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 2wc3_1_B DATA FIRST_RESID 2 DATA SEQUENCE NVKKFPEGFL WGVATASYQI EGSPLADGAG MSIWHTFSHT PGNVKNGDTG DATA SEQUENCE DVACDHYNRW KEDIEIIEKL GVKAYRFSIS WPRILPEGTG RVNQKGLDFY DATA SEQUENCE NRIIDTLLEK GITPFVTIYH WDLPFALQLK GGWANREIAD WFAEYSRVLF DATA SEQUENCE ENFGDRVKNW ITLNEPWVVA IVGHLYGVHA PGMRDIYVAF RAVHNLLRAH DATA SEQUENCE ARAVKVFRET VKDGKIGIVF NNGYFEPASE KEEDIRAVRF MHQFNNYPLF DATA SEQUENCE LNPIYRGDYP ELVLEFAREY LPENYKDDMS EIQEKIDFVG LNYYSGHLVK DATA SEQUENCE FDPDAPAKVS FVERDLPKTA MGWEIVPEGI YWILKKVKEE YNPPEVYITE DATA SEQUENCE NGAAFDDVVS EDGRVHDQNR IDYLKAHIGQ AWKAIQEGVP LKGYFVWSLL DATA SEQUENCE DNFEWAEGYS KRFGIVYVDY STQKRIVKDS GYWYSNVVKN NGLE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.374 175.510 -0.226 0.000 1.280 2 N CA 0.000 52.951 53.050 -0.165 0.000 0.885 2 N CB 0.000 38.427 38.487 -0.099 0.000 1.341 3 V N 2.557 122.343 119.914 -0.214 0.000 2.488 3 V HA 0.358 4.478 4.120 -0.001 0.000 0.277 3 V C -0.807 175.036 176.094 -0.419 0.000 1.046 3 V CA 0.445 62.608 62.300 -0.230 0.000 0.986 3 V CB 0.697 32.443 31.823 -0.129 0.000 0.989 3 V HN 0.041 nan 8.190 nan 0.000 0.475 4 K N 5.285 125.376 120.400 -0.514 0.000 2.675 4 K HA 0.326 4.645 4.320 -0.001 0.000 0.224 4 K C -0.936 175.452 176.600 -0.353 0.000 1.003 4 K CA -0.611 55.049 56.287 -1.046 0.000 1.034 4 K CB 1.671 33.173 32.500 -1.662 0.000 1.218 4 K HN 0.507 nan 8.250 nan 0.000 0.507 5 K N 1.855 122.261 120.400 0.009 0.000 2.205 5 K HA 0.367 4.686 4.320 -0.001 0.000 0.279 5 K C -0.133 176.671 176.600 0.340 0.000 1.027 5 K CA -0.446 55.965 56.287 0.208 0.000 0.932 5 K CB 0.340 32.928 32.500 0.147 0.000 1.032 5 K HN 0.242 nan 8.250 nan 0.000 0.466 6 F N 2.253 122.299 119.950 0.159 0.000 2.368 6 F HA 0.382 4.909 4.527 -0.001 0.000 0.315 6 F C -1.502 174.314 175.800 0.027 0.000 1.145 6 F CA -2.165 55.840 58.000 0.008 0.000 1.095 6 F CB 0.194 38.984 39.000 -0.351 0.000 1.286 6 F HN 0.400 nan 8.300 nan 0.000 0.530 7 P HA -0.004 nan 4.420 nan 0.000 0.267 7 P C -0.912 176.509 177.300 0.203 0.000 1.200 7 P CA -0.187 62.992 63.100 0.131 0.000 0.772 7 P CB 0.358 32.125 31.700 0.111 0.000 0.855 8 E N 1.710 121.996 120.200 0.144 0.000 2.452 8 E HA 0.233 4.583 4.350 -0.001 0.000 0.261 8 E C 1.302 177.988 176.600 0.143 0.000 0.987 8 E CA 1.360 57.844 56.400 0.139 0.000 0.926 8 E CB -0.673 29.084 29.700 0.094 0.000 0.934 8 E HN 0.712 nan 8.360 nan 0.000 0.452 9 G N 3.644 112.532 108.800 0.146 0.000 2.179 9 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.260 9 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.260 9 G C 0.177 175.136 174.900 0.098 0.000 0.977 9 G CA -0.029 45.138 45.100 0.112 0.000 0.641 9 G HN 0.607 nan 8.290 nan 0.000 0.533 10 F N 0.848 120.787 119.950 -0.020 0.000 2.623 10 F HA 0.399 4.926 4.527 -0.001 0.000 0.383 10 F C 0.689 176.308 175.800 -0.300 0.000 1.077 10 F CA -0.331 57.566 58.000 -0.171 0.000 1.268 10 F CB 0.441 39.324 39.000 -0.195 0.000 1.053 10 F HN 0.079 nan 8.300 nan 0.000 0.571 11 L N 8.239 128.921 121.223 -0.901 0.000 2.282 11 L HA 0.241 4.580 4.340 -0.001 0.000 0.287 11 L C -1.404 175.007 176.870 -0.765 0.000 1.075 11 L CA -0.273 54.205 54.840 -0.604 0.000 0.839 11 L CB -0.254 41.568 42.059 -0.396 0.000 1.219 11 L HN 0.520 nan 8.230 nan 0.000 0.434 12 W N 4.563 125.699 121.300 -0.273 0.000 2.322 12 W HA 0.631 5.291 4.660 -0.000 0.000 0.307 12 W C 0.773 177.104 176.519 -0.314 0.000 1.220 12 W CA -0.163 57.056 57.345 -0.208 0.000 1.210 12 W CB 1.391 30.742 29.460 -0.182 0.000 1.223 12 W HN 0.679 nan 8.180 nan 0.000 0.511 13 G N 0.902 109.569 108.800 -0.221 0.000 3.022 13 G HA2 0.758 4.717 3.960 -0.001 0.000 0.284 13 G HA3 0.758 4.717 3.960 -0.001 0.000 0.284 13 G C -1.352 173.690 174.900 0.238 0.000 1.375 13 G CA -0.895 44.086 45.100 -0.198 0.000 0.902 13 G HN 0.621 nan 8.290 nan 0.000 0.538 14 V N -3.384 116.774 119.914 0.407 0.000 3.007 14 V HA 0.958 5.078 4.120 -0.001 0.000 0.311 14 V C -0.158 176.203 176.094 0.445 0.000 1.120 14 V CA -0.816 61.704 62.300 0.367 0.000 0.980 14 V CB 1.211 33.187 31.823 0.255 0.000 1.033 14 V HN 1.798 nan 8.190 nan 0.000 0.429 15 A N 2.003 124.964 122.820 0.236 0.000 2.401 15 A HA 1.040 5.360 4.320 -0.001 0.000 0.310 15 A C -0.072 177.396 177.584 -0.192 0.000 1.075 15 A CA -0.027 52.092 52.037 0.136 0.000 0.746 15 A CB 1.949 21.111 19.000 0.271 0.000 1.277 15 A HN 1.842 nan 8.150 nan 0.000 0.425 16 T N -1.771 112.709 114.554 -0.124 0.000 2.838 16 T HA 0.894 5.243 4.350 -0.001 0.000 0.292 16 T C -0.362 174.339 174.700 0.001 0.000 1.113 16 T CA -0.172 61.757 62.100 -0.285 0.000 1.008 16 T CB 1.625 70.413 68.868 -0.134 0.000 1.259 16 T HN 2.095 nan 8.240 nan 0.000 0.520 17 A N 0.437 123.241 122.820 -0.027 0.000 2.454 17 A HA 0.739 5.058 4.320 -0.001 0.000 0.302 17 A C 1.169 178.726 177.584 -0.045 0.000 1.079 17 A CA -0.157 51.757 52.037 -0.205 0.000 0.731 17 A CB 1.434 19.905 19.000 -0.882 0.000 1.299 17 A HN 1.363 nan 8.150 