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 3dnv_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKLVTWMNNQ RVGELTKLAN GAHTFKYAPE WLASRYARPL SLSLPLQRGN DATA SEQUENCE ITSDAVFNFF DNLLPDSPIV RDRIVKRYHA KSRQPFDLLS EIGRDSVGAV DATA SEQUENCE TLIPEDETVT HPIMAWEKLT EARLEEVLTA YKAXXXXXXX XXXXDFRISV DATA SEQUENCE AGAQEKTALL RIGNDWCIPK GITPTTHIIK LPIXXXXXXX XXXXLSQSVD DATA SEQUENCE NEYYCLLLAK ELGLNVPDAE IIKAGNVRAL AVERFDRRWN AERTVLLRLP DATA SEQUENCE QEDMCQTFGL PSSVKYESDG GPGIARIMAF LXGSSEALKD RYDFMKFQVF DATA SEQUENCE QWLIGATQGH AKNFSVFIQA GGSYRLTPFY DIISAFPVLG GTGIHISDLK DATA SEQUENCE LAMGLNASKG KKTAIDKIYP RHFLATAKVL RFPEVQMHEI LSDFARXIPA DATA SEQUENCE ALDNVKTSLP TDFPENVVTA VESNVLRLHG RLSREY 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.452 177.300 0.253 0.000 1.155 2 P CA 0.000 63.184 63.100 0.140 0.000 0.800 2 P CB 0.000 31.773 31.700 0.122 0.000 0.726 3 K N 1.404 121.897 120.400 0.155 0.000 2.518 3 K HA 0.252 4.572 4.320 -0.000 0.000 0.276 3 K C 0.078 176.781 176.600 0.172 0.000 0.974 3 K CA 0.011 56.400 56.287 0.171 0.000 0.986 3 K CB 0.581 33.108 32.500 0.044 0.000 0.901 3 K HN 0.353 nan 8.250 nan 0.000 0.497 4 L N 3.080 124.403 121.223 0.166 0.000 2.276 4 L HA 0.197 4.537 4.340 -0.000 0.000 0.286 4 L C -0.669 176.215 176.870 0.023 0.000 1.024 4 L CA -0.986 53.870 54.840 0.027 0.000 0.826 4 L CB 1.502 43.481 42.059 -0.132 0.000 1.211 4 L HN 0.349 nan 8.230 nan 0.000 0.422 5 V N 2.920 122.862 119.914 0.046 0.000 2.521 5 V HA 0.074 4.194 4.120 -0.000 0.000 0.286 5 V C 0.559 176.636 176.094 -0.029 0.000 1.034 5 V CA -0.029 62.252 62.300 -0.030 0.000 1.045 5 V CB 1.073 32.935 31.823 0.066 0.000 0.974 5 V HN 0.695 nan 8.190 nan 0.000 0.480 6 T N 5.675 120.155 114.554 -0.125 0.000 2.728 6 T HA 0.365 4.715 4.350 -0.000 0.000 0.296 6 T C -0.537 174.001 174.700 -0.269 0.000 0.940 6 T CA -0.114 61.979 62.100 -0.011 0.000 1.013 6 T CB 0.191 69.196 68.868 0.229 0.000 0.912 6 T HN 0.592 nan 8.240 nan 0.000 0.484 7 W N 2.617 123.915 121.300 -0.003 0.000 2.647 7 W HA 0.715 5.375 4.660 -0.000 0.000 0.353 7 W C 0.091 176.566 176.519 -0.074 0.000 1.080 7 W CA -1.145 56.169 57.345 -0.051 0.000 1.208 7 W CB 1.396 30.843 29.460 -0.023 0.000 1.396 7 W HN 0.359 nan 8.180 nan 0.000 0.573 8 M N 3.715 123.400 119.600 0.141 0.000 2.037 8 M HA 0.226 4.706 4.480 -0.000 0.000 0.255 8 M C -0.663 175.690 176.300 0.087 0.000 0.914 8 M CA -0.146 55.188 55.300 0.056 0.000 0.986 8 M CB 0.359 32.907 32.600 -0.087 0.000 1.947 8 M HN 0.574 nan 8.290 nan 0.000 0.419 9 N N 3.172 121.921 118.700 0.081 0.000 2.756 9 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 9 N C -0.755 174.785 175.510 0.051 0.000 1.062 9 N CA 1.377 54.449 53.050 0.036 0.000 0.696 9 N CB -1.505 36.985 38.487 0.005 0.000 0.946 9 N HN 1.086 nan 8.380 nan 0.000 0.548 10 N N -1.100 117.662 118.700 0.104 0.000 2.747 10 N HA -0.247 4.493 4.740 -0.000 0.000 0.249 10 N C -1.110 174.606 175.510 0.344 0.000 1.107 10 N CA 0.695 53.808 53.050 0.105 0.000 0.707 10 N CB -0.386 38.081 38.487 -0.034 0.000 1.054 10 N HN 0.549 nan 8.380 nan 0.000 0.555 11 Q N 0.592 120.665 119.800 0.454 0.000 2.310 11 Q HA 0.257 4.597 4.340 -0.000 0.000 0.270 11 Q C -0.396 175.686 176.000 0.136 0.000 1.025 11 Q CA -0.590 55.423 55.803 0.351 0.000 0.772 11 Q CB 2.279 31.155 28.738 0.231 0.000 1.253 11 Q HN 0.183 nan 8.270 nan 0.000 0.450 12 R N 2.535 122.933 120.500 -0.169 0.000 2.446 12 R HA 0.067 4.407 4.340 -0.000 0.000 0.314 12 R C 0.208 176.269 176.300 -0.399 0.000 1.003 12 R CA 0.156 55.794 56.100 -0.771 0.000 1.018 12 R CB 0.411 30.268 30.300 -0.738 0.000 0.945 12 R HN 0.492 nan 8.270 nan 0.000 0.419 13 V N 3.764 123.325 119.914 -0.589 0.000 2.795 13 V HA 0.292 4.412 4.120 -0.000 0.000 0.243 13 V C 1.135 177.089 176.094 -0.232 0.000 1.069 13 V CA 1.305 63.139 62.300 -0.776 0.000 1.089 13 V CB 0.361 31.618 31.823 -0.943 0.000 0.756 13 V HN 1.033 nan 8.190 nan 0.000 0.471 14 G N -0.500 108.156 108.800 -0.239 0.000 2.356 14 G HA2 0.403 4.363 3.960 -0.000 0.000 0.281 14 G HA3 0.403 4.363 3.960 -0.000 0.000 0.281 14 G C -1.874 172.780 174.900 -0.410 0.000 1.246 14 G CA -0.604 44.296 45.100 -0.333 0.000 0.889 14 G HN 0.185 nan 8.290 nan 0.000 0.486 15 E N -0.897 118.884 120.200 -0.698 0.000 2.314 15 E HA 0.537 4.887 4.350 -0.000 0.000 0.272 15 E C -1.588 174.792 176.600 -0.366 0.000 0.884 15 E CA -0.828 55.340 56.400 -0.388 0.000 0.753 15 E CB 3.063 32.603 29.700 -0.268 0.000 1.213 15 E HN 0.397 nan 8.360 nan 0.000 0.432 16 L N 1.649 122.867 121.223 -0.008 0.000 2.282 16 L HA 0.473 4.813 4.340 -0.000 0.000 0.288 16 L C -0.975 175.965 176.870 0.118 0.000 1.033 16 L CA 0.212 55.126 54.840 0.123 0.000 0.807 16 L CB 1.584 43.630 42.059 -0.022 0.000 1.209 16 L HN 0.494 nan 8.230 nan 0.000 0.423 17 T N 4.768 119.331 114.554 0.016 0.000 2.841 17 T HA 0.384 4.734 4.350 -0.000 0.000 0.283 17 T C -0.749 173.748 174.700 -0.337 0.000 1.000 17 T CA -0.668 61.354 62.100 -0.131 0.000 0.977 17 T CB 1.388 70.189 68.868 -0.112 0.000 0.979 17 T HN 0.511 nan 8.240 nan 0.000 0.446 18 K N 4.416 124.414 120.400 -0.670 0.000 2.464 18 K HA 0.449 4.769 4.320 -0.000 0.000 0.252 18 K C -0.219 176.094 176.600 -0.478 0.000 1.000 18 K CA -0.558 55.241 56.287 -0.814 0.000 0.951 18 K CB 0.384 32.040 32.500 -1.407 0.000 1.183 18 K HN 0.542 nan 8.250 nan 0.000 0.445 19 L N 2.419 123.453 121.223 -0.313 0.000 2.468 19 L HA 0.077 4.417 4.340 -0.000 0.000 0.253 19 L C 1.836 178.600 176.870 -0.177 0.000 1.237 19 L CA 0.031 54.753 54.840 -0.196 0.000 0.823 19 L CB 0.276 42.257 42.059 -0.130 0.000 1.124 19 L HN 0.767 nan 8.230 nan 0.000 0.504 20 A N 1.141 123.890 122.820 -0.118 0.000 1.883 20 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 20 A C 1.712 179.246 177.584 -0.084 0.000 1.186 20 A CA 2.003 53.985 52.037 -0.091 0.000 0.624 20 A CB -1.212 17.750 19.000 -0.062 0.000 0.822 20 A HN 0.977 nan 8.150 nan 0.000 0.444 21 N N -0.935 117.719 118.700 -0.077 0.000 2.609 21 N HA 0.185 4.925 4.740 -0.000 0.000 0.190 21 N C 0.955 176.418 175.510 -0.077 0.000 1.157 21 N CA 0.659 53.672 53.050 -0.063 0.000 0.918 21 N CB -0.270 38.187 38.487 -0.050 0.000 0.978 21 N HN 0.702 nan 8.380 nan 0.000 0.448 22 G N -0.184 108.544 108.800 -0.119 0.000 2.160 22 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.251 22 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.251 22 G C 0.070 174.875 174.900 -0.157 0.000 1.008 22 G CA 0.059 45.067 45.100 -0.154 0.000 0.724 22 G HN 0.754 nan 8.290 nan 0.000 0.514 23 A N 0.239 122.977 122.820 -0.138 0.000 2.320 23 A HA 0.679 4.999 4.320 -0.000 0.000 0.287 23 A C 0.162 177.696 177.584 -0.084 0.000 1.181 23 A CA -0.395 51.612 52.037 -0.050 0.000 0.831 23 A CB 0.273 19.256 19.000 -0.027 0.000 1.102 23 A HN 0.534 nan 8.150 nan 0.000 0.513 24 H N 1.376 120.471 119.070 0.042 0.000 2.646 24 H HA 0.523 5.079 4.556 -0.000 0.000 0.325 24 H C 0.725 176.124 175.328 0.119 0.000 1.075 24 H CA 1.025 57.134 56.048 0.102 0.000 1.421 24 H CB 1.098 31.038 29.762 0.296 0.000 1.461 24 H HN 0.747 nan 8.280 nan 0.000 0.525 25 T N 0.089 114.751 114.554 0.181 0.000 2.896 25 T HA 0.595 4.945 4.350 -0.000 0.000 0.297 25 T C -1.109 173.718 174.700 0.211 0.000 1.108 25 T CA -0.953 61.245 62.100 0.163 0.000 1.004 25 T CB 1.680 70.581 68.868 0.054 0.000 1.159 25 T HN 0.368 nan 8.240 nan 0.000 0.499 26 F N 0.447 120.415 119.950 0.029 0.000 2.588 26 F HA 0.764 5.291 4.527 -0.000 0.000 0.310 26 F C -0.986 174.743 175.800 -0.119 0.000 1.082 26 F CA -0.839 57.140 58.000 -0.034 0.000 0.929 26 F CB 2.096 41.088 39.000 -0.013 0.000 1.254 26 F HN 0.877 nan 8.300 nan 0.000 0.455 27 K N 5.005 124.821 120.400 -0.974 0.000 2.565 27 K HA 0.347 4.667 4.320 -0.000 0.000 0.249 27 K C -1.835 174.364 176.600 -0.668 0.000 0.958 27 K CA -0.551 55.404 56.287 -0.553 0.000 0.806 27 K CB 1.091 33.415 32.500 -0.294 0.000 1.194 27 K HN 0.719 nan 8.250 nan 0.000 0.434 28 Y N 1.740 121.972 120.300 -0.114 0.000 2.497 28 Y HA 0.144 4.694 4.550 -0.000 0.000 0.334 28 Y C 0.861 176.759 175.900 -0.004 0.000 1.199 28 Y CA -0.232 57.894 58.100 0.043 0.000 1.425 28 Y CB 1.023 39.635 38.460 0.254 0.000 1.291 28 Y HN 0.617 nan 8.280 nan 0.000 0.562 29 A N 6.189 129.132 122.820 0.206 0.000 2.409 29 A HA 0.219 4.539 4.320 -0.000 0.000 0.267 29 A C -1.731 175.966 177.584 0.188 0.000 1.127 29 A CA -1.424 50.681 52.037 0.114 0.000 0.795 29 A CB 0.191 19.223 19.000 0.053 0.000 1.061 29 A HN 0.617 nan 8.150 nan 0.000 0.502 30 P HA -0.274 nan 4.420 nan 0.000 0.216 30 P C 1.342 178.699 177.300 0.095 0.000 1.154 30 P CA 1.984 65.140 63.100 0.093 0.000 0.865 30 P CB 0.137 31.870 31.700 0.055 0.000 0.789 31 E N -1.366 118.896 120.200 0.104 0.000 2.153 31 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 31 E C 2.081 178.774 176.600 0.154 0.000 0.988 31 E CA 0.908 57.372 56.400 0.105 0.000 0.811 31 E CB -1.364 28.397 29.700 0.101 0.000 0.746 31 E HN 0.433 nan 8.360 nan 0.000 0.466 32 W N 2.169 123.480 121.300 0.019 0.000 2.409 32 W HA -0.029 4.631 4.660 -0.000 0.000 0.299 32 W C 1.720 178.242 176.519 0.004 0.000 1.203 32 W CA 0.565 57.927 57.345 0.028 0.000 1.298 32 W CB -0.048 29.447 29.460 0.059 0.000 1.127 32 W HN 0.035 nan 8.180 nan 0.000 0.528 33 L N 1.240 122.478 121.223 0.024 0.000 2.261 33 L HA -0.185 4.155 4.340 -0.000 0.000 0.216 33 L C 2.462 179.229 176.870 -0.172 0.000 1.114 33 L CA 1.462 56.230 54.840 -0.119 0.000 0.777 33 L CB -0.891 41.170 42.059 0.003 0.000 0.910 33 L HN 0.010 nan 8.230 nan 0.000 0.440 34 A N -1.575 121.175 122.820 -0.118 0.000 2.252 34 A HA 0.075 4.395 4.320 -0.000 0.000 0.213 34 A C 1.295 178.798 177.584 -0.135 0.000 1.188 34 A CA -0.014 51.960 52.037 -0.104 0.000 0.863 34 A CB 0.069 19.045 19.000 -0.040 0.000 0.893 34 A HN 0.243 nan 8.150 nan 0.000 0.495 35 S N -0.463 115.119 115.700 -0.197 0.000 2.569 35 S HA 0.080 4.550 4.470 -0.000 0.000 0.274 35 S C 1.367 175.847 174.600 -0.200 0.000 1.353 35 S CA -0.085 58.012 58.200 -0.173 0.000 1.023 35 S CB 0.442 63.493 63.200 -0.248 0.000 0.876 35 S HN 0.525 nan 8.310 nan 0.000 0.540 36 R N 1.442 121.902 120.500 -0.067 0.000 2.073 36 R HA -0.028 4.312 4.340 -0.000 0.000 0.229 36 R C 1.389 177.550 176.300 -0.231 0.000 1.120 36 R CA 1.665 57.685 56.100 -0.132 0.000 0.967 36 R CB -0.326 29.911 30.300 -0.105 0.000 0.862 36 R HN 0.749 nan 8.270 nan 0.000 0.436 37 Y N 0.640 120.797 120.300 -0.237 0.000 2.578 37 Y HA 0.190 4.740 4.550 -0.000 0.000 0.297 37 Y C 0.858 176.434 175.900 -0.539 0.000 1.176 37 Y CA -0.271 57.692 58.100 -0.229 0.000 1.315 37 Y CB -0.406 38.049 38.460 -0.008 0.000 1.031 37 Y HN 0.029 nan 8.280 nan 0.000 0.524 38 A N 2.580 124.943 122.820 -0.762 0.000 2.598 38 A HA 0.238 4.558 4.320 -0.000 0.000 0.239 38 A C 0.706 178.019 177.584 -0.452 0.000 1.032 38 A CA 0.388 51.751 52.037 -1.122 0.000 0.760 38 A CB -0.277 18.226 19.000 -0.828 0.000 0.946 38 A HN 0.568 nan 8.150 nan 0.000 0.512 39 R N 2.201 122.607 120.500 -0.156 0.000 2.753 39 R HA 0.512 4.852 4.340 -0.000 0.000 0.272 39 R C -3.534 172.920 176.300 0.257 0.000 1.034 39 R CA -1.541 54.613 56.100 0.090 0.000 0.869 39 R CB 1.048 31.445 30.300 0.162 0.000 1.264 39 R HN 0.425 nan 8.270 nan 0.000 0.481 40 P HA 0.024 nan 4.420 nan 0.000 0.272 40 P C 0.439 177.802 177.300 0.106 0.000 1.223 40 P CA -0.565 62.587 63.100 0.088 0.000 0.784 40 P CB 0.888 32.615 31.700 0.045 0.000 0.923 41 L N 1.587 122.838 121.223 0.047 0.000 2.093 41 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 41 L C 1.014 177.610 176.870 -0.455 0.000 1.085 41 L CA 1.947 56.622 54.840 -0.274 0.000 0.755 41 L CB -0.496 41.166 42.059 -0.663 0.000 0.904 41 L HN 0.587 nan 8.230 nan 0.000 0.435 42 S N -2.571 112.851 115.700 -0.463 0.000 2.533 42 S HA 0.296 4.766 4.470 -0.000 0.000 0.271 42 S C 0.640 175.137 174.600 -0.171 0.000 1.143 42 S CA -0.763 57.221 58.200 -0.360 0.000 0.891 42 S CB 0.651 63.451 63.200 -0.666 0.000 1.105 42 S HN 0.119 nan 8.310 nan 0.000 0.468 43 L N 3.233 124.395 121.223 -0.102 0.000 2.189 43 L HA -0.083 4.257 4.340 -0.000 0.000 0.214 43 L C 2.624 179.464 176.870 -0.050 0.000 1.097 43 L CA 1.684 56.489 54.840 -0.058 0.000 0.764 43 L CB -0.662 41.343 42.059 -0.091 0.000 0.900 43 L HN 0.892 nan 8.230 nan 0.000 0.436 44 S N -0.608 115.042 115.700 -0.085 0.000 2.515 44 S HA 0.006 4.476 4.470 -0.000 0.000 0.231 44 S C 1.007 175.590 174.600 -0.028 0.000 0.987 44 S CA 0.272 58.449 58.200 -0.038 0.000 0.936 44 S CB -0.198 62.987 63.200 -0.024 0.000 0.766 44 S HN 0.411 nan 8.310 nan 0.000 0.528 45 L N 2.826 124.010 121.223 -0.066 0.000 2.784 45 L HA 0.415 4.755 4.340 -0.000 0.000 0.241 45 L C -2.602 174.353 176.870 0.142 0.000 1.352 45 L CA -2.121 52.713 54.840 -0.009 0.000 0.911 45 L CB 0.896 42.842 42.059 -0.189 0.000 1.227 45 L HN 0.039 nan 8.230 nan 0.000 0.501 46 P HA -0.052 nan 4.420 nan 0.000 0.264 46 P C 0.019 177.431 177.300 0.188 0.000 1.183 46 P CA 0.076 63.248 63.100 0.120 0.000 0.763 46 P CB 0.813 32.565 31.700 0.087 0.000 0.807 47 L N 3.332 124.564 121.223 0.016 0.000 2.601 47 L HA -0.019 4.321 4.340 -0.000 0.000 0.277 47 L C 1.307 178.221 176.870 0.073 0.000 1.219 47 L CA 0.852 55.608 54.840 -0.140 0.000 0.915 47 L CB -0.715 41.170 42.059 -0.289 0.000 1.160 47 L HN 0.573 nan 8.230 nan 0.000 0.494 48 Q N 2.408 122.342 119.800 0.223 0.000 2.685 48 Q HA 0.416 4.756 4.340 -0.000 0.000 0.301 48 Q C -0.307 175.824 176.000 0.218 0.000 0.924 48 Q CA -1.081 54.830 55.803 0.180 0.000 0.755 48 Q CB 1.568 30.409 28.738 0.171 0.000 1.470 48 Q HN 0.376 nan 8.270 nan 0.000 0.434 49 R N 0.311 120.893 120.500 0.138 0.000 2.066 49 R HA 0.115 4.455 4.340 -0.000 0.000 0.224 49 R C 1.243 177.602 176.300 0.098 0.000 1.122 49 R CA 1.109 57.278 56.100 0.116 0.000 0.974 49 R CB -0.352 29.991 30.300 0.072 0.000 0.871 49 R HN 0.692 nan 8.270 nan 0.000 0.435 50 G N 1.279 110.128 108.800 0.082 0.000 2.479 50 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.275 50 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.275 50 G C -0.223 174.703 174.900 0.044 0.000 1.421 50 G CA -0.526 44.607 45.100 0.054 0.000 1.059 50 G HN 0.155 nan 8.290 nan 0.000 0.535 51 N N 0.446 119.161 118.700 0.025 0.000 2.444 51 N HA 0.205 4.945 4.740 -0.000 0.000 0.271 51 N C -0.196 175.345 175.510 0.051 0.000 1.069 51 N CA -0.306 52.751 53.050 0.012 0.000 0.965 51 N CB 1.478 39.965 38.487 -0.000 0.000 