119.950 0.011 0.000 2.095 227 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 227 F C 1.983 177.780 175.800 -0.006 0.000 1.104 227 F CA 1.530 59.529 58.000 -0.002 0.000 1.232 227 F CB -0.323 38.679 39.000 0.003 0.000 0.987 227 F HN -0.013 nan 8.300 nan 0.000 0.475 228 M N -0.206 119.371 119.600 -0.039 0.000 2.108 228 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 228 M C 2.079 178.288 176.300 -0.152 0.000 1.066 228 M CA 1.693 56.910 55.300 -0.138 0.000 1.107 228 M CB -0.589 32.028 32.600 0.028 0.000 1.356 228 M HN 0.055 nan 8.290 nan 0.000 0.406 229 E N 0.638 120.794 120.200 -0.073 0.000 2.077 229 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 229 E C 1.965 178.504 176.600 -0.101 0.000 0.989 229 E CA 1.279 57.642 56.400 -0.061 0.000 0.800 229 E CB -0.426 29.263 29.700 -0.018 0.000 0.746 229 E HN 0.592 nan 8.360 nan 0.000 0.452 230 I N 0.643 121.139 120.570 -0.123 0.000 2.286 230 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 230 I C 2.392 178.365 176.117 -0.241 0.000 1.115 230 I CA 0.656 61.875 61.300 -0.135 0.000 1.392 230 I CB -0.289 37.667 38.000 -0.074 0.000 1.065 230 I HN -0.063 nan 8.210 nan 0.000 0.418 231 V N 1.014 120.681 119.914 -0.411 0.000 2.332 231 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 231 V C 2.526 178.446 176.094 -0.292 0.000 1.055 231 V CA 2.050 64.076 62.300 -0.457 0.000 1.038 231 V CB -0.659 30.837 31.823 -0.545 0.000 0.651 231 V HN 0.422 nan 8.190 nan 0.000 0.450 232 K N -0.165 120.115 120.400 -0.199 0.000 2.103 232 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 232 K C 2.222 178.772 176.600 -0.084 0.000 1.052 232 K CA 1.197 57.413 56.287 -0.118 0.000 0.945 232 K CB -0.260 32.194 32.500 -0.076 0.000 0.722 232 K HN 0.416 nan 8.250 nan 0.000 0.443 233 A N 1.239 124.011 122.820 -0.080 0.000 1.902 233 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 233 A C 1.991 179.561 177.584 -0.023 0.000 1.181 233 A CA 1.201 53.214 52.037 -0.040 0.000 0.623 233 A CB -0.565 18.416 19.000 -0.032 0.000 0.818 233 A HN 0.310 nan 8.150 nan 0.000 0.443 234 L N -1.115 120.077 121.223 -0.051 0.000 2.376 234 L HA 0.077 4.417 4.340 -0.000 0.000 0.219 234 L C 1.668 178.574 176.870 0.060 0.000 1.133 234 L CA 0.555 55.404 54.840 0.016 0.000 0.816 234 L CB -0.530 41.508 42.059 -0.035 0.000 0.933 234 L HN 0.616 nan 8.230 nan 0.000 0.449 235 G N 0.523 109.298 108.800 -0.041 0.000 2.198 235 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.257 235 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.257 235 G C 0.324 175.173 174.900 -0.085 0.000 1.042 235 G CA 0.131 45.230 45.100 -0.001 0.000 0.791 235 G HN 0.521 nan 8.290 nan 0.000 0.502 236 A N -0.524 122.019 122.820 -0.461 0.000 2.332 236 A HA 0.593 4.913 4.320 -0.000 0.000 0.258 236 A C 1.314 178.648 177.584 -0.418 0.000 1.087 236 A CA 0.524 52.001 52.037 -0.933 0.000 0.802 236 A CB 0.432 18.669 19.000 -1.271 0.000 1.042 236 A HN 0.195 nan 8.150 nan 0.000 0.489 237 D N -0.419 119.771 120.400 -0.351 0.000 2.178 237 D HA 0.087 4.727 4.640 -0.000 0.000 0.202 237 D C 0.103 176.329 176.300 -0.124 0.000 0.974 237 D CA 2.233 56.154 54.000 -0.132 0.000 0.841 237 D CB -0.235 40.486 40.800 -0.132 0.000 0.953 237 D HN 0.565 nan 8.370 nan 0.000 0.478 238 F N -2.932 116.719 119.950 -0.500 0.000 2.878 238 F HA 0.523 5.050 4.527 0.000 0.000 0.322 238 F C -0.754 174.743 175.800 -0.506 0.000 1.154 238 F CA -1.415 56.233 58.000 -0.588 0.000 0.896 238 F CB 0.822 39.204 39.000 -1.031 0.000 1.313 238 F HN -0.185 nan 8.300 nan 0.000 0.451 239 G N 0.422 109.107 108.800 -0.193 0.000 2.498 239 G HA2 0.716 4.676 3.960 -0.000 0.000 0.312 239 G HA3 0.716 4.676 3.960 -0.000 0.000 0.312 239 G C -2.241 172.696 174.900 0.061 0.000 1.230 239 G CA -1.314 43.684 45.100 -0.171 0.000 0.968 239 G HN 0.904 nan 8.290 nan 0.000 0.481 240 V N -0.128 119.862 119.914 0.127 0.000 2.760 240 V HA 0.803 4.923 4.120 -0.000 0.000 0.309 240 V C -0.079 175.958 176.094 -0.096 0.000 1.077 240 V CA -0.718 61.516 62.300 -0.110 0.000 0.910 240 V CB 1.547 33.211 31.823 -0.265 0.000 1.008 240 V HN 1.281 nan 8.190 nan 0.000 0.424 241 A N 3.922 126.619 122.820 -0.206 0.000 2.386 241 A HA 0.874 5.194 4.320 -0.000 0.000 0.311 241 A C -0.829 176.630 177.584 -0.209 0.000 1.068 241 A CA -0.628 51.228 52.037 -0.302 0.000 0.743 241 A CB 1.773 20.578 19.000 -0.326 0.000 1.258 241 A HN 0.764 nan 8.150 nan 0.000 0.429 242 Q N 0.669 120.366 119.800 -0.171 0.000 2.359 242 Q HA 0.384 4.724 4.340 -0.000 0.000 0.275 242 Q C -0.991 174.969 176.000 -0.067 0.000 1.082 242 Q CA -0.995 54.750 55.803 -0.097 0.000 0.849 242 Q CB 2.039 30.739 28.738 -0.062 0.000 1.377 242 Q HN 0.910 nan 8.270 nan 0.000 0.452 243 D N -0.599 119.782 120.400 -0.031 0.000 2.451 243 D HA 0.098 4.737 4.640 -0.000 0.000 0.259 243 D C 1.037 177.334 176.300 -0.006 0.000 1.201 243 D CA -0.131 53.857 54.000 -0.021 0.000 1.028 243 D CB 0.124 40.929 40.800 0.008 0.000 1.095 243 D HN 0.628 nan 8.370 nan 0.000 0.539 244 G N -0.037 108.743 108.800 -0.034 0.000 2.529 244 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 244 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 244 G C 0.883 175.833 174.900 0.084 0.000 1.177 244 G CA 1.474 46.582 45.100 0.013 0.000 0.773 244 G HN 0.753 nan 8.290 nan 0.000 0.573 245 D N -0.300 120.128 120.400 0.046 0.000 2.340 245 D HA 0.354 4.993 4.640 -0.000 0.000 0.217 245 D C 1.375 177.701 176.300 0.043 0.000 1.081 245 D CA 0.563 54.590 54.000 0.045 0.000 0.842 245 D CB -0.346 40.464 40.800 0.017 0.000 0.934 245 D HN 0.718 nan 8.370 nan 0.000 0.511 246 A N 1.729 124.576 122.820 0.045 0.000 2.832 246 A HA -0.244 4.076 4.320 -0.000 0.000 0.280 246 A C 1.242 178.869 177.584 0.072 0.000 1.464 246 A CA 1.328 53.395 52.037 0.050 0.000 0.804 246 A CB -2.159 16.875 19.000 0.057 0.000 1.020 246 A HN 0.571 nan 8.150 nan 0.000 0.563 247 D N -0.865 119.578 120.400 0.072 0.000 2.305 247 D HA -0.008 4.632 4.640 -0.000 0.000 0.206 247 D C 0.838 177.194 176.300 0.093 0.000 0.974 247 D CA 0.583 54.645 54.000 0.103 0.000 0.871 247 D CB -0.019 40.847 40.800 0.110 0.000 0.947 247 D HN 0.739 nan 8.370 nan 0.000 0.516 248 R N 0.317 120.852 120.500 0.059 0.000 2.536 248 R HA 0.712 5.052 4.340 -0.000 0.000 0.279 248 R C -0.626 175.678 176.300 0.008 0.000 1.001 248 R CA -0.691 55.434 56.100 0.043 0.000 1.027 248 R CB 1.947 32.261 30.300 0.023 0.000 1.096 248 R HN 0.047 nan 8.270 nan 0.000 0.502 249 A N 1.769 124.586 122.820 -0.005 0.000 2.402 249 A HA 0.492 4.812 4.320 -0.000 0.000 0.291 249 A C -1.012 176.467 177.584 -0.176 0.000 1.051 249 A CA -0.624 51.328 52.037 -0.141 0.000 0.716 249 A CB 1.606 20.506 19.000 -0.167 0.000 1.223 249 A HN 0.390 nan 8.150 nan 0.000 0.425 250 V N 2.789 122.541 119.914 -0.269 0.000 2.459 250 V HA 0.557 4.676 4.120 -0.000 0.000 0.295 250 V C -0.840 175.029 176.094 -0.374 0.000 1.029 250 V CA -0.288 61.885 62.300 -0.212 0.000 0.874 250 V CB 1.259 33.016 31.823 -0.110 0.000 0.985 250 V HN 0.743 nan 8.190 nan 0.000 0.438 251 F N 4.804 124.642 119.950 -0.187 0.000 2.425 251 F HA 0.661 5.188 4.527 -0.000 0.000 0.331 251 F C 0.020 175.676 175.800 -0.240 0.000 1.085 251 F CA -0.799 57.100 58.000 -0.168 0.000 1.028 251 F CB 1.570 40.516 39.000 -0.091 0.000 1.177 251 F HN 0.143 nan 8.300 nan 0.000 0.487 252 I N 2.318 122.867 120.570 -0.036 0.000 2.478 252 I HA 0.187 4.356 4.170 -0.000 0.000 0.287 252 I C -0.624 175.413 176.117 -0.133 0.000 1.042 252 I CA -0.977 60.284 61.300 -0.065 0.000 1.067 252 I CB 1.251 39.193 38.000 -0.096 0.000 1.233 252 I HN 0.555 nan 8.210 nan 0.000 0.431 253 D N 4.761 125.163 120.400 0.003 0.000 2.414 253 D HA 0.077 4.717 4.640 -0.000 0.000 0.251 253 D C 0.762 177.066 176.300 0.007 0.000 1.252 253 D CA -0.156 53.893 54.000 0.082 0.000 0.999 253 D CB 0.806 41.793 40.800 0.312 0.000 1.093 253 D HN 0.459 nan 8.370 nan 0.000 0.515 254 E N -0.577 119.660 120.200 0.060 0.000 2.331 254 E HA -0.148 4.202 4.350 -0.000 0.000 0.199 254 E C 0.575 177.170 176.600 -0.008 0.000 1.008 254 E CA 0.911 57.313 56.400 0.004 0.000 0.843 254 E CB -0.545 29.194 29.700 0.065 0.000 0.761 254 E HN 0.356 nan 8.360 nan 0.000 0.507 255 N N 0.117 118.830 118.700 0.022 0.000 2.270 255 N HA 0.115 4.854 4.740 -0.000 0.000 0.198 255 N C 0.732 176.241 175.510 -0.002 