nan 0.000 0.413 18 S N 0.752 116.507 115.700 0.090 0.000 2.348 18 S HA -0.239 4.230 4.470 -0.001 0.000 0.221 18 S C 1.708 176.417 174.600 0.182 0.000 1.033 18 S CA 1.984 60.334 58.200 0.250 0.000 1.010 18 S CB -0.886 62.553 63.200 0.399 0.000 0.891 18 S HN 0.908 nan 8.310 nan 0.000 0.442 19 Y N 2.621 122.966 120.300 0.076 0.000 2.333 19 Y HA -0.058 4.492 4.550 -0.001 0.000 0.290 19 Y C 2.597 178.409 175.900 -0.146 0.000 1.144 19 Y CA 1.680 59.789 58.100 0.015 0.000 1.228 19 Y CB -0.393 38.131 38.460 0.107 0.000 0.985 19 Y HN 0.391 nan 8.280 nan 0.000 0.542 20 Q N -0.594 119.083 119.800 -0.206 0.000 2.245 20 Q HA -0.021 4.318 4.340 -0.001 0.000 0.201 20 Q C 2.005 177.941 176.000 -0.107 0.000 0.955 20 Q CA 1.636 57.280 55.803 -0.265 0.000 0.870 20 Q CB 0.112 28.606 28.738 -0.408 0.000 0.945 20 Q HN 0.746 nan 8.270 nan 0.000 0.461 21 I N -3.754 116.773 120.570 -0.072 0.000 4.032 21 I HA 0.140 4.310 4.170 -0.001 0.000 0.313 21 I C 1.571 177.741 176.117 0.088 0.000 1.272 21 I CA 0.142 61.444 61.300 0.002 0.000 1.307 21 I CB 0.149 38.104 38.000 -0.075 0.000 1.155 21 I HN -0.111 nan 8.210 nan 0.000 0.431 22 E N 2.328 122.584 120.200 0.093 0.000 2.047 22 E HA 0.142 4.492 4.350 -0.001 0.000 0.191 22 E C 1.397 178.039 176.600 0.071 0.000 0.987 22 E CA 1.035 57.552 56.400 0.194 0.000 0.799 22 E CB -0.289 29.530 29.700 0.197 0.000 0.752 22 E HN 0.657 nan 8.360 nan 0.000 0.449 23 G N 0.413 109.155 108.800 -0.096 0.000 2.752 23 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.234 23 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.234 23 G C 0.110 174.902 174.900 -0.179 0.000 1.367 23 G CA -0.188 44.835 45.100 -0.129 0.000 0.879 23 G HN 0.318 nan 8.290 nan 0.000 0.563 24 S N -0.117 115.475 115.700 -0.180 0.000 3.477 24 S HA -0.171 4.299 4.470 -0.001 0.000 0.371 24 S C -0.347 173.995 174.600 -0.429 0.000 0.965 24 S CA 1.390 59.397 58.200 -0.321 0.000 1.239 24 S CB -0.781 62.138 63.200 -0.468 0.000 0.918 24 S HN 0.967 nan 8.310 nan 0.000 0.498 25 P HA -0.069 nan 4.420 nan 0.000 0.219 25 P C 0.851 178.018 177.300 -0.222 0.000 1.146 25 P CA 1.051 64.057 63.100 -0.157 0.000 0.808 25 P CB -0.010 31.697 31.700 0.010 0.000 0.779 26 L N -1.884 119.182 121.223 -0.261 0.000 2.857 26 L HA 0.372 4.711 4.340 -0.001 0.000 0.249 26 L C 1.061 177.806 176.870 -0.208 0.000 1.172 26 L CA -0.687 54.014 54.840 -0.231 0.000 0.980 26 L CB -0.229 41.689 42.059 -0.236 0.000 1.299 26 L HN -0.191 nan 8.230 nan 0.000 0.535 27 A N 0.118 122.750 122.820 -0.313 0.000 2.520 27 A HA 0.076 4.396 4.320 -0.001 0.000 0.235 27 A C 0.614 178.111 177.584 -0.145 0.000 1.065 27 A CA 0.094 51.964 52.037 -0.277 0.000 0.764 27 A CB -0.047 18.604 19.000 -0.583 0.000 1.002 27 A HN 0.542 nan 8.150 nan 0.000 0.502 28 D N 0.543 120.919 120.400 -0.040 0.000 2.708 28 D HA -0.205 4.435 4.640 -0.001 0.000 0.236 28 D C 1.032 177.339 176.300 0.012 0.000 1.146 28 D CA 2.352 56.364 54.000 0.020 0.000 0.662 28 D CB -1.484 39.368 40.800 0.088 0.000 1.059 28 D HN 1.942 nan 8.370 nan 0.000 0.428 29 G N -1.323 107.468 108.800 -0.014 0.000 2.179 29 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.260 29 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.260 29 G C 0.585 175.480 174.900 -0.008 0.000 0.977 29 G CA 0.722 45.818 45.100 -0.007 0.000 0.641 29 G HN 1.294 nan 8.290 nan 0.000 0.533 30 A N 0.335 123.140 122.820 -0.025 0.000 2.531 30 A HA 0.577 4.897 4.320 -0.001 0.000 0.236 30 A C 1.309 178.875 177.584 -0.030 0.000 1.062 30 A CA 1.169 53.199 52.037 -0.011 0.000 0.760 30 A CB 0.231 19.203 19.000 -0.047 0.000 0.995 30 A HN 1.840 nan 8.150 nan 0.000 0.501 31 G N 1.056 109.854 108.800 -0.004 0.000 2.539 31 G HA2 0.469 4.429 3.960 -0.001 0.000 0.258 31 G HA3 0.469 4.429 3.960 -0.001 0.000 0.258 31 G C 0.263 175.144 174.900 -0.031 0.000 1.202 31 G CA -0.846 44.242 45.100 -0.020 0.000 0.851 31 G HN 0.772 nan 8.290 nan 0.000 0.556 32 M N 1.073 120.645 119.600 -0.046 0.000 2.249 32 M HA 0.151 4.630 4.480 -0.001 0.000 0.340 32 M C 1.010 177.368 176.300 0.096 0.000 1.166 32 M CA 0.103 55.375 55.300 -0.047 0.000 1.115 32 M CB 0.734 33.273 32.600 -0.102 0.000 1.606 32 M HN 0.625 nan 8.290 nan 0.000 0.448 33 S N 2.678 118.478 115.700 0.167 0.000 2.690 33 S HA 0.440 4.909 4.470 -0.001 0.000 0.291 33 S C 0.957 175.715 174.600 0.264 0.000 1.138 33 S CA -1.032 57.305 58.200 0.229 0.000 1.013 33 S CB 0.833 64.200 63.200 0.278 0.000 1.053 33 S HN 0.804 nan 8.310 nan 0.000 0.539 34 I N -2.659 118.064 120.570 0.255 0.000 2.614 34 I HA 0.049 4.219 4.170 -0.001 0.000 0.258 34 I C 1.477 177.627 176.117 0.054 0.000 1.189 34 I CA 0.855 62.277 61.300 0.203 0.000 1.462 34 I CB -0.350 37.709 38.000 0.098 0.000 1.092 34 I HN 0.639 nan 8.210 nan 0.000 0.442 35 W N 0.924 122.228 121.300 0.008 0.000 2.518 35 W HA -0.039 4.621 4.660 -0.001 0.000 0.273 35 W C 2.616 179.056 176.519 -0.131 0.000 1.247 35 W CA 1.263 58.503 57.345 -0.174 0.000 1.288 35 W CB -0.291 28.797 29.460 -0.621 0.000 1.107 35 W HN 0.271 nan 8.180 nan 0.000 0.586 36 H N -0.046 119.105 119.070 0.135 0.000 2.321 36 H HA -0.186 4.370 4.556 -0.001 0.000 0.300 36 H C 2.385 177.845 175.328 0.222 0.000 1.087 36 H CA 2.974 59.192 56.048 0.284 0.000 1.319 36 H CB -0.327 29.565 29.762 0.216 0.000 1.379 36 H HN 0.003 nan 8.280 nan 0.000 0.501 37 T N -2.337 112.257 114.554 0.068 0.000 2.896 37 T HA -0.148 4.202 4.350 -0.001 0.000 0.263 37 T C 1.996 176.713 174.700 0.028 0.000 1.050 37 T CA 0.964 63.025 62.100 -0.066 0.000 1.140 37 T CB -0.766 67.950 68.868 -0.253 0.000 0.877 37 T HN 0.275 nan 8.240 nan 0.000 0.457 38 F N 3.387 123.266 119.950 -0.118 0.000 2.102 38 F HA -0.066 4.460 4.527 -0.001 0.000 0.298 38 F C 2.708 178.454 175.800 -0.091 0.000 1.105 38 F CA 1.623 59.507 58.000 -0.193 0.000 1.239 38 F CB -0.519 38.170 39.000 -0.518 0.000 0.991 38 F HN 0.325 nan 8.300 nan 0.000 0.474 39 S N -1.524 114.230 115.700 0.091 0.000 2.428 39 S HA -0.169 4.301 4.470 -0.001 0.000 0.230 39 S C 1.774 176.272 174.600 -0.170 0.000 1.014 39 S CA 1.028 59.260 58.200 0.053 0.000 0.957 39 S CB -0.954 62.444 63.200 0.329 0.000 0.784 39 S HN 0.521 nan 8.310 nan 0.000 0.499 40 H N 1.491 120.489 119.070 -0.120 0.000 2.543 40 H HA 0.213 4.768 4.556 -0.001 0.000 0.269 40 H C -0.178 175.066 175.328 -0.141 0.000 1.005 40 H CA 0.622 56.577 56.048 -0.156 0.000 1.146 40 H CB -0.162 29.444 29.762 -0.260 0.000 1.353 40 H HN 0.382 nan 8.280 nan 0.000 0.595 41 T N 3.649 118.144 114.554 -0.097 0.000 2.728 41 T HA 0.200 4.549 4.350 -0.001 0.000 0.296 41 T C -2.300 172.308 174.700 -0.154 0.000 0.940 41 T CA -1.410 60.615 62.100 -0.125 0.000 1.013 41 T CB 1.606 70.371 68.868 -0.172 0.000 0.912 41 T HN 0.067 nan 8.240 nan 0.000 0.484 42 P HA 0.205 nan 4.420 nan 0.000 0.264 42 P C 1.128 178.368 177.300 -0.099 0.000 1.183 42 P CA 0.902 63.956 63.100 -0.076 0.000 0.763 42 P CB 0.321 31.995 31.700 -0.043 0.000 0.807 43 G N 2.748 111.497 108.800 -0.085 0.000 2.234 43 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.235 43 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.235 43 G C 1.193 176.024 174.900 -0.116 0.000 0.997 43 G CA 0.078 45.131 45.100 -0.078 0.000 0.623 43 G HN 0.486 nan 8.290 nan 0.000 0.514 44 N N -0.199 118.363 118.700 -0.230 0.000 2.395 44 N HA 0.233 4.973 4.740 -0.001 0.000 0.175 44 N C 0.547 175.976 175.510 -0.135 0.000 1.029 44 N CA 1.296 54.115 53.050 -0.385 0.000 0.897 44 N CB 0.490 38.289 38.487 -1.146 0.000 0.991 44 N HN 0.425 nan 8.380 nan 0.000 0.441 45 V N 1.023 120.914 119.914 -0.040 0.000 2.656 45 V HA 0.201 4.320 4.120 -0.001 0.000 0.307 45 V C 0.184 176.320 176.094 0.071 0.000 1.051 45 V CA -1.330 61.034 62.300 0.108 0.000 0.893 45 V CB 2.622 34.584 31.823 0.232 0.000 0.999 45 V HN -0.033 nan 8.190 nan 0.000 0.426 46 K N 3.816 124.260 120.400 0.074 0.000 2.530 46 K HA -0.050 4.269 4.320 -0.001 0.000 0.280 46 K C 0.855 177.486 176.600 0.052 0.000 1.004 46 K CA 0.810 57.128 56.287 0.051 0.000 1.071 46 K CB -0.025 32.500 32.500 0.043 0.000 0.876 46 K HN 0.790 nan 8.250 nan 0.000 0.487 47 N N 2.261 120.987 118.700 0.045 0.000 2.863 47 N HA -0.192 4.547 4.740 -0.001 0.000 0.245 47 N C 0.417 175.956 175.510 0.048 0.000 1.001 47 N CA 1.350 54.430 53.050 0.049 0.000 0.901 47 N CB -1.545 36.980 38.487 0.063 0.000 1.124 47 N HN 1.005 nan 8.380 nan 0.000 0.582 48 G N 0.074 108.898 108.800 0.040 0.000 2.198 48 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.260 48 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.260 48 G C -0.350 174.576 174.900 0.044 0.000 1.025 48 G CA 0.596 45.710 45.100 0.024 0.000 0.769 48 G HN 0.511 nan 8.290 nan 0.000 0.507 49 D N 0.465 120.928 120.400 0.106 0.000 2.341 49 D HA 0.570 5.209 4.640 -0.001 0.000 0.245 49 D C 1.103 177.508 176.300 0.175 0.000 1.106 49 D CA 1.126 55.233 54.000 0.178 0.000 0.905 49 D CB 1.399 42.325 40.800 0.210 0.000 1.202 49 D HN 0.543 nan 8.370 nan 0.000 0.426 50 T N -2.832 111.725 114.554 0.005 0.000 2.864 50 T HA 0.587 4.937 4.350 -0.001 0.000 0.289 50 T C 0.810 175.137 174.700 -0.622 0.000 1.082 50 T CA -0.944 60.986 62.100 -0.284 0.000 1.009 50 T CB 1.533 70.136 68.868 -0.442 0.000 1.234 50 T HN 0.179 nan 8.240 nan 0.000 0.526 51 G N -0.200 108.116 108.800 -0.807 0.000 3.383 51 G HA2 0.188 4.147 3.960 -0.001 0.000 0.251 51 G HA3 0.188 4.147 3.960 -0.001 0.000 0.251 51 G C 0.489 175.091 174.900 -0.497 0.000 1.203 51 G CA -0.214 44.264 45.100 -1.037 0.000 0.852 51 G HN 0.728 nan 8.290 nan 0.000 0.531 52 D N 0.243 120.537 120.400 -0.178 0.000 2.133 52 D HA -0.119 4.521 4.640 -0.001 0.000 0.195 52 D C 2.426 178.684 176.300 -0.070 0.000 0.997 52 D CA 1.060 55.050 54.000 -0.016 0.000 0.840 52 D CB 0.292 41.140 40.800 0.080 0.000 0.947 52 D HN 0.279 nan 8.370 nan 0.000 0.452 53 V N -0.593 119.269 119.914 -0.086 0.000 2.854 53 V HA 0.356 4.476 4.120 -0.001 0.000 0.236 53 V C 1.378 177.429 176.094 -0.072 0.000 1.157 53 V CA 0.657 62.914 62.300 -0.072 0.000 