1.092 51 N HN 0.093 nan 8.380 nan 0.000 0.476 52 I N 1.825 122.443 120.570 0.080 0.000 2.371 52 I HA 0.109 4.279 4.170 -0.000 0.000 0.290 52 I C 1.654 177.840 176.117 0.115 0.000 1.028 52 I CA -0.103 61.263 61.300 0.110 0.000 1.345 52 I CB 0.224 38.309 38.000 0.142 0.000 1.407 52 I HN 0.510 nan 8.210 nan 0.000 0.501 53 T N -0.096 114.516 114.554 0.097 0.000 3.003 53 T HA 0.095 4.445 4.350 -0.000 0.000 0.261 53 T C 0.802 175.564 174.700 0.103 0.000 1.003 53 T CA -0.147 62.011 62.100 0.097 0.000 0.917 53 T CB -0.028 68.877 68.868 0.063 0.000 1.084 53 T HN 0.594 nan 8.240 nan 0.000 0.522 54 S N 1.740 117.501 115.700 0.100 0.000 2.580 54 S HA 0.084 4.554 4.470 -0.000 0.000 0.266 54 S C 0.631 175.307 174.600 0.125 0.000 1.354 54 S CA -0.323 57.934 58.200 0.095 0.000 1.008 54 S CB 0.361 63.611 63.200 0.083 0.000 0.898 54 S HN 0.187 nan 8.310 nan 0.000 0.555 55 D N 1.071 121.541 120.400 0.116 0.000 2.350 55 D HA -0.007 4.633 4.640 -0.000 0.000 0.216 55 D C 2.021 178.434 176.300 0.189 0.000 0.968 55 D CA 1.224 55.318 54.000 0.158 0.000 0.894 55 D CB -0.674 40.198 40.800 0.121 0.000 0.909 55 D HN 0.703 nan 8.370 nan 0.000 0.520 56 A N 0.691 123.594 122.820 0.137 0.000 1.972 56 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 56 A C 2.489 180.156 177.584 0.137 0.000 1.169 56 A CA 0.863 52.969 52.037 0.114 0.000 0.635 56 A CB -0.517 18.525 19.000 0.070 0.000 0.810 56 A HN 0.154 nan 8.150 nan 0.000 0.446 57 V N -1.299 118.723 119.914 0.178 0.000 2.261 57 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 57 V C 2.246 178.552 176.094 0.352 0.000 1.047 57 V CA 2.185 64.637 62.300 0.253 0.000 1.015 57 V CB -0.989 31.024 31.823 0.316 0.000 0.642 57 V HN 0.643 nan 8.190 nan 0.000 0.446 58 F N 1.860 121.906 119.950 0.160 0.000 2.113 58 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 58 F C 2.355 178.177 175.800 0.037 0.000 1.103 58 F CA 1.908 59.925 58.000 0.029 0.000 1.248 58 F CB -0.440 38.516 39.000 -0.072 0.000 0.999 58 F HN 0.162 nan 8.300 nan 0.000 0.475 59 N N 0.288 119.031 118.700 0.072 0.000 2.120 59 N HA -0.234 4.506 4.740 -0.000 0.000 0.188 59 N C 1.851 177.275 175.510 -0.145 0.000 1.024 59 N CA 1.598 54.619 53.050 -0.048 0.000 0.852 59 N CB -1.118 37.416 38.487 0.078 0.000 1.003 59 N HN 0.415 nan 8.380 nan 0.000 0.424 60 F N 0.972 120.801 119.950 -0.202 0.000 2.043 60 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 60 F C 1.966 177.523 175.800 -0.404 0.000 1.121 60 F CA 1.495 59.290 58.000 -0.341 0.000 1.199 60 F CB -0.652 38.042 39.000 -0.511 0.000 0.968 60 F HN -0.078 nan 8.300 nan 0.000 0.478 61 F N 0.462 120.252 119.950 -0.267 0.000 2.234 61 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 61 F C 2.322 177.867 175.800 -0.426 0.000 1.087 61 F CA 1.449 59.245 58.000 -0.341 0.000 1.340 61 F CB -0.726 38.215 39.000 -0.099 0.000 1.031 61 F HN 0.074 nan 8.300 nan 0.000 0.500 62 D N 0.140 120.317 120.400 -0.373 0.000 2.144 62 D HA -0.192 4.448 4.640 -0.000 0.000 0.199 62 D C 1.712 177.840 176.300 -0.286 0.000 0.984 62 D CA 1.135 54.883 54.000 -0.419 0.000 0.834 62 D CB -0.291 40.115 40.800 -0.656 0.000 0.955 62 D HN -0.016 nan 8.370 nan 0.000 0.465 63 N N -0.231 118.271 118.700 -0.330 0.000 2.571 63 N HA -0.024 4.716 4.740 -0.000 0.000 0.189 63 N C 1.203 176.537 175.510 -0.293 0.000 1.154 63 N CA 0.191 53.071 53.050 -0.284 0.000 0.907 63 N CB 0.142 38.446 38.487 -0.306 0.000 0.977 63 N HN 0.399 nan 8.380 nan 0.000 0.449 64 L N -0.332 120.705 121.223 -0.310 0.000 2.477 64 L HA 0.186 4.526 4.340 -0.000 0.000 0.220 64 L C 0.603 177.391 176.870 -0.137 0.000 1.106 64 L CA 0.284 54.979 54.840 -0.242 0.000 0.851 64 L CB 0.121 42.043 42.059 -0.228 0.000 0.994 64 L HN -0.026 nan 8.230 nan 0.000 0.462 65 L N -0.400 120.752 121.223 -0.118 0.000 2.375 65 L HA 0.399 4.739 4.340 -0.000 0.000 0.268 65 L C -2.130 174.713 176.870 -0.045 0.000 1.058 65 L CA -2.122 52.678 54.840 -0.066 0.000 0.803 65 L CB 0.366 42.391 42.059 -0.056 0.000 1.212 65 L HN -0.279 nan 8.230 nan 0.000 0.451 66 P HA -0.008 nan 4.420 nan 0.000 0.267 66 P C -0.549 176.754 177.300 0.005 0.000 1.201 66 P CA 0.151 63.258 63.100 0.010 0.000 0.775 66 P CB 0.608 32.332 31.700 0.039 0.000 0.854 67 D N -0.635 119.772 120.400 0.011 0.000 2.103 67 D HA -0.085 4.555 4.640 -0.000 0.000 0.199 67 D C 0.632 176.944 176.300 0.020 0.000 0.978 67 D CA 1.133 55.138 54.000 0.008 0.000 0.829 67 D CB -0.186 40.618 40.800 0.007 0.000 0.981 67 D HN 0.259 nan 8.370 nan 0.000 0.464 68 S N 0.372 116.089 115.700 0.029 0.000 2.515 68 S HA 0.032 4.502 4.470 -0.000 0.000 0.285 68 S C -1.831 172.787 174.600 0.030 0.000 1.265 68 S CA -1.253 56.965 58.200 0.031 0.000 1.079 68 S CB 0.871 64.093 63.200 0.035 0.000 0.877 68 S HN -0.121 nan 8.310 nan 0.000 0.493 69 P HA -0.009 nan 4.420 nan 0.000 0.225 69 P C 0.767 178.083 177.300 0.027 0.000 1.148 69 P CA 0.609 63.727 63.100 0.030 0.000 0.779 69 P CB 0.120 31.838 31.700 0.030 0.000 0.780 70 I N -1.569 119.015 120.570 0.024 0.000 2.333 70 I HA -0.146 4.024 4.170 -0.000 0.000 0.246 70 I C 2.229 178.358 176.117 0.021 0.000 1.106 70 I CA 1.167 62.478 61.300 0.018 0.000 1.411 70 I CB -1.196 36.813 38.000 0.015 0.000 1.082 70 I HN -0.214 nan 8.210 nan 0.000 0.420 71 V N 0.757 120.690 119.914 0.031 0.000 2.332 71 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 71 V C 2.576 178.697 176.094 0.045 0.000 1.055 71 V CA 1.806 64.131 62.300 0.042 0.000 1.038 71 V CB -0.898 30.960 31.823 0.059 0.000 0.651 71 V HN 0.364 nan 8.190 nan 0.000 0.450 72 R N -0.039 120.486 120.500 0.042 0.000 2.127 72 R HA -0.226 4.113 4.340 -0.000 0.000 0.238 72 R C 2.034 178.358 176.300 0.041 0.000 1.134 72 R CA 1.937 58.065 56.100 0.045 0.000 0.975 72 R CB -0.489 29.835 30.300 0.041 0.000 0.865 72 R HN 0.531 nan 8.270 nan 0.000 0.447 73 D N 0.181 120.597 120.400 0.026 0.000 2.117 73 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 73 D C 1.873 178.175 176.300 0.002 0.000 0.987 73 D CA 1.009 55.016 54.000 0.011 0.000 0.829 73 D CB 0.098 40.898 40.800 0.001 0.000 0.961 73 D HN 0.084 nan 8.370 nan 0.000 0.460 74 R N -0.372 120.132 120.500 0.005 0.000 2.200 74 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 74 R C 1.679 177.989 176.300 0.016 0.000 1.127 74 R CA 0.624 56.717 56.100 -0.013 0.000 0.989 74 R CB -0.108 30.180 30.300 -0.020 0.000 0.869 74 R HN 0.275 nan 8.270 nan 0.000 0.459 75 I N -0.634 119.980 120.570 0.073 0.000 2.400 75 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 75 I C 2.106 178.318 176.117 0.160 0.000 1.109 75 I CA 0.865 62.268 61.300 0.171 0.000 1.425 75 I CB -0.205 37.888 38.000 0.156 0.000 1.094 75 I HN -0.163 nan 8.210 nan 0.000 0.425 76 V N 0.894 120.852 119.914 0.074 0.000 2.490 76 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 76 V C 2.486 178.555 176.094 -0.042 0.000 1.061 76 V CA 1.817 64.138 62.300 0.035 0.000 1.064 76 V CB -0.862 30.965 31.823 0.007 0.000 0.670 76 V HN 0.374 nan 8.190 nan 0.000 0.461 77 K N 0.922 121.285 120.400 -0.061 0.000 1.973 77 K HA -0.120 4.200 4.320 -0.000 0.000 0.210 77 K C 2.218 178.757 176.600 -0.103 0.000 1.045 77 K CA 1.517 57.724 56.287 -0.134 0.000 0.937 77 K CB -0.374 32.068 32.500 -0.097 0.000 0.721 77 K HN 0.314 nan 8.250 nan 0.000 0.438 78 R N -0.775 119.666 120.500 -0.098 0.000 2.127 78 R HA -0.139 4.201 4.340 -0.000 0.000 0.228 78 R C 1.092 177.269 176.300 -0.204 0.000 1.125 78 R CA 2.085 58.034 56.100 -0.251 0.000 0.904 78 R CB -0.685 29.314 30.300 -0.502 0.000 0.831 78 R HN 0.275 nan 8.270 nan 0.000 0.431 79 Y N 0.595 120.941 120.300 0.078 0.000 2.960 79 Y HA 0.164 4.714 4.550 -0.000 0.000 0.393 79 Y C -0.488 175.499 175.900 0.145 0.000 1.118 79 Y CA -0.623 57.538 58.100 0.102 0.000 1.850 79 Y CB -1.197 37.301 38.460 0.064 0.000 1.827 79 Y HN 0.114 nan 8.280 nan 0.000 0.463 80 H N 0.694 119.815 119.070 0.084 0.000 1.637 80 H HA -0.084 4.472 4.556 -0.000 0.000 0.314 80 H C 0.513 175.889 175.328 0.080 0.000 0.766 80 H CA 0.128 56.214 56.048 0.063 0.000 1.056 80 H CB -0.467 29.318 29.762 0.039 0.000 1.475 80 H HN 0.649 nan 8.280 nan 0.000 0.246 81 A N 2.787 125.675 122.820 0.113 0.000 2.286 81 A HA 0.287 4.607 4.320 -0.000 0.000 0.286 81 A C 1.166 178.794 177.584 0.074 0.000 1.097 81 A CA -0.662 51.432 52.037 0.096 0.000 0.821 81 A CB 0.677 19.726 19.000 0.081 0.000 1.076 81 A HN 0.684 nan 8.150 nan 0.000 0.490 82 K N 0.096 120.545 120.400 0.082 0.000 2.487 82 K HA 0.173 4.493 4.320 -0.000 0.000 0.192 82 K C 0.182 176.826 176.600 0.073 0.000 1.027 82 K CA 0.850 57.183 56.287 0.078 0.000 1.054 82 K CB 0.033 32.587 32.500 0.089 0.000 0.824 82 K HN 0.626 nan 8.250 nan 0.000 0.510 83 S N -0.950 114.795 115.700 0.075 0.000 2.707 83 S HA 0.162 4.632 4.470 -0.000 0.000 0.270 83 S C -0.831 173.817 174.600 0.080 0.000 1.031 83 S CA -0.833 57.413 58.200 0.076 0.000 0.866 83 S CB 0.596 63.855 63.200 0.098 0.000 1.114 83 S HN 0.173 nan 8.310 nan 0.000 0.465 84 R N 0.604 121.151 120.500 0.077 0.000 2.310 84 R HA 0.194 4.534 4.340 -0.000 0.000 0.202 84 R C 0.239 176.604 176.300 0.107 0.000 0.933 84 R CA -0.114 56.032 56.100 0.076 0.000 1.054 84 R CB 0.016 30.354 30.300 0.063 0.000 0.985 84 R HN 0.486 nan 8.270 nan 0.000 0.489 85 Q N 0.823 120.709 119.800 0.143 0.000 2.361 85 Q HA -0.006 4.334 4.340 -0.000 0.000 0.276 85 Q C -1.744 174.382 176.000 0.210 0.000 1.022 85 Q CA -0.994 54.941 55.803 0.219 0.000 0.898 85 Q CB 0.724 29.621 28.738 0.265 0.000 1.246 85 Q HN -0.047 nan 8.270 nan 0.000 0.410 86 P HA -0.205 nan 4.420 nan 0.000 0.215 86 P C 1.139 178.529 177.300 0.151 0.000 1.163 86 P CA 1.225 64.376 63.100 0.085 0.000 0.894 86 P CB -0.124 31.498 31.700 -0.130 0.000 0.791 87 F N 0.834 120.895 119.950 0.184 0.000 2.091 87 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 87 F C 1.783 177.619 175.800 0.061 0.000 1.103 87 F CA 1.837 59.916 58.000 0.130 0.000 1.228 87 F CB -0.647 38.470 39.000 0.195 0.000 0.984 87 F HN -0.121 nan 8.300 nan 0.000 0.477 88 D N 0.383 120.915 120.400 0.220 0.000 2.117 88 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 88 D C 2.508 178.803 176.300 -0.009 0.000 0.982 88 D CA 1.511 55.569 54.000 0.098 0.000 0.828 88 D CB -0.595 40.301 40.800 0.160 0.000 0.967 88 D HN 0.342 nan 8.370 nan 0.000 0.464 89 L N 0.553 121.785 121.223 0.014 0.000 1.994 89 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 89 L C 2.676 179.494 176.870 -0.088 0.000 1.071 89 L CA 0.741 55.572 54.840 -0.015 0.000 0.745 89 L CB -0.480 41.584 42.059 0.008 0.000 0.892 89 L HN 0.002 nan 8.230 nan 0.000 0.431 90 L N -0.670 120.483 121.223 -0.118 0.000 2.261 90 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 90 L C 2.425 179.163 176.870 -0.221 0.000 1.114 90 L CA 0.815 55.558 54.840 -0.162 0.000 0.777 90 L CB -0.408 41.549 42.059 -0.170 0.000 0.910 90 L HN 0.228 nan 8.230 nan 0.000 0.440 91 S N -1.040 114.495 115.700 -0.276 0.000 2.555 91 S HA -0.062 4.408 4.470 -0.000 0.000 0.230 91 S C 1.589 176.103 174.600 -0.143 0.000 0.978 91 S CA 0.601 58.648 58.200 -0.255 0.000 0.934 91 S CB 0.033 63.062 63.200 -0.285 0.000 0.766 91 S HN 0.407 nan 8.310 nan 0.000 0.533 92 E N 1.044 121.159 120.200 -0.142 0.000 2.207 92 E HA 0.151 4.501 4.350 -0.000 0.000 0.197 92 E C 1.471 177.897 176.600 -0.290 0.000 0.914 92 E CA 0.490 56.798 56.400 -0.154 0.000 0.914 92 E CB -0.069 29.570 29.700 -0.103 0.000 0.893 92 E HN 0.498 nan 8.360 nan 0.000 0.479 93 I N -1.170 119.207 120.570 -0.322 0.000 3.889 93 I HA 0.367 4.537 4.170 -0.000 0.000 0.332 93 I C 1.177 177.182 176.117 -0.187 0.000 1.493 93 I CA 0.163 61.260 61.300 -0.338 0.000 1.158 93 I CB -0.609 37.162 38.000 -0.383 0.000 1.117 93 I HN -0.093 nan 8.210 nan 0.000 0.411 94 G N 1.658 110.368 108.800 -0.150 0.000 2.535 94 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 94 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 94 G C 1.636 176.501 174.900 -0.059 0.000 1.122 94 G CA 0.215 45.260 45.100 -0.091 0.000 0.769 94 G HN 0.427 nan 8.290 nan 0.000 0.549 95 R N 0.064 120.510 120.500 -0.090 0.000 2.107 95 R HA -0.035 4.305 4.340 -0.000 0.000 0.223 95 R C 0.754 177.013 176.300 -0.067 0.000 1.138 95 R CA 1.260 57.313 56.100 -0.078 0.000 0.900 95 R CB -0.339 29.886 30.300 -0.126 0.000 0.814 95 R HN 0.162 nan 8.270 nan 0.000 0.437 96 D N 1.495 121.837 120.400 -0.097 0.000 2.564 96 D HA 0.066 4.706 4.640 -0.000 0.000 0.226 96 D C -0.944 175.303 176.300 -0.089 0.000 1.149 96 D CA 0.117 54.059 54.000 -0.096 0.000 0.994 96 D CB 0.522 41.243 40.800 -0.132 0.000 1.029 96 D HN 0.019 nan 8.370 nan 0.000 0.517 97 S N 1.675 117.337 115.700 -0.064 0.000 2.693 97 S HA 0.402 4.872 4.470 -0.000 0.000 0.276 97 S C 0.558 175.112 174.600 -0.076 0.000 1.192 97 S CA -0.652 57.509 58.200 -0.065 0.000 0.994 97 S CB 1.210 64.386 63.200 -0.040 0.000 1.012 97 S HN 0.150 nan 8.310 nan 0.000 0.550 98 V N 2.878 122.734 119.914 -0.097 0.000 3.432 98 V HA 0.425 4.545 4.120 -0.000 0.000 0.304 98 V C 1.919 177.963 176.094 -0.084 0.000 1.107 98 V CA 0.824 63.054 62.300 -0.116 0.000 1.153 98 V CB -0.685 31.054 31.823 -0.141 0.000 1.072 98 V HN 1.412 nan 8.190 nan 0.000 0.485 99 G N 1.648 110.401 108.800 -0.078 0.000 2.595 99 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.297 99 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.297 99 G C 0.514 175.426 174.900 0.021 0.000 1.181 99 G CA 0.488 45.583 45.100 -0.009 0.000 0.963 99 G HN 2.171 nan 8.290 nan 0.000 0.541 100 A N -1.296 121.553 122.820 0.047 0.000 2.502 100 A HA 0.662 4.982 4.320 -0.000 0.000 0.253 100 A C 0.428 178.049 177.584 0.061 0.000 0.938 100 A CA 1.323 53.390 52.037 0.050 0.000 1.086 100 A CB -0.268 18.780 19.000 0.079 0.000 1.176 100 A HN 2.298 nan 8.150 nan 0.000 0.499 101 V N -1.556 118.402 119.914 0.073 0.000 2.644 101 V HA 0.836 4.956 4.120 -0.000 0.000 0.295 101 V C -0.337 175.818 176.094 0.103 0.000 1.053 101 V CA 0.053 62.417 62.300 0.106 0.000 0.987 101 V CB 1.319 33.246 31.823 0.173 0.000 1.006 101 V HN 0.186 nan 8.190 nan 0.000 0.472 102 T N 6.756 121.396 114.554 0.145 0.000 2.934 102 T HA 0.489 4.839 4.350 -0.000 0.000 0.328 102 T C -0.352 174.471 174.700 0.206 0.000 1.068 102 T CA -0.185 61.999 62.100 0.140 0.000 1.018 102 T CB 0.430 69.379 68.868 0.134 0.000 1.009 102 T HN 0.660 nan 8.240 nan 0.000 0.471 103 L N 4.933 126.235 121.223 0.132 0.000 2.283 103 L HA 0.483 4.823 4.340 -0.000 0.000 