0.000 1.117 255 N CA 0.750 53.809 53.050 0.015 0.000 0.845 255 N CB 1.101 39.611 38.487 0.038 0.000 0.980 255 N HN 0.344 nan 8.380 nan 0.000 0.486 256 G N 1.441 110.224 108.800 -0.028 0.000 2.143 256 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.248 256 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.248 256 G C 0.123 175.040 174.900 0.029 0.000 0.991 256 G CA -0.054 45.023 45.100 -0.039 0.000 0.689 256 G HN 0.433 nan 8.290 nan 0.000 0.522 257 R N -0.447 120.088 120.500 0.059 0.000 2.308 257 R HA 0.561 4.901 4.340 -0.000 0.000 0.305 257 R C -0.219 176.180 176.300 0.166 0.000 1.053 257 R CA -0.911 55.259 56.100 0.116 0.000 0.957 257 R CB 0.230 30.593 30.300 0.106 0.000 1.022 257 R HN 0.144 nan 8.270 nan 0.000 0.461 258 F N 5.695 125.684 119.950 0.066 0.000 2.472 258 F HA 0.234 4.761 4.527 -0.000 0.000 0.364 258 F C -0.545 175.323 175.800 0.113 0.000 1.090 258 F CA -0.349 57.705 58.000 0.092 0.000 1.188 258 F CB 0.401 39.446 39.000 0.076 0.000 1.105 258 F HN 0.403 nan 8.300 nan 0.000 0.536 259 I N 5.436 125.904 120.570 -0.170 0.000 2.365 259 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 259 I C -0.027 176.049 176.117 -0.067 0.000 1.004 259 I CA -0.424 60.867 61.300 -0.015 0.000 1.311 259 I CB 1.136 39.193 38.000 0.095 0.000 1.401 259 I HN 0.510 nan 8.210 nan 0.000 0.491 260 Q N 3.183 123.052 119.800 0.115 0.000 2.337 260 Q HA 0.254 4.594 4.340 -0.000 0.000 0.270 260 Q C 1.383 177.459 176.000 0.128 0.000 1.002 260 Q CA 0.852 56.761 55.803 0.177 0.000 0.888 260 Q CB 1.115 29.960 28.738 0.178 0.000 1.222 260 Q HN 0.819 nan 8.270 nan 0.000 0.400 261 G N 2.907 111.804 108.800 0.161 0.000 2.505 261 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.220 261 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.220 261 G C 0.833 175.846 174.900 0.188 0.000 1.145 261 G CA 1.135 46.334 45.100 0.166 0.000 0.761 261 G HN 0.868 nan 8.290 nan 0.000 0.571 262 D N 0.807 121.323 120.400 0.194 0.000 2.218 262 D HA -0.113 4.527 4.640 -0.000 0.000 0.204 262 D C 1.967 178.344 176.300 0.129 0.000 0.976 262 D CA 0.903 55.038 54.000 0.225 0.000 0.853 262 D CB -0.246 40.661 40.800 0.178 0.000 0.939 262 D HN 0.184 nan 8.370 nan 0.000 0.481 263 K N 0.487 120.930 120.400 0.073 0.000 2.025 263 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 263 K C 2.454 179.023 176.600 -0.052 0.000 1.049 263 K CA 1.770 58.052 56.287 -0.008 0.000 0.933 263 K CB -1.153 31.332 32.500 -0.025 0.000 0.714 263 K HN 0.478 nan 8.250 nan 0.000 0.438 264 T N 0.113 114.643 114.554 -0.041 0.000 2.867 264 T HA -0.098 4.251 4.350 -0.000 0.000 0.268 264 T C 1.780 176.500 174.700 0.034 0.000 1.057 264 T CA 0.585 62.603 62.100 -0.137 0.000 1.136 264 T CB -0.415 68.268 68.868 -0.309 0.000 0.874 264 T HN 0.044 nan 8.240 nan 0.000 0.466 265 F N 3.370 123.289 119.950 -0.051 0.000 2.102 265 F HA 0.162 4.689 4.527 -0.000 0.000 0.298 265 F C 2.556 178.321 175.800 -0.057 0.000 1.105 265 F CA 0.503 58.478 58.000 -0.040 0.000 1.239 265 F CB -1.293 37.697 39.000 -0.017 0.000 0.991 265 F HN 0.268 nan 8.300 nan 0.000 0.474 266 A N 0.579 123.291 122.820 -0.180 0.000 1.902 266 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 266 A C 2.212 179.704 177.584 -0.153 0.000 1.181 266 A CA 1.705 53.573 52.037 -0.283 0.000 0.623 266 A CB -1.368 17.520 19.000 -0.187 0.000 0.818 266 A HN 0.463 nan 8.150 nan 0.000 0.443 267 L N -0.253 120.902 121.223 -0.115 0.000 2.042 267 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 267 L C 2.451 179.283 176.870 -0.062 0.000 1.076 267 L CA 1.836 56.607 54.840 -0.115 0.000 0.749 267 L CB -0.356 41.587 42.059 -0.194 0.000 0.893 267 L HN 0.185 nan 8.230 nan 0.000 0.432 268 V N -0.714 119.193 119.914 -0.012 0.000 2.379 268 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 268 V C 2.668 178.773 176.094 0.018 0.000 1.044 268 V CA 1.340 63.673 62.300 0.055 0.000 1.036 268 V CB -1.026 30.889 31.823 0.154 0.000 0.664 268 V HN 0.547 nan 8.190 nan 0.000 0.453 269 A N 0.236 123.040 122.820 -0.027 0.000 1.933 269 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 269 A C 2.014 179.546 177.584 -0.086 0.000 1.175 269 A CA 2.179 54.170 52.037 -0.076 0.000 0.628 269 A CB -0.684 18.180 19.000 -0.225 0.000 0.814 269 A HN 0.601 nan 8.150 nan 0.000 0.444 270 D N -0.104 120.258 120.400 -0.063 0.000 2.104 270 D HA -0.087 4.553 4.640 -0.000 0.000 0.194 270 D C 2.042 178.259 176.300 -0.138 0.000 0.994 270 D CA 1.937 55.934 54.000 -0.006 0.000 0.830 270 D CB -0.246 40.581 40.800 0.045 0.000 0.959 270 D HN 0.333 nan 8.370 nan 0.000 0.452 271 A N -0.163 122.610 122.820 -0.078 0.000 1.877 271 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 271 A C 2.585 180.109 177.584 -0.101 0.000 1.186 271 A CA 1.766 53.759 52.037 -0.073 0.000 0.620 271 A CB -0.896 18.098 19.000 -0.009 0.000 0.822 271 A HN 0.215 nan 8.150 nan 0.000 0.443 272 V N 0.259 120.137 119.914 -0.061 0.000 2.295 272 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 272 V C 2.562 178.590 176.094 -0.111 0.000 1.049 272 V CA 2.000 64.277 62.300 -0.038 0.000 1.024 272 V CB -0.843 30.985 31.823 0.009 0.000 0.648 272 V HN 0.563 nan 8.190 nan 0.000 0.447 273 L N -0.217 120.890 121.223 -0.192 0.000 2.131 273 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 273 L C 2.565 179.198 176.870 -0.394 0.000 1.092 273 L CA 1.699 56.398 54.840 -0.236 0.000 0.759 273 L CB -0.604 41.343 42.059 -0.187 0.000 0.903 273 L HN 0.339 nan 8.230 nan 0.000 0.435 274 K N 0.632 120.639 120.400 -0.654 0.000 2.057 274 K HA -0.182 4.137 4.320 -0.000 0.000 0.206 274 K C 1.897 178.403 176.600 -0.156 0.000 1.050 274 K CA 1.325 57.330 56.287 -0.471 0.000 0.935 274 K CB 0.088 32.374 32.500 -0.357 0.000 0.715 274 K HN 0.314 nan 8.250 nan 0.000 0.439 275 E N 0.460 120.586 120.200 -0.123 0.000 2.077 275 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 275 E C 1.892 178.474 176.600 -0.030 0.000 0.989 275 E CA 1.398 57.769 56.400 -0.049 0.000 0.800 275 E CB 0.033 29.718 29.700 -0.025 0.000 0.746 275 E HN 0.229 nan 8.360 nan 0.000 0.452 276 K N -0.042 120.336 120.400 -0.038 0.000 2.365 276 K HA -0.021 4.299 4.320 -0.000 0.000 0.197 276 K C 0.710 177.306 176.600 -0.007 0.000 1.042 276 K CA 0.798 57.077 56.287 -0.013 0.000 0.987 276 K CB 0.242 32.739 32.500 -0.007 0.000 0.779 276 K HN 0.195 nan 8.250 nan 0.000 0.484 277 G N 0.242 109.033 108.800 -0.015 0.000 2.272 277 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.280 277 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.280 277 G C 0.353 175.273 174.900 0.032 0.000 1.067 277 G CA 0.344 45.456 45.100 0.019 0.000 0.902 277 G HN 0.888 nan 8.290 nan 0.000 0.500 278 G N -1.881 106.938 108.800 0.031 0.000 2.255 278 G HA2 0.624 4.583 3.960 -0.000 0.000 0.216 278 G HA3 0.624 4.583 3.960 -0.000 0.000 0.216 278 G C 0.760 175.672 174.900 0.020 0.000 1.307 278 G CA 1.085 46.209 45.100 0.040 0.000 1.162 278 G HN 2.701 nan 8.290 nan 0.000 0.494 279 G N -1.606 107.205 108.800 0.018 0.000 2.384 279 G HA2 0.511 4.471 3.960 -0.000 0.000 0.204 279 G HA3 0.511 4.471 3.960 -0.000 0.000 0.204 279 G C -1.274 173.634 174.900 0.013 0.000 1.237 279 G CA 0.362 45.470 45.100 0.013 0.000 1.060 279 G HN 2.280 nan 8.290 nan 0.000 0.514 280 L N -0.068 121.162 121.223 0.012 0.000 2.439 280 L HA 0.867 5.207 4.340 -0.000 0.000 0.270 280 L C -0.641 176.239 176.870 0.018 0.000 0.972 280 L CA -0.741 54.106 54.840 0.011 0.000 0.836 280 L CB 1.635 43.698 42.059 0.007 0.000 1.255 280 L HN 1.016 nan 8.230 nan 0.000 0.404 281 L N 5.995 127.230 121.223 0.019 0.000 2.282 281 L HA 0.768 5.107 4.340 -0.000 0.000 0.288 281 L C -1.238 175.662 176.870 0.049 0.000 1.033 281 L CA -0.570 54.294 54.840 0.039 0.000 0.807 281 L CB 1.559 43.628 42.059 0.017 0.000 1.209 281 L HN 0.524 nan 8.230 nan 0.000 0.423 282 V N 4.556 124.515 119.914 0.074 0.000 2.459 282 V HA 0.676 4.796 4.120 -0.000 0.000 0.295 282 V C 0.059 176.207 176.094 0.089 0.000 1.029 282 V CA -0.245 62.087 62.300 0.053 0.000 0.874 282 V CB 1.529 33.366 31.823 0.023 0.000 0.985 282 V HN 0.923 nan 8.190 nan 0.000 0.438 283 T N 2.236 116.829 114.554 0.064 0.000 2.645 283 T HA 0.573 4.923 4.350 -0.000 0.000 0.300 283 T C -0.287 174.417 174.700 0.006 0.000 1.210 283 T CA 0.306 62.453 62.100 0.078 0.000 1.034 283 T