1.187 53 V CB -0.310 31.466 31.823 -0.080 0.000 0.949 53 V HN 0.336 nan 8.190 nan 0.000 0.488 54 A N 0.134 122.901 122.820 -0.087 0.000 5.391 54 A HA -0.376 3.944 4.320 -0.001 0.000 0.315 54 A C 1.383 178.995 177.584 0.047 0.000 1.874 54 A CA 1.834 53.878 52.037 0.012 0.000 0.714 54 A CB -2.039 16.957 19.000 -0.007 0.000 1.335 54 A HN 0.684 nan 8.150 nan 0.000 0.382 55 C N -0.077 119.300 119.300 0.128 0.000 2.754 55 C HA 0.465 4.925 4.460 -0.001 0.000 0.276 55 C C 1.039 176.104 174.990 0.125 0.000 1.264 55 C CA 0.947 60.056 59.018 0.151 0.000 1.700 55 C CB -1.065 26.757 27.740 0.137 0.000 1.885 55 C HN 1.019 nan 8.230 nan 0.000 0.607 56 D N 0.308 120.771 120.400 0.105 0.000 2.882 56 D HA -0.267 4.372 4.640 -0.001 0.000 0.229 56 D C 0.713 177.123 176.300 0.183 0.000 1.167 56 D CA 1.102 55.169 54.000 0.112 0.000 0.759 56 D CB -1.514 39.325 40.800 0.066 0.000 1.088 56 D HN 0.751 nan 8.370 nan 0.000 0.425 57 H N -1.561 117.594 119.070 0.142 0.000 2.489 57 H HA -0.116 4.439 4.556 -0.001 0.000 0.293 57 H C 1.687 177.247 175.328 0.387 0.000 1.066 57 H CA 1.956 58.136 56.048 0.220 0.000 1.305 57 H CB -0.181 29.709 29.762 0.214 0.000 1.386 57 H HN 0.460 nan 8.280 nan 0.000 0.551 58 Y N 0.446 120.849 120.300 0.171 0.000 2.274 58 Y HA -0.184 4.366 4.550 -0.001 0.000 0.290 58 Y C 1.630 177.661 175.900 0.217 0.000 1.145 58 Y CA 1.777 59.885 58.100 0.013 0.000 1.203 58 Y CB -0.025 38.283 38.460 -0.254 0.000 0.984 58 Y HN 0.334 nan 8.280 nan 0.000 0.533 59 N N -0.578 118.240 118.700 0.198 0.000 2.415 59 N HA 0.049 4.789 4.740 -0.001 0.000 0.174 59 N C 1.067 176.572 175.510 -0.009 0.000 1.048 59 N CA 0.550 53.668 53.050 0.113 0.000 0.895 59 N CB 0.063 38.598 38.487 0.080 0.000 1.036 59 N HN 0.364 nan 8.380 nan 0.000 0.449 60 R N 0.726 121.202 120.500 -0.040 0.000 2.432 60 R HA 0.121 4.461 4.340 -0.001 0.000 0.260 60 R C 1.670 177.763 176.300 -0.345 0.000 0.935 60 R CA -0.291 55.691 56.100 -0.195 0.000 1.080 60 R CB -0.056 30.202 30.300 -0.070 0.000 1.155 60 R HN 0.338 nan 8.270 nan 0.000 0.531 61 W N 1.805 122.831 121.300 -0.457 0.000 2.290 61 W HA -0.296 4.364 4.660 -0.000 0.000 0.311 61 W C 1.203 177.534 176.519 -0.314 0.000 1.238 61 W CA 1.249 58.163 57.345 -0.717 0.000 1.255 61 W CB -0.766 28.241 29.460 -0.755 0.000 1.145 61 W HN 0.036 nan 8.180 nan 0.000 0.506 62 K N 1.002 120.629 120.400 -1.287 0.000 2.025 62 K HA -0.205 4.115 4.320 -0.001 0.000 0.207 62 K C 1.961 178.274 176.600 -0.478 0.000 1.049 62 K CA 2.176 57.851 56.287 -1.020 0.000 0.933 62 K CB -0.110 31.494 32.500 -1.493 0.000 0.714 62 K HN -0.076 nan 8.250 nan 0.000 0.438 63 E N 0.951 120.888 120.200 -0.438 0.000 2.152 63 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 63 E C 1.542 178.040 176.600 -0.170 0.000 0.983 63 E CA 1.167 57.413 56.400 -0.257 0.000 0.818 63 E CB -0.075 29.492 29.700 -0.221 0.000 0.758 63 E HN 0.347 nan 8.360 nan 0.000 0.467 64 D N 0.134 120.455 120.400 -0.132 0.000 2.144 64 D HA -0.087 4.553 4.640 -0.001 0.000 0.200 64 D C 1.909 178.138 176.300 -0.117 0.000 0.978 64 D CA 0.727 54.691 54.000 -0.060 0.000 0.833 64 D CB -0.097 40.767 40.800 0.107 0.000 0.961 64 D HN 0.220 nan 8.370 nan 0.000 0.470 65 I N 1.114 121.608 120.570 -0.126 0.000 2.286 65 I HA -0.217 3.953 4.170 -0.001 0.000 0.248 65 I C 2.084 178.120 176.117 -0.135 0.000 1.115 65 I CA 1.031 62.234 61.300 -0.162 0.000 1.392 65 I CB -0.180 37.765 38.000 -0.091 0.000 1.065 65 I HN -0.039 nan 8.210 nan 0.000 0.418 66 E N 0.780 120.902 120.200 -0.130 0.000 2.204 66 E HA -0.190 4.160 4.350 -0.001 0.000 0.195 66 E C 2.204 178.748 176.600 -0.093 0.000 0.990 66 E CA 1.027 57.364 56.400 -0.106 0.000 0.821 66 E CB -0.035 29.596 29.700 -0.115 0.000 0.750 66 E HN 0.535 nan 8.360 nan 0.000 0.477 67 I N 0.670 121.178 120.570 -0.104 0.000 2.315 67 I HA -0.245 3.925 4.170 -0.001 0.000 0.248 67 I C 2.152 178.217 176.117 -0.087 0.000 1.117 67 I CA 0.903 62.147 61.300 -0.094 0.000 1.404 67 I CB -0.146 37.795 38.000 -0.099 0.000 1.071 67 I HN 0.104 nan 8.210 nan 0.000 0.419 68 I N 0.520 121.026 120.570 -0.106 0.000 2.226 68 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 68 I C 2.625 178.710 176.117 -0.052 0.000 1.100 68 I CA 1.485 62.736 61.300 -0.082 0.000 1.374 68 I CB -0.487 37.433 38.000 -0.134 0.000 1.057 68 I HN 0.286 nan 8.210 nan 0.000 0.413 69 E N 1.757 121.922 120.200 -0.057 0.000 2.031 69 E HA -0.308 4.041 4.350 -0.001 0.000 0.193 69 E C 2.261 178.840 176.600 -0.036 0.000 0.994 69 E CA 1.526 57.903 56.400 -0.039 0.000 0.800 69 E CB -0.053 29.622 29.700 -0.042 0.000 0.752 69 E HN 0.353 nan 8.360 nan 0.000 0.447 70 K N 0.453 120.828 120.400 -0.041 0.000 2.211 70 K HA -0.106 4.214 4.320 -0.001 0.000 0.203 70 K C 2.052 178.637 176.600 -0.025 0.000 1.050 70 K CA 0.796 57.066 56.287 -0.028 0.000 0.945 70 K CB -0.014 32.469 32.500 -0.027 0.000 0.732 70 K HN 0.222 nan 8.250 nan 0.000 0.451 71 L N -0.215 120.984 121.223 -0.040 0.000 2.492 71 L HA 0.105 4.445 4.340 -0.001 0.000 0.223 71 L C 1.174 178.007 176.870 -0.062 0.000 1.132 71 L CA 0.575 55.389 54.840 -0.044 0.000 0.850 71 L CB -0.072 41.963 42.059 -0.040 0.000 0.966 71 L HN 0.531 nan 8.230 nan 0.000 0.454 72 G N 0.465 109.234 108.800 -0.051 0.000 2.147 72 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.244 72 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.244 72 G C 0.226 175.086 174.900 -0.066 0.000 1.005 72 G CA 0.086 45.151 45.100 -0.059 0.000 0.713 72 G HN 0.112 nan 8.290 nan 0.000 0.515 73 V N 1.012 120.900 119.914 -0.042 0.000 2.637 73 V HA 0.201 4.320 4.120 -0.001 0.000 0.296 73 V C 1.612 177.726 176.094 0.033 0.000 1.046 73 V CA 0.404 62.698 62.300 -0.010 0.000 1.066 73 V CB 1.426 33.292 31.823 0.071 0.000 0.968 73 V HN 0.306 nan 8.190 nan 0.000 0.483 74 K N 3.040 123.470 120.400 0.049 0.000 2.262 74 K HA 0.303 4.622 4.320 -0.001 0.000 0.200 74 K C 0.478 177.128 176.600 0.083 0.000 1.049 74 K CA 0.795 57.119 56.287 0.061 0.000 0.979 74 K CB 0.481 33.021 32.500 0.066 0.000 0.773 74 K HN 0.723 nan 8.250 nan 0.000 0.474 75 A N 0.717 123.585 122.820 0.080 0.000 2.475 75 A HA 0.537 4.856 4.320 -0.001 0.000 0.301 75 A C -1.947 175.860 177.584 0.372 0.000 1.059 75 A CA -0.623 51.517 52.037 0.172 0.000 0.710 75 A CB 1.299 20.298 19.000 -0.002 0.000 1.288 75 A HN 0.146 nan 8.150 nan 0.000 0.408 76 Y N 1.568 122.061 120.300 0.321 0.000 2.326 76 Y HA 0.580 5.129 4.550 -0.001 0.000 0.329 76 Y C -0.073 176.077 175.900 0.416 0.000 0.973 76 Y CA -0.982 57.323 58.100 0.342 0.000 1.162 76 Y CB 1.272 39.874 38.460 0.237 0.000 1.147 76 Y HN 0.773 nan 8.280 nan 0.000 0.456 77 R N 7.372 127.924 120.500 0.087 0.000 2.229 77 R HA 0.555 4.895 4.340 -0.001 0.000 0.328 77 R C -1.741 174.307 176.300 -0.419 0.000 1.009 77 R CA -0.270 55.670 56.100 -0.268 0.000 0.864 77 R CB 0.253 30.193 30.300 -0.600 0.000 1.085 77 R HN 0.554 nan 8.270 nan 0.000 0.453 78 F N 0.880 120.471 119.950 -0.597 0.000 2.643 78 F HA 0.610 5.136 4.527 -0.001 0.000 0.314 78 F C -1.005 174.658 175.800 -0.229 0.000 1.096 78 F CA -1.189 56.513 58.000 -0.498 0.000 0.953 78 F CB 1.335 39.941 39.000 -0.656 0.000 1.345 78 F HN 0.420 nan 8.300 nan 0.000 0.468 79 S N 1.354 117.040 115.700 -0.023 0.000 2.621 79 S HA 0.821 5.291 4.470 -0.001 0.000 0.302 79 S C -0.959 173.673 174.600 0.052 0.000 1.093 79 S CA -0.707 57.466 58.200 -0.045 0.000 1.017 79 S CB 1.464 64.722 63.200 0.096 0.000 1.077 79 S HN 0.719 nan 8.310 nan 0.000 0.517 80 I N 2.041 122.578 120.570 -0.055 0.000 2.377 80 I HA 0.310 4.480 4.170 -0.001 0.000 0.293 80 I C 0.307 176.565 176.117 0.234 0.000 0.987 80 I CA -0.554 60.614 61.300 -0.219 0.000 1.185 80 I CB 2.017 39.779 38.000 -0.396 0.000 1.341 80 I HN 0.753 nan 8.210 nan 0.000 0.455 81 S N 6.276 122.231 115.700 0.425 0.000 2.430 81 S HA -0.009 4.460 4.470 -0.001 0.000 0.282 81 S C 0.873 175.760 174.600 0.479 0.000 1.186 81 S CA -0.318 58.173 58.200 0.486 0.000 1.060 81 S CB 0.194 63.693 63.200 0.498 0.000 0.966 81 S HN 0.691 nan 8.310 nan 0.000 0.501 82 W N 7.505 128.894 121.300 0.148 0.000 2.302 82 W HA -0.058 4.602 4.660 -0.001 0.000 0.320 82 W C -1.351 175.111 176.519 -0.096 0.000 1.241 82 W CA 1.452 58.626 57.345 -0.285 0.000 1.264 82 W CB -1.733 27.439 29.460 -0.479 0.000 1.154 82 W HN 0.629 nan 8.180 nan 0.000 0.483 83 P HA -0.091 nan 4.420 nan 0.000 0.237 83 P C 1.397 178.803 177.300 0.177 0.000 1.178 83 P CA 1.347 64.528 63.100 0.136 0.000 0.766 83 P CB -0.290 31.450 31.700 0.067 0.000 0.876 84 R N -0.649 120.010 120.500 0.265 0.000 2.115 84 R HA 0.017 4.356 4.340 -0.001 0.000 0.226 84 R C 1.978 178.459 176.300 0.302 0.000 1.100 84 R CA 0.900 57.161 56.100 0.267 0.000 0.980 84 R CB -0.289 30.239 30.300 0.381 0.000 0.875 84 R HN 0.219 nan 8.270 nan 0.000 0.445 85 I N 0.322 121.109 120.570 0.361 0.000 2.512 85 I HA -0.001 4.168 4.170 -0.001 0.000 0.247 85 I C 0.910 177.184 176.117 0.262 0.000 1.094 85 I CA 0.883 62.395 61.300 0.354 0.000 1.427 85 I CB -0.338 37.932 38.000 0.449 0.000 1.149 85 I HN 0.007 nan 8.210 nan 0.000 0.438 86 L N 1.958 123.349 121.223 0.279 0.000 2.337 86 L HA 0.270 4.610 4.340 -0.001 0.000 0.269 86 L C -1.753 175.182 176.870 0.109 0.000 1.018 86 L CA -1.226 53.737 54.840 0.205 0.000 0.876 86 L CB 1.574 43.808 42.059 0.292 0.000 1.236 86 L HN -0.116 nan 8.230 nan 0.000 0.436 87 P HA -0.128 nan 4.420 nan 0.000 0.218 87 P C 0.786 178.060 177.300 -0.043 0.000 1.149 87 P CA 1.118 64.228 63.100 0.017 0.000 0.817 87 P CB 0.351 32.062 31.700 0.018 0.000 0.785 88 E N -1.724 118.443 120.200 -0.056 0.000 2.465 88 E HA 0.169 4.519 4.350 -0.001 0.000 0.191 88 E C 1.335 177.805 176.600 -0.218 0.000 1.053 88 E CA 0.339 56.667 56.400 -0.120 0.000 0.869 88 E CB -0.316 29.328 29.700 -0.093 0.000 0.977 88 E HN 0.136 nan 8.360 nan 0.000 0.483 89 G N 1.290 109.959 108.800 -0.218 0.000 2.640 89 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.226 89 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.226 