0.287 103 L C -0.383 176.533 176.870 0.077 0.000 1.073 103 L CA -0.588 54.315 54.840 0.104 0.000 0.822 103 L CB 0.311 42.379 42.059 0.015 0.000 1.186 103 L HN 0.383 nan 8.230 nan 0.000 0.436 104 I N 5.006 125.673 120.570 0.163 0.000 2.436 104 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 104 I C -2.176 174.011 176.117 0.116 0.000 1.010 104 I CA -2.803 58.578 61.300 0.136 0.000 1.098 104 I CB 1.749 39.858 38.000 0.182 0.000 1.266 104 I HN 0.210 nan 8.210 nan 0.000 0.434 105 P HA -0.041 nan 4.420 nan 0.000 0.264 105 P C 1.025 178.377 177.300 0.086 0.000 1.179 105 P CA 0.325 63.450 63.100 0.041 0.000 0.763 105 P CB 0.953 32.669 31.700 0.026 0.000 0.806 106 E N 2.669 122.917 120.200 0.081 0.000 2.070 106 E HA -0.226 4.123 4.350 -0.000 0.000 0.197 106 E C 0.238 176.883 176.600 0.075 0.000 1.004 106 E CA 1.204 57.653 56.400 0.082 0.000 0.805 106 E CB -0.115 29.622 29.700 0.061 0.000 0.744 106 E HN 0.546 nan 8.360 nan 0.000 0.451 107 D N 0.535 120.972 120.400 0.061 0.000 2.619 107 D HA 0.043 4.683 4.640 -0.000 0.000 0.224 107 D C -0.475 175.852 176.300 0.045 0.000 1.133 107 D CA 0.177 54.205 54.000 0.047 0.000 1.017 107 D CB 0.547 41.372 40.800 0.042 0.000 1.077 107 D HN 0.150 nan 8.370 nan 0.000 0.503 108 E N 0.431 120.658 120.200 0.044 0.000 2.479 108 E HA -0.007 4.343 4.350 -0.000 0.000 0.273 108 E C 0.111 176.704 176.600 -0.012 0.000 1.062 108 E CA -0.040 56.378 56.400 0.031 0.000 0.826 108 E CB -0.160 29.580 29.700 0.066 0.000 1.126 108 E HN 0.081 nan 8.360 nan 0.000 0.418 109 T N -0.676 113.855 114.554 -0.038 0.000 2.652 109 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 109 T C 1.028 175.578 174.700 -0.249 0.000 1.039 109 T CA 1.339 63.380 62.100 -0.100 0.000 1.153 109 T CB -0.168 68.657 68.868 -0.071 0.000 0.863 109 T HN 0.315 nan 8.240 nan 0.000 0.428 110 V N 2.866 122.642 119.914 -0.229 0.000 5.451 110 V HA -0.208 3.911 4.120 -0.000 0.000 0.205 110 V C 0.613 176.337 176.094 -0.617 0.000 0.716 110 V CA 0.504 62.600 62.300 -0.340 0.000 0.575 110 V CB -2.742 28.915 31.823 -0.277 0.000 0.225 110 V HN 0.619 nan 8.190 nan 0.000 0.491 111 T N 2.725 117.050 114.554 -0.382 0.000 2.386 111 T HA -0.101 4.249 4.350 -0.000 0.000 0.219 111 T C 0.432 174.941 174.700 -0.319 0.000 1.082 111 T CA 0.606 62.508 62.100 -0.330 0.000 1.319 111 T CB -0.424 68.333 68.868 -0.184 0.000 1.052 111 T HN 0.628 nan 8.240 nan 0.000 0.474 112 H N 3.470 122.481 119.070 -0.098 0.000 2.511 112 H HA 0.255 4.811 4.556 -0.000 0.000 0.346 112 H C -2.100 173.187 175.328 -0.069 0.000 1.128 112 H CA -2.564 53.441 56.048 -0.073 0.000 1.342 112 H CB 0.386 30.105 29.762 -0.073 0.000 1.470 112 H HN 0.312 nan 8.280 nan 0.000 0.546 113 P HA -0.086 nan 4.420 nan 0.000 0.258 113 P C 1.017 178.331 177.300 0.024 0.000 1.172 113 P CA 0.117 63.231 63.100 0.022 0.000 0.762 113 P CB 0.520 32.227 31.700 0.011 0.000 0.764 114 I N 2.438 123.012 120.570 0.007 0.000 2.286 114 I HA -0.043 4.127 4.170 -0.000 0.000 0.245 114 I C 1.027 177.175 176.117 0.050 0.000 1.104 114 I CA 1.788 63.094 61.300 0.010 0.000 1.397 114 I CB -0.765 37.235 38.000 -0.001 0.000 1.072 114 I HN 0.343 nan 8.210 nan 0.000 0.417 115 M N 1.319 120.963 119.600 0.073 0.000 1.987 115 M HA 0.567 5.047 4.480 -0.000 0.000 0.298 115 M C -0.804 175.526 176.300 0.051 0.000 0.892 115 M CA -0.304 55.099 55.300 0.172 0.000 0.885 115 M CB 1.221 33.970 32.600 0.248 0.000 1.469 115 M HN 0.097 nan 8.290 nan 0.000 0.389 116 A N 3.390 126.271 122.820 0.101 0.000 2.486 116 A HA 0.976 5.296 4.320 -0.000 0.000 0.300 116 A C -2.000 175.680 177.584 0.161 0.000 1.048 116 A CA -0.540 51.447 52.037 -0.084 0.000 0.696 116 A CB 1.521 20.484 19.000 -0.063 0.000 1.278 116 A HN 0.841 nan 8.150 nan 0.000 0.405 117 W N 0.505 121.835 121.300 0.050 0.000 3.146 117 W HA 0.741 5.401 4.660 -0.000 0.000 0.319 117 W C -1.207 175.347 176.519 0.059 0.000 1.258 117 W CA -0.443 56.936 57.345 0.056 0.000 1.189 117 W CB 1.122 30.623 29.460 0.069 0.000 1.412 117 W HN 0.589 nan 8.180 nan 0.000 0.567 118 E N 2.762 123.174 120.200 0.354 0.000 2.141 118 E HA 0.158 4.508 4.350 -0.000 0.000 0.259 118 E C -0.863 175.911 176.600 0.290 0.000 0.883 118 E CA -0.826 55.720 56.400 0.242 0.000 0.744 118 E CB 1.297 31.098 29.700 0.168 0.000 1.150 118 E HN 0.636 nan 8.360 nan 0.000 0.420 119 K N 6.281 126.861 120.400 0.301 0.000 2.253 119 K HA 0.030 4.350 4.320 -0.000 0.000 0.273 119 K C 0.081 176.785 176.600 0.174 0.000 1.118 119 K CA -0.009 56.420 56.287 0.238 0.000 1.100 119 K CB -0.073 32.549 32.500 0.202 0.000 0.932 119 K HN 0.522 nan 8.250 nan 0.000 0.433 120 L N 3.568 124.901 121.223 0.183 0.000 2.467 120 L HA 0.065 4.405 4.340 -0.000 0.000 0.270 120 L C 1.179 178.128 176.870 0.133 0.000 1.205 120 L CA -0.213 54.722 54.840 0.158 0.000 0.828 120 L CB 0.686 42.853 42.059 0.180 0.000 1.101 120 L HN 0.715 nan 8.230 nan 0.000 0.479 121 T N -2.682 111.934 114.554 0.103 0.000 2.881 121 T HA 0.092 4.442 4.350 -0.000 0.000 0.278 121 T C 0.767 175.516 174.700 0.081 0.000 0.982 121 T CA -0.765 61.386 62.100 0.083 0.000 0.989 121 T CB 1.410 70.316 68.868 0.062 0.000 1.058 121 T HN 0.660 nan 8.240 nan 0.000 0.529 122 E N -0.154 120.086 120.200 0.068 0.000 2.409 122 E HA -0.069 4.281 4.350 -0.000 0.000 0.198 122 E C 1.884 178.506 176.600 0.037 0.000 1.024 122 E CA 0.746 57.181 56.400 0.058 0.000 0.861 122 E CB -0.257 29.473 29.700 0.049 0.000 0.788 122 E HN 0.760 nan 8.360 nan 0.000 0.521 123 A N 0.814 123.656 122.820 0.037 0.000 1.887 123 A HA 0.002 4.322 4.320 -0.000 0.000 0.212 123 A C 2.078 179.678 177.584 0.026 0.000 1.198 123 A CA 0.315 52.367 52.037 0.025 0.000 0.628 123 A CB -0.126 18.888 19.000 0.023 0.000 0.847 123 A HN 0.074 nan 8.150 nan 0.000 0.449 124 R N -0.757 119.767 120.500 0.040 0.000 2.105 124 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 124 R C 2.067 178.395 176.300 0.046 0.000 1.135 124 R CA 1.507 57.635 56.100 0.046 0.000 0.967 124 R CB -0.640 29.701 30.300 0.068 0.000 0.861 124 R HN 0.474 nan 8.270 nan 0.000 0.442 125 L N 1.545 122.798 121.223 0.050 0.000 2.017 125 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 125 L C 2.217 179.083 176.870 -0.007 0.000 1.073 125 L CA 1.906 56.762 54.840 0.026 0.000 0.745 125 L CB -0.515 41.556 42.059 0.020 0.000 0.894 125 L HN 0.153 nan 8.230 nan 0.000 0.432 126 E N -0.938 119.259 120.200 -0.005 0.000 2.265 126 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 126 E C 2.027 178.621 176.600 -0.010 0.000 0.996 126 E CA 1.233 57.624 56.400 -0.015 0.000 0.832 126 E CB -0.049 29.645 29.700 -0.009 0.000 0.756 126 E HN 0.708 nan 8.360 nan 0.000 0.491 127 E N -0.466 119.734 120.200 -0.001 0.000 2.051 127 E HA -0.111 4.239 4.350 -0.000 0.000 0.189 127 E C 2.050 178.647 176.600 -0.005 0.000 0.979 127 E CA 0.983 57.380 56.400 -0.006 0.000 0.803 127 E CB 0.297 29.994 29.700 -0.004 0.000 0.761 127 E HN 0.164 nan 8.360 nan 0.000 0.451 128 V N 1.623 121.542 119.914 0.009 0.000 2.427 128 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 128 V C 2.417 178.551 176.094 0.068 0.000 1.051 128 V CA 1.257 63.573 62.300 0.027 0.000 1.048 128 V CB -0.472 31.382 31.823 0.051 0.000 0.666 128 V HN 0.285 nan 8.190 nan 0.000 0.456 129 L N 0.685 121.919 121.223 0.018 0.000 1.976 129 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 129 L C 2.906 179.797 176.870 0.035 0.000 1.071 129 L CA 2.275 57.116 54.840 0.001 0.000 0.746 129 L CB -1.307 40.719 42.059 -0.055 0.000 0.890 129 L HN 0.552 nan 8.230 nan 0.000 0.432 130 T N -2.179 112.381 114.554 0.011 0.000 2.881 130 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 130 T C 1.885 176.593 174.700 0.014 0.000 1.068 130 T CA 0.888 62.992 62.100 0.007 0.000 1.131 130 T CB -0.449 68.413 68.868 -0.010 0.000 0.871 130 T HN 0.338 nan 8.240 nan 0.000 0.479 131 A N 1.419 124.249 122.820 0.018 0.000 1.859 131 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 131 A C 1.279 178.827 177.584 -0.060 0.000 1.198 131 A CA 1.081 53.095 52.037 -0.038 0.000 0.629 131 A CB -1.491 17.474 19.000 -0.060 0.000 0.830 131 A HN 0.621 nan 8.150 nan 0.000 0.446 132 Y N 0.587 120.846 120.300 -0.068 0.000 2.790 132 Y HA 0.177 4.727 4.550 -0.000 0.000 0.348 132 Y C 1.273 177.155 175.900 -0.030 0.000 1.183 132 Y CA 0.964 59.038 58.100 -0.044 0.000 2.002 132 Y CB -0.218 38.226 38.460 -0.027 0.000 2.086 132 Y HN 0.392 nan 8.280 nan 0.000 0.412 133 K N -0.482 119.929 120.400 0.019 0.000 2.907 133 K HA 0.332 4.652 4.320 -0.000 0.000 0.175 133 K C 0.322 176.908 176.600 -0.022 0.000 1.860 133 K CA 0.355 56.650 56.287 0.013 0.000 1.404 133 K CB 0.308 32.817 32.500 0.016 0.000 2.100 133 K HN 0.216 nan 8.250 nan 0.000 0.616 147 F N 2.807 122.828 119.950 0.119 0.000 2.706 147 F HA 0.238 4.765 4.527 -0.000 0.000 0.365 147 F C -0.464 175.426 175.800 0.149 0.000 1.469 147 F CA -0.395 57.694 58.000 0.147 0.000 1.110 147 F CB 0.515 39.631 39.000 0.194 0.000 1.893 147 F HN 0.040 nan 8.300 nan 0.000 0.573 148 R N 3.672 124.203 120.500 0.052 0.000 3.256 148 R HA 0.474 4.814 4.340 -0.000 0.000 0.263 148 R C -0.254 175.965 176.300 -0.135 0.000 1.388 148 R CA -0.001 56.045 56.100 -0.091 0.000 1.580 148 R CB 0.044 30.252 30.300 -0.153 0.000 1.255 148 R HN 0.466 nan 8.270 nan 0.000 0.640 149 I N -0.709 119.805 120.570 -0.093 0.000 3.619 149 I HA 0.427 4.597 4.170 -0.000 0.000 0.284 149 I C 0.413 176.500 176.117 -0.051 0.000 1.240 149 I CA -1.107 60.125 61.300 -0.114 0.000 1.016 149 I CB 1.478 39.370 38.000 -0.180 0.000 1.374 149 I HN 0.098 nan 8.210 nan 0.000 0.553 150 S N 1.100 116.770 115.700 -0.050 0.000 2.392 150 S HA 0.372 4.842 4.470 -0.000 0.000 0.246 150 S C -1.324 173.248 174.600 -0.047 0.000 0.999 150 S CA -0.490 57.690 58.200 -0.033 0.000 1.059 150 S CB 0.637 63.803 63.200 -0.057 0.000 1.194 150 S HN 0.285 nan 8.310 nan 0.000 0.421 151 V N 4.027 123.926 119.914 -0.025 0.000 2.370 151 V HA 0.840 4.960 4.120 -0.000 0.000 0.283 151 V C 0.642 176.722 176.094 -0.024 0.000 1.023 151 V CA -0.450 61.824 62.300 -0.044 0.000 0.857 151 V CB 1.117 32.913 31.823 -0.045 0.000 0.985 151 V HN 0.956 nan 8.190 nan 0.000 0.443 152 A N 3.680 126.476 122.820 -0.041 0.000 2.312 152 A HA 1.026 5.346 4.320 -0.000 0.000 0.328 152 A C 0.465 178.061 177.584 0.020 0.000 1.158 152 A CA 0.283 52.307 52.037 -0.021 0.000 0.821 152 A CB 1.389 20.356 19.000 -0.054 0.000 1.170 152 A HN 1.532 nan 8.150 nan 0.000 0.490 153 G N -1.350 107.479 108.800 0.049 0.000 2.344 153 G HA2 0.566 4.526 3.960 -0.000 0.000 0.282 153 G HA3 0.566 4.526 3.960 -0.000 0.000 0.282 153 G C 0.385 175.346 174.900 0.102 0.000 1.281 153 G CA 0.159 45.322 45.100 0.105 0.000 0.877 153 G HN 1.488 nan 8.290 nan 0.000 0.494 154 A N -1.185 121.721 122.820 0.143 0.000 1.911 154 A HA 0.489 4.809 4.320 -0.000 0.000 0.212 154 A C 1.313 178.957 177.584 0.100 0.000 1.189 154 A CA 1.878 53.995 52.037 0.133 0.000 0.639 154 A CB -0.209 18.915 19.000 0.207 0.000 0.839 154 A HN 0.585 nan 8.150 nan 0.000 0.449 155 Q N -0.716 119.141 119.800 0.095 0.000 2.286 155 Q HA 0.510 4.850 4.340 -0.000 0.000 0.250 155 Q C -0.599 175.442 176.000 0.068 0.000 1.021 155 Q CA -0.577 55.272 55.803 0.076 0.000 0.930 155 Q CB 0.807 29.588 28.738 0.072 0.000 1.266 155 Q HN 0.341 nan 8.270 nan 0.000 0.491 156 E N 1.108 121.349 120.200 0.067 0.000 2.180 156 E HA 0.271 4.621 4.350 -0.000 0.000 0.283 156 E C -1.471 175.155 176.600 0.043 0.000 1.061 156 E CA -0.080 56.368 56.400 0.081 0.000 0.861 156 E CB 0.005 29.767 29.700 0.103 0.000 1.056 156 E HN 0.434 nan 8.360 nan 0.000 0.407 157 K N 1.854 122.258 120.400 0.006 0.000 2.551 157 K HA 0.535 4.855 4.320 -0.000 0.000 0.269 157 K C -0.737 175.744 176.600 -0.199 0.000 0.949 157 K CA -0.990 55.248 56.287 -0.082 0.000 0.849 157 K CB 1.767 34.245 32.500 -0.036 0.000 1.411 157 K HN 0.397 nan 8.250 nan 0.000 0.432 158 T N -0.502 113.872 114.554 -0.300 0.000 2.708 158 T HA 0.844 5.194 4.350 -0.000 0.000 0.256 158 T C -1.368 173.256 174.700 -0.127 0.000 0.946 158 T CA -0.244 61.664 62.100 -0.319 0.000 1.039 158 T CB 1.454 69.981 68.868 -0.569 0.000 1.557 158 T HN 0.867 nan 8.240 nan 0.000 0.576 159 A N 0.960 123.745 122.820 -0.059 0.000 2.513 159 A HA 0.699 5.019 4.320 -0.000 0.000 0.296 159 A C -1.587 175.985 177.584 -0.020 0.000 1.052 159 A CA -0.610 51.399 52.037 -0.047 0.000 0.714 159 A CB 0.791 19.738 19.000 -0.089 0.000 1.279 159 A HN 0.722 nan 8.150 nan 0.000 0.397 160 L N 1.408 122.684 121.223 0.089 0.000 2.279 160 L HA 0.665 5.005 4.340 -0.000 0.000 0.262 160 L C -0.959 176.051 176.870 0.233 0.000 1.019 160 L CA -1.184 53.761 54.840 0.175 0.000 0.823 160 L CB 2.028 44.263 42.059 0.292 0.000 1.358 160 L HN 0.701 nan 8.230 nan 0.000 0.432 161 L N 1.932 123.260 121.223 0.175 0.000 2.280 161 L HA 0.471 4.811 4.340 -0.000 0.000 0.287 161 L C -0.368 176.478 176.870 -0.040 0.000 1.023 161 L CA -0.210 54.672 54.840 0.069 0.000 0.819 161 L CB 1.041 43.093 42.059 -0.012 0.000 1.212 161 L HN 0.457 nan 8.230 nan 0.000 0.420 162 R N 5.824 126.256 120.500 -0.112 0.000 2.207 162 R HA 0.712 5.052 4.340 -0.000 0.000 0.334 162 R C -1.520 174.570 176.300 -0.351 0.000 1.013 162 R CA -0.129 55.678 56.100 -0.488 0.000 0.858 162 R CB 0.291 30.107 30.300 -0.807 0.000 1.094 162 R HN 0.753 nan 8.270 nan 0.000 0.457 163 I N 4.996 125.300 120.570 -0.443 0.000 2.512 163 I HA 0.409 4.579 4.170 -0.000 0.000 0.287 163 I C 0.843 176.771 176.117 -0.315 0.000 1.069 163 I CA -0.348 60.705 61.300 -0.412 0.000 1.056 163 I CB 2.082 39.665 38.000 -0.695 0.000 1.229 163 I HN 0.870 nan 8.210 nan 0.000 0.429 164 G N 5.723 114.375 108.800 -0.247 0.000 4.766 164 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.314 164 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.314 164 G C 0.474 175.269 174.900 -0.176 0.000 1.427 164 G CA 0.612 45.609 45.100 -0.172 0.000 1.024 164 G HN 0.618 nan 8.290 nan 0.000 0.754 165 N N 2.069 120.661 118.700 -0.179 0.000 2.330 165 N HA 0.217 4.957 4.740 -0.000 0.000 0.249 165 N C -1.572 173.827 175.510 -0.185 0.000 1.413 165 N CA 0.267 53.211 53.050 -0.176 0.000 0.817 165 N CB 0.950 39.382 38.487 -0.092 0.000 1.362 165 N HN 0.608 nan 8.380 nan 0.000 0.499 166 D N -0.373 119.879 120.400 -0.248 0.000 2.819 166 D HA 0.247 4.887 4.640 -0.000 0.000 0.232 166 D C -0.573 175.554 176.300 -0.287 0.000 1.160 166 D CA -0.216 53.685 54.000 -0.165 0.000 0.858 166 D CB 1.285 