CB 1.963 70.952 68.868 0.203 0.000 1.537 283 T HN 0.915 nan 8.240 nan 0.000 0.492 284 T N -0.576 113.972 114.554 -0.010 0.000 2.923 284 T HA 0.483 4.833 4.350 -0.000 0.000 0.281 284 T C 1.746 176.374 174.700 -0.120 0.000 0.995 284 T CA 0.064 62.124 62.100 -0.066 0.000 0.985 284 T CB 0.799 69.621 68.868 -0.075 0.000 1.114 284 T HN 0.940 nan 8.240 nan 0.000 0.548 285 V N -1.492 118.317 119.914 -0.174 0.000 2.913 285 V HA 0.189 4.309 4.120 -0.000 0.000 0.260 285 V C 2.343 178.190 176.094 -0.411 0.000 1.098 285 V CA 1.361 63.492 62.300 -0.282 0.000 1.121 285 V CB -1.745 29.917 31.823 -0.268 0.000 0.714 285 V HN 1.006 nan 8.190 nan 0.000 0.487 286 A N -0.159 122.487 122.820 -0.290 0.000 2.275 286 A HA 0.277 4.596 4.320 -0.000 0.000 0.212 286 A C 1.241 178.805 177.584 -0.034 0.000 1.201 286 A CA 0.564 52.444 52.037 -0.261 0.000 0.843 286 A CB -0.570 18.257 19.000 -0.288 0.000 0.873 286 A HN 0.530 nan 8.150 nan 0.000 0.492 287 T N 0.779 115.316 114.554 -0.028 0.000 2.910 287 T HA 0.312 4.662 4.350 -0.000 0.000 0.293 287 T C 0.572 175.367 174.700 0.159 0.000 1.015 287 T CA 0.078 62.237 62.100 0.098 0.000 1.094 287 T CB 1.150 70.083 68.868 0.109 0.000 0.968 287 T HN 0.321 nan 8.240 nan 0.000 0.521 288 S N 1.264 117.069 115.700 0.176 0.000 2.563 288 S HA -0.015 4.455 4.470 -0.000 0.000 0.284 288 S C 1.414 175.984 174.600 -0.050 0.000 1.331 288 S CA -0.254 58.004 58.200 0.097 0.000 1.047 288 S CB -0.081 63.097 63.200 -0.037 0.000 0.859 288 S HN 0.700 nan 8.310 nan 0.000 0.514 289 N N 1.771 120.356 118.700 -0.192 0.000 2.453 289 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 289 N C 1.528 176.868 175.510 -0.283 0.000 1.041 289 N CA 0.575 53.499 53.050 -0.210 0.000 0.900 289 N CB -0.245 38.136 38.487 -0.176 0.000 0.961 289 N HN 0.575 nan 8.380 nan 0.000 0.443 290 L N 1.130 122.086 121.223 -0.444 0.000 2.081 290 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 290 L C 1.707 178.526 176.870 -0.085 0.000 1.080 290 L CA 1.612 56.399 54.840 -0.087 0.000 0.754 290 L CB -0.478 41.563 42.059 -0.030 0.000 0.893 290 L HN 0.187 nan 8.230 nan 0.000 0.433 291 L N -0.637 120.494 121.223 -0.154 0.000 2.141 291 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 291 L C 2.309 179.106 176.870 -0.122 0.000 1.094 291 L CA 1.506 56.218 54.840 -0.213 0.000 0.763 291 L CB -1.615 40.270 42.059 -0.291 0.000 0.908 291 L HN 0.388 nan 8.230 nan 0.000 0.437 292 D N 0.148 120.505 120.400 -0.070 0.000 2.117 292 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 292 D C 1.634 177.927 176.300 -0.011 0.000 0.987 292 D CA 1.107 55.089 54.000 -0.030 0.000 0.829 292 D CB 0.145 40.943 40.800 -0.003 0.000 0.961 292 D HN 0.323 nan 8.370 nan 0.000 0.460 293 D N 0.774 121.181 120.400 0.012 0.000 2.123 293 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 293 D C 2.208 178.495 176.300 -0.022 0.000 0.992 293 D CA 0.430 54.445 54.000 0.024 0.000 0.833 293 D CB -0.112 40.740 40.800 0.087 0.000 0.954 293 D HN 0.216 nan 8.370 nan 0.000 0.455 294 I N 1.294 121.844 120.570 -0.033 0.000 2.226 294 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 294 I C 2.526 178.659 176.117 0.028 0.000 1.100 294 I CA 0.637 61.925 61.300 -0.020 0.000 1.374 294 I CB -1.322 36.647 38.000 -0.050 0.000 1.057 294 I HN -0.118 nan 8.210 nan 0.000 0.413 295 A N 1.048 123.869 122.820 0.001 0.000 1.877 295 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 295 A C 2.314 179.908 177.584 0.015 0.000 1.186 295 A CA 1.387 53.440 52.037 0.026 0.000 0.620 295 A CB -0.396 18.600 19.000 -0.006 0.000 0.822 295 A HN 0.229 nan 8.150 nan 0.000 0.443 296 K N 0.095 120.486 120.400 -0.016 0.000 2.032 296 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 296 K C 1.980 178.537 176.600 -0.072 0.000 1.048 296 K CA 1.769 58.039 56.287 -0.028 0.000 0.927 296 K CB -0.544 31.942 32.500 -0.022 0.000 0.712 296 K HN 0.643 nan 8.250 nan 0.000 0.441 297 K N 0.500 120.812 120.400 -0.147 0.000 2.173 297 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 297 K C 1.121 177.451 176.600 -0.450 0.000 1.046 297 K CA 1.493 57.589 56.287 -0.318 0.000 0.929 297 K CB 0.008 32.243 32.500 -0.441 0.000 0.720 297 K HN 0.323 nan 8.250 nan 0.000 0.453 298 H N -1.760 117.300 119.070 -0.017 0.000 2.672 298 H HA 0.171 4.727 4.556 -0.000 0.000 0.277 298 H C 0.755 176.077 175.328 -0.010 0.000 1.074 298 H CA 0.553 56.593 56.048 -0.014 0.000 1.173 298 H CB 1.126 30.878 29.762 -0.017 0.000 1.558 298 H HN 0.462 nan 8.280 nan 0.000 0.539 299 G N 1.454 110.283 108.800 0.048 0.000 2.198 299 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 299 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 299 G C 0.360 175.284 174.900 0.039 0.000 1.025 299 G CA 0.364 45.484 45.100 0.033 0.000 0.769 299 G HN 0.672 nan 8.290 nan 0.000 0.507 300 A N -0.571 122.279 122.820 0.050 0.000 2.295 300 A HA 0.785 5.105 4.320 -0.000 0.000 0.318 300 A C 0.569 178.163 177.584 0.017 0.000 1.134 300 A CA -0.312 51.746 52.037 0.036 0.000 0.827 300 A CB 0.823 19.849 19.000 0.044 0.000 1.136 300 A HN 0.388 nan 8.150 nan 0.000 0.493 301 K N 0.053 120.459 120.400 0.010 0.000 2.107 301 K HA 0.565 4.885 4.320 -0.000 0.000 0.251 301 K C -0.976 175.624 176.600 -0.001 0.000 1.012 301 K CA -0.374 55.914 56.287 0.002 0.000 0.920 301 K CB 1.297 33.796 32.500 -0.001 0.000 1.033 301 K HN 0.380 nan 8.250 nan 0.000 0.478 302 V N 2.364 122.273 119.914 -0.008 0.000 2.656 302 V HA 0.387 4.507 4.120 -0.000 0.000 0.307 302 V C -0.718 175.366 176.094 -0.016 0.000 1.051 302 V CA -0.853 61.441 62.300 -0.011 0.000 0.893 302 V CB 1.752 33.564 31.823 -0.020 0.000 0.999 302 V HN 0.746 nan 8.190 nan 0.000 0.426 303 M N 5.133 124.726 119.600 -0.013 0.000 2.253 303 M HA 0.590 5.070 4.480 -0.000 0.000 0.314 303 M C -1.018 175.265 176.300 -0.028 0.000 1.019 303 M CA -0.570 54.717 55.300 -0.022 0.000 0.932 303 M CB 1.357 33.947 32.600 -0.016 0.000 1.606 303 M HN 0.482 nan 8.290 nan 0.000 0.430 304 R N 3.500 123.970 120.500 -0.049 0.000 2.246 304 R HA 0.371 4.711 4.340 -0.000 0.000 0.332 304 R C -0.216 176.042 176.300 -0.070 0.000 0.974 304 R CA -0.207 55.851 56.100 -0.069 0.000 0.837 304 R CB 1.237 31.474 30.300 -0.105 0.000 1.145 304 R HN 0.844 nan 8.270 nan 0.000 0.467 305 T N -0.732 113.784 114.554 -0.063 0.000 2.884 305 T HA 0.425 4.775 4.350 -0.000 0.000 0.277 305 T C 0.466 175.121 174.700 -0.075 0.000 0.976 305 T CA -0.836 61.227 62.100 -0.061 0.000 0.956 305 T CB 1.521 70.361 68.868 -0.047 0.000 1.113 305 T HN 0.247 nan 8.240 nan 0.000 0.554 306 K N 0.203 120.563 120.400 -0.068 0.000 2.180 306 K HA 0.452 4.771 4.320 -0.000 0.000 0.251 306 K C -0.345 176.212 176.600 -0.071 0.000 1.014 306 K CA -0.718 55.526 56.287 -0.072 0.000 0.913 306 K CB 0.523 32.988 32.500 -0.058 0.000 1.008 306 K HN 0.331 nan 8.250 nan 0.000 0.490 307 V N 0.804 120.672 119.914 -0.077 0.000 2.649 307 V HA 0.521 4.641 4.120 -0.000 0.000 0.292 307 V C 0.561 176.628 176.094 -0.046 0.000 1.055 307 V CA 0.243 62.500 62.300 -0.072 0.000 1.023 307 V CB 0.830 32.596 31.823 -0.095 0.000 0.992 307 V HN 1.020 nan 8.190 nan 0.000 0.480 308 G N 3.302 112.080 108.800 -0.036 0.000 2.337 308 G HA2 0.157 4.117 3.960 -0.000 0.000 0.310 308 G HA3 0.157 4.117 3.960 -0.000 0.000 0.310 308 G C -1.564 173.322 174.900 -0.023 0.000 1.534 308 G CA -1.052 44.037 45.100 -0.019 0.000 0.982 308 G HN 0.638 nan 8.290 nan 0.000 0.672 309 D N 0.334 120.731 120.400 -0.004 0.000 2.414 309 D HA 0.494 5.134 4.640 -0.000 0.000 0.242 309 D C 1.742 177.985 176.300 -0.095 0.000 1.129 309 D CA 0.933 54.924 54.000 -0.016 0.000 0.885 309 D CB 0.746 41.588 40.800 0.068 0.000 1.198 309 D HN 0.803 nan 8.370 nan 0.000 0.437 310 L N 0.641 121.764 121.223 -0.166 0.000 5.198 310 L HA -0.346 3.994 4.340 -0.000 0.000 0.414 310 L C 1.485 178.275 176.870 -0.133 0.000 0.922 310 L CA 0.438 55.140 54.840 -0.230 0.000 1.585 310 L CB -1.291 40.575 42.059 -0.322 0.000 1.671 310 L HN 0.556 nan 8.230 nan 0.000 0.621 311 I N -0.428 120.087 120.570 -0.090 0.000 2.179 311 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 311 I C 2.449 178.534 176.117 -0.052 0.000 1.088 311 I CA 1.729 62.991 61.300 -0.063 0.000 1.357 311 I CB -0.264 37.704 38.000 -0.052 0.000 1.051 311 I HN 0.124 nan 8.210 nan 0.000 0.409 312 V N 1.127 121.007 