89 G C 0.710 175.616 174.900 0.010 0.000 1.222 89 G CA 0.755 45.647 45.100 -0.347 0.000 0.729 89 G HN 0.433 nan 8.290 nan 0.000 0.516 90 T N -2.913 111.599 114.554 -0.069 0.000 2.804 90 T HA 0.861 5.210 4.350 -0.001 0.000 0.290 90 T C 1.240 175.949 174.700 0.016 0.000 1.099 90 T CA 0.828 62.953 62.100 0.041 0.000 1.011 90 T CB 1.807 70.674 68.868 -0.001 0.000 1.291 90 T HN 2.373 nan 8.240 nan 0.000 0.523 91 G N 1.094 109.919 108.800 0.041 0.000 2.603 91 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.245 91 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.245 91 G C -0.191 174.732 174.900 0.038 0.000 1.195 91 G CA -0.093 45.022 45.100 0.026 0.000 0.953 91 G HN 0.919 nan 8.290 nan 0.000 0.566 92 R N 0.292 120.810 120.500 0.030 0.000 2.489 92 R HA 0.441 4.780 4.340 -0.001 0.000 0.287 92 R C 0.068 176.402 176.300 0.056 0.000 1.053 92 R CA -0.119 56.003 56.100 0.035 0.000 1.036 92 R CB 0.422 30.738 30.300 0.026 0.000 0.966 92 R HN 0.429 nan 8.270 nan 0.000 0.432 93 V N 4.516 124.465 119.914 0.058 0.000 2.465 93 V HA 0.044 4.163 4.120 -0.001 0.000 0.279 93 V C 0.295 176.439 176.094 0.082 0.000 1.045 93 V CA -0.636 61.711 62.300 0.078 0.000 0.938 93 V CB 1.325 33.183 31.823 0.059 0.000 0.986 93 V HN 0.692 nan 8.190 nan 0.000 0.467 94 N N 3.387 122.154 118.700 0.112 0.000 2.482 94 N HA 0.098 4.837 4.740 -0.001 0.000 0.242 94 N C 0.888 176.476 175.510 0.130 0.000 1.100 94 N CA -0.101 53.017 53.050 0.113 0.000 0.946 94 N CB 1.176 39.739 38.487 0.127 0.000 1.227 94 N HN 0.668 nan 8.380 nan 0.000 0.508 95 Q N 3.693 123.553 119.800 0.100 0.000 2.096 95 Q HA -0.190 4.150 4.340 -0.001 0.000 0.208 95 Q C 0.997 177.074 176.000 0.128 0.000 0.993 95 Q CA 1.905 57.767 55.803 0.100 0.000 0.862 95 Q CB 0.108 28.889 28.738 0.071 0.000 0.915 95 Q HN 0.535 nan 8.270 nan 0.000 0.416 96 K N -1.047 119.425 120.400 0.121 0.000 2.147 96 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 96 K C 1.976 178.688 176.600 0.187 0.000 1.049 96 K CA 1.061 57.426 56.287 0.131 0.000 0.936 96 K CB -0.430 32.137 32.500 0.113 0.000 0.722 96 K HN 0.431 nan 8.250 nan 0.000 0.446 97 G N 1.814 110.746 108.800 0.220 0.000 2.421 97 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.216 97 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.216 97 G C 1.589 176.752 174.900 0.438 0.000 1.171 97 G CA 0.421 45.715 45.100 0.323 0.000 0.775 97 G HN 0.105 nan 8.290 nan 0.000 0.543 98 L N 0.580 122.034 121.223 0.385 0.000 2.042 98 L HA -0.083 4.257 4.340 -0.001 0.000 0.210 98 L C 2.538 179.644 176.870 0.394 0.000 1.076 98 L CA 1.233 56.354 54.840 0.468 0.000 0.749 98 L CB -0.447 41.755 42.059 0.238 0.000 0.893 98 L HN 0.119 nan 8.230 nan 0.000 0.432 99 D N -0.123 120.414 120.400 0.229 0.000 2.117 99 D HA -0.222 4.418 4.640 -0.001 0.000 0.197 99 D C 1.907 178.215 176.300 0.014 0.000 0.987 99 D CA 1.189 55.260 54.000 0.118 0.000 0.829 99 D CB -0.300 40.544 40.800 0.073 0.000 0.961 99 D HN 0.223 nan 8.370 nan 0.000 0.460 100 F N 0.772 120.622 119.950 -0.167 0.000 2.126 100 F HA -0.274 4.253 4.527 -0.001 0.000 0.299 100 F C 1.963 177.440 175.800 -0.538 0.000 1.096 100 F CA 1.393 59.102 58.000 -0.486 0.000 1.255 100 F CB -0.476 38.202 39.000 -0.537 0.000 0.997 100 F HN -0.071 nan 8.300 nan 0.000 0.479 101 Y N 0.220 120.403 120.300 -0.196 0.000 2.395 101 Y HA -0.079 4.471 4.550 -0.001 0.000 0.293 101 Y C 2.412 178.069 175.900 -0.406 0.000 1.123 101 Y CA 1.036 58.904 58.100 -0.388 0.000 1.227 101 Y CB -1.093 37.239 38.460 -0.214 0.000 1.012 101 Y HN 0.086 nan 8.280 nan 0.000 0.552 102 N N 0.381 119.086 118.700 0.007 0.000 2.084 102 N HA -0.149 4.591 4.740 -0.001 0.000 0.190 102 N C 1.884 177.304 175.510 -0.150 0.000 1.030 102 N CA 1.170 54.245 53.050 0.042 0.000 0.849 102 N CB -0.288 38.310 38.487 0.185 0.000 1.012 102 N HN 0.347 nan 8.380 nan 0.000 0.423 103 R N 0.535 120.836 120.500 -0.331 0.000 2.103 103 R HA -0.051 4.289 4.340 -0.001 0.000 0.242 103 R C 2.295 178.269 176.300 -0.542 0.000 1.142 103 R CA 0.971 56.779 56.100 -0.486 0.000 0.960 103 R CB -0.357 29.433 30.300 -0.850 0.000 0.858 103 R HN 0.278 nan 8.270 nan 0.000 0.439 104 I N 0.419 120.561 120.570 -0.714 0.000 2.202 104 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 104 I C 2.294 178.261 176.117 -0.250 0.000 1.091 104 I CA 1.284 62.270 61.300 -0.524 0.000 1.368 104 I CB -0.196 37.386 38.000 -0.696 0.000 1.058 104 I HN 0.117 nan 8.210 nan 0.000 0.410 105 I N 0.676 121.126 120.570 -0.200 0.000 2.163 105 I HA -0.327 3.842 4.170 -0.001 0.000 0.243 105 I C 2.088 178.203 176.117 -0.003 0.000 1.085 105 I CA 1.460 62.731 61.300 -0.048 0.000 1.347 105 I CB -0.481 37.505 38.000 -0.023 0.000 1.044 105 I HN 0.237 nan 8.210 nan 0.000 0.408 106 D N 0.330 120.722 120.400 -0.014 0.000 2.123 106 D HA -0.150 4.490 4.640 -0.001 0.000 0.196 106 D C 2.225 178.546 176.300 0.035 0.000 0.992 106 D CA 1.651 55.665 54.000 0.022 0.000 0.833 106 D CB -0.404 40.409 40.800 0.022 0.000 0.954 