42.067 40.800 -0.030 0.000 1.610 166 D HN -0.038 nan 8.370 nan 0.000 0.481 167 W N 1.549 122.829 121.300 -0.033 0.000 2.387 167 W HA 0.362 5.022 4.660 0.000 0.000 0.310 167 W C -0.060 176.464 176.519 0.008 0.000 1.181 167 W CA -0.408 56.912 57.345 -0.041 0.000 1.333 167 W CB 0.740 30.180 29.460 -0.033 0.000 1.286 167 W HN 0.152 nan 8.180 nan 0.000 0.455 168 C N 4.679 124.075 119.300 0.160 0.000 2.454 168 C HA 0.601 5.061 4.460 -0.000 0.000 0.336 168 C C 0.376 175.495 174.990 0.215 0.000 1.189 168 C CA -1.130 57.999 59.018 0.186 0.000 1.877 168 C CB 0.734 28.544 27.740 0.116 0.000 2.348 168 C HN 0.443 nan 8.230 nan 0.000 0.508 169 I N 4.509 125.229 120.570 0.251 0.000 2.331 169 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 169 I C -1.797 174.436 176.117 0.194 0.000 0.998 169 I CA -1.617 59.812 61.300 0.214 0.000 1.267 169 I CB 1.583 39.756 38.000 0.288 0.000 1.386 169 I HN 0.436 nan 8.210 nan 0.000 0.476 170 P HA 0.067 nan 4.420 nan 0.000 0.268 170 P C -1.267 176.079 177.300 0.076 0.000 1.208 170 P CA -0.216 62.943 63.100 0.099 0.000 0.777 170 P CB 0.670 32.358 31.700 -0.019 0.000 0.875 171 K N 1.636 122.089 120.400 0.088 0.000 2.640 171 K HA 0.595 4.915 4.320 -0.000 0.000 0.245 171 K C 0.301 176.914 176.600 0.021 0.000 0.962 171 K CA -0.387 55.931 56.287 0.051 0.000 0.896 171 K CB 1.457 33.991 32.500 0.058 0.000 1.147 171 K HN 0.865 nan 8.250 nan 0.000 0.445 172 G N 2.018 110.802 108.800 -0.027 0.000 2.501 172 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.213 172 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.213 172 G C 0.229 175.081 174.900 -0.081 0.000 1.158 172 G CA -0.249 44.822 45.100 -0.049 0.000 1.079 172 G HN 0.619 nan 8.290 nan 0.000 0.586 173 I N -0.205 120.351 120.570 -0.023 0.000 3.855 173 I HA 0.387 4.557 4.170 -0.000 0.000 0.327 173 I C 0.626 176.719 176.117 -0.039 0.000 1.359 173 I CA 0.205 61.479 61.300 -0.043 0.000 1.142 173 I CB -0.309 37.673 38.000 -0.029 0.000 1.041 173 I HN 0.252 nan 8.210 nan 0.000 0.403 174 T N 4.380 118.925 114.554 -0.015 0.000 2.902 174 T HA 0.199 4.549 4.350 -0.000 0.000 0.301 174 T C -2.184 172.489 174.700 -0.045 0.000 1.012 174 T CA -0.320 61.783 62.100 0.005 0.000 1.151 174 T CB 0.406 69.330 68.868 0.095 0.000 0.946 174 T HN 0.202 nan 8.240 nan 0.000 0.542 175 P HA 0.325 nan 4.420 nan 0.000 0.276 175 P C -0.178 177.046 177.300 -0.126 0.000 1.252 175 P CA -0.641 62.378 63.100 -0.134 0.000 0.802 175 P CB 0.482 32.063 31.700 -0.197 0.000 1.035 176 T N -3.720 110.760 114.554 -0.124 0.000 2.945 176 T HA 0.482 4.832 4.350 -0.000 0.000 0.286 176 T C 0.860 175.509 174.700 -0.083 0.000 1.025 176 T CA -0.282 61.771 62.100 -0.079 0.000 1.039 176 T CB 0.887 69.710 68.868 -0.075 0.000 1.068 176 T HN 0.496 nan 8.240 nan 0.000 0.497 177 T N -2.596 111.965 114.554 0.011 0.000 2.971 177 T HA 0.260 4.610 4.350 -0.000 0.000 0.252 177 T C -0.041 174.599 174.700 -0.101 0.000 1.022 177 T CA 0.059 62.142 62.100 -0.029 0.000 0.980 177 T CB -0.304 68.603 68.868 0.065 0.000 1.044 177 T HN 0.744 nan 8.240 nan 0.000 0.501 178 H N 0.084 119.190 119.070 0.059 0.000 2.717 178 H HA 0.586 5.142 4.556 -0.000 0.000 0.366 178 H C -0.970 174.374 175.328 0.027 0.000 1.132 178 H CA -1.084 55.026 56.048 0.104 0.000 1.180 178 H CB 1.282 31.250 29.762 0.342 0.000 1.678 178 H HN 0.071 nan 8.280 nan 0.000 0.537 179 I N 3.998 124.618 120.570 0.083 0.000 2.304 179 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 179 I C 0.021 176.149 176.117 0.019 0.000 1.018 179 I CA -0.097 61.201 61.300 -0.003 0.000 1.260 179 I CB 0.137 38.094 38.000 -0.072 0.000 1.390 179 I HN 0.511 nan 8.210 nan 0.000 0.475 180 I N 7.104 127.654 120.570 -0.033 0.000 2.336 180 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 180 I C 0.267 176.334 176.117 -0.083 0.000 0.991 180 I CA -0.655 60.594 61.300 -0.085 0.000 1.227 180 I CB 1.009 38.904 38.000 -0.174 0.000 1.366 180 I HN 0.380 nan 8.210 nan 0.000 0.466 181 K N 6.616 126.986 120.400 -0.050 0.000 2.221 181 K HA 0.609 4.929 4.320 -0.000 0.000 0.258 181 K C -1.162 175.420 176.600 -0.030 0.000 0.944 181 K CA -0.861 55.410 56.287 -0.026 0.000 0.823 181 K CB 2.108 34.620 32.500 0.020 0.000 1.113 181 K HN 0.291 nan 8.250 nan 0.000 0.431 182 L N 2.658 123.869 121.223 -0.020 0.000 2.344 182 L HA 0.494 4.834 4.340 -0.000 0.000 0.272 182 L C -2.270 174.602 176.870 0.004 0.000 1.035 182 L CA -2.843 51.990 54.840 -0.012 0.000 0.807 182 L CB 0.240 42.303 42.059 0.005 0.000 1.237 182 L HN 0.368 nan 8.230 nan 0.000 0.442 183 P HA 0.168 nan 4.420 nan 0.000 0.264 183 P C 0.387 177.692 177.300 0.008 0.000 1.193 183 P CA 0.081 63.179 63.100 -0.002 0.000 0.763 183 P CB 0.525 32.215 31.700 -0.017 0.000 0.810 197 S N 0.953 116.645 115.700 -0.013 0.000 2.506 197 S HA 0.173 4.643 4.470 -0.000 0.000 0.219 197 S C 0.517 175.098 174.600 -0.032 0.000 1.031 197 S CA 0.061 58.247 58.200 -0.023 0.000 0.911 197 S CB 0.671 63.853 63.200 -0.030 0.000 0.812 197 S HN 0.671 nan 8.310 nan 0.000 0.497 198 Q N 1.176 120.956 119.800 -0.034 0.000 2.563 198 Q HA 0.267 4.607 4.340 -0.000 0.000 0.367 198 Q C 0.859 176.851 176.000 -0.013 0.000 0.845 198 Q CA -0.134 55.639 55.803 -0.050 0.000 1.077 198 Q CB 0.769 29.443 28.738 -0.105 0.000 1.409 198 Q HN 0.439 nan 8.270 nan 0.000 0.396 199 S N -1.531 114.175 115.700 0.011 0.000 2.402 199 S HA -0.187 4.283 4.470 -0.000 0.000 0.233 199 S C 1.760 176.402 174.600 0.069 0.000 1.030 199 S CA 1.383 59.608 58.200 0.042 0.000 1.003 199 S CB -0.298 62.926 63.200 0.041 0.000 0.813 199 S HN 0.308 nan 8.310 nan 0.000 0.477 200 V N 2.781 122.724 119.914 0.049 0.000 2.343 200 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 200 V C 2.465 178.648 176.094 0.149 0.000 1.051 200 V CA 2.178 64.523 62.300 0.075 0.000 1.036 200 V CB -0.686 31.147 31.823 0.018 0.000 0.654 200 V HN 0.542 nan 8.190 nan 0.000 0.451 201 D N -0.436 120.017 120.400 0.088 0.000 2.194 201 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 201 D C 2.046 178.581 176.300 0.392 0.000 0.964 201 D CA 0.788 54.888 54.000 0.166 0.000 0.846 201 D CB -0.250 40.345 40.800 -0.342 0.000 0.962 201 D HN 0.376 nan 8.370 nan 0.000 0.490 202 N N 1.843 120.675 118.700 0.220 0.000 2.084 202 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 202 N C 1.691 177.372 175.510 0.285 0.000 1.030 202 N CA 1.275 54.461 53.050 0.227 0.000 0.849 202 N CB 0.032 38.588 38.487 0.115 0.000 1.012 202 N HN 0.237 nan 8.380 nan 0.000 0.423 203 E N -1.080 119.267 120.200 0.245 0.000 2.107 203 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 203 E C 1.960 178.728 176.600 0.279 0.000 0.982 203 E CA 0.648 57.185 56.400 0.228 0.000 0.809 203 E CB -0.367 29.443 29.700 0.184 0.000 0.756 203 E HN 0.460 nan 8.360 nan 0.000 0.459 204 Y N -0.337 120.105 120.300 0.237 0.000 2.274 204 Y HA -0.261 4.289 4.550 -0.000 0.000 0.290 204 Y C 1.796 177.826 175.900 0.215 0.000 1.145 204 Y CA 1.898 60.137 58.100 0.232 0.000 1.203 204 Y CB -0.284 38.357 38.460 0.301 0.000 0.984 204 Y HN 0.230 nan 8.280 nan 0.000 0.533 205 Y N -0.727 119.685 120.300 0.186 0.000 2.176 205 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 205 Y C 2.598 178.506 175.900 0.012 0.000 1.122 205 Y CA 1.599 59.709 58.100 0.017 0.000 1.128 205 Y CB -0.986 37.564 38.460 0.149 0.000 1.005 205 Y HN 0.149 nan 8.280 nan 0.000 0.509 206 C N 0.631 120.058 119.300 0.212 0.000 2.396 206 C HA -0.229 4.231 4.460 -0.000 0.000 0.277 206 C C 2.811 177.866 174.990 0.108 0.000 1.231 206 C CA 1.410 60.520 59.018 0.153 0.000 1.775 206 C CB -1.544 26.302 27.740 0.176 0.000 2.036 206 C HN 0.595 nan 8.230 nan 0.000 0.484 207 L N -0.289 120.958 121.223 0.040 0.000 2.044 207 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 207 L C 2.599 179.404 176.870 -0.109 0.000 1.075 207 L CA 1.259 56.102 54.840 0.004 0.000 0.747 207 L CB -0.590 41.477 42.059 0.013 0.000 0.903 207 L HN 0.366 nan 8.230 nan 0.000 0.435 208 L N -0.569 120.493 121.223 -0.268 0.000 2.042 208 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 208 L C 2.594 179.321 176.870 -0.239 0.000 1.076 208 L CA 0.953 55.609 54.840 -0.306 0.000 0.749 208 L CB -0.404 41.378 42.059 -0.462 0.000 0.893 208 L HN 0.281 nan 8.230 nan 0.000 0.432 209 L N 0.082 121.129 121.223 -0.293 0.000 2.056 209 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 209 L C 2.648 179.515 176.870 -0.006 0.000 1.078 209 L CA 1.984 56.722 54.840 -0.170 0.000 0.749 209 L CB -0.742 41.199 42.059 -0.197 0.000 0.901 209 L HN 0.139 nan 8.230 nan 0.000 0.433 210 A N -0.473 122.341 122.820 -0.009 0.000 1.908 210 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 210 A C 2.481 179.979 177.584 -0.144 0.000 1.181 210 A CA 2.223 54.107 52.037 -0.256 0.000 0.627 210 A CB -0.679 18.201 19.000 -0.200 0.000 0.818 210 A HN 0.529 nan 8.150 nan 0.000 0.445 211 K N -0.704 119.650 120.400 -0.076 0.000 2.025 211 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 211 K C 2.026 178.606 176.600 -0.033 0.000 1.049 211 K CA 1.646 57.906 56.287 -0.045 0.000 0.933 211 K CB -0.165 32.309 32.500 -0.042 0.000 0.714 211 K HN 0.324 nan 8.250 nan 0.000 0.438 212 E N 0.900 121.077 120.200 -0.038 0.000 2.219 212 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 212 E C 1.314 177.925 176.600 0.019 0.000 0.998 212 E CA 1.181 57.573 56.400 -0.014 0.000 0.818 212 E CB -0.058 29.627 29.700 -0.025 0.000 0.741 212 E HN 0.385 nan 8.360 nan 0.000 0.477 213 L N -1.395 119.848 121.223 0.034 0.000 2.653 213 L HA 0.280 4.620 4.340 -0.000 0.000 0.231 213 L C 1.284 178.159 176.870 0.009 0.000 1.153 213 L CA 0.247 55.132 54.840 0.075 0.000 0.933 213 L CB 0.008 42.209 42.059 0.236 0.000 1.175 213 L HN 0.340 nan 8.230 nan 0.000 0.473 214 G N 0.463 109.260 108.800 -0.004 0.000 2.148 214 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 214 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 214 G C 0.206 175.114 174.900 0.012 0.000 0.981 214 G CA -0.090 45.008 45.100 -0.003 0.000 0.670 214 G HN 0.254 nan 8.290 nan 0.000 0.528 215 L N 0.462 121.684 121.223 -0.001 0.000 2.371 215 L HA 0.251 4.591 4.340 -0.000 0.000 0.272 215 L C 1.100 178.001 176.870 0.052 0.000 1.124 215 L CA -0.457 54.417 54.840 0.055 0.000 0.816 215 L CB 0.963 43.004 42.059 -0.030 0.000 1.129 215 L HN 0.301 nan 8.230 nan 0.000 0.448 216 N N 2.949 121.684 118.700 0.058 0.000 2.421 216 N HA 0.269 5.009 4.740 -0.000 0.000 0.260 216 N C -0.986 174.500 175.510 -0.040 0.000 1.173 216 N CA -0.413 52.612 53.050 -0.040 0.000 0.960 216 N CB 0.480 38.876 38.487 -0.152 0.000 1.273 216 N HN 0.369 nan 8.380 nan 0.000 0.497 217 V N 1.705 121.630 119.914 0.020 0.000 3.040 217 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 217 V C -2.534 173.624 176.094 0.106 0.000 1.115 217 V CA -2.021 60.326 62.300 0.077 0.000 0.998 217 V CB 1.619 33.498 31.823 0.093 0.000 1.042 217 V HN 0.401 nan 8.190 nan 0.000 0.433 218 P HA 0.310 nan 4.420 nan 0.000 0.275 218 P C -1.030 176.339 177.300 0.115 0.000 1.228 218 P CA -0.005 63.200 63.100 0.175 0.000 0.786 218 P CB 0.643 32.476 31.700 0.222 0.000 0.927 219 D N 1.003 121.462 120.400 0.098 0.000 2.343 219 D HA 0.364 5.003 4.640 -0.000 0.000 0.255 219 D C 0.222 176.608 176.300 0.142 0.000 1.187 219 D CA 0.444 54.501 54.000 0.094 0.000 0.875 219 D CB 0.920 41.775 40.800 0.092 0.000 1.136 219 D HN 0.382 nan 8.370 nan 0.000 0.469 220 A N 2.898 125.813 122.820 0.159 0.000 2.354 220 A HA 0.693 5.013 4.320 -0.000 0.000 0.321 220 A C -0.128 177.679 177.584 0.372 0.000 1.125 220 A CA -0.707 51.483 52.037 0.255 0.000 0.799 220 A CB 1.593 20.740 19.000 0.245 0.000 1.293 220 A HN 0.603 nan 8.150 nan 0.000 0.452 221 E N 0.222 120.660 120.200 0.397 0.000 2.433 221 E HA 0.703 5.053 4.350 -0.000 0.000 0.273 221 E C -1.579 175.134 176.600 0.188 0.000 0.950 221 E CA -0.799 55.829 56.400 0.380 0.000 0.796 221 E CB 1.556 31.434 29.700 0.296 0.000 1.330 221 E HN 0.445 nan 8.360 nan 0.000 0.455 222 I N 2.295 122.853 120.570 -0.019 0.000 2.354 222 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 222 I C -0.071 176.012 176.117 -0.057 0.000 0.989 222 I CA -1.072 60.157 61.300 -0.118 0.000 1.188 222 I CB 1.166 38.983 38.000 -0.305 0.000 1.342 222 I HN 0.491 nan 8.210 nan 0.000 0.457 223 I N 3.401 123.913 120.570 -0.097 0.000 2.359 223 I HA 0.498 4.668 4.170 -0.000 0.000 0.294 223 I C -0.718 175.332 176.117 -0.112 0.000 0.987 223 I CA -0.687 60.543 61.300 -0.117 0.000 1.225 223 I CB 1.092 38.877 38.000 -0.358 0.000 1.366 223 I HN 0.476 nan 8.210 nan 0.000 0.466 224 K N 5.637 126.001 120.400 -0.060 0.000 2.367 224 K HA 0.695 5.015 4.320 -0.000 0.000 0.263 224 K C -0.730 175.847 176.600 -0.039 0.000 1.000 224 K CA -0.498 55.760 56.287 -0.049 0.000 0.891 224 K CB 1.999 34.484 32.500 -0.025 0.000 1.117 224 K HN 0.816 nan 8.250 nan 0.000 0.443 225 A N 3.018 125.807 122.820 -0.052 0.000 2.328 225 A HA 0.649 4.969 4.320 -0.000 0.000 0.318 225 A C 0.863 178.432 177.584 -0.025 0.000 1.347 225 A CA 0.077 52.092 52.037 -0.036 0.000 0.842 225 A CB 0.267 19.233 19.000 -0.055 0.000 1.148 225 A HN 0.842 nan 8.150 nan 0.000 0.499 226 G N 3.765 112.558 108.800 -0.012 0.000 2.793 226 G HA2 -0.483 3.477 3.960 -0.000 0.000 0.334 226 G HA3 -0.483 3.477 3.960 -0.000 0.000 0.334 226 G C 0.918 175.808 174.900 -0.016 0.000 1.186 226 G CA 1.676 46.770 45.100 -0.010 0.000 0.960 226 G HN 1.559 nan 8.290 nan 0.000 0.562 227 N N -0.258 118.431 118.700 -0.020 0.000 2.414 227 N HA 0.390 5.130 4.740 -0.000 0.000 0.177 227 N C 0.997 176.489 175.510 -0.030 0.000 1.062 227 N CA 0.955 53.991 53.050 -0.023 0.000 0.890 227 N CB 0.236 38.711 38.487 -0.020 0.000 1.070 227 N HN 1.040 nan 8.380 nan 0.000 0.454 228 V N 0.953 120.847 119.914 -0.033 0.000 2.775 228 V HA 0.263 4.382 4.120 -0.000 0.000 0.299 228 V C -0.210 175.852 176.094 -0.054 0.000 1.062 228 V CA -0.568 61.707 62.300 -0.041 0.000 1.063 228 V CB 0.960 32.759 31.823 -0.040 0.000 0.994 228 V HN 0.413 nan 8.190 nan 0.000 0.483 229 R N 4.723 125.187 120.500 -0.059 0.000 2.435 229 R HA 0.722 5.062 4.340 -0.000 0.000 0.308 229 R C -0.841 175.414 176.300 -0.075 0.000 0.975 229 R CA -0.128 55.929 56.100 -0.071 0.000 0.867 229 R CB 1.351 31.608 30.300 -0.072 0.000 1.171 229 R HN 0.905 nan 8.270 nan 0.000 0.470 230 A N 3.976 126.737 122.820 -0.099 0.000 2.380 230 A HA 0.545 4.865 4.320 -0.000 0.000 0.315 230 A C -1.618 175.909 