119.914 -0.058 0.000 2.343 312 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 312 V C 2.729 178.801 176.094 -0.037 0.000 1.051 312 V CA 1.985 64.257 62.300 -0.048 0.000 1.036 312 V CB -1.034 30.751 31.823 -0.065 0.000 0.654 312 V HN 0.492 nan 8.190 nan 0.000 0.451 313 A N 0.304 123.091 122.820 -0.056 0.000 1.902 313 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 313 A C 2.313 179.897 177.584 0.000 0.000 1.181 313 A CA 2.102 54.114 52.037 -0.043 0.000 0.623 313 A CB -0.517 18.424 19.000 -0.098 0.000 0.818 313 A HN 0.453 nan 8.150 nan 0.000 0.443 314 R N 0.121 120.612 120.500 -0.016 0.000 2.096 314 R HA 0.000 4.340 4.340 -0.000 0.000 0.235 314 R C 2.111 178.460 176.300 0.082 0.000 1.127 314 R CA 1.840 57.967 56.100 0.045 0.000 0.968 314 R CB -0.761 29.538 30.300 -0.001 0.000 0.861 314 R HN 0.400 nan 8.270 nan 0.000 0.440 315 A N 0.306 123.144 122.820 0.030 0.000 1.898 315 A HA -0.057 4.262 4.320 -0.000 0.000 0.216 315 A C 2.244 179.846 177.584 0.031 0.000 1.181 315 A CA 1.259 53.307 52.037 0.017 0.000 0.620 315 A CB -0.626 18.371 19.000 -0.005 0.000 0.819 315 A HN 0.349 nan 8.150 nan 0.000 0.442 316 L N -1.815 119.435 121.223 0.045 0.000 2.043 316 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 316 L C 2.617 179.546 176.870 0.098 0.000 1.075 316 L CA 2.023 56.897 54.840 0.057 0.000 0.752 316 L CB -0.529 41.563 42.059 0.055 0.000 0.891 316 L HN 0.642 nan 8.230 nan 0.000 0.432 317 Y N 0.886 121.176 120.300 -0.015 0.000 2.133 317 Y HA -0.214 4.336 4.550 -0.000 0.000 0.287 317 Y C 2.583 178.476 175.900 -0.012 0.000 1.134 317 Y CA 1.487 59.581 58.100 -0.011 0.000 1.133 317 Y CB -0.173 38.276 38.460 -0.019 0.000 0.987 317 Y HN 0.134 nan 8.280 nan 0.000 0.502 318 E N -0.016 120.093 120.200 -0.150 0.000 2.204 318 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 318 E C 0.870 177.372 176.600 -0.163 0.000 0.990 318 E CA 1.091 57.350 56.400 -0.236 0.000 0.821 318 E CB -0.246 29.400 29.700 -0.091 0.000 0.750 318 E HN 0.623 nan 8.360 nan 0.000 0.477 319 N N 0.817 119.463 118.700 -0.091 0.000 2.204 319 N HA -0.030 4.709 4.740 -0.000 0.000 0.219 319 N C -0.140 175.342 175.510 -0.046 0.000 1.151 319 N CA -0.075 52.939 53.050 -0.061 0.000 0.867 319 N CB 0.343 38.810 38.487 -0.034 0.000 1.043 319 N HN 0.030 nan 8.380 nan 0.000 0.516 320 N N 1.204 119.872 118.700 -0.054 0.000 2.714 320 N HA -0.151 4.589 4.740 -0.000 0.000 0.252 320 N C 0.241 175.756 175.510 0.008 0.000 1.014 320 N CA 0.697 53.736 53.050 -0.018 0.000 0.735 320 N CB -1.149 37.321 38.487 -0.028 0.000 0.924 320 N HN 0.386 nan 8.380 nan 0.000 0.540 321 G N -1.124 107.686 108.800 0.018 0.000 2.699 321 G HA2 0.235 4.195 3.960 -0.000 0.000 0.246 321 G HA3 0.235 4.195 3.960 -0.000 0.000 0.246 321 G C 0.947 175.866 174.900 0.032 0.000 1.219 321 G CA 0.377 45.490 45.100 0.022 0.000 0.866 321 G HN 0.328 nan 8.290 nan 0.000 0.572 322 T N -0.367 114.203 114.554 0.027 0.000 2.953 322 T HA 0.186 4.535 4.350 -0.000 0.000 0.247 322 T C 0.250 174.962 174.700 0.021 0.000 1.029 322 T CA 0.863 62.980 62.100 0.029 0.000 1.144 322 T CB 0.019 68.898 68.868 0.018 0.000 0.870 322 T HN 0.298 nan 8.240 nan 0.000 0.446 323 I N 0.038 120.614 120.570 0.010 0.000 2.827 323 I HA 0.635 4.805 4.170 -0.000 0.000 0.298 323 I C -1.013 175.120 176.117 0.026 0.000 1.235 323 I CA -0.555 60.729 61.300 -0.027 0.000 1.021 323 I CB 1.904 39.888 38.000 -0.028 0.000 1.259 323 I HN 0.194 nan 8.210 nan 0.000 0.427 324 G N 2.905 111.678 108.800 -0.045 0.000 2.642 324 G HA2 0.871 4.831 3.960 -0.000 0.000 0.293 324 G HA3 0.871 4.831 3.960 -0.000 0.000 0.293 324 G C -1.058 173.610 174.900 -0.387 0.000 1.341 324 G CA -0.400 44.666 45.100 -0.056 0.000 0.916 324 G HN 1.128 nan 8.290 nan 0.000 0.474 325 G N -0.876 107.611 108.800 -0.522 0.000 2.430 325 G HA2 0.659 4.619 3.960 -0.000 0.000 0.300 325 G HA3 0.659 4.619 3.960 -0.000 0.000 0.300 325 G C -1.140 173.459 174.900 -0.502 0.000 1.330 325 G CA -0.070 44.334 45.100 -1.160 0.000 0.813 325 G HN 0.947 nan 8.290 nan 0.000 0.487 326 E N -1.255 118.714 120.200 -0.385 0.000 2.446 326 E HA 0.499 4.849 4.350 -0.000 0.000 0.269 326 E C 0.209 176.848 176.600 0.065 0.000 0.977 326 E CA -0.635 55.726 56.400 -0.064 0.000 0.854 326 E CB 1.109 30.767 29.700 -0.069 0.000 1.545 326 E HN 0.239 nan 8.360 nan 0.000 0.448 327 E N 0.883 121.131 120.200 0.079 0.000 2.086 327 E HA -0.293 4.057 4.350 -0.000 0.000 0.205 327 E C 1.249 177.939 176.600 0.149 0.000 1.027 327 E CA 2.606 59.084 56.400 0.129 0.000 0.830 327 E CB -0.601 29.164 29.700 0.108 0.000 0.751 327 E HN 0.647 nan 8.360 nan 0.000 0.456 328 N N -0.525 118.241 118.700 0.110 0.000 2.370 328 N HA 0.168 4.908 4.740 -0.000 0.000 0.198 328 N C 0.865 176.438 175.510 0.106 0.000 1.156 328 N CA 0.633 53.756 53.050 0.122 0.000 0.839 328 N CB 0.968 39.516 38.487 0.101 0.000 0.989 328 N HN 0.274 nan 8.380 nan 0.000 0.468 329 G N 0.317 109.162 108.800 0.076 0.000 3.299 329 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.251 329 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.251 329 G C 0.463 175.267 174.900 -0.159 0.000 1.741 329 G CA 0.074 45.188 45.100 0.023 0.000 1.151 329 G HN 1.203 nan 8.290 nan 0.000 0.561 330 G N -0.253 108.514 108.800 -0.054 0.000 2.352 330 G HA2 0.161 4.121 3.960 -0.000 0.000 0.283 330 G HA3 0.161 4.121 3.960 -0.000 0.000 0.283 330 G C 0.350 175.130 174.900 -0.200 0.000 0.946 330 G CA 0.865 45.923 45.100 -0.070 0.000 1.317 330 G HN 1.713 nan 8.290 nan 0.000 0.478 331 V N 1.946 121.764 119.914 -0.161 0.000 2.637 331 V HA 0.414 4.533 4.120 -0.000 0.000 0.296 331 V C 1.111 177.128 176.094 -0.128 0.000 1.046 331 V CA 0.024 62.145 62.300 -0.299 0.000 1.066 331 V CB 1.379 33.080 31.823 -0.204 0.000 0.968 331 V HN 0.442 nan 8.190 nan 0.000 0.483 332 I N 4.700 125.123 120.570 -0.245 0.000 2.389 332 I HA 0.396 4.566 4.170 -0.000 0.000 0.288 332 I C -1.014 175.030 176.117 -0.122 0.000 0.999 332 I CA -0.181 61.094 61.300 -0.041 0.000 1.129 332 I CB 1.431 39.408 38.000 -0.039 0.000 1.288 332 I HN 0.425 nan 8.210 nan 0.000 0.444 333 F N 7.603 127.625 119.950 0.120 0.000 2.293 333 F HA 0.362 4.889 4.527 -0.000 0.000 0.370 333 F C -1.606 174.287 175.800 0.155 0.000 1.090 333 F CA -2.089 55.993 58.000 0.137 0.000 1.133 333 F CB 0.630 39.722 39.000 0.152 0.000 1.360 333 F HN 0.315 nan 8.300 nan 0.000 0.489 334 P HA -0.224 nan 4.420 nan 0.000 0.217 334 P C 1.249 178.667 177.300 0.198 0.000 1.151 334 P CA 1.522 64.730 63.100 0.180 0.000 0.849 334 P CB 0.326 32.105 31.700 0.131 0.000 0.787 335 E N -2.361 117.976 120.200 0.229 0.000 2.427 335 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 335 E C 1.676 178.431 176.600 0.259 0.000 1.028 335 E CA 0.848 57.372 56.400 0.207 0.000 0.864 335 E CB -0.488 29.322 29.700 0.183 0.000 0.813 335 E HN 0.493 nan 8.360 nan 0.000 0.514 336 H N 0.483 119.676 119.070 0.205 0.000 2.315 336 H HA 0.155 4.710 4.556 -0.000 0.000 0.318 336 H C 0.229 175.729 175.328 0.286 0.000 1.068 336 H CA 1.217 57.398 56.048 0.222 0.000 1.465 336 H CB 0.518 30.367 29.762 0.145 0.000 1.475 336 H HN -0.099 nan 8.280 nan 0.000 0.597 337 V N -0.669 119.289 119.914 0.075 0.000 2.924 337 V HA 0.274 4.394 4.120 -0.000 0.000 0.300 337 V C -0.504 175.655 176.094 0.107 0.000 1.227 337 V CA -0.947 61.366 62.300 0.021 0.000 0.954 337 V CB 1.709 33.504 31.823 -0.047 0.000 1.055 337 V HN 0.281 nan 8.190 nan 0.000 0.429 338 L N 4.179 125.429 121.223 0.046 0.000 2.650 338 L HA 0.670 5.010 4.340 -0.000 0.000 0.239 338 L C 0.937 177.811 176.870 0.006 0.000 1.412 338 L CA 0.957 55.809 54.840 0.021 0.000 1.219 338 L CB -0.583 41.440 42.059 -0.062 0.000 1.534 338 L HN 1.080 nan 8.230 nan 0.000 0.430 339 G N 0.029 108.871 108.800 0.070 0.000 2.601 339 G HA2 0.306 4.266 3.960 -0.000 0.000 0.291 339 G HA3 0.306 4.266 3.960 -0.000 0.000 0.291 339 G C -1.471 173.514 174.900 0.142 0.000 1.456 339 G CA -0.937 44.210 45.100 0.078 0.000 0.804 339 G HN 0.188 nan 8.290 nan 0.000 0.499 340 R N 0.575 121.153 120.500 0.129 0.000 2.449 340 R HA 0.316 4.656 4.340 -0.000 0.000 0.296 340 R C -1.288 175.138 176.300 0.211 0.000 1.047 340 R CA 0.052 56.239 56.100 0.146 0.000 1.018 340 R CB 0.572 30.933 30.300 0.101 0.000 0.962 340 R HN 0.355 nan 8.270 nan 0.000 0.428 341 D N 3.570 124.134 