106 D HN 0.303 nan 8.370 nan 0.000 0.455 107 T N 1.081 115.657 114.554 0.037 0.000 2.777 107 T HA -0.040 4.310 4.350 -0.001 0.000 0.266 107 T C 2.272 177.003 174.700 0.052 0.000 1.040 107 T CA 0.447 62.594 62.100 0.077 0.000 1.141 107 T CB -0.269 68.711 68.868 0.187 0.000 0.868 107 T HN 0.111 nan 8.240 nan 0.000 0.444 108 L N 0.268 121.517 121.223 0.044 0.000 2.012 108 L HA -0.118 4.222 4.340 -0.001 0.000 0.210 108 L C 2.417 179.327 176.870 0.066 0.000 1.073 108 L CA 0.881 55.758 54.840 0.061 0.000 0.748 108 L CB -0.614 41.507 42.059 0.102 0.000 0.891 108 L HN 0.203 nan 8.230 nan 0.000 0.431 109 L N -0.231 121.031 121.223 0.064 0.000 2.017 109 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 109 L C 2.516 179.416 176.870 0.050 0.000 1.073 109 L CA 1.655 56.533 54.840 0.063 0.000 0.745 109 L CB -0.815 41.282 42.059 0.063 0.000 0.894 109 L HN 0.239 nan 8.230 nan 0.000 0.432 110 E N -0.536 119.691 120.200 0.044 0.000 2.171 110 E HA -0.251 4.099 4.350 -0.001 0.000 0.197 110 E C 1.524 178.141 176.600 0.029 0.000 0.997 110 E CA 1.232 57.653 56.400 0.036 0.000 0.810 110 E CB -0.054 29.666 29.700 0.034 0.000 0.738 110 E HN 0.452 nan 8.360 nan 0.000 0.467 111 K N -0.983 119.436 120.400 0.031 0.000 2.372 111 K HA 0.140 4.459 4.320 -0.001 0.000 0.200 111 K C 0.696 177.314 176.600 0.030 0.000 1.022 111 K CA 0.394 56.694 56.287 0.021 0.000 1.125 111 K CB 1.210 33.716 32.500 0.009 0.000 0.855 111 K HN 0.178 nan 8.250 nan 0.000 0.524 112 G N 2.035 110.861 108.800 0.043 0.000 2.160 112 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.251 112 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.251 112 G C 0.011 174.950 174.900 0.066 0.000 1.008 112 G CA -0.073 45.058 45.100 0.051 0.000 0.724 112 G HN 0.261 nan 8.290 nan 0.000 0.514 113 I N 1.366 121.983 120.570 0.078 0.000 2.353 113 I HA 0.287 4.457 4.170 -0.001 0.000 0.293 113 I C 0.633 176.841 176.117 0.153 0.000 0.992 113 I CA -0.563 60.804 61.300 0.111 0.000 1.268 113 I CB 1.545 39.610 38.000 0.109 0.000 1.387 113 I HN -0.009 nan 8.210 nan 0.000 0.478 114 T N 8.002 122.666 114.554 0.183 0.000 2.737 114 T HA 0.228 4.578 4.350 -0.001 0.000 0.296 114 T C -2.369 172.520 174.700 0.315 0.000 0.922 114 T CA -1.012 61.223 62.100 0.224 0.000 1.079 114 T CB 0.361 69.382 68.868 0.254 0.000 0.892 114 T HN 0.332 nan 8.240 nan 0.000 0.514 115 P HA 0.429 nan 4.420 nan 0.000 0.285 115 P C -1.016 176.362 177.300 0.131 0.000 1.259 115 P CA -0.646 62.624 63.100 0.284 0.000 0.794 115 P CB 0.473 32.334 31.700 0.269 0.000 0.940 116 F N 1.966 121.798 119.950 -0.196 0.000 2.460 116 F HA 0.283 4.810 4.527 -0.001 0.000 0.341 116 F C -0.149 175.245 175.800 -0.677 0.000 1.130 116 F CA -0.763 56.993 58.000 -0.407 0.000 0.962 116 F CB 1.567 40.324 39.000 -0.406 0.000 1.171 116 F HN -0.027 nan 8.300 nan 0.000 0.436 117 V N 3.496 122.947 119.914 -0.771 0.000 2.370 117 V HA 0.343 4.462 4.120 -0.001 0.000 0.279 117 V C -0.014 175.795 176.094 -0.475 0.000 1.029 117 V CA -0.592 61.130 62.300 -0.962 0.000 0.870 117 V CB 1.558 32.594 31.823 -1.312 0.000 0.984 117 V HN 0.701 nan 8.190 nan 0.000 0.451 118 T N 6.569 120.904 114.554 -0.366 0.000 2.728 118 T HA 0.417 4.767 4.350 -0.001 0.000 0.296 118 T C 1.341 176.051 174.700 0.017 0.000 0.940 118 T CA -0.159 61.888 62.100 -0.088 0.000 1.013 118 T CB 1.008 69.868 68.868 -0.013 0.000 0.912 118 T HN 0.425 nan 8.240 nan 0.000 0.484 119 I N 1.627 122.295 120.570 0.164 0.000 2.353 119 I HA -0.011 4.158 4.170 -0.001 0.000 0.248 119 I C 0.271 176.679 176.117 0.486 0.000 1.119 119 I CA 1.064 62.488 61.300 0.207 0.000 1.417 119 I CB 0.150 38.210 38.000 0.100 0.000 1.078 119 I HN 0.544 nan 8.210 nan 0.000 0.421 120 Y N 0.025 120.577 120.300 0.421 0.000 2.327 120 Y HA 0.333 4.883 4.550 -0.000 0.000 0.325 120 Y C -0.349 175.783 175.900 0.387 0.000 0.999 120 Y CA -0.976 57.459 58.100 0.557 0.000 1.195 120 Y CB 0.646 39.556 38.460 0.749 0.000 1.132 120 Y HN 0.019 nan 8.280 nan 0.000 0.455 121 H N 6.044 125.010 119.070 -0.173 0.000 2.591 121 H HA 0.217 4.773 4.556 -0.001 0.000 0.241 121 H C -0.808 174.277 175.328 -0.405 0.000 1.292 121 H CA -0.139 55.691 56.048 -0.362 0.000 1.022 121 H CB 0.088 29.704 29.762 -0.244 0.000 1.875 121 H HN 0.829 nan 8.280 nan 0.000 0.570 122 W N -0.254 120.605 121.300 -0.735 0.000 0.880 122 W HA -0.202 4.458 4.660 -0.001 0.000 0.231 122 W C -0.473 176.064 176.519 0.031 0.000 0.964 122 W CA 0.545 57.657 57.345 -0.388 0.000 0.361 122 W CB -2.027 27.285 29.460 -0.247 0.000 1.967 122 W HN 0.536 nan 8.180 nan 0.000 1.083 123 D N 1.726 122.271 120.400 0.240 0.000 2.619 123 D HA 0.396 5.036 4.640 -0.001 0.000 0.224 123 D C 0.297 176.873 176.300 0.460 0.000 1.133 123 D CA -0.219 54.036 54.000 0.425 0.000 1.017 123 D CB -0.333 40.720 40.800 0.422 0.000 1.077 123 D HN 0.092 nan 8.370 nan 0.000 0.503 124 L N 1.386 122.940 121.223 0.551 0.000 2.490 124 L HA 0.220 4.559 4.340 -0.001 0.000 0.274 124 L C -2.294 174.590 176.870 0.024 