177.584 -0.094 0.000 1.101 230 A CA -0.762 51.214 52.037 -0.102 0.000 0.771 230 A CB 1.519 20.431 19.000 -0.146 0.000 1.287 230 A HN 0.602 nan 8.150 nan 0.000 0.436 231 L N 1.509 122.705 121.223 -0.046 0.000 2.292 231 L HA 0.687 5.027 4.340 -0.000 0.000 0.284 231 L C 0.268 177.139 176.870 0.002 0.000 1.065 231 L CA 0.108 54.960 54.840 0.021 0.000 0.806 231 L CB 1.213 43.327 42.059 0.092 0.000 1.175 231 L HN 0.822 nan 8.230 nan 0.000 0.431 232 A N 5.789 128.645 122.820 0.060 0.000 2.328 232 A HA 0.642 4.962 4.320 -0.000 0.000 0.318 232 A C -0.951 176.816 177.584 0.305 0.000 1.347 232 A CA -0.544 51.563 52.037 0.116 0.000 0.842 232 A CB 0.440 19.471 19.000 0.052 0.000 1.148 232 A HN 0.468 nan 8.150 nan 0.000 0.499 233 V N 2.498 122.555 119.914 0.237 0.000 2.465 233 V HA 0.211 4.331 4.120 -0.000 0.000 0.279 233 V C 0.630 176.790 176.094 0.110 0.000 1.045 233 V CA -0.516 61.893 62.300 0.183 0.000 0.938 233 V CB 1.335 33.213 31.823 0.091 0.000 0.986 233 V HN 0.945 nan 8.190 nan 0.000 0.467 234 E N 4.487 124.690 120.200 0.006 0.000 2.360 234 E HA 0.208 4.558 4.350 -0.000 0.000 0.269 234 E C -0.160 176.287 176.600 -0.254 0.000 1.022 234 E CA -0.537 55.657 56.400 -0.343 0.000 0.887 234 E CB 0.609 30.197 29.700 -0.187 0.000 0.990 234 E HN 0.530 nan 8.360 nan 0.000 0.426 235 R N 3.523 123.824 120.500 -0.331 0.000 2.390 235 R HA 0.127 4.466 4.340 -0.000 0.000 0.291 235 R C 0.338 176.501 176.300 -0.228 0.000 1.070 235 R CA -0.238 55.643 56.100 -0.365 0.000 1.014 235 R CB 0.325 30.432 30.300 -0.321 0.000 1.007 235 R HN 0.562 nan 8.270 nan 0.000 0.466 236 F N -0.225 119.701 119.950 -0.040 0.000 2.727 236 F HA 0.204 4.731 4.527 -0.000 0.000 0.302 236 F C 0.452 176.352 175.800 0.167 0.000 1.097 236 F CA -0.934 57.102 58.000 0.059 0.000 1.330 236 F CB -0.039 39.018 39.000 0.096 0.000 1.084 236 F HN 0.385 nan 8.300 nan 0.000 0.578 237 D N -0.099 120.387 120.400 0.143 0.000 2.525 237 D HA 0.165 4.805 4.640 -0.000 0.000 0.229 237 D C 0.153 176.484 176.300 0.052 0.000 1.202 237 D CA -0.036 54.101 54.000 0.229 0.000 0.828 237 D CB 0.049 40.891 40.800 0.071 0.000 1.008 237 D HN 0.105 nan 8.370 nan 0.000 0.493 238 R N 0.567 121.067 120.500 0.000 0.000 2.604 238 R HA 0.620 4.960 4.340 -0.000 0.000 0.281 238 R C -0.923 175.327 176.300 -0.083 0.000 1.020 238 R CA -0.606 55.438 56.100 -0.093 0.000 0.899 238 R CB 2.748 32.948 30.300 -0.166 0.000 1.205 238 R HN 0.103 nan 8.270 nan 0.000 0.450 239 R N 1.748 122.169 120.500 -0.132 0.000 2.561 239 R HA 0.292 4.632 4.340 -0.000 0.000 0.266 239 R C -1.400 174.834 176.300 -0.110 0.000 1.091 239 R CA -0.589 55.471 56.100 -0.067 0.000 0.927 239 R CB 1.403 31.698 30.300 -0.008 0.000 1.240 239 R HN 0.524 nan 8.270 nan 0.000 0.449 240 W N 4.217 125.513 121.300 -0.006 0.000 2.218 240 W HA 0.167 4.827 4.660 -0.000 0.000 0.326 240 W C 0.835 177.360 176.519 0.010 0.000 1.276 240 W CA 0.038 57.383 57.345 0.001 0.000 1.210 240 W CB 0.565 30.020 29.460 -0.008 0.000 1.143 240 W HN 0.549 nan 8.180 nan 0.000 0.563 241 N N 1.574 120.435 118.700 0.268 0.000 2.326 241 N HA 0.094 4.834 4.740 -0.000 0.000 0.239 241 N C 0.928 176.538 175.510 0.167 0.000 1.301 241 N CA 0.416 53.569 53.050 0.173 0.000 0.909 241 N CB 0.097 38.671 38.487 0.145 0.000 1.156 241 N HN 0.528 nan 8.380 nan 0.000 0.462 242 A N 0.458 123.344 122.820 0.109 0.000 1.892 242 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 242 A C 1.839 179.466 177.584 0.072 0.000 1.188 242 A CA 1.541 53.625 52.037 0.078 0.000 0.631 242 A CB -0.659 18.375 19.000 0.056 0.000 0.822 242 A HN 0.782 nan 8.150 nan 0.000 0.447 243 E N -1.801 118.449 120.200 0.083 0.000 2.265 243 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 243 E C 0.562 177.201 176.600 0.065 0.000 0.996 243 E CA 0.622 57.063 56.400 0.068 0.000 0.832 243 E CB -0.133 29.613 29.700 0.077 0.000 0.756 243 E HN 0.433 nan 8.360 nan 0.000 0.491 244 R N -0.452 120.118 120.500 0.117 0.000 3.919 244 R HA -0.142 4.198 4.340 -0.000 0.000 0.412 244 R C 1.292 177.673 176.300 0.135 0.000 1.102 244 R CA 1.412 57.547 56.100 0.058 0.000 1.082 244 R CB -2.755 27.461 30.300 -0.141 0.000 1.671 244 R HN 0.453 nan 8.270 nan 0.000 0.540 245 T N -3.949 110.748 114.554 0.239 0.000 3.044 245 T HA 0.372 4.722 4.350 -0.000 0.000 0.250 245 T C 0.778 175.701 174.700 0.371 0.000 1.081 245 T CA 0.572 62.826 62.100 0.256 0.000 1.040 245 T CB 0.542 69.499 68.868 0.149 0.000 0.962 245 T HN -0.035 nan 8.240 nan 0.000 0.506 246 V N 1.695 121.856 119.914 0.411 0.000 2.733 246 V HA 0.551 4.671 4.120 -0.000 0.000 0.306 246 V C -1.171 174.922 176.094 -0.003 0.000 1.084 246 V CA -1.245 61.183 62.300 0.213 0.000 0.905 246 V CB 2.057 33.941 31.823 0.102 0.000 1.010 246 V HN 0.304 nan 8.190 nan 0.000 0.424 247 L N 5.696 126.653 121.223 -0.444 0.000 2.260 247 L HA 0.570 4.910 4.340 -0.000 0.000 0.289 247 L C -0.535 176.106 176.870 -0.382 0.000 1.057 247 L CA 0.311 54.634 54.840 -0.863 0.000 0.811 247 L CB 0.637 41.962 42.059 -1.224 0.000 1.184 247 L HN 0.553 nan 8.230 nan 0.000 0.429 248 L N 5.630 126.694 121.223 -0.266 0.000 2.325 248 L HA 0.530 4.870 4.340 -0.000 0.000 0.279 248 L C 0.267 177.073 176.870 -0.106 0.000 1.054 248 L CA -0.623 54.143 54.840 -0.124 0.000 0.804 248 L CB 1.030 43.063 42.059 -0.042 0.000 1.200 248 L HN 0.536 nan 8.230 nan 0.000 0.436 249 R N 3.551 124.019 120.500 -0.054 0.000 2.265 249 R HA 0.518 4.858 4.340 -0.000 0.000 0.319 249 R C -1.029 175.297 176.300 0.043 0.000 1.006 249 R CA -0.619 55.469 56.100 -0.020 0.000 0.880 249 R CB 1.034 31.326 30.300 -0.014 0.000 1.077 249 R HN 0.483 nan 8.270 nan 0.000 0.454 250 L N 5.270 126.543 121.223 0.084 0.000 2.276 250 L HA 0.372 4.712 4.340 -0.000 0.000 0.286 250 L C -2.114 174.885 176.870 0.216 0.000 1.061 250 L CA -2.346 52.583 54.840 0.149 0.000 0.807 250 L CB 1.212 43.376 42.059 0.175 0.000 1.177 250 L HN 0.252 nan 8.230 nan 0.000 0.429 251 P HA 0.073 nan 4.420 nan 0.000 0.268 251 P C -1.132 176.326 177.300 0.263 0.000 1.205 251 P CA -0.084 63.139 63.100 0.206 0.000 0.771 251 P CB 0.704 32.523 31.700 0.199 0.000 0.858 252 Q N 1.032 120.936 119.800 0.173 0.000 2.687 252 Q HA 0.637 4.977 4.340 -0.000 0.000 0.295 252 Q C -1.815 174.224 176.000 0.065 0.000 0.920 252 Q CA -0.994 54.876 55.803 0.112 0.000 0.766 252 Q CB 2.086 30.838 28.738 0.025 0.000 1.467 252 Q HN 0.482 nan 8.270 nan 0.000 0.415 253 E N -0.034 120.178 120.200 0.019 0.000 2.390 253 E HA 0.419 4.769 4.350 -0.000 0.000 0.280 253 E C -1.591 174.987 176.600 -0.037 0.000 0.992 253 E CA -0.860 55.543 56.400 0.005 0.000 0.790 253 E CB 1.472 31.212 29.700 0.065 0.000 1.248 253 E HN 0.697 nan 8.360 nan 0.000 0.447 254 D N 1.350 121.724 120.400 -0.043 0.000 2.451 254 D HA 0.123 4.763 4.640 -0.000 0.000 0.259 254 D C 1.009 177.246 176.300 -0.103 0.000 1.201 254 D CA -0.640 53.360 54.000 0.000 0.000 1.028 254 D CB 0.464 41.301 40.800 0.061 0.000 1.095 254 D HN 0.387 nan 8.370 nan 0.000 0.539 255 M N -0.314 119.246 119.600 -0.067 0.000 2.557 255 M HA 0.002 4.482 4.480 -0.000 0.000 0.259 255 M C 1.609 177.780 176.300 -0.215 0.000 1.086 255 M CA 0.290 55.428 55.300 -0.271 0.000 1.096 255 M CB -1.020 31.535 32.600 -0.074 0.000 1.424 255 M HN 0.537 nan 8.290 nan 0.000 0.488 256 C N 0.329 119.595 119.300 -0.056 0.000 2.486 256 C HA -0.103 4.357 4.460 -0.000 0.000 0.279 256 C C 2.775 177.731 174.990 -0.057 0.000 1.302 256 C CA 0.613 59.631 59.018 0.000 0.000 1.720 256 C CB -0.653 27.091 27.740 0.006 0.000 2.030 256 C HN 0.570 nan 8.230 nan 0.000 0.490 257 Q N -0.021 119.716 119.800 -0.106 0.000 1.993 257 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 257 Q C 2.211 178.128 176.000 -0.138 0.000 0.984 257 Q CA 2.021 57.786 55.803 -0.064 0.000 0.837 257 Q CB -0.652 28.066 28.738 -0.034 0.000 0.902 257 Q HN 0.570 nan 8.270 nan 0.000 0.423 258 T N 0.847 115.193 114.554 -0.346 0.000 2.680 258 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 258 T C 1.126 175.492 174.700 -0.557 0.000 1.033 258 T CA 1.492 63.225 62.100 -0.611 0.000 1.152 258 T CB -0.311 67.852 68.868 -1.176 0.000 0.859 258 T HN 0.256 nan 8.240 nan 0.000 0.452 259 F N 0.108 119.917 119.950 -0.235 0.000 2.693 259 F HA 0.356 4.883 4.527 -0.000 0.000 0.303 259 F C 1.765 177.511 175.800 -0.089 0.000 1.097 259 F CA -0.277 57.614 58.000 -0.182 0.000 1.330 259 F CB 0.114 39.007 39.000 -0.179 0.000 1.067 259 F HN 0.254 nan 8.300 nan 0.000 0.565 260 G N 1.861 110.700 108.800 0.064 0.000 2.249 260 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.273 260 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.273 260 G C -0.093 174.854 174.900 0.079 0.000 1.036 260 G CA -0.084 45.056 45.100 0.067 0.000 0.824 260 G HN 0.316 nan 8.290 nan 0.000 0.504 261 L N 0.685 121.957 121.223 0.081 0.000 2.352 261 L HA 0.577 4.917 4.340 -0.000 0.000 0.269 261 L C -1.619 175.280 176.870 0.049 0.000 1.034 261 L CA -2.526 52.358 54.840 0.074 0.000 0.806 261 L CB 1.651 43.765 42.059 0.093 0.000 1.244 261 L HN -0.058 nan 8.230 nan 0.000 0.447 262 P HA 0.075 nan 4.420 nan 0.000 0.284 262 P C 0.331 177.645 177.300 0.023 0.000 1.253 262 P CA -0.470 62.657 63.100 0.044 0.000 0.800 262 P CB 1.460 33.207 31.700 0.079 0.000 0.961 263 S N 1.538 117.235 115.700 -0.006 0.000 2.462 263 S HA -0.187 4.283 4.470 -0.000 0.000 0.243 263 S C 1.712 176.312 174.600 0.000 0.000 1.003 263 S CA 1.556 59.746 58.200 -0.018 0.000 0.970 263 S CB -1.486 61.691 63.200 -0.039 0.000 0.762 263 S HN 0.591 nan 8.310 nan 0.000 0.510 264 S N 1.274 116.989 115.700 0.025 0.000 2.500 264 S HA -0.003 4.466 4.470 -0.000 0.000 0.239 264 S C 1.331 175.962 174.600 0.053 0.000 0.989 264 S CA 0.558 58.782 58.200 0.039 0.000 0.951 264 S CB -0.706 62.521 63.200 0.046 0.000 0.759 264 S HN 1.099 nan 8.310 nan 0.000 0.523 265 V N -1.024 118.920 119.914 0.050 0.000 3.085 265 V HA 0.394 4.514 4.120 -0.000 0.000 0.345 265 V C 1.555 177.691 176.094 0.069 0.000 1.397 265 V CA -0.197 62.143 62.300 0.067 0.000 1.165 265 V CB -0.538 31.319 31.823 0.056 0.000 1.153 265 V HN 0.493 nan 8.190 nan 0.000 0.495 266 K N 0.041 120.457 120.400 0.026 0.000 2.160 266 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 266 K C 0.330 176.904 176.600 -0.044 0.000 1.047 266 K CA 1.217 57.482 56.287 -0.036 0.000 0.930 266 K CB -0.538 31.825 32.500 -0.230 0.000 0.720 266 K HN 0.535 nan 8.250 nan 0.000 0.450 267 Y N 1.708 122.040 120.300 0.054 0.000 2.301 267 Y HA 0.047 4.597 4.550 -0.000 0.000 0.325 267 Y C 1.668 177.612 175.900 0.073 0.000 1.203 267 Y CA -0.499 57.659 58.100 0.097 0.000 1.255 267 Y CB 1.490 39.987 38.460 0.062 0.000 1.232 267 Y HN 0.107 nan 8.280 nan 0.000 0.501 268 E N 0.598 120.930 120.200 0.221 0.000 2.150 268 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 268 E C 1.762 178.427 176.600 0.107 0.000 0.985 268 E CA 1.536 58.013 56.400 0.128 0.000 0.814 268 E CB 0.123 29.882 29.700 0.098 0.000 0.752 268 E HN 0.784 nan 8.360 nan 0.000 0.466 269 S N 0.186 115.964 115.700 0.131 0.000 2.447 269 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 269 S C 1.282 175.918 174.600 0.060 0.000 1.006 269 S CA 1.207 59.450 58.200 0.071 0.000 0.957 269 S CB -0.013 63.214 63.200 0.046 0.000 0.773 269 S HN 0.234 nan 8.310 nan 0.000 0.507 270 D N 1.093 121.549 120.400 0.094 0.000 2.305 270 D HA 0.285 4.925 4.640 -0.000 0.000 0.206 270 D C 1.488 177.823 176.300 0.058 0.000 0.974 270 D CA 1.069 55.112 54.000 0.072 0.000 0.871 270 D CB 0.302 41.162 40.800 0.100 0.000 0.947 270 D HN 0.622 nan 8.370 nan 0.000 0.516 271 G N -0.411 108.426 108.800 0.061 0.000 2.559 271 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.202 271 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.202 271 G C 0.725 175.645 174.900 0.034 0.000 0.992 271 G CA -0.105 45.017 45.100 0.036 0.000 0.764 271 G HN 0.503 nan 8.290 nan 0.000 0.525 272 G N 0.407 109.244 108.800 0.061 0.000 2.653 272 G HA2 0.609 4.569 3.960 -0.000 0.000 0.265 272 G HA3 0.609 4.569 3.960 -0.000 0.000 0.265 272 G C -1.762 173.156 174.900 0.031 0.000 1.237 272 G CA -0.598 44.539 45.100 0.061 0.000 0.946 272 G HN 0.203 nan 8.290 nan 0.000 0.522 273 P HA 0.274 nan 4.420 nan 0.000 0.275 273 P C 0.221 177.532 177.300 0.018 0.000 1.228 273 P CA 0.016 63.100 63.100 -0.026 0.000 0.786 273 P CB 1.664 33.387 31.700 0.038 0.000 0.927 274 G N 0.924 109.717 108.800 -0.012 0.000 3.008 274 G HA2 0.386 4.346 3.960 -0.000 0.000 0.181 274 G HA3 0.386 4.346 3.960 -0.000 0.000 0.181 274 G C 1.067 175.992 174.900 0.042 0.000 1.309 274 G CA -0.781 44.333 45.100 0.023 0.000 1.009 274 G HN 0.356 nan 8.290 nan 0.000 0.584 275 I N 0.789 121.406 120.570 0.079 0.000 2.113 275 I HA -0.159 4.011 4.170 -0.000 0.000 0.238 275 I C 3.263 179.415 176.117 0.058 0.000 1.070 275 I CA 1.561 62.957 61.300 0.159 0.000 1.332 275 I CB -0.470 37.608 38.000 0.130 0.000 1.044 275 I HN 0.442 nan 8.210 nan 0.000 0.402 276 A N 0.976 123.811 122.820 0.025 0.000 1.873 276 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 276 A C 2.351 179.925 177.584 -0.016 0.000 1.193 276 A CA 2.399 54.441 52.037 0.008 0.000 0.629 276 A CB -0.710 18.289 19.000 -0.001 0.000 0.826 276 A HN 0.309 nan 8.150 nan 0.000 0.447 277 R N 0.104 120.569 120.500 -0.058 0.000 2.103 277 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 277 R C 1.955 178.251 176.300 -0.007 0.000 1.132 277 R CA 2.220 58.248 56.100 -0.121 0.000 0.925 277 R CB -0.662 29.476 30.300 -0.270 0.000 0.842 277 R HN 0.521 nan 8.270 nan 0.000 0.430 278 I N 0.235 120.788 120.570 -0.028 0.000 2.163 278 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 278 I C 2.245 178.289 176.117 -0.123 0.000 1.085 278 I CA 1.470 62.716 61.300 -0.090 0.000 1.347 278 I CB -0.902 36.723 38.000 -0.625 0.000 1.044 278 I HN 0.284 nan 8.210 nan 0.000 0.408 279 M N 0.653 120.161 119.600 -0.154 0.000 2.117 279 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 279 M C 2.559 178.883 176.300 0.040 0.000 1.065 279 M CA 1.923 57.188 55.300 -0.059 0.000 1.114 279 M CB -1.333 31.276 32.600 0.015 0.000 1.361 279 M HN 0.290 nan 8.290 nan 0.000 0.408 280 A N -0.432 122.432 122.820 0.073 0.000 1.877 280 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 280 A C 2.076 179.756 177.584 0.160 0.000 1.186 280 A CA 1.370 53.468 52.037 0.102 0.000 0.620 280 A CB -1.104 17.948 19.000 0.088 0.000 0.822 280 A HN 0.437 nan 8.150 nan 0.000 0.443 