120.400 0.273 0.000 2.358 341 D HA 0.185 4.825 4.640 -0.000 0.000 0.253 341 D C 0.790 177.233 176.300 0.238 0.000 1.288 341 D CA -0.331 53.842 54.000 0.288 0.000 0.950 341 D CB 1.318 42.364 40.800 0.410 0.000 1.197 341 D HN 0.746 nan 8.370 nan 0.000 0.550 342 G N 2.228 111.136 108.800 0.180 0.000 2.450 342 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 342 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 342 G C 1.359 176.322 174.900 0.105 0.000 1.130 342 G CA 1.030 46.216 45.100 0.143 0.000 0.760 342 G HN 0.548 nan 8.290 nan 0.000 0.557 343 A N 0.235 123.110 122.820 0.091 0.000 1.930 343 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 343 A C 2.272 179.799 177.584 -0.095 0.000 1.175 343 A CA 2.071 54.118 52.037 0.018 0.000 0.627 343 A CB -0.305 18.726 19.000 0.052 0.000 0.815 343 A HN 0.401 nan 8.150 nan 0.000 0.443 344 M N -0.093 119.400 119.600 -0.178 0.000 2.175 344 M HA -0.070 4.409 4.480 -0.000 0.000 0.264 344 M C 1.949 178.029 176.300 -0.368 0.000 1.063 344 M CA 2.372 57.376 55.300 -0.493 0.000 1.119 344 M CB -0.904 31.212 32.600 -0.808 0.000 1.377 344 M HN 0.328 nan 8.290 nan 0.000 0.415 345 T N -0.183 114.379 114.554 0.012 0.000 2.708 345 T HA -0.117 4.232 4.350 -0.000 0.000 0.266 345 T C 1.844 176.728 174.700 0.306 0.000 1.037 345 T CA 1.827 64.116 62.100 0.315 0.000 1.146 345 T CB -0.579 68.557 68.868 0.448 0.000 0.865 345 T HN 0.245 nan 8.240 nan 0.000 0.435 346 V N 1.720 121.807 119.914 0.288 0.000 2.343 346 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 346 V C 2.883 179.109 176.094 0.220 0.000 1.051 346 V CA 1.713 64.225 62.300 0.353 0.000 1.036 346 V CB -1.228 30.690 31.823 0.159 0.000 0.654 346 V HN 0.541 nan 8.190 nan 0.000 0.451 347 A N -0.086 122.767 122.820 0.054 0.000 1.902 347 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 347 A C 2.234 179.837 177.584 0.031 0.000 1.181 347 A CA 2.340 54.377 52.037 -0.001 0.000 0.623 347 A CB -0.500 18.414 19.000 -0.143 0.000 0.818 347 A HN 0.453 nan 8.150 nan 0.000 0.443 348 K N -0.211 120.193 120.400 0.007 0.000 2.057 348 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 348 K C 1.716 178.382 176.600 0.110 0.000 1.050 348 K CA 1.715 58.037 56.287 0.058 0.000 0.935 348 K CB -0.724 31.854 32.500 0.130 0.000 0.715 348 K HN 0.183 nan 8.250 nan 0.000 0.439 349 V N 0.021 120.014 119.914 0.132 0.000 2.407 349 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 349 V C 2.239 178.442 176.094 0.182 0.000 1.055 349 V CA 1.600 63.944 62.300 0.074 0.000 1.049 349 V CB -0.276 31.507 31.823 -0.066 0.000 0.662 349 V HN 0.117 nan 8.190 nan 0.000 0.455 350 V N -0.007 120.074 119.914 0.278 0.000 2.343 350 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 350 V C 2.472 178.753 176.094 0.312 0.000 1.051 350 V CA 2.382 64.912 62.300 0.383 0.000 1.036 350 V CB -0.509 31.500 31.823 0.309 0.000 0.654 350 V HN 0.702 nan 8.190 nan 0.000 0.451 351 E N 0.116 120.429 120.200 0.189 0.000 2.051 351 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 351 E C 2.251 178.928 176.600 0.129 0.000 0.991 351 E CA 1.731 58.211 56.400 0.133 0.000 0.799 351 E CB -0.170 29.575 29.700 0.075 0.000 0.748 351 E HN 0.602 nan 8.360 nan 0.000 0.449 352 I N 0.548 121.189 120.570 0.119 0.000 2.163 352 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 352 I C 2.430 178.614 176.117 0.111 0.000 1.085 352 I CA 1.216 62.562 61.300 0.077 0.000 1.347 352 I CB -0.402 37.617 38.000 0.032 0.000 1.044 352 I HN 0.201 nan 8.210 nan 0.000 0.408 353 F N 1.914 121.889 119.950 0.043 0.000 2.095 353 F HA -0.245 4.281 4.527 -0.001 0.000 0.298 353 F C 2.481 178.344 175.800 0.106 0.000 1.104 353 F CA 1.554 59.608 58.000 0.091 0.000 1.232 353 F CB -0.402 38.739 39.000 0.236 0.000 0.987 353 F HN 0.002 nan 8.300 nan 0.000 0.475 354 A N -0.077 122.849 122.820 0.176 0.000 2.019 354 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 354 A C 2.172 179.716 177.584 -0.066 0.000 1.164 354 A CA 1.828 53.883 52.037 0.029 0.000 0.644 354 A CB -0.611 18.477 19.000 0.147 0.000 0.805 354 A HN 0.522 nan 8.150 nan 0.000 0.449 355 K N -0.193 120.185 120.400 -0.037 0.000 2.356 355 K HA -0.003 4.316 4.320 -0.000 0.000 0.195 355 K C 2.185 178.739 176.600 -0.076 0.000 1.037 355 K CA 0.872 57.133 56.287 -0.043 0.000 1.014 355 K CB 0.098 32.592 32.500 -0.010 0.000 0.815 355 K HN 0.622 nan 8.250 nan 0.000 0.507 356 S N 0.069 115.700 115.700 -0.115 0.000 2.387 356 S HA -0.023 4.446 4.470 -0.000 0.000 0.226 356 S C 1.642 176.157 174.600 -0.142 0.000 1.026 356 S CA 0.858 58.987 58.200 -0.119 0.000 0.972 356 S CB -0.311 62.818 63.200 -0.119 0.000 0.814 356 S HN 0.369 nan 8.310 nan 0.000 0.477 357 G N 1.206 109.876 108.800 -0.218 0.000 2.160 357 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.251 357 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.251 357 G C -0.041 174.766 174.900 -0.154 0.000 1.008 357 G CA 0.695 45.688 45.100 -0.180 0.000 0.724 357 G HN 0.663 nan 8.290 nan 0.000 0.514 358 K N -0.818 119.466 120.400 -0.192 0.000 2.331 358 K HA 0.594 4.914 4.320 -0.000 0.000 0.238 358 K C 0.177 176.776 176.600 -0.002 0.000 1.058 358 K CA -1.024 55.215 56.287 -0.081 0.000 0.871 358 K CB 1.473 33.941 32.500 -0.053 0.000 1.292 358 K HN 0.083 nan 8.250 nan 0.000 0.470 359 K N 0.559 121.032 120.400 0.121 0.000 2.098 359 K HA 0.155 4.474 4.320 -0.000 0.000 0.261 359 K C 0.715 177.523 176.600 0.347 0.000 0.987 359 K CA -0.285 56.185 56.287 0.306 0.000 0.916 359 K CB 0.533 33.154 32.500 0.203 0.000 1.039 359 K HN 0.412 nan 8.250 nan 0.000 0.455 360 F N 2.061 122.211 119.950 0.333 0.000 2.120 360 F HA -0.306 4.221 4.527 0.000 0.000 0.300 360 F C 2.376 178.193 175.800 0.029 0.000 1.095 360 F CA 2.342 60.412 58.000 0.118 0.000 1.249 360 F CB -0.166 38.799 39.000 -0.059 0.000 0.995 360 F HN 0.677 nan 8.300 nan 0.000 0.480 361 S N -0.380 115.438 115.700 0.198 0.000 2.383 361 S HA -0.251 4.218 4.470 -0.000 0.000 0.229 361 S C 1.783 176.375 174.600 -0.015 0.000 1.030 361 S CA 1.519 59.770 58.200 0.086 0.000 1.002 361 S CB -0.866 62.397 63.200 0.106 0.000 0.829 361 S HN 0.628 nan 8.310 nan 0.000 0.467 362 E N 1.551 121.750 120.200 -0.002 0.000 2.072 362 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 362 E C 2.142 178.685 176.600 -0.094 0.000 0.985 362 E CA 1.166 57.547 56.400 -0.032 0.000 0.801 362 E CB -0.469 29.227 29.700 -0.006 0.000 0.750 362 E HN 0.494 nan 8.360 nan 0.000 0.452 363 L N 0.897 122.026 121.223 -0.156 0.000 2.079 363 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 363 L C 2.391 179.107 176.870 -0.256 0.000 1.081 363 L CA 0.656 55.359 54.840 -0.228 0.000 0.752 363 L CB -0.363 41.485 42.059 -0.351 0.000 0.896 363 L HN 0.201 nan 8.230 nan 0.000 0.433 364 I N -0.315 120.076 120.570 -0.298 0.000 2.233 364 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 364 I C 2.111 178.152 176.117 -0.127 0.000 1.093 364 I CA 1.394 62.558 61.300 -0.227 0.000 1.380 364 I CB -1.155 36.724 38.000 -0.201 0.000 1.067 364 I HN 0.266 nan 8.210 nan 0.000 0.413 365 D N 0.882 121.225 120.400 -0.095 0.000 2.219 365 D HA -0.163 4.477 4.640 -0.000 0.000 0.205 365 D C 1.889 178.149 176.300 -0.067 0.000 0.970 365 D CA 0.832 54.792 54.000 -0.066 0.000 0.851 365 D CB -0.119 40.656 40.800 -0.042 0.000 0.943 365 D HN 0.463 nan 8.370 nan 0.000 0.488 366 E N -0.055 120.101 120.200 -0.073 0.000 2.478 366 E HA 0.014 4.364 4.350 -0.000 0.000 0.198 366 E C 0.455 177.017 176.600 -0.063 0.000 1.046 366 E CA -0.054 56.308 56.400 -0.064 0.000 0.870 366 E CB 0.229 29.891 29.700 -0.063 0.000 0.818 366 E HN 0.273 nan 8.360 nan 0.000 0.527 367 L N 1.717 122.898 121.223 -0.070 0.000 2.417 367 L HA 0.188 4.528 4.340 -0.000 0.000 0.268 367 L C -2.038 174.807 176.870 -0.042 0.000 1.158 367 L CA -2.132 52.676 54.840 -0.053 0.000 0.819 367 L CB -0.077 41.949 42.059 -0.056 0.000 1.112 367 L HN -0.236 nan 8.230 nan 0.000 0.458 368 P HA -0.059 nan 4.420 nan 0.000 0.261 368 P C -0.687 176.565 177.300 -0.080 0.000 1.173 368 P CA 0.261 63.332 63.100 -0.049 0.000 0.760 368 P CB 0.286 32.005 31.700 0.033 0.000 0.783 369 K N 3.570 123.845 120.400 -0.209 0.000 2.249 369 K HA 0.321 4.641 4.320 -0.000 0.000 0.280 369 K C -0.851 175.482 176.600 -0.445 0.000 1.033 369 K CA -0.215 55.920 56.287 -0.254 0.000 0.946 369 K CB 0.225 32.592 32.500 -0.223 0.000 1.005 369 K HN 0.384 nan 8.250 nan 0.000 0.469 370 Y N 1.735 121.896 120.300 -0.232 0.000 2.562 370 Y HA 0.340 4.889 4.550 -0.000 0.000 0.345 370 Y C -0.936 174.772 175.900 -0.320 0.000 1.045 370 Y CA -0.765 57.254 58.100 -0.134 0.000 1.028 370 Y CB 1.679 40.106 38.460 -0.054 0.000 1.297 370 Y HN 0.389 nan 8.280 nan 0.000 0.463 371 Y N 1.851 122.208 120.300 0.095 0.000 2.425 371 Y HA 0.553 5.103 4.550 -0.000 0.000 0.344 371 Y C -0.594 175.287 175.900 -0.032 0.000 0.969 371 Y CA -1.142 56.964 58.100 0.010 0.000 1.052 371 Y CB 2.032 40.466 38.460 -0.044 0.000 1.215 371 Y HN 0.386 nan 8.280 nan 0.000 0.451 372 Q N 3.077 122.931 119.800 0.090 0.000 2.421 372 Q HA 0.766 5.106 4.340 -0.000 0.000 0.280 372 Q C -1.618 174.375 176.000 -0.010 0.000 1.085 372 Q CA -0.836 54.967 55.803 -0.001 0.000 0.807 372 Q CB 3.058 31.792 28.738 -0.007 0.000 1.405 372 Q HN 0.792 nan 8.270 nan 0.000 0.419 373 I N 0.189 120.727 120.570 -0.053 0.000 2.828 373 I HA 0.556 4.726 4.170 -0.000 0.000 0.302 373 I C -0.656 175.368 176.117 -0.155 0.000 1.101 373 I CA -0.933 60.319 61.300 -0.079 0.000 1.031 373 I CB 2.554 40.516 38.000 -0.064 0.000 1.231 373 I HN 0.461 nan 8.210 nan 0.000 0.427 374 K N 2.203 122.468 120.400 -0.224 0.000 2.443 374 K HA 0.857 5.177 4.320 -0.000 0.000 0.251 374 K C -1.304 175.146 176.600 -0.252 0.000 0.972 374 K CA -0.797 55.242 56.287 -0.415 0.000 0.833 374 K CB 2.695 34.796 32.500 -0.665 0.000 1.317 374 K HN 0.580 nan 8.250 nan 0.000 0.441 375 T N 1.062 115.477 114.554 -0.232 0.000 2.885 375 T HA 0.343 4.693 4.350 -0.000 0.000 0.322 375 T C -1.894 172.777 174.700 -0.048 0.000 1.387 375 T CA -1.140 60.901 62.100 -0.099 0.000 1.041 375 T CB 1.556 70.400 68.868 -0.040 0.000 1.287 375 T HN 0.659 nan 8.240 nan 0.000 0.491 376 K N 1.374 121.768 120.400 -0.009 0.000 2.471 376 K HA 0.780 5.100 4.320 -0.000 0.000 0.252 376 K C -1.169 175.457 176.600 0.042 0.000 0.938 376 K CA -1.207 55.098 56.287 0.030 0.000 0.796 376 K CB 1.848 34.367 32.500 0.030 0.000 1.161 376 K HN 0.199 nan 8.250 nan 0.000 0.425 377 R N 2.376 122.909 120.500 0.055 0.000 2.480 377 R HA 0.214 4.553 4.340 -0.000 0.000 0.306 377 R C -0.641 175.714 176.300 0.092 0.000 0.958 377 R CA -0.866 55.277 56.100 0.072 0.000 0.861 377 R CB 1.008 31.346 30.300 0.064 0.000 1.171 377 R HN 0.723 nan 8.270 nan 0.000 0.445 378 H N 2.910 121.987 119.070 0.012 0.000 3.004 378 H HA 0.185 4.740 4.556 -0.000 0.000 0.316 378 H C -1.006 174.325 175.328 0.004 0.000 1.014 378 H CA 0.446 56.499 56.048 0.008 0.000 1.454 378 H CB 0.494 30.260 29.762 0.007 0.000 1.472 378 H HN 0.150 nan 8.280 nan 0.000 0.571 379 V N 6.725 126.588 119.914 -0.085 0.000 2.733 379 V HA 0.198 4.318 4.120 -0.000 0.000 0.306 379 V C -0.222 175.817 176.094 -0.091 0.000 1.084 379 V CA -0.842 61.470 62.300 0.020 0.000 0.905 379 V CB 2.058 33.870 31.823 -0.018 0.000 1.010 379 V HN 0.910 nan 8.190 nan 0.000 0.424 380 E N 3.000 123.230 120.200 0.050 0.000 2.303 380 E HA 0.880 5.230 4.350 -0.000 0.000 0.254 380 E C 0.473 177.083 176.600 0.017 0.000 0.979 380 E CA -0.197 56.223 56.400 0.033 0.000 0.843 380 E CB 1.994 31.773 29.700 0.131 0.000 1.245 380 E HN 1.206 nan 8.360 nan 0.000 0.413 381 G N 0.998 109.807 108.800 0.016 0.000 2.525 381 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.248 381 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.248 381 G C -0.305 174.601 174.900 0.010 0.000 1.238 381 G CA 0.083 45.194 45.100 0.018 0.000 0.926 381 G HN 0.715 nan 8.290 nan 0.000 0.574 382 D N 1.347 121.759 120.400 0.021 0.000 2.982 382 D HA 0.079 4.718 4.640 -0.000 0.000 0.238 382 D C 2.016 178.323 176.300 0.011 0.000 1.168 382 D CA 0.262 54.283 54.000 0.036 0.000 0.947 382 D CB -0.368 40.461 40.800 0.047 0.000 1.147 382 D HN 0.556 nan 8.370 nan 0.000 0.450 383 R N 0.237 120.703 120.500 -0.058 0.000 2.198 383 R HA -0.233 4.107 4.340 -0.000 0.000 0.258 383 R C 1.176 177.380 176.300 -0.161 0.000 1.173 383 R CA 1.440 57.458 56.100 -0.138 0.000 0.991 383 R CB -0.106 30.048 30.300 -0.243 0.000 0.879 383 R HN 0.447 nan 8.270 nan 0.000 0.460 384 H N -0.612 118.464 119.070 0.010 0.000 2.372 384 H HA 0.049 4.605 4.556 -0.000 0.000 0.301 384 H C 1.981 177.316 175.328 0.012 0.000 1.065 384 H CA 1.324 57.377 56.048 0.009 0.000 1.364 384 H CB -0.190 29.575 29.762 0.005 0.000 1.406 384 H HN 0.406 nan 8.280 nan 0.000 0.521 385 A N 1.418 124.315 122.820 0.128 0.000 2.070 385 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 385 A C 2.317 179.934 177.584 0.055 0.000 1.159 385 A CA 0.770 52.853 52.037 0.077 0.000 0.656 385 A CB -0.455 18.581 19.000 0.059 0.000 0.800 385 A HN 0.166 nan 8.150 nan 0.000 0.453 386 I N -0.135 120.462 120.570 0.044 0.000 2.202 386 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 386 I C 2.449 178.592 176.117 0.043 0.000 1.091 386 I CA 1.157 62.477 61.300 0.035 0.000 1.368 386 I CB -1.369 36.642 38.000 0.019 0.000 1.058 386 I HN 0.155 nan 8.210 nan 0.000 0.410 387 V N 1.585 121.528 119.914 0.049 0.000 2.407 387 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 387 V C 2.269 178.396 176.094 0.055 0.000 1.055 387 V CA 1.446 63.780 62.300 0.057 0.000 1.049 387 V CB -0.874 30.991 31.823 0.069 0.000 0.662 387 V HN 0.432 nan 8.190 nan 0.000 0.455 388 N N 0.653 119.386 118.700 0.054 0.000 2.120 388 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 388 N C 1.828 177.360 175.510 0.037 0.000 1.024 388 N CA 1.393 54.468 53.050 0.042 0.000 0.852 388 N CB -0.228 38.283 38.487 0.040 0.000 1.003 388 N HN 0.557 nan 8.380 nan 0.000 0.424 389 K N 0.716 121.139 120.400 0.039 0.000 2.057 389 K HA -0.019 4.300 4.320 -0.000 0.000 0.207 389 K C 2.086 178.711 176.600 0.043 0.000 1.049 389 K CA 0.767 57.075 56.287 0.036 0.000 0.931 389 K CB -0.176 32.345 32.500 0.035 0.000 0.714 389 K HN -0.046 nan 8.250 nan 0.000 0.440 390 V N 1.629 121.573 119.914 0.051 0.000 2.469 390 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 390 V C 2.374 178.508 176.094 0.067 0.000 1.064 390 V CA 2.057 64.396 62.300 0.065 0.000 1.066 390 V CB -0.827 31.039 31.823 0.072 0.000 0.667 390 V HN 0.370 nan 8.190 nan 0.000 0.461 391 A N -0.105 122.746 122.820 0.052 0.000 1.855 391 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 391 A C 2.177 179.784 177.584 0.039 0.000 1.191 391 A CA 1.692 53.755 52.037 0.043 0.000 0.613 391 A CB -0.465 18.551 19.000 0.027 0.000 0.829 391 A HN 0.599 nan 8.150 nan 0.000 0.442 392 E N -0.407 119.811 120.200 0.030 0.000 2.033 392 E HA -0.259 4.090 4.350 -0.000 0.000 0.199 392 E C 2.136 178.748 176.600 0.021 0.000 1.011 392 E CA 1.765 58.177 56.400 0.021 0.000 0.815 392 E CB -0.385 29.325 29.700 0.017 0.000 0.755 392 E HN 0.641 nan 8.360 nan 0.000 0.451 393 M N 0.673 120.291 119.600 0.030 0.000 2.082 393 M HA -0.256 4.223 4.480 -0.000 0.000 0.258 393 M C 2.612 178.928 176.300 0.027 0.000 1.071 393 M CA 1.822 57.137 55.300 0.026 0.000 1.103 393 M CB -0.532 32.094 32.600 0.043 0.000 1.307 393 M HN 0.184 nan 8.290 nan 0.000 0.409 394 A N 0.496 123.369 122.820 0.088 0.000 1.903 394 A HA -0.243 4.076 4.320 -0.000 0.000 0.219 394 A C 2.123 179.755 177.584 0.080 0.000 1.191 394 A CA 2.204 54.349 52.037 0.180 0.000 0.638 394 A CB -0.841 18.303 19.000 0.240 0.000 0.823 394 A HN 0.501 nan 8.150 nan 0.000 0.451 395 R N -0.673 119.855 120.500 0.047 0.000 2.081 395 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 395 R C 1.955 178.239 176.300 -0.027 0.000 1.131 395 R CA 1.309 57.417 56.100 0.013 0.000 0.960 395 R CB -0.329 29.975 30.300 0.008 0.000 0.856 395 R HN 0.517 nan 8.270 nan 0.000 0.436 396 E N 0.642 120.822 120.200 -0.033 0.000 2.268 396 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 396 E C 1.377 177.919 176.600 -0.096 0.000 0.995 396 E CA 0.970 57.341 56.400 -0.049 0.000 0.836 396 E CB -0.029 29.651 29.700 -0.032 0.000 0.763 396 E HN 0.333 nan 8.360 nan 0.000 0.491 397 R N -0.275 120.125 120.500 -0.166 0.000 2.391 397 R HA 0.169 4.509 4.340 -0.000 0.000 0.249 397 R C 0.870 176.920 176.300 -0.415 0.000 0.957 397 R CA 0.462 56.373 56.100 -0.315 0.000 1.093 397 R CB 0.317 30.345 30.300 -0.453 0.000 1.156 397 R HN 0.157 nan 8.270 nan 0.000 0.526 398 G N 0.536 109.207 108.800 -0.216 0.000 2.147 398 