281 F N 0.622 120.619 119.950 0.078 0.000 2.171 281 F HA 0.027 4.554 4.527 -0.000 0.000 0.300 281 F C 0.938 176.847 175.800 0.182 0.000 1.090 281 F CA 0.436 58.523 58.000 0.145 0.000 1.293 281 F CB -0.319 38.798 39.000 0.195 0.000 1.013 281 F HN 0.084 nan 8.300 nan 0.000 0.486 285 S N 0.182 115.565 115.700 -0.529 0.000 2.617 285 S HA 0.508 4.978 4.470 -0.000 0.000 0.269 285 S C 1.919 176.266 174.600 -0.421 0.000 1.292 285 S CA 0.626 58.431 58.200 -0.659 0.000 1.010 285 S CB 1.164 64.188 63.200 -0.294 0.000 0.944 285 S HN 0.426 nan 8.310 nan 0.000 0.536 286 S N 2.281 117.758 115.700 -0.372 0.000 2.423 286 S HA 0.048 4.518 4.470 -0.000 0.000 0.231 286 S C 0.637 175.150 174.600 -0.145 0.000 1.014 286 S CA 0.588 58.654 58.200 -0.222 0.000 0.965 286 S CB -0.162 62.934 63.200 -0.173 0.000 0.785 286 S HN 0.742 nan 8.310 nan 0.000 0.495 287 E N 0.806 120.930 120.200 -0.127 0.000 2.830 287 E HA 0.528 4.878 4.350 -0.000 0.000 0.225 287 E C 1.135 177.707 176.600 -0.047 0.000 1.109 287 E CA -0.117 56.241 56.400 -0.069 0.000 1.392 287 E CB 0.403 30.076 29.700 -0.045 0.000 1.349 287 E HN 0.374 nan 8.360 nan 0.000 0.433 288 A N 0.815 123.592 122.820 -0.072 0.000 1.859 288 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 288 A C 1.898 179.508 177.584 0.044 0.000 1.209 288 A CA 1.328 53.343 52.037 -0.036 0.000 0.639 288 A CB -0.351 18.615 19.000 -0.056 0.000 0.835 288 A HN 0.317 nan 8.150 nan 0.000 0.450 289 L N -0.125 121.125 121.223 0.045 0.000 2.079 289 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 289 L C 2.438 179.398 176.870 0.150 0.000 1.081 289 L CA 2.338 57.236 54.840 0.097 0.000 0.752 289 L CB -0.874 41.210 42.059 0.042 0.000 0.896 289 L HN 0.570 nan 8.230 nan 0.000 0.433 290 K N -0.644 119.814 120.400 0.097 0.000 2.062 290 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 290 K C 1.593 178.316 176.600 0.206 0.000 1.051 290 K CA 1.256 57.618 56.287 0.125 0.000 0.941 290 K CB 0.081 32.610 32.500 0.047 0.000 0.719 290 K HN 0.200 nan 8.250 nan 0.000 0.440 291 D N 0.649 121.137 120.400 0.146 0.000 2.117 291 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 291 D C 2.052 178.500 176.300 0.247 0.000 0.982 291 D CA 1.011 55.106 54.000 0.159 0.000 0.828 291 D CB -0.002 40.846 40.800 0.080 0.000 0.967 291 D HN 0.191 nan 8.370 nan 0.000 0.464 292 R N -0.655 119.991 120.500 0.244 0.000 2.081 292 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 292 R C 2.283 178.769 176.300 0.310 0.000 1.131 292 R CA 0.980 57.240 56.100 0.267 0.000 0.960 292 R CB -0.436 30.048 30.300 0.307 0.000 0.856 292 R HN 0.268 nan 8.270 nan 0.000 0.436 293 Y N 1.993 122.512 120.300 0.364 0.000 2.114 293 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 293 Y C 1.746 177.800 175.900 0.257 0.000 1.143 293 Y CA 1.833 60.191 58.100 0.431 0.000 1.135 293 Y CB -0.161 38.499 38.460 0.335 0.000 0.980 293 Y HN 0.024 nan 8.280 nan 0.000 0.499 294 D N -0.335 120.306 120.400 0.402 0.000 2.144 294 D HA -0.212 4.428 4.640 -0.000 0.000 0.199 294 D C 1.966 178.510 176.300 0.406 0.000 0.984 294 D CA 1.395 55.611 54.000 0.359 0.000 0.834 294 D CB -0.700 40.312 40.800 0.354 0.000 0.955 294 D HN 0.425 nan 8.370 nan 0.000 0.465 295 F N 0.991 121.094 119.950 0.254 0.000 2.113 295 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 295 F C 2.178 178.020 175.800 0.070 0.000 1.103 295 F CA 1.120 59.273 58.000 0.255 0.000 1.248 295 F CB -0.104 38.978 39.000 0.136 0.000 0.999 295 F HN -0.187 nan 8.300 nan 0.000 0.475 296 M N 0.449 119.965 119.600 -0.140 0.000 2.086 296 M HA -0.202 4.278 4.480 -0.000 0.000 0.261 296 M C 2.279 178.431 176.300 -0.247 0.000 1.067 296 M CA 1.582 56.679 55.300 -0.338 0.000 1.116 296 M CB -1.452 30.733 32.600 -0.692 0.000 1.348 296 M HN 0.174 nan 8.290 nan 0.000 0.407 297 K N -0.286 119.978 120.400 -0.227 0.000 2.044 297 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 297 K C 1.990 178.637 176.600 0.078 0.000 1.049 297 K CA 1.659 57.874 56.287 -0.120 0.000 0.927 297 K CB -0.339 32.056 32.500 -0.174 0.000 0.713 297 K HN 0.145 nan 8.250 nan 0.000 0.443 298 F N 1.955 121.796 119.950 -0.181 0.000 2.216 298 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 298 F C 2.219 177.902 175.800 -0.196 0.000 1.085 298 F CA 1.228 59.055 58.000 -0.287 0.000 1.326 298 F CB -0.023 38.461 39.000 -0.860 0.000 1.027 298 F HN 0.138 nan 8.300 nan 0.000 0.497 299 Q N -0.168 119.517 119.800 -0.192 0.000 2.170 299 Q HA -0.117 4.223 4.340 -0.000 0.000 0.203 299 Q C 2.518 178.543 176.000 0.042 0.000 0.976 299 Q CA 1.374 57.097 55.803 -0.134 0.000 0.858 299 Q CB -0.991 27.689 28.738 -0.097 0.000 0.907 299 Q HN 0.366 nan 8.270 nan 0.000 0.433 300 V N 0.137 119.996 119.914 -0.092 0.000 2.446 300 V HA -0.149 3.971 4.120 -0.000 0.000 0.244 300 V C 1.911 177.910 176.094 -0.157 0.000 1.039 300 V CA 1.181 63.315 62.300 -0.276 0.000 1.045 300 V CB -0.641 30.895 31.823 -0.477 0.000 0.681 300 V HN 0.188 nan 8.190 nan 0.000 0.459 301 F N 1.257 120.977 119.950 -0.383 0.000 2.126 301 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 301 F C 2.516 178.026 175.800 -0.484 0.000 1.096 301 F CA 1.910 59.593 58.000 -0.528 0.000 1.255 301 F CB -0.328 38.440 39.000 -0.386 0.000 0.997 301 F HN 0.144 nan 8.300 nan 0.000 0.479 302 Q N -1.170 118.305 119.800 -0.541 0.000 2.135 302 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 302 Q C 2.043 177.853 176.000 -0.318 0.000 0.981 302 Q CA 1.973 57.453 55.803 -0.539 0.000 0.856 302 Q CB -0.737 27.745 28.738 -0.426 0.000 0.902 302 Q HN 0.700 nan 8.270 nan 0.000 0.425 303 W N 1.396 122.508 121.300 -0.314 0.000 2.380 303 W HA -0.147 4.513 4.660 -0.000 0.000 0.317 303 W C 1.657 178.034 176.519 -0.236 0.000 1.196 303 W CA 1.144 58.390 57.345 -0.166 0.000 1.307 303 W CB -0.532 28.985 29.460 0.095 0.000 1.157 303 W HN -0.012 nan 8.180 nan 0.000 0.483 304 L N 1.123 122.097 121.223 -0.416 0.000 2.043 304 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 304 L C 2.332 178.901 176.870 -0.501 0.000 1.075 304 L CA 1.954 56.417 54.840 -0.628 0.000 0.752 304 L CB -1.074 40.653 42.059 -0.553 0.000 0.891 304 L HN 0.247 nan 8.230 nan 0.000 0.432 305 I N -2.821 117.335 120.570 -0.690 0.000 3.855 305 I HA 0.350 4.520 4.170 -0.000 0.000 0.327 305 I C 1.125 176.554 176.117 -1.146 0.000 1.359 305 I CA 0.184 61.057 61.300 -0.712 0.000 1.142 305 I CB -0.488 37.038 38.000 -0.792 0.000 1.041 305 I HN 0.182 nan 8.210 nan 0.000 0.403 306 G N 1.992 110.162 108.800 -1.050 0.000 2.356 306 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.296 306 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.296 306 G C 0.327 174.822 174.900 -0.674 0.000 1.022 306 G CA 0.263 44.746 45.100 -1.028 0.000 0.961 306 G HN 0.978 nan 8.290 nan 0.000 0.510 307 A N -0.100 122.424 122.820 -0.494 0.000 2.328 307 A HA 0.767 5.087 4.320 -0.000 0.000 0.284 307 A C 1.229 178.710 177.584 -0.171 0.000 1.160 307 A CA 0.739 52.587 52.037 -0.314 0.000 0.818 307 A CB 0.621 19.427 19.000 -0.325 0.000 1.087 307 A HN 1.345 nan 8.150 nan 0.000 0.504 308 T N -0.558 113.951 114.554 -0.076 0.000 3.145 308 T HA 0.156 4.506 4.350 -0.000 0.000 0.281 308 T C 0.376 175.166 174.700 0.150 0.000 1.003 308 T CA -0.180 61.937 62.100 0.029 0.000 0.901 308 T CB 0.229 69.115 68.868 0.031 0.000 1.112 308 T HN 0.586 nan 8.240 nan 0.000 0.535 309 Q N 1.294 121.153 119.800 0.099 0.000 2.246 309 Q HA 0.252 4.592 4.340 -0.000 0.000 0.202 309 Q C 1.321 177.284 176.000 -0.062 0.000 0.883 309 Q CA -0.070 55.816 55.803 0.139 0.000 0.952 309 Q CB 0.361 29.143 28.738 0.072 0.000 1.078 309 Q HN 0.616 nan 8.270 nan 0.000 0.493 310 G N 2.259 111.076 108.800 0.027 0.000 3.084 310 G HA2 0.041 4.001 3.960 -0.000 0.000 0.254 310 G HA3 0.041 4.001 3.960 -0.000 0.000 0.254 310 G C -0.005 174.992 174.900 0.161 0.000 0.834 310 G CA -0.158 45.021 45.100 0.131 0.000 1.999 310 G HN 0.371 nan 8.290 nan 0.000 0.611 311 H N -2.220 116.857 119.070 0.011 0.000 2.495 311 H HA 0.676 5.232 4.556 -0.000 0.000 0.350 311 H C 1.473 176.863 175.328 0.103 0.000 1.202 311 H CA -0.479 55.470 56.048 -0.166 0.000 1.322 311 H CB 1.027 30.291 29.762 -0.830 0.000 1.544 311 H HN -0.007 nan 8.280 nan 0.000 0.565 312 A N 1.299 124.280 122.820 0.269 0.000 1.958 312 A HA -0.267 4.053 4.320 -0.000 0.000 0.221 312 A C 1.790 179.563 177.584 0.315 0.000 1.178 312 A CA 2.006 54.212 52.037 0.281 0.000 0.642 312 A CB -0.867 18.247 19.000 0.191 0.000 0.816 312 A HN 0.783 nan 8.150 nan 0.000 0.453 313 K N -0.553 120.095 120.400 0.413 0.000 2.551 313 K HA 0.030 4.350 4.320 -0.000 0.000 0.192 313 K C 0.442 177.193 176.600 0.252 0.000 1.027 313 K CA 0.261 56.736 56.287 0.312 0.000 1.059 313 K CB -0.026 32.635 32.500 0.269 0.000 0.831 313 K HN 0.317 nan 8.250 nan 0.000 0.508 314 N N -0.254 118.454 118.700 0.013 0.000 2.205 314 N HA 0.100 4.840 4.740 -0.000 0.000 0.201 314 N C -0.967 174.116 175.510 -0.711 0.000 1.128 314 N CA 0.225 53.006 53.050 -0.448 0.000 0.867 314 N CB 0.524 38.540 38.487 -0.784 0.000 0.996 314 N HN -0.049 nan 8.380 nan 0.000 0.503 315 F N -0.212 119.751 119.950 0.022 0.000 2.520 315 F HA 0.537 5.064 4.527 -0.000 0.000 0.322 315 F C 0.399 176.291 175.800 0.154 0.000 1.103 315 F CA -0.656 57.419 58.000 0.125 0.000 0.926 315 F CB 1.892 41.011 39.000 0.197 0.000 1.154 315 F HN -0.377 nan 8.300 nan 0.000 0.453 316 S N 1.184 117.040 115.700 0.259 0.000 2.595 316 S HA 0.819 5.289 4.470 -0.000 0.000 0.281 316 S C -1.086 173.490 174.600 -0.039 0.000 1.117 316 S CA -0.834 57.417 58.200 0.085 0.000 0.873 316 S CB 2.321 65.540 63.200 0.031 0.000 1.108 316 S HN 0.523 nan 8.310 nan 0.000 0.477 317 V N -0.342 119.548 119.914 -0.041 0.000 2.769 317 V HA 0.734 4.854 4.120 -0.000 0.000 0.312 317 V C -1.117 174.973 176.094 -0.007 0.000 1.061 317 V CA -0.924 61.384 62.300 0.014 0.000 0.931 317 V CB 1.092 33.033 31.823 0.196 0.000 1.010 317 V HN 0.764 nan 8.190 nan 0.000 0.433 318 F N 3.146 123.146 119.950 0.083 0.000 2.396 318 F HA 0.578 5.105 4.527 -0.000 0.000 0.343 318 F C 0.423 176.297 175.800 0.123 0.000 1.104 318 F CA -0.653 57.393 58.000 0.078 0.000 1.161 318 F CB 1.425 40.446 39.000 0.035 0.000 1.146 318 F HN 0.321 nan 8.300 nan 0.000 0.522 319 I N 3.515 124.280 120.570 0.326 0.000 2.336 319 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 319 I C -0.216 176.024 176.117 0.205 0.000 0.991 319 I CA -0.587 60.862 61.300 0.247 0.000 1.227 319 I CB 1.169 39.283 38.000 0.190 0.000 1.366 319 I HN 0.646 nan 8.210 nan 0.000 0.466 320 Q N 3.142 123.037 119.800 0.158 0.000 2.241 320 Q HA 0.703 5.043 4.340 -0.000 0.000 0.262 320 Q C 0.002 176.037 176.000 0.058 0.000 1.014 320 Q CA -0.929 54.924 55.803 0.083 0.000 0.885 320 Q CB 1.674 30.429 28.738 0.028 0.000 1.311 320 Q HN 0.745 nan 8.270 nan 0.000 0.461 321 A N 0.469 123.294 122.820 0.009 0.000 2.567 321 A HA 0.343 4.662 4.320 -0.000 0.000 0.240 321 A C 1.180 178.732 177.584 -0.053 0.000 1.053 321 A CA 1.053 53.065 52.037 -0.042 0.000 0.755 321 A CB -1.001 17.925 19.000 -0.124 0.000 0.978 321 A HN 1.029 nan 8.150 nan 0.000 0.507 322 G N 1.017 109.776 108.800 -0.069 0.000 2.225 322 G HA2 0.158 4.117 3.960 -0.000 0.000 0.254 322 G HA3 0.158 4.117 3.960 -0.000 0.000 0.254 322 G C 1.602 176.493 174.900 -0.016 0.000 0.988 322 G CA 0.954 46.016 45.100 -0.063 0.000 0.625 322 G HN 2.877 nan 8.290 nan 0.000 0.527 323 G N -1.489 107.330 108.800 0.031 0.000 2.168 323 G HA2 0.059 4.019 3.960 -0.000 0.000 0.197 323 G HA3 0.059 4.019 3.960 -0.000 0.000 0.197 323 G C 0.347 175.343 174.900 0.159 0.000 0.997 323 G CA 0.717 45.873 45.100 0.093 0.000 0.658 323 G HN 1.623 nan 8.290 nan 0.000 0.513 324 S N -0.076 115.672 115.700 0.080 0.000 2.603 324 S HA 0.733 5.202 4.470 -0.000 0.000 0.268 324 S C -0.216 174.462 174.600 0.130 0.000 1.317 324 S CA 0.490 58.693 58.200 0.005 0.000 1.012 324 S CB 0.578 63.733 63.200 -0.075 0.000 0.926 324 S HN 1.137 nan 8.310 nan 0.000 0.539 325 Y N -0.727 119.567 120.300 -0.009 0.000 2.609 325 Y HA 0.784 5.334 4.550 -0.000 0.000 0.336 325 Y C -0.730 175.161 175.900 -0.014 0.000 1.129 325 Y CA -1.508 56.607 58.100 0.024 0.000 1.040 325 Y CB 1.072 39.557 38.460 0.042 0.000 1.310 325 Y HN 0.707 nan 8.280 nan 0.000 0.460 326 R N 1.578 122.195 120.500 0.194 0.000 2.707 326 R HA 0.656 4.996 4.340 -0.000 0.000 0.272 326 R C -2.059 174.333 176.300 0.154 0.000 1.011 326 R CA -1.138 55.018 56.100 0.093 0.000 0.893 326 R CB 1.869 32.193 30.300 0.041 0.000 1.233 326 R HN 0.750 nan 8.270 nan 0.000 0.464 327 L N 2.146 123.409 121.223 0.067 0.000 2.525 327 L HA 0.128 4.468 4.340 -0.000 0.000 0.278 327 L C 0.176 176.946 176.870 -0.166 0.000 1.218 327 L CA 1.014 55.839 54.840 -0.025 0.000 0.878 327 L CB 0.962 42.999 42.059 -0.037 0.000 1.127 327 L HN 0.931 nan 8.230 nan 0.000 0.492 328 T N 2.679 116.988 114.554 -0.409 0.000 2.862 328 T HA 0.615 4.965 4.350 -0.000 0.000 0.276 328 T C -2.443 171.759 174.700 -0.830 0.000 0.974 328 T CA -1.840 59.766 62.100 -0.824 0.000 0.966 328 T CB 0.914 68.976 68.868 -1.343 0.000 1.072 328 T HN 0.443 nan 8.240 nan 0.000 0.538 329 P HA 0.254 nan 4.420 nan 0.000 0.270 329 P C -0.623 176.330 177.300 -0.578 0.000 1.223 329 P CA -0.387 62.248 63.100 -0.775 0.000 0.785 329 P CB 0.115 31.471 31.700 -0.573 0.000 0.923 330 F N 1.469 121.243 119.950 -0.292 0.000 2.410 330 F HA 0.390 4.917 4.527 -0.000 0.000 0.334 330 F C 0.860 176.633 175.800 -0.045 0.000 1.134 330 F CA 0.597 58.337 58.000 -0.434 0.000 1.227 330 F CB -0.013 38.395 39.000 -0.987 0.000 1.194 330 F HN 0.372 nan 8.300 nan 0.000 0.571 331 Y N -2.556 117.781 120.300 0.062 0.000 2.840 331 Y HA 0.483 5.033 4.550 -0.000 0.000 0.324 331 Y C -0.737 175.195 175.900 0.053 0.000 1.378 331 Y CA -2.242 55.922 58.100 0.108 0.000 1.077 331 Y CB 0.402 38.957 38.460 0.158 0.000 1.361 331 Y HN 0.396 nan 8.280 nan 0.000 0.459 332 D N 0.577 121.082 120.400 0.176 0.000 2.697 332 D HA -0.167 4.473 4.640 -0.000 0.000 0.235 332 D C -1.102 175.205 176.300 0.012 0.000 1.167 332 D CA 1.218 55.267 54.000 0.081 0.000 0.656 332 D CB -1.044 39.784 40.800 0.046 0.000 1.025 332 D HN 0.601 nan 8.370 nan 0.000 0.419 333 I N 0.790 121.411 120.570 0.085 0.000 2.336 333 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 333 I C 0.624 176.791 176.117 0.083 0.000 0.991 333 I CA -0.792 60.566 61.300 0.096 0.000 1.227 333 I CB 1.736 39.864 38.000 0.215 0.000 1.366 