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.244 398 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.244 398 G C -0.199 174.694 174.900 -0.012 0.000 1.005 398 G CA -0.212 44.818 45.100 -0.117 0.000 0.713 398 G HN 0.438 nan 8.290 nan 0.000 0.515 399 Y N 0.681 120.946 120.300 -0.060 0.000 2.320 399 Y HA 0.421 4.971 4.550 -0.000 0.000 0.334 399 Y C 1.074 176.883 175.900 -0.151 0.000 1.055 399 Y CA -0.796 57.224 58.100 -0.134 0.000 1.143 399 Y CB 1.404 39.791 38.460 -0.122 0.000 1.193 399 Y HN 0.075 nan 8.280 nan 0.000 0.477 400 T N 4.370 118.893 114.554 -0.052 0.000 2.738 400 T HA 0.237 4.587 4.350 -0.000 0.000 0.293 400 T C -0.118 174.507 174.700 -0.126 0.000 0.913 400 T CA -0.322 61.722 62.100 -0.094 0.000 1.103 400 T CB -0.087 68.704 68.868 -0.127 0.000 0.880 400 T HN 0.236 nan 8.240 nan 0.000 0.526 401 V N 3.797 123.671 119.914 -0.067 0.000 2.555 401 V HA 0.411 4.531 4.120 -0.000 0.000 0.302 401 V C -0.025 176.032 176.094 -0.062 0.000 1.038 401 V CA -0.960 61.303 62.300 -0.062 0.000 0.887 401 V CB 2.077 33.890 31.823 -0.018 0.000 0.991 401 V HN 0.795 nan 8.190 nan 0.000 0.434 402 D N 2.885 123.239 120.400 -0.077 0.000 2.414 402 D HA 0.208 4.848 4.640 -0.000 0.000 0.232 402 D C 0.527 176.783 176.300 -0.073 0.000 1.070 402 D CA -0.233 53.718 54.000 -0.083 0.000 0.839 402 D CB 2.009 42.738 40.800 -0.118 0.000 1.079 402 D HN 0.705 nan 8.370 nan 0.000 0.521 403 T N 0.428 114.949 114.554 -0.055 0.000 3.287 403 T HA 0.087 4.437 4.350 -0.000 0.000 0.253 403 T C 1.393 176.062 174.700 -0.051 0.000 0.975 403 T CA -0.325 61.748 62.100 -0.044 0.000 0.912 403 T CB 0.106 68.958 68.868 -0.026 0.000 1.071 403 T HN 0.167 nan 8.240 nan 0.000 0.578 404 T N 1.839 116.351 114.554 -0.070 0.000 2.708 404 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 404 T C 0.651 175.310 174.700 -0.068 0.000 1.037 404 T CA 1.347 63.404 62.100 -0.072 0.000 1.146 404 T CB -0.144 68.669 68.868 -0.090 0.000 0.865 404 T HN 0.550 nan 8.240 nan 0.000 0.435 405 D N -0.034 120.320 120.400 -0.076 0.000 2.381 405 D HA 0.424 5.064 4.640 -0.000 0.000 0.245 405 D C 0.225 176.494 176.300 -0.052 0.000 1.297 405 D CA 0.626 54.588 54.000 -0.064 0.000 0.931 405 D CB 0.425 41.176 40.800 -0.082 0.000 1.334 405 D HN 0.417 nan 8.370 nan 0.000 0.535 406 G N 1.828 110.618 108.800 -0.018 0.000 2.660 406 G HA2 0.209 4.169 3.960 -0.000 0.000 0.215 406 G HA3 0.209 4.169 3.960 -0.000 0.000 0.215 406 G C -0.539 174.359 174.900 -0.004 0.000 1.345 406 G CA -0.322 44.784 45.100 0.009 0.000 0.877 406 G HN 0.870 nan 8.290 nan 0.000 0.549 407 A N 0.057 122.887 122.820 0.017 0.000 2.260 407 A HA 0.755 5.075 4.320 -0.000 0.000 0.314 407 A C 0.226 177.821 177.584 0.018 0.000 1.257 407 A CA 0.430 52.477 52.037 0.017 0.000 0.871 407 A CB 0.965 19.991 19.000 0.044 0.000 1.166 407 A HN 1.042 nan 8.150 nan 0.000 0.522 408 K N 4.451 124.838 120.400 -0.021 0.000 2.575 408 K HA 0.462 4.782 4.320 -0.000 0.000 0.236 408 K C -1.210 175.366 176.600 -0.041 0.000 0.976 408 K CA -0.393 55.879 56.287 -0.025 0.000 0.985 408 K CB 0.485 32.893 32.500 -0.153 0.000 1.198 408 K HN 0.732 nan 8.250 nan 0.000 0.464 409 I N 5.485 126.046 120.570 -0.016 0.000 2.517 409 I HA 0.076 4.245 4.170 -0.000 0.000 0.285 409 I C 0.203 176.156 176.117 -0.273 0.000 1.106 409 I CA -0.336 60.843 61.300 -0.202 0.000 1.402 409 I CB 0.397 38.233 38.000 -0.273 0.000 1.399 409 I HN 0.368 nan 8.210 nan 0.000 0.535 410 I N 7.496 127.838 120.570 -0.381 0.000 2.315 410 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 410 I C -0.140 175.671 176.117 -0.510 0.000 1.006 410 I CA -0.225 60.918 61.300 -0.261 0.000 1.265 410 I CB 0.386 38.306 38.000 -0.132 0.000 1.387 410 I HN 0.326 nan 8.210 nan 0.000 0.475 411 F N 3.374 123.266 119.950 -0.098 0.000 2.556 411 F HA 0.288 4.815 4.527 -0.000 0.000 0.327 411 F C 1.576 177.391 175.800 0.024 0.000 1.059 411 F CA -0.787 57.140 58.000 -0.122 0.000 0.953 411 F CB 1.161 39.939 39.000 -0.371 0.000 1.227 411 F HN 0.547 nan 8.300 nan 0.000 0.478 412 E N -0.676 119.670 120.200 0.242 0.000 2.338 412 E HA -0.184 4.165 4.350 -0.000 0.000 0.197 412 E C 0.835 177.569 176.600 0.224 0.000 1.007 412 E CA 1.460 57.973 56.400 0.188 0.000 0.849 412 E CB -0.029 29.757 29.700 0.144 0.000 0.774 412 E HN 0.659 nan 8.360 nan 0.000 0.506 413 D N 0.181 120.755 120.400 0.290 0.000 2.392 413 D HA 0.105 4.745 4.640 -0.000 0.000 0.206 413 D C 0.698 177.213 176.300 0.358 0.000 1.046 413 D CA 0.947 55.118 54.000 0.284 0.000 0.865 413 D CB 0.860 41.816 40.800 0.259 0.000 0.969 413 D HN 0.262 nan 8.370 nan 0.000 0.509 414 G N -0.368 108.676 108.800 0.407 0.000 2.498 414 G HA2 0.325 4.285 3.960 -0.000 0.000 0.181 414 G HA3 0.325 4.285 3.960 -0.000 0.000 0.181 414 G C -1.707 173.405 174.900 0.353 0.000 1.169 414 G CA -0.169 45.119 45.100 0.313 0.000 0.992 414 G HN 0.122 nan 8.290 nan 0.000 0.490 415 W N -1.633 119.831 121.300 0.272 0.000 2.929 415 W HA 0.624 5.284 4.660 -0.000 0.000 0.363 415 W C -1.891 174.751 176.519 0.206 0.000 1.168 415 W CA -0.896 56.559 57.345 0.182 0.000 1.163 415 W CB 0.767 30.273 29.460 0.077 0.000 1.455 415 W HN 0.794 nan 8.180 nan 0.000 0.568 416 V N 2.236 122.519 119.914 0.614 0.000 2.638 416 V HA 0.530 4.650 4.120 -0.000 0.000 0.306 416 V C -0.998 175.405 176.094 0.514 0.000 1.052 416 V CA -0.719 61.878 62.300 0.494 0.000 0.885 416 V CB 1.691 33.703 31.823 0.315 0.000 0.999 416 V HN 0.423 nan 8.190 nan 0.000 0.424 417 L N 5.517 127.070 121.223 0.550 0.000 2.325 417 L HA 0.769 5.109 4.340 -0.000 0.000 0.281 417 L C -0.734 176.305 176.870 0.283 0.000 1.004 417 L CA -0.120 54.926 54.840 0.343 0.000 0.823 417 L CB 1.828 44.061 42.059 0.290 0.000 1.236 417 L HN 0.482 nan 8.230 nan 0.000 0.415 418 V N 6.211 126.229 119.914 0.173 0.000 2.304 418 V HA 0.586 4.706 4.120 -0.000 0.000 0.278 418 V C -0.149 176.004 176.094 0.098 0.000 1.018 418 V CA -0.552 61.839 62.300 0.151 0.000 0.814 418 V CB 1.099 32.996 31.823 0.124 0.000 1.021 418 V HN 0.826 nan 8.190 nan 0.000 0.440 419 R N 3.811 124.369 120.500 0.098 0.000 2.750 419 R HA 0.851 5.191 4.340 -0.000 0.000 0.281 419 R C -0.674 175.662 176.300 0.060 0.000 0.972 419 R CA -0.502 55.632 56.100 0.056 0.000 0.912 419 R CB 2.105 32.401 30.300 -0.005 0.000 1.187 419 R HN 0.662 nan 8.270 nan 0.000 0.464 420 A N 2.449 125.301 122.820 0.053 0.000 2.290 420 A HA 0.321 4.641 4.320 -0.000 0.000 0.310 420 A C -0.136 177.462 177.584 0.024 0.000 1.202 420 A CA -0.395 51.624 52.037 -0.030 0.000 0.837 420 A CB 1.312 20.166 19.000 -0.242 0.000 1.139 420 A HN 0.734 nan 8.150 nan 0.000 0.509 421 S N 1.433 117.129 115.700 -0.007 0.000 2.560 421 S HA 0.297 4.767 4.470 -0.000 0.000 0.284 421 S C 1.402 176.041 174.600 0.066 0.000 1.327 421 S CA 0.313 58.531 58.200 0.030 0.000 1.055 421 S CB 0.521 63.727 63.200 0.011 0.000 0.868 421 S HN 1.175 nan 8.310 nan 0.000 0.506 422 G N 2.631 111.490 108.800 0.098 0.000 2.985 422 G HA2 0.191 4.151 3.960 -0.000 0.000 0.209 422 G HA3 0.191 4.151 3.960 -0.000 0.000 0.209 422 G C 0.762 175.716 174.900 0.089 0.000 1.165 422 G CA 0.459 45.639 45.100 0.133 0.000 0.776 422 G HN 0.719 nan 8.290 nan 0.000 0.541 423 T N -0.523 114.064 114.554 0.054 0.000 3.388 423 T HA 0.182 4.532 4.350 -0.000 0.000 0.254 423 T C 0.221 174.928 174.700 0.012 0.000 1.002 423 T CA -0.216 61.907 62.100 0.038 0.000 1.164 423 T CB 0.531 69.422 68.868 0.038 0.000 1.184 423 T HN 0.112 nan 8.240 nan 0.000 0.399 424 E N 2.263 122.463 120.200 -0.001 0.000 2.343 424 E HA 0.302 4.652 4.350 -0.000 0.000 0.269 424 E C -2.544 174.004 176.600 -0.087 0.000 1.047 424 E CA -2.338 54.043 56.400 -0.032 0.000 0.874 424 E CB 0.745 30.434 29.700 -0.018 0.000 1.033 424 E HN 0.074 nan 8.360 nan 0.000 0.409 425 P HA 0.073 nan 4.420 nan 0.000 0.237 425 P C -0.837 176.264 177.300 -0.332 0.000 1.701 425 P CA 0.583 63.515 63.100 -0.280 0.000 0.955 425 P CB -0.131 31.324 31.700 -0.409 0.000 1.937 426 I N -0.001 120.465 120.570 -0.173 0.000 3.002 426 I HA 0.452 4.621 4.170 -0.000 0.000 0.310 426 I C 0.405 176.486 176.117 -0.059 0.000 1.087 426 I CA -1.060 60.182 61.300 -0.097 0.000 1.017 426 I CB 2.785 40.769 38.000 -0.027 0.000 1.226 426 I HN -0.131 nan 8.210 nan 0.000 0.443 427 I N 3.324 123.891 120.570 -0.005 0.000 2.933 427 I HA 0.299 4.469 4.170 -0.000 0.000 0.306 427 I C -0.025 176.145 176.117 0.089 0.000 1.516 427 I CA -0.369 60.944 61.300 0.022 0.000 0.819 427 I CB -0.199 37.805 38.000 0.005 0.000 2.085 427 I HN 0.585 nan 8.210 nan 0.000 0.621 428 R N 2.708 123.291 120.500 0.139 0.000 2.655 428 R HA 0.110 4.450 4.340 -0.000 0.000 0.266 428 R C -0.635 175.844 176.300 0.298 0.000 0.981 428 R CA 0.926 57.171 56.100 0.242 0.000 1.098 428 R CB 0.286 30.863 30.300 0.461 0.000 0.928 428 R HN 0.450 nan 8.270 nan 0.000 0.425 429 I N 2.777 123.505 120.570 0.263 0.000 2.468 429 I HA 0.280 4.449 4.170 -0.000 0.000 0.284 429 I C -0.951 175.311 176.117 0.241 0.000 1.038 429 I CA -0.509 60.950 61.300 0.266 0.000 1.083 429 I CB 1.011 39.089 38.000 0.131 0.000 1.223 429 I HN 0.281 nan 8.210 nan 0.000 0.443 430 F N 3.804 123.856 119.950 0.169 0.000 2.508 430 F HA 0.657 5.184 4.527 -0.000 0.000 0.325 430 F C 0.424 176.329 175.800 0.175 0.000 1.090 430 F CA -0.724 57.392 58.000 0.193 0.000 0.945 430 F CB 2.279 41.471 39.000 0.320 0.000 1.156 430 F HN 0.409 nan 8.300 nan 0.000 0.463 431 S N 1.444 117.214 115.700 0.115 0.000 2.546 431 S HA 0.782 5.251 4.470 -0.000 0.000 0.274 431 S C -1.285 173.093 174.600 -0.370 0.000 1.121 431 S CA -0.779 57.361 58.200 -0.099 0.000 0.887 431 S CB 2.571 65.786 63.200 0.025 0.000 1.094 431 S HN 0.746 nan 8.310 nan 0.000 0.474 432 E N 0.722 120.549 120.200 -0.622 0.000 2.343 432 E HA 0.707 5.057 4.350 -0.000 0.000 0.278 432 E C -1.244 175.220 176.600 -0.228 0.000 0.910 432 E CA -0.929 55.163 56.400 -0.514 0.000 0.757 432 E CB 1.861 31.027 29.700 -0.889 0.000 1.218 432 E HN 1.186 nan 8.360 nan 0.000 0.435 433 A N 2.884 125.706 122.820 0.004 0.000 2.536 433 A HA 0.419 4.739 4.320 -0.000 0.000 0.293 433 A C -0.720 176.978 177.584 0.189 0.000 1.119 433 A CA -0.695 51.398 52.037 0.092 0.000 0.654 433 A CB 1.381 20.286 19.000 -0.158 0.000 1.291 433 A HN 0.573 nan 8.150 nan 0.000 0.439 434 K N 0.422 120.873 120.400 0.086 0.000 2.417 434 K HA 0.204 4.524 4.320 -0.000 0.000 0.196 434 K C -0.015 176.615 176.600 0.050 0.000 1.023 434 K CA 1.003 57.318 56.287 0.046 0.000 1.122 434 K CB 0.088 32.541 32.500 -0.079 0.000 0.850 434 K HN 0.731 nan 8.250 nan 0.000 0.521 435 S N -1.121 114.489 115.700 -0.151 0.000 2.537 435 S HA 0.305 4.775 4.470 -0.000 0.000 0.270 435 S C 0.246 174.497 174.600 -0.582 0.000 1.142 435 S CA -1.041 56.838 58.200 -0.536 0.000 0.870 435 S CB 1.991 64.985 63.200 -0.343 0.000 1.112 435 S HN -0.048 nan 8.310 nan 0.000 0.466 436 K N 0.724 120.645 120.400 -0.799 0.000 2.152 436 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 436 K C 1.311 177.721 176.600 -0.317 0.000 1.048 436 K CA 1.866 57.886 56.287 -0.445 0.000 0.933 436 K CB -0.196 32.087 32.500 -0.361 0.000 0.721 436 K HN 0.587 nan 8.250 nan 0.000 0.447 437 E N 1.042 121.047 120.200 -0.324 0.000 2.012 437 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 437 E C 1.850 178.238 176.600 -0.354 0.000 1.007 437 E CA 1.241 57.476 56.400 -0.275 0.000 0.816 437 E CB -0.040 29.517 29.700 -0.238 0.000 0.762 437 E HN 0.021 nan 8.360 nan 0.000 0.451 438 K N 0.266 120.396 120.400 -0.452 0.000 2.103 438 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 438 K C 2.009 178.054 176.600 -0.925 0.000 1.048 438 K CA 1.150 56.962 56.287 -0.792 0.000 0.930 438 K CB -0.515 31.521 32.500 -0.774 0.000 0.716 438 K HN 0.167 nan 8.250 nan 0.000 0.444 439 A N 1.108 123.621 122.820 -0.511 0.000 1.883 439 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 439 A C 2.264 179.707 177.584 -0.234 0.000 1.186 439 A CA 1.915 53.767 52.037 -0.309 0.000 0.624 439 A CB -0.466 18.441 19.000 -0.155 0.000 0.822 439 A HN 0.288 nan 8.150 nan 0.000 0.444 440 Q N 0.024 119.688 119.800 -0.226 0.000 2.046 440 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 440 Q C 1.854 177.773 176.000 -0.135 0.000 0.975 440 Q CA 2.202 57.916 55.803 -0.148 0.000 0.836 440 Q CB -0.377 28.279 28.738 -0.137 0.000 0.896 440 Q HN 0.756 nan 8.270 nan 0.000 0.428 441 E N -0.823 119.246 120.200 -0.218 0.000 2.021 441 E HA -0.232 4.118 4.350 -0.000 0.000 0.200 441 E C 2.057 178.641 176.600 -0.026 0.000 1.015 441 E CA 1.681 57.987 56.400 -0.157 0.000 0.824 441 E CB -0.460 29.080 29.700 -0.267 0.000 0.762 441 E HN 0.554 nan 8.360 nan 0.000 0.454 442 Y N 0.759 120.933 120.300 -0.210 0.000 2.193 442 Y HA -0.255 4.295 4.550 -0.000 0.000 0.285 442 Y C 2.578 178.451 175.900 -0.044 0.000 1.166 442 Y CA 0.145 58.131 58.100 -0.190 0.000 1.181 442 Y CB -0.170 38.147 38.460 -0.238 0.000 0.976 442 Y HN 0.157 nan 8.280 nan 0.000 0.520 443 L N 0.449 121.732 121.223 0.099 0.000 1.994 443 L HA -0.280 4.060 4.340 -0.000 0.000 0.208 443 L C 1.977 178.890 176.870 0.072 0.000 1.071 443 L CA 1.502 56.385 54.840 0.072 0.000 0.745 443 L CB -0.449 41.615 42.059 0.010 0.000 0.892 443 L HN 0.316 nan 8.230 nan 0.000 0.431 444 N N 0.211 118.938 118.700 0.045 0.000 2.104 444 N HA -0.230 4.510 4.740 -0.000 0.000 0.190 444 N C 1.853 177.413 175.510 0.082 0.000 1.024 444 N CA 1.201 54.280 53.050 0.048 0.000 0.853 444 N CB -0.575 37.928 38.487 0.025 0.000 1.008 444 N HN 0.313 nan 8.380 nan 0.000 0.424 445 L N 1.435 122.723 121.223 0.108 0.000 2.043 445 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 445 L C 2.070 179.030 176.870 0.149 0.000 1.075 445 L CA 1.897 56.826 54.840 0.148 0.000 0.752 445 L CB -1.535 40.624 42.059 0.168 0.000 0.891 445 L HN 0.133 nan 8.230 nan 0.000 0.432 446 G N -0.075 108.809 108.800 0.140 0.000 2.404 446 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.215 446 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.215 446 G C 1.686 176.653 174.900 0.112 0.000 1.174 446 G CA 0.864 46.046 45.100 0.137 0.000 0.780 446 G HN 0.455 nan 8.290 nan 0.000 0.537 447 I N 0.547 121.173 120.570 0.093 0.000 2.286 447 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 447 I C 2.621 178.782 176.117 0.073 0.000 1.115 447 I CA 1.417 62.761 61.300 0.074 0.000 1.392 447 I CB -0.261 37.772 38.000 0.055 0.000 1.065 447 I HN 0.321 nan 8.210 nan 0.000 0.418 448 E N 1.743 121.992 120.200 0.081 0.000 2.023 448 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 448 E C 2.399 179.049 176.600 0.084 0.000 1.003 448 E CA 1.483 57.931 56.400 0.081 0.000 0.809 448 E CB -0.101 29.657 29.700 0.096 0.000 0.755 448 E HN 0.433 nan 8.360 nan 0.000 0.449 449 L N 0.976 122.263 121.223 0.106 0.000 2.079 449 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 449 L C 2.808 179.727 176.870 0.081 0.000 1.081 449 L CA 0.809 55.710 54.840 0.102 0.000 0.752 449 L CB -0.480 41.657 42.059 0.130 0.000 0.896 449 L HN 0.347 nan 8.230 nan 0.000 0.433 450 L N -0.078 121.193 121.223 0.081 0.000 1.989 450 L HA -0.274 4.066 4.340 -0.000 0.000 0.211 450 L C 2.646 179.550 176.870 0.057 0.000 1.071 450 L CA 1.705 56.586 54.840 0.068 0.000 0.749 450 L CB -0.180 41.921 42.059 0.070 0.000 0.890 450 L HN 0.324 nan 8.230 nan 0.000 0.431 451 E N 0.059 120.292 120.200 0.055 0.000 2.051 451 E HA -0.290 4.060 4.350 -0.000 0.000 0.192 451 E C 2.058 178.683 176.600 0.042 0.000 0.991 451 E CA 1.740 58.167 56.400 0.045 0.000 0.799 451 E CB -0.141 29.585 29.700 0.042 0.000 0.748 451 E HN 0.601 nan 8.360 nan 0.000 0.449 452 K N 0.858 121.285 120.400 0.045 0.000 2.209 452 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 452 K C 2.100 178.722 176.600 0.038 0.000 1.048 452 K CA 1.270 57.581 56.287 0.040 0.000 0.940 452 K CB -0.088 32.438 32.500 0.043 0.000 0.729 452 K HN 0.040 nan 8.250 nan 0.000 0.451 453 A N 1.821 124.667 122.820 0.043 0.000 1.872 453 A HA 0.057 4.377 4.320 -0.000 0.000 0.214 453 A C 1.337 178.942 177.584 0.035 0.000 1.187 453 A CA 0.914 52.975 52.037 0.040 0.000 0.614 453 A CB -0.547 18.480 19.000 0.046 0.000 0.826 453 A HN 0.366 nan 8.150 nan 0.000 0.442 454 L N -2.529 118.715 121.223 0.036 0.000 2.744 454 L HA 0.698 5.038 4.340 -0.000 0.000 0.218 454 L C 0.726 177.614 176.870 0.030 0.000 1.190 454 L CA -0.496 54.364 54.840 0.033 0.000 0.869 454 L CB -0.975 41.106 42.059 0.037 0.000 1.652 454 L HN 0.959 nan 8.230 nan 0.000 0.519 455 S N 0.000 115.717 115.700 0.028 0.000 2.498 455 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 455 S CA 0.000 58.214 58.200 0.024 0.000 1.107 455 S CB 0.000 63.214 63.200 0.023 0.000 0.593 455 S HN 0.000 nan 8.310 nan 0.000 0.517