333 I HN 0.098 nan 8.210 nan 0.000 0.466 334 I N 4.217 124.803 120.570 0.026 0.000 2.722 334 I HA 0.466 4.636 4.170 -0.000 0.000 0.295 334 I C -0.953 175.122 176.117 -0.071 0.000 1.161 334 I CA -0.272 61.040 61.300 0.020 0.000 1.032 334 I CB 2.388 40.411 38.000 0.039 0.000 1.244 334 I HN 0.574 nan 8.210 nan 0.000 0.421 335 S N 4.759 120.408 115.700 -0.086 0.000 2.480 335 S HA 0.662 5.132 4.470 -0.000 0.000 0.286 335 S C 0.603 175.095 174.600 -0.179 0.000 1.180 335 S CA 0.034 58.088 58.200 -0.243 0.000 1.075 335 S CB 1.555 64.618 63.200 -0.229 0.000 0.996 335 S HN 0.811 nan 8.310 nan 0.000 0.487 336 A N 4.928 127.591 122.820 -0.262 0.000 2.370 336 A HA 0.353 4.673 4.320 -0.000 0.000 0.238 336 A C 1.054 178.672 177.584 0.057 0.000 1.289 336 A CA -0.260 51.723 52.037 -0.089 0.000 0.885 336 A CB -0.679 18.279 19.000 -0.071 0.000 0.961 336 A HN 0.913 nan 8.150 nan 0.000 0.499 337 F N 0.527 120.446 119.950 -0.052 0.000 2.128 337 F HA -0.045 4.482 4.527 -0.000 0.000 0.295 337 F C -0.413 175.359 175.800 -0.047 0.000 1.100 337 F CA 0.470 58.435 58.000 -0.059 0.000 1.260 337 F CB -0.870 38.081 39.000 -0.082 0.000 1.009 337 F HN 0.193 nan 8.300 nan 0.000 0.476 338 P HA -0.122 nan 4.420 nan 0.000 0.227 338 P C 0.196 177.517 177.300 0.036 0.000 1.145 338 P CA 1.087 64.224 63.100 0.061 0.000 0.769 338 P CB -0.076 31.645 31.700 0.034 0.000 0.769 339 V N -0.168 119.777 119.914 0.052 0.000 2.622 339 V HA 0.241 4.361 4.120 -0.000 0.000 0.296 339 V C 0.186 176.292 176.094 0.021 0.000 1.174 339 V CA 0.131 62.446 62.300 0.025 0.000 1.391 339 V CB -0.607 31.229 31.823 0.022 0.000 1.553 339 V HN -0.028 nan 8.190 nan 0.000 0.581 340 L N -0.271 120.956 121.223 0.007 0.000 2.322 340 L HA 0.905 5.245 4.340 -0.000 0.000 0.252 340 L C 1.347 178.176 176.870 -0.068 0.000 1.055 340 L CA -0.152 54.677 54.840 -0.019 0.000 0.849 340 L CB 1.638 43.714 42.059 0.029 0.000 1.446 340 L HN 0.394 nan 8.230 nan 0.000 0.416 341 G N 0.639 109.352 108.800 -0.144 0.000 4.230 341 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.340 341 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.340 341 G C 1.047 175.864 174.900 -0.140 0.000 1.315 341 G CA 0.934 45.941 45.100 -0.156 0.000 1.033 341 G HN 1.151 nan 8.290 nan 0.000 0.741 342 G N 0.794 109.544 108.800 -0.083 0.000 2.581 342 G HA2 0.157 4.116 3.960 -0.000 0.000 0.223 342 G HA3 0.157 4.116 3.960 -0.000 0.000 0.223 342 G C 1.179 176.035 174.900 -0.073 0.000 1.094 342 G CA 2.819 47.879 45.100 -0.066 0.000 0.736 342 G HN 1.862 nan 8.290 nan 0.000 0.588 343 T N -4.197 110.303 114.554 -0.090 0.000 2.797 343 T HA 0.593 4.943 4.350 -0.000 0.000 0.267 343 T C 1.697 176.326 174.700 -0.119 0.000 0.986 343 T CA 0.381 62.432 62.100 -0.082 0.000 0.999 343 T CB 1.241 70.075 68.868 -0.058 0.000 1.508 343 T HN 0.080 nan 8.240 nan 0.000 0.595 344 G N 0.086 108.832 108.800 -0.089 0.000 2.394 344 G HA2 0.121 4.081 3.960 -0.000 0.000 0.215 344 G HA3 0.121 4.081 3.960 -0.000 0.000 0.215 344 G C 0.531 175.358 174.900 -0.120 0.000 1.165 344 G CA 0.083 45.127 45.100 -0.094 0.000 0.784 344 G HN 0.705 nan 8.290 nan 0.000 0.535 345 I N 0.952 121.477 120.570 -0.076 0.000 2.906 345 I HA 0.066 4.236 4.170 -0.000 0.000 0.301 345 I C 0.279 176.370 176.117 -0.043 0.000 1.221 345 I CA 0.797 62.078 61.300 -0.031 0.000 1.435 345 I CB -0.126 37.871 38.000 -0.005 0.000 1.345 345 I HN 0.178 nan 8.210 nan 0.000 0.558 346 H N 3.703 122.779 119.070 0.009 0.000 2.821 346 H HA 0.311 4.867 4.556 -0.000 0.000 0.373 346 H C 0.901 176.239 175.328 0.016 0.000 1.165 346 H CA -1.045 55.006 56.048 0.005 0.000 1.154 346 H CB 1.876 31.637 29.762 -0.000 0.000 1.765 346 H HN 0.596 nan 8.280 nan 0.000 0.549 347 I N 1.727 122.404 120.570 0.178 0.000 2.300 347 I HA -0.293 3.877 4.170 -0.000 0.000 0.252 347 I C 1.871 178.024 176.117 0.060 0.000 1.119 347 I CA 2.146 63.494 61.300 0.080 0.000 1.384 347 I CB -0.127 37.862 38.000 -0.018 0.000 1.062 347 I HN 0.598 nan 8.210 nan 0.000 0.426 348 S N -1.420 114.298 115.700 0.031 0.000 2.607 348 S HA 0.011 4.481 4.470 -0.000 0.000 0.224 348 S C 1.216 175.845 174.600 0.049 0.000 0.969 348 S CA 0.549 58.764 58.200 0.024 0.000 0.927 348 S CB -0.361 62.829 63.200 -0.017 0.000 0.772 348 S HN 0.492 nan 8.310 nan 0.000 0.533 349 D N 1.085 121.529 120.400 0.074 0.000 2.402 349 D HA 0.308 4.948 4.640 -0.000 0.000 0.216 349 D C -0.304 176.028 176.300 0.053 0.000 1.128 349 D CA 0.012 54.048 54.000 0.061 0.000 0.833 349 D CB 0.449 41.292 40.800 0.070 0.000 0.971 349 D HN 0.414 nan 8.370 nan 0.000 0.503 350 L N 1.459 122.720 121.223 0.063 0.000 2.272 350 L HA 0.341 4.681 4.340 -0.000 0.000 0.289 350 L C 0.101 177.000 176.870 0.048 0.000 1.032 350 L CA -0.437 54.436 54.840 0.056 0.000 0.810 350 L CB 1.113 43.222 42.059 0.082 0.000 1.205 350 L HN -0.429 nan 8.230 nan 0.000 0.422 351 K N 5.057 125.478 120.400 0.034 0.000 2.397 351 K HA 0.518 4.838 4.320 -0.000 0.000 0.253 351 K C -0.666 175.960 176.600 0.042 0.000 0.932 351 K CA -0.724 55.583 56.287 0.033 0.000 0.795 351 K CB 2.688 35.198 32.500 0.018 0.000 1.159 351 K HN 0.472 nan 8.250 nan 0.000 0.424 352 L N 2.038 123.286 121.223 0.042 0.000 2.453 352 L HA 0.017 4.357 4.340 -0.000 0.000 0.272 352 L C 1.688 178.607 176.870 0.082 0.000 1.182 352 L CA -0.041 54.827 54.840 0.048 0.000 0.858 352 L CB 0.633 42.705 42.059 0.022 0.000 1.120 352 L HN 0.829 nan 8.230 nan 0.000 0.474 353 A N 4.955 127.860 122.820 0.142 0.000 1.978 353 A HA -0.052 4.268 4.320 -0.000 0.000 0.220 353 A C 0.991 178.672 177.584 0.162 0.000 1.170 353 A CA 1.249 53.432 52.037 0.242 0.000 0.636 353 A CB -0.199 18.990 19.000 0.316 0.000 0.810 353 A HN 0.696 nan 8.150 nan 0.000 0.448 354 M N 0.127 119.781 119.600 0.090 0.000 2.167 354 M HA 0.442 4.922 4.480 -0.000 0.000 0.333 354 M C 0.374 176.671 176.300 -0.005 0.000 1.030 354 M CA -0.381 54.949 55.300 0.050 0.000 0.963 354 M CB 1.723 34.351 32.600 0.046 0.000 1.589 354 M HN 0.212 nan 8.290 nan 0.000 0.431 355 G N 3.327 112.115 108.800 -0.019 0.000 2.569 355 G HA2 0.593 4.553 3.960 -0.000 0.000 0.249 355 G HA3 0.593 4.553 3.960 -0.000 0.000 0.249 355 G C -0.458 174.375 174.900 -0.112 0.000 1.216 355 G CA -0.595 44.461 45.100 -0.073 0.000 0.845 355 G HN 0.646 nan 8.290 nan 0.000 0.568 356 L N 0.225 121.334 121.223 -0.190 0.000 2.331 356 L HA 0.366 4.706 4.340 -0.000 0.000 0.268 356 L C -0.187 176.575 176.870 -0.180 0.000 1.015 356 L CA -1.169 53.534 54.840 -0.229 0.000 0.807 356 L CB 1.605 43.410 42.059 -0.423 0.000 1.293 356 L HN 0.361 nan 8.230 nan 0.000 0.451 357 N N 0.438 119.061 118.700 -0.130 0.000 2.488 357 N HA 0.556 5.296 4.740 -0.000 0.000 0.274 357 N C -0.640 174.822 175.510 -0.080 0.000 1.111 357 N CA -0.083 52.919 53.050 -0.080 0.000 0.974 357 N CB 1.545 40.014 38.487 -0.031 0.000 1.089 357 N HN 0.687 nan 8.380 nan 0.000 0.465 358 A N 0.407 123.182 122.820 -0.075 0.000 2.437 358 A HA 0.566 4.886 4.320 -0.000 0.000 0.292 358 A C 1.006 178.592 177.584 0.003 0.000 1.173 358 A CA -0.454 51.557 52.037 -0.044 0.000 0.785 358 A CB 0.504 19.418 19.000 -0.144 0.000 1.351 358 A HN 0.615 nan 8.150 nan 0.000 0.431 359 S N 0.002 115.723 115.700 0.035 0.000 2.356 359 S HA -0.083 4.387 4.470 -0.000 0.000 0.223 359 S C 0.576 175.180 174.600 0.008 0.000 1.032 359 S CA 1.379 59.595 58.200 0.026 0.000 1.005 359 S CB -0.460 62.761 63.200 0.036 0.000 0.867 359 S HN 0.574 nan 8.310 nan 0.000 0.449 360 K N 2.462 122.862 120.400 0.001 0.000 2.229 360 K HA 0.508 4.828 4.320 -0.000 0.000 0.247 360 K C 1.020 177.606 176.600 -0.022 0.000 1.117 360 K CA 0.082 56.364 56.287 -0.008 0.000 1.036 360 K CB 0.347 32.844 32.500 -0.004 0.000 1.654 360 K HN 0.434 nan 8.250 nan 0.000 0.405 361 G N 2.852 111.640 108.800 -0.021 0.000 2.595 361 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.297 361 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.297 361 G C -0.486 174.386 174.900 -0.046 0.000 1.181 361 G CA -0.091 44.992 45.100 -0.029 0.000 0.963 361 G HN 0.469 nan 8.290 nan 0.000 0.541 362 K N 0.206 120.568 120.400 -0.063 0.000 2.477 362 K HA 0.627 4.947 4.320 -0.000 0.000 0.255 362 K C -0.653 175.866 176.600 -0.135 0.000 0.952 362 K CA -0.875 55.354 56.287 -0.096 0.000 0.826 362 K CB 2.466 34.921 32.500 -0.075 0.000 1.331 362 K HN 0.375 nan 8.250 nan 0.000 0.437 363 K N 0.435 120.705 120.400 -0.217 0.000 2.267 363 K HA 0.371 4.691 4.320 -0.000 0.000 0.246 363 K C -0.000 176.469 176.600 -0.219 0.000 0.954 363 K CA -0.412 55.717 56.287 -0.265 0.000 0.824 363 K CB 2.038 34.228 32.500 -0.516 0.000 1.167 363 K HN 0.703 nan 8.250 nan 0.000 0.431 364 T N -1.558 112.906 114.554 -0.149 0.000 3.259 364 T HA 0.165 4.515 4.350 -0.000 0.000 0.287 364 T C -0.630 174.053 174.700 -0.028 0.000 0.874 364 T CA -0.030 62.017 62.100 -0.088 0.000 0.878 364 T CB 0.292 69.132 68.868 -0.047 0.000 1.223 364 T HN 0.541 nan 8.240 nan 0.000 0.630 365 A N 2.023 124.830 122.820 -0.022 0.000 2.410 365 A HA 0.556 4.876 4.320 -0.000 0.000 0.292 365 A C 1.337 178.981 177.584 0.100 0.000 1.232 365 A CA -0.302 51.756 52.037 0.034 0.000 0.893 365 A CB -0.555 18.462 19.000 0.030 0.000 1.131 365 A HN 0.404 nan 8.150 nan 0.000 0.530 366 I N 1.922 122.579 120.570 0.145 0.000 2.113 366 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 366 I C 2.234 178.505 176.117 0.258 0.000 1.057 366 I CA 2.158 63.616 61.300 0.263 0.000 1.314 366 I CB -0.189 37.893 38.000 0.136 0.000 1.022 366 I HN 0.799 nan 8.210 nan 0.000 0.408 367 D N -0.132 120.345 120.400 0.128 0.000 2.378 367 D HA -0.154 4.486 4.640 -0.000 0.000 0.222 367 D C 1.644 178.016 176.300 0.121 0.000 0.980 367 D CA 0.731 54.780 54.000 0.081 0.000 0.907 367 D CB 0.232 41.052 40.800 0.034 0.000 0.899 367 D HN 0.250 nan 8.370 nan 0.000 0.527 368 K N 0.116 120.614 120.400 0.163 0.000 2.380 368 K HA 0.131 4.451 4.320 -0.000 0.000 0.198 368 K C 0.524 177.324 176.600 0.333 0.000 1.070 368 K CA -0.355 56.066 56.287 0.223 0.000 1.040 368 K CB 1.192 33.781 32.500 0.149 0.000 0.903 368 K HN 0.140 nan 8.250 nan 0.000 0.549 369 I N 1.795 122.528 120.570 0.270 0.000 2.588 369 I HA 0.040 4.210 4.170 -0.000 0.000 0.283 369 I C 0.032 176.188 176.117 0.065 0.000 1.119 369 I CA -0.035 61.423 61.300 0.264 0.000 1.419 369 I CB -0.342 37.631 38.000 -0.045 0.000 1.394 369 I HN -0.018 nan 8.210 nan 0.000 0.562 370 Y N 6.300 126.619 120.300 0.033 0.000 2.576 370 Y HA 0.301 4.851 4.550 -0.000 0.000 0.346 370 Y C -1.640 174.111 175.900 -0.248 0.000 1.018 370 Y CA -1.533 56.468 58.100 -0.165 0.000 1.050 370 Y CB 1.510 39.840 38.460 -0.218 0.000 1.280 370 Y HN 0.332 nan 8.280 nan 0.000 0.474 371 P HA -0.272 nan 4.420 nan 0.000 0.218 371 P C 1.160 178.536 177.300 0.128 0.000 1.154 371 P CA 2.645 65.852 63.100 0.177 0.000 0.872 371 P CB 0.110 31.981 31.700 0.286 0.000 0.790 372 R N -1.226 119.282 120.500 0.013 0.000 2.211 372 R HA -0.205 4.135 4.340 -0.000 0.000 0.240 372 R C 1.750 178.020 176.300 -0.049 0.000 1.144 372 R CA 1.750 57.827 56.100 -0.039 0.000 0.992 372 R CB -1.549 28.681 30.300 -0.116 0.000 0.869 372 R HN 0.377 nan 8.270 nan 0.000 0.462 373 H N -0.400 118.641 119.070 -0.048 0.000 2.343 373 H HA 0.022 4.578 4.556 -0.000 0.000 0.303 373 H C 1.547 176.728 175.328 -0.246 0.000 1.068 373 H CA 1.465 57.389 56.048 -0.207 0.000 1.359 373 H CB -0.101 29.425 29.762 -0.393 0.000 1.402 373 H HN 0.121 nan 8.280 nan 0.000 0.515 374 F N 0.661 120.581 119.950 -0.051 0.000 2.171 374 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 374 F C 2.141 177.916 175.800 -0.042 0.000 1.090 374 F CA 0.817 58.762 58.000 -0.092 0.000 1.293 374 F CB -0.266 38.638 39.000 -0.161 0.000 1.013 374 F HN 0.069 nan 8.300 nan 0.000 0.486 375 L N -0.672 120.638 121.223 0.145 0.000 2.156 375 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 375 L C 2.655 179.562 176.870 0.063 0.000 1.095 375 L CA 0.886 55.767 54.840 0.067 0.000 0.770 375 L CB -0.852 41.230 42.059 0.037 0.000 0.914 375 L HN 0.145 nan 8.230 nan 0.000 0.439 376 A N -0.437 122.418 122.820 0.058 0.000 1.929 376 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 376 A C 2.353 179.961 177.584 0.041 0.000 1.176 376 A CA 2.021 54.087 52.037 0.048 0.000 0.628 376 A CB -0.707 18.325 19.000 0.054 0.000 0.816 376 A HN 0.329 nan 8.150 nan 0.000 0.444 377 T N 0.426 114.997 114.554 0.028 0.000 2.674 377 T HA -0.029 4.321 4.350 -0.000 0.000 0.265 377 T C 2.280 177.022 174.700 0.071 0.000 1.039 377 T CA 1.651 63.764 62.100 0.022 0.000 1.150 377 T CB -0.531 68.329 68.868 -0.013 0.000 0.864 377 T HN 0.585 nan 8.240 nan 0.000 0.427 378 A N 1.955 124.843 122.820 0.114 0.000 1.948 378 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 378 A C 2.267 179.941 177.584 0.150 0.000 1.177 378 A CA 1.663 53.817 52.037 0.196 0.000 0.636 378 A CB -0.527 18.628 19.000 0.258 0.000 0.815 378 A HN 0.213 nan 8.150 nan 0.000 0.449 379 K N 0.138 120.596 120.400 0.097 0.000 2.032 379 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 379 K C 2.127 178.768 176.600 0.070 0.000 1.048 379 K CA 2.083 58.414 56.287 0.074 0.000 0.927 379 K CB -0.876 31.658 32.500 0.056 0.000 0.712 379 K HN 0.535 nan 8.250 nan 0.000 0.441 380 V N -0.754 119.197 119.914 0.061 0.000 2.323 380 V HA -0.155 3.965 4.120 -0.000 0.000 0.244 380 V C 2.437 178.570 176.094 0.065 0.000 1.041 380 V CA 1.347 63.678 62.300 0.051 0.000 1.025 380 V CB -0.868 30.976 31.823 0.034 0.000 0.656 380 V HN 0.142 nan 8.190 nan 0.000 0.451 381 L N -0.843 120.430 121.223 0.083 0.000 2.353 381 L HA 0.060 4.400 4.340 -0.000 0.000 0.220 381 L C 1.855 178.805 176.870 0.134 0.000 1.133 381 L CA 1.258 56.160 54.840 0.103 0.000 0.798 381 L CB -0.639 41.491 42.059 0.119 0.000 0.922 381 L HN 0.406 nan 8.230 nan 0.000 0.445 382 R N -0.839 119.742 120.500 0.135 0.000 3.532 382 R HA -0.220 4.119 4.340 -0.000 0.000 0.284 382 R C -0.269 176.137 176.300 0.178 0.000 1.140 382 R CA 0.028 56.202 56.100 0.123 0.000 0.768 382 R CB -1.729 28.623 30.300 0.087 0.000 1.252 382 R HN 0.201 nan 8.270 nan 0.000 0.454 383 F N 1.536 121.520 119.950 0.056 0.000 2.410 383 F HA 0.402 4.929 4.527 -0.000 0.000 0.348 383 F C -1.719 174.120 175.800 0.064 0.000 1.106 383 F CA -2.591 55.451 58.000 0.070 0.000 1.163 383 F CB 0.703 39.751 39.000 0.081 0.000 1.129 383 F HN -0.102 nan 8.300 nan 0.000 0.516 384 P HA -0.132 nan 4.420 nan 0.000 0.255 384 P C 0.567 177.710 177.300 -0.262 0.000 1.151 384 P CA 0.738 63.631 63.100 -0.345 0.000 0.767 384 P CB 0.335 31.791 31.700 -0.407 0.000 0.736 385 E N 3.119 123.273 120.200 -0.077 0.000 2.058 385 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 385 E C 1.667 178.270 176.600 0.004 0.000 0.997 385 E CA 1.158 57.540 56.400 -0.029 0.000 0.801 385 E CB -0.082 29.642 29.700 0.041 0.000 0.746 385 E HN 0.262 nan 8.360 nan 0.000 0.450 386 V N 0.936 120.889 119.914 0.065 0.000 2.469 386 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 386 V C 1.948 178.104 176.094 0.103 0.000 1.064 386 V CA 2.135 64.519 62.300 0.140 0.000 1.066 386 V CB -0.237 31.630 31.823 0.073 0.000 0.667 386 V HN 0.335 nan 8.190 nan 0.000 0.461 387 Q N -1.383 118.406 119.800 -0.018 0.000 2.245 387 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 387 Q C 2.096 178.196 176.000 0.166 0.000 0.955 387 Q CA 1.677 57.525 55.803 0.075 0.000 0.870 387 Q CB -0.146 28.546 28.738 -0.077 0.000 0.945 387 Q HN 0.625 nan 8.270 nan 0.000 0.461 388 M N -0.297 119.358 119.600 0.092 0.000 2.200 388 M HA -0.121 4.359 4.480 -0.000 0.000 0.265 388 M C 1.614 177.910 176.300 -0.007 0.000 1.066 388 M CA 1.625 56.992 55.300 0.111 0.000 1.127 388 M CB -0.098 32.552 32.600 0.084 0.000 1.379 388 M HN 0.143 nan 8.290 nan 0.000 0.420 389 H N -0.308 118.826 119.070 0.105 0.000 2.353 389 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 389 H C 1.979 177.336 175.328 0.049 0.000 1.090 389 H CA 1.890 58.022 56.048 0.140 0.000 1.327 389 H CB -0.413 29.488 29.762 0.231 0.000 1.383 389 H HN 0.584 nan 8.280 nan 0.000 0.508 390 E N 0.768 121.089 120.200 0.202 0.000 2.150 390 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 390 E C 2.230 178.861 176.600 0.052 0.000 0.985 390 E CA 0.489 56.971 56.400 0.136 0.000 0.814 390 E CB 0.034 29.828 29.700 0.156 0.000 0.752 390 E HN 0.388 nan 8.360 nan 0.000 0.466 391 I N 0.876 121.458 120.570 0.019 0.000 2.163 391 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 391 I C 2.528 178.541 176.117 -0.173 0.000 1.081 391 I CA 0.912 62.138 61.300 -0.123 0.000 1.353 391 I CB -0.304 37.585 38.000 -0.186 0.000 1.054 391 I HN 0.189 nan 8.210 nan 0.000 0.407 392 L N -0.113 120.961 121.223 -0.248 0.000 2.042 392 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 392 L C 2.770 179.410 176.870 -0.385 0.000 1.076 392 L CA 1.455 56.051 54.840 -0.406 0.000 0.749 392 L CB -0.700 40.829 42.059 -0.883 0.000 0.893 392 L HN 0.264 nan 8.230 nan 0.000 0.432 393 S N -0.171 115.320 115.700 -0.350 0.000 2.353 393 S HA -0.221 4.249 4.470 -0.000 0.000 0.222 393 S C 1.670 176.278 174.600 0.013 0.000 1.035 393 S CA 1.764 59.944 58.200 -0.033 0.000 1.025 393 S CB -0.229 63.054 63.200 0.139 0.000 0.902 393 S HN 0.402 nan 8.310 nan 0.000 0.440 394 D N 0.203 120.578 120.400 -0.042 0.000 2.123 394 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 394 D C 1.598 177.887 176.300 -0.019 0.000 0.992 394 D CA 1.028 54.990 54.000 -0.064 0.000 0.833 394 D CB -0.420 40.279 40.800 -0.169 0.000 0.954 394 D HN 0.409 nan 8.370 nan 0.000 0.455 395 F N 1.234 121.178 119.950 -0.010 0.000 2.146 395 F HA -0.000 4.527 4.527 -0.000 0.000 0.298 395 F C 2.462 178.267 175.800 0.009 0.000 1.096 395 F CA 0.563 58.571 58.000 0.012 0.000 1.275 395 F CB -1.014 37.969 39.000 -0.028 0.000 1.008 395 F HN -0.101 nan 8.300 nan 0.000 0.480 396 A N 0.542 123.433 122.820 0.118 0.000 1.915 396 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 396 A C 1.633 179.335 177.584 0.196 0.000 1.198 396 A CA 1.940 53.961 52.037 -0.027 0.000 0.647 396 A CB -0.967 18.076 19.000 0.071 0.000 0.825 396 A HN 0.460 nan 8.150 nan 0.000 0.456 400 P HA -0.253 nan 4.420 nan 0.000 0.214 400 P C 1.460 178.766 177.300 0.010 0.000 1.172 400 P CA 2.920 65.990 63.100 -0.049 0.000 0.925 400 P CB -0.109 31.555 31.700 -0.061 0.000 0.793 401 A N -0.767 122.076 122.820 0.038 0.000 1.972 401 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 401 A C 2.297 179.905 177.584 0.040 0.000 1.169 401 A CA 2.187 54.247 52.037 0.038 0.000 0.635 401 A CB -1.602 17.426 19.000 0.045 0.000 0.810 401 A HN 0.224 nan 8.150 nan 0.000 0.446 402 A N -0.017 122.838 122.820 0.058 0.000 1.858 402 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 402 A C 2.157 179.758 177.584 0.029 0.000 1.190 402 A CA 1.502 53.571 52.037 0.053 0.000 0.617 402 A CB -0.696 18.364 19.000 0.100 0.000 0.827 402 A HN 0.474 nan 8.150 nan 0.000 0.443 403 L N -0.525 120.725 121.223 0.045 0.000 2.013 403 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 403 L C 2.385 179.287 176.870 0.054 0.000 1.073 403 L CA 1.714 56.592 54.840 0.063 0.000 0.753 403 L CB -0.785 41.316 42.059 0.071 0.000 0.890 403 L HN 0.388 nan 8.230 nan 0.000 0.432 404 D N 0.108 120.530 120.400 0.036 0.000 2.108 404 D HA -0.199 4.440 4.640 -0.000 0.000 0.190 404 D C 1.957 178.270 176.300 0.023 0.000 0.995 404 D CA 1.345 55.363 54.000 0.030 0.000 0.834 404 D CB -0.259 40.554 40.800 0.022 0.000 0.967 404 D HN 0.338 nan 8.370 nan 0.000 0.446 405 N N 0.408 119.116 118.700 0.013 0.000 2.094 405 N HA -0.136 4.604 4.740 -0.000 0.000 0.191 405 N C 2.081 177.582 175.510 -0.015 0.000 1.023 405 N CA 0.758 53.809 53.050 0.002 0.000 0.857 405 N CB -0.163 38.324 38.487 -0.001 0.000 1.013 405 N HN 0.086 nan 8.380 nan 0.000 0.426 406 V N 2.107 121.999 119.914 -0.037 0.000 2.261 406 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 406 V C 2.597 178.678 176.094 -0.023 0.000 1.047 406 V CA 1.509 63.752 62.300 -0.095 0.000 1.015 406 V CB -0.549 31.135 31.823 -0.231 0.000 0.642 406 V HN 0.339 nan 8.190 nan 0.000 0.446 407 K N 0.758 121.190 120.400 0.052 0.000 2.020 407 K HA -0.251 4.069 4.320 -0.000 0.000 0.212 407 K C 1.903 178.528 176.600 0.041 0.000 1.050 407 K CA 2.315 58.650 56.287 0.081 0.000 0.929 407 K CB -0.575 31.977 32.500 0.086 0.000 0.714 407 K HN 0.651 nan 8.250 nan 0.000 0.443 408 T N -1.582 112.991 114.554 0.031 0.000 3.400 408 T HA 0.083 4.433 4.350 -0.000 0.000 0.254 408 T C 1.156 175.872 174.700 0.027 0.000 1.153 408 T CA 0.745 62.862 62.100 0.029 0.000 1.012 408 T CB 0.169 69.052 68.868 0.025 0.000 0.994 408 T HN 0.099 nan 8.240 nan 0.000 0.555 409 S N -0.057 115.655 115.700 0.020 0.000 2.670 409 S HA 0.370 4.840 4.470 -0.000 0.000 0.241 409 S C 0.548 175.179 174.600 0.051 0.000 1.077 409 S CA -0.563 57.653 58.200 0.027 0.000 0.899 409 S CB 0.064 63.261 63.200 -0.004 0.000 0.835 409 S HN 0.448 nan 8.310 nan 0.000 0.481 410 L N 4.784 126.013 121.223 0.009 0.000 2.640 410 L HA 0.080 4.420 4.340 -0.000 0.000 0.280 410 L C -1.971 174.951 176.870 0.087 0.000 1.229 410 L CA -1.004 53.816 54.840 -0.033 0.000 0.919 410 L CB -0.356 41.578 42.059 -0.209 0.000 1.168 410 L HN 0.137 nan 8.230 nan 0.000 0.496 411 P HA -0.021 nan 4.420 nan 0.000 0.267 411 P C 0.694 178.087 177.300 0.155 0.000 1.201 411 P CA -0.204 62.982 63.100 0.143 0.000 0.775 411 P CB 0.399 32.175 31.700 0.128 0.000 0.854 412 T N -0.839 113.778 114.554 0.106 0.000 2.760 412 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 412 T C 0.820 175.580 174.700 0.101 0.000 1.047 412 T CA 1.764 63.919 62.100 0.091 0.000 1.139 412 T CB -0.779 68.127 68.868 0.062 0.000 0.855 412 T HN 0.618 nan 8.240 nan 0.000 0.471 413 D N 0.151 120.613 120.400 0.103 0.000 3.179 413 D HA 0.176 4.816 4.640 -0.000 0.000 0.267 413 D C -0.760 175.598 176.300 0.097 0.000 1.348 413 D CA -0.662 53.383 54.000 0.074 0.000 0.897 413 D CB -0.454 40.364 40.800 0.031 0.000 1.062 413 D HN 0.300 nan 8.370 nan 0.000 0.494 414 F N 2.522 122.482 119.950 0.017 0.000 2.427 414 F HA 0.302 4.829 4.527 -0.000 0.000 0.346 414 F C -1.945 173.863 175.800 0.013 0.000 1.120 414 F CA -2.566 55.449 58.000 0.025 0.000 1.033 414 F CB 1.509 40.553 39.000 0.072 0.000 1.126 414 F HN -0.161 nan 8.300 nan 0.000 0.462 415 P HA -0.079 nan 4.420 nan 0.000 0.247 415 P C 0.027 177.305 177.300 -0.037 0.000 1.147 415 P CA 0.561 63.518 63.100 -0.238 0.000 0.964 415 P CB 0.300 31.781 31.700 -0.365 0.000 0.944 416 E N 2.415 122.644 120.200 0.047 0.000 2.396 416 E HA -0.169 4.181 4.350 -0.000 0.000 0.200 416 E C 1.477 178.089 176.600 0.020 0.000 1.023 416 E CA 0.718 57.162 56.400 0.073 0.000 0.857 416 E CB 0.004 29.736 29.700 0.054 0.000 0.775 416 E HN 0.608 nan 8.360 nan 0.000 0.525 417 N N 0.265 118.956 118.700 -0.014 0.000 2.409 417 N HA -0.080 4.659 4.740 -0.000 0.000 0.179 417 N C 1.801 177.292 175.510 -0.033 0.000 1.032 417 N CA 0.604 53.637 53.050 -0.028 0.000 0.898 417 N CB -0.094 38.369 38.487 -0.039 0.000 0.971 417 N HN 0.032 nan 8.380 nan 0.000 0.441 418 V N 1.389 121.284 119.914 -0.032 0.000 2.302 418 V HA -0.134 3.986 4.120 -0.000 0.000 0.243 418 V C 2.717 178.757 176.094 -0.090 0.000 1.036 418 V CA 0.884 63.167 62.300 -0.028 0.000 1.020 418 V CB -0.435 31.388 31.823 -0.001 0.000 0.657 418 V HN 0.032 nan 8.190 nan 0.000 0.453 419 V N 0.313 120.193 119.914 -0.056 0.000 2.231 419 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 419 V C 2.571 178.566 176.094 -0.166 0.000 1.054 419 V CA 2.850 65.003 62.300 -0.245 0.000 1.015 419 V CB -1.483 30.314 31.823 -0.044 0.000 0.638 419 V HN 0.603 nan 8.190 nan 0.000 0.444 420 T N 0.350 114.864 114.554 -0.068 0.000 2.746 420 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 420 T C 2.075 176.736 174.700 -0.064 0.000 1.039 420 T CA 1.644 63.713 62.100 -0.052 0.000 1.142 420 T CB -0.502 68.346 68.868 -0.032 0.000 0.866 420 T HN 0.589 nan 8.240 nan 0.000 0.444 421 A N 0.977 123.763 122.820 -0.057 0.000 1.902 421 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 421 A C 2.588 180.155 177.584 -0.027 0.000 1.181 421 A CA 1.422 53.429 52.037 -0.050 0.000 0.623 421 A CB -0.976 18.019 19.000 -0.009 0.000 0.818 421 A HN 0.352 nan 8.150 nan 0.000 0.443 422 V N -0.211 119.714 119.914 0.019 0.000 2.244 422 V HA -0.252 3.868 4.120 -0.000 0.000 0.244 422 V C 2.513 178.666 176.094 0.098 0.000 1.042 422 V CA 2.232 64.628 62.300 0.160 0.000 1.006 422 V CB -0.866 30.983 31.823 0.044 0.000 0.641 422 V HN 0.766 nan 8.190 nan 0.000 0.446 423 E N 0.276 120.487 120.200 0.019 0.000 2.070 423 E HA -0.301 4.049 4.350 -0.000 0.000 0.197 423 E C 2.402 178.980 176.600 -0.036 0.000 1.004 423 E CA 1.889 58.309 56.400 0.032 0.000 0.805 423 E CB -0.283 29.432 29.700 0.025 0.000 0.744 423 E HN 0.545 nan 8.360 nan 0.000 0.451 424 S N 0.365 116.017 115.700 -0.079 0.000 2.353 424 S HA -0.204 4.266 4.470 -0.000 0.000 0.222 424 S C 1.752 176.229 174.600 -0.204 0.000 1.035 424 S CA 1.743 59.869 58.200 -0.124 0.000 1.025 424 S CB -0.520 62.604 63.200 -0.127 0.000 0.902 424 S HN 0.382 nan 8.310 nan 0.000 0.440 425 N N 0.496 118.984 118.700 -0.354 0.000 2.381 425 N HA -0.049 4.691 4.740 -0.000 0.000 0.182 425 N C 1.768 177.050 175.510 -0.380 0.000 1.025 425 N CA 1.224 53.900 53.050 -0.623 0.000 0.888 425 N CB -0.187 37.289 38.487 -1.685 0.000 0.965 425 N HN 0.304 nan 8.380 nan 0.000 0.438 426 V N 2.054 121.887 119.914 -0.136 0.000 2.270 426 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 426 V C 2.422 178.463 176.094 -0.087 0.000 1.043 426 V CA 1.298 63.563 62.300 -0.057 0.000 1.014 426 V CB -0.513 31.314 31.823 0.006 0.000 0.645 426 V HN 0.239 nan 8.190 nan 0.000 0.447 427 L N -0.346 120.825 121.223 -0.086 0.000 2.079 427 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 427 L C 2.770 179.612 176.870 -0.048 0.000 1.081 427 L CA 1.729 56.522 54.840 -0.078 0.000 0.752 427 L CB -0.610 41.386 42.059 -0.104 0.000 0.896 427 L HN 0.287 nan 8.230 nan 0.000 0.433 428 R N 0.574 121.006 120.500 -0.114 0.000 2.083 428 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 428 R C 2.268 178.499 176.300 -0.114 0.000 1.137 428 R CA 1.640 57.671 56.100 -0.115 0.000 0.951 428 R CB -0.240 29.948 30.300 -0.187 0.000 0.851 428 R HN 0.335 nan 8.270 nan 0.000 0.434 429 L N -0.622 120.470 121.223 -0.219 0.000 2.072 429 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 429 L C 2.871 179.640 176.870 -0.167 0.000 1.079 429 L CA 1.197 55.818 54.840 -0.364 0.000 0.752 429 L CB -0.984 40.580 42.059 -0.826 0.000 0.906 429 L HN 0.368 nan 8.230 nan 0.000 0.436 430 H N 1.028 119.985 119.070 -0.189 0.000 2.357 430 H HA -0.190 4.366 4.556 -0.000 0.000 0.296 430 H C 2.004 177.357 175.328 0.042 0.000 1.108 430 H CA 1.974 57.992 56.048 -0.049 0.000 1.273 430 H CB -0.274 29.466 29.762 -0.038 0.000 1.367 430 H HN 0.316 nan 8.280 nan 0.000 0.498 431 G N 1.085 110.060 108.800 0.292 0.000 2.505 431 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.220 431 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.220 431 G C 2.019 177.026 174.900 0.179 0.000 1.145 431 G CA 0.846 46.091 45.100 0.242 0.000 0.761 431 G HN 0.417 nan 8.290 nan 0.000 0.571 432 R N -0.410 120.191 120.500 0.168 0.000 2.170 432 R HA 0.009 4.349 4.340 -0.000 0.000 0.242 432 R C 2.445 178.908 176.300 0.272 0.000 1.145 432 R CA 0.803 57.057 56.100 0.257 0.000 0.984 432 R CB -0.309 30.137 30.300 0.243 0.000 0.869 432 R HN 0.384 nan 8.270 nan 0.000 0.455 433 L N -0.304 121.024 121.223 0.176 0.000 2.056 433 L HA -0.096 4.243 4.340 -0.000 0.000 0.202 433 L C 2.622 179.589 176.870 0.161 0.000 1.086 433 L CA 1.173 56.107 54.840 0.157 0.000 0.758 433 L CB -0.753 41.280 42.059 -0.043 0.000 0.912 433 L HN 0.229 nan 8.230 nan 0.000 0.446 434 S N 0.053 115.756 115.700 0.004 0.000 2.413 434 S HA -0.320 4.150 4.470 -0.000 0.000 0.237 434 S C 2.030 176.717 174.600 0.144 0.000 1.044 434 S CA 1.562 59.831 58.200 0.116 0.000 1.024 434 S CB -0.649 62.690 63.200 0.231 0.000 0.829 434 S HN 0.299 nan 8.310 nan 0.000 0.475 435 R N 0.847 121.436 120.500 0.148 0.000 2.193 435 R HA 0.008 4.348 4.340 -0.000 0.000 0.229 435 R C 2.149 178.504 176.300 0.090 0.000 1.110 435 R CA 1.625 57.798 56.100 0.122 0.000 0.988 435 R CB -0.043 30.341 30.300 0.139 0.000 0.871 435 R HN 0.675 nan 8.270 nan 0.000 0.458 436 E N -2.362 117.908 120.200 0.117 0.000 2.364 436 E HA 0.062 4.412 4.350 -0.000 0.000 0.203 436 E C -0.326 176.147 176.600 -0.210 0.000 0.888 436 E CA 0.099 56.483 56.400 -0.026 0.000 0.989 436 E CB 0.452 30.162 29.700 0.016 0.000 0.985 436 E HN 0.099 nan 8.360 nan 0.000 0.499 437 Y N 0.000 120.333 120.300 0.056 0.000 2.660 437 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 437 Y CA 0.000 58.130 58.100 0.049 0.000 1.940 437 Y CB 0.000 38.496 38.460 0.061 0.000 1.050 437 Y HN 0.000 nan 8.280 nan 0.000 0.758