0.000 1.201 124 L CA -1.301 53.758 54.840 0.364 0.000 0.869 124 L CB 0.314 42.559 42.059 0.310 0.000 1.123 124 L HN 0.007 nan 8.230 nan 0.000 0.484 125 P HA -0.092 nan 4.420 nan 0.000 0.260 125 P C 0.255 177.460 177.300 -0.159 0.000 1.185 125 P CA 0.365 63.299 63.100 -0.276 0.000 0.763 125 P CB 0.166 31.509 31.700 -0.595 0.000 0.776 126 F N 5.160 125.026 119.950 -0.139 0.000 2.184 126 F HA -0.309 4.218 4.527 -0.000 0.000 0.301 126 F C 2.052 177.750 175.800 -0.171 0.000 1.076 126 F CA 2.122 60.056 58.000 -0.111 0.000 1.295 126 F CB -0.530 38.445 39.000 -0.042 0.000 1.026 126 F HN 0.368 nan 8.300 nan 0.000 0.494 127 A N 0.153 122.870 122.820 -0.172 0.000 1.972 127 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 127 A C 2.274 179.583 177.584 -0.459 0.000 1.169 127 A CA 1.747 53.609 52.037 -0.293 0.000 0.635 127 A CB -0.987 17.879 19.000 -0.224 0.000 0.810 127 A HN 0.497 nan 8.150 nan 0.000 0.446 128 L N -1.444 119.451 121.223 -0.547 0.000 2.131 128 L HA -0.148 4.192 4.340 -0.001 0.000 0.206 128 L C 2.740 179.356 176.870 -0.423 0.000 1.087 128 L CA 1.340 55.781 54.840 -0.665 0.000 0.767 128 L CB -0.503 41.076 42.059 -0.800 0.000 0.917 128 L HN 0.402 nan 8.230 nan 0.000 0.441 129 Q N 0.970 120.534 119.800 -0.393 0.000 2.135 129 Q HA -0.174 4.166 4.340 -0.001 0.000 0.204 129 Q C 2.112 177.907 176.000 -0.340 0.000 0.981 129 Q CA 1.663 57.278 55.803 -0.314 0.000 0.856 129 Q CB -0.367 28.178 28.738 -0.321 0.000 0.902 129 Q HN 0.479 nan 8.270 nan 0.000 0.425 130 L N -0.618 120.312 121.223 -0.488 0.000 2.265 130 L HA -0.128 4.211 4.340 -0.001 0.000 0.215 130 L C 1.611 178.354 176.870 -0.211 0.000 1.117 130 L CA 1.188 55.797 54.840 -0.385 0.000 0.782 130 L CB -0.126 41.680 42.059 -0.422 0.000 0.914 130 L HN -0.079 nan 8.230 nan 0.000 0.441 131 K N -0.300 119.989 120.400 -0.185 0.000 2.437 131 K HA 0.381 4.700 4.320 -0.001 0.000 0.205 131 K C 1.049 177.699 176.600 0.084 0.000 1.026 131 K CA 0.557 56.823 56.287 -0.036 0.000 1.153 131 K CB 0.299 32.774 32.500 -0.042 0.000 0.863 131 K HN 0.601 nan 8.250 nan 0.000 0.502 132 G N -0.309 108.496 108.800 0.009 0.000 2.213 132 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.226 132 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.226 132 G C 0.884 175.815 174.900 0.052 0.000 0.992 132 G CA 0.050 45.174 45.100 0.040 0.000 0.632 132 G HN 1.016 nan 8.290 nan 0.000 0.511 133 G N -0.213 108.615 108.800 0.046 0.000 2.652 133 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.318 133 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.318 133 G C 0.989 175.835 174.900 -0.091 0.000 1.295 133 G CA 1.283 46.351 45.100 -0.054 0.000 0.999 133 G HN 1.099 nan 8.290 nan 0.000 0.548 134 W N 0.960 122.282 121.300 0.036 0.000 2.468 134 W HA 0.241 4.900 4.660 -0.001 0.000 0.262 134 W C 2.947 179.380 176.519 -0.144 0.000 1.241 134 W CA 1.205 58.492 57.345 -0.097 0.000 1.232 134 W CB -0.254 29.080 29.460 -0.210 0.000 1.124 134 W HN 0.701 nan 8.180 nan 0.000 0.597 135 A N -0.181 122.681 122.820 0.071 0.000 2.168 135 A HA -0.097 4.223 4.320 -0.001 0.000 0.215 135 A C 1.006 178.602 177.584 0.020 0.000 1.152 135 A CA 0.682 52.736 52.037 0.029 0.000 0.716 135 A CB -0.475 18.549 19.000 0.040 0.000 0.794 135 A HN 0.113 nan 8.150 nan 0.000 0.465 136 N N 0.007 118.697 118.700 -0.018 0.000 2.425 136 N HA 0.197 4.937 4.740 -0.001 0.000 0.268 136 N C 0.780 176.168 175.510 -0.202 0.000 0.991 136 N CA -0.346 52.650 53.050 -0.090 0.000 0.931 136 N CB 0.718 39.161 38.487 -0.073 0.000 1.130 136 N HN 0.253 nan 8.380 nan 0.000 0.493 137 R N 2.150 122.570 120.500 -0.132 0.000 2.139 137 R HA -0.148 4.192 4.340 -0.001 0.000 0.243 137 R C 0.824 176.952 176.300 -0.285 0.000 1.145 137 R CA 1.589 57.613 56.100 -0.127 0.000 0.976 137 R CB 0.184 30.454 30.300 -0.051 0.000 0.866 137 R HN 0.697 nan 8.270 nan 0.000 0.449 138 E N 0.229 120.150 120.200 -0.466 0.000 2.333 138 E HA -0.200 4.150 4.350 -0.001 0.000 0.198 138 E C 1.808 177.625 176.600 -1.305 0.000 1.007 138 E CA 0.632 56.574 56.400 -0.763 0.000 0.845 138 E CB -0.162 29.101 29.700 -0.729 0.000 0.766 138 E HN 0.391 nan 8.360 nan 0.000 0.507 139 I N 0.765 120.605 120.570 -1.216 0.000 2.567 139 I HA -0.282 3.888 4.170 -0.001 0.000 0.257 139 I C 2.211 178.184 176.117 -0.240 0.000 1.184 139 I CA 0.666 61.487 61.300 -0.798 0.000 1.451 139 I CB 0.002 37.715 38.000 -0.479 0.000 1.089 139 I HN 0.066 nan 8.210 nan 0.000 0.441 140 A N 0.371 123.077 122.820 -0.190 0.000 1.908 140 A HA -0.274 4.046 4.320 -0.001 0.000 0.218 140 A C 1.942 179.548 177.584 0.036 0.000 1.181 140 A CA 2.272 54.304 52.037 -0.008 0.000 0.627 140 A CB -0.722 18.259 19.000 -0.033 0.000 0.818 140 A HN 0.438 nan 8.150 nan 0.000 0.445 141 D N -0.885 119.462 120.400 -0.089 0.000 2.078 141 D HA -0.165 4.475 4.640 -0.001 0.000 0.193 141 D C 1.894 178.301 176.300 0.177 0.000 0.990 141 D CA 1.249 55.247 54.000 -0.003 0.000 0.827 141 D CB -0.454 40.305 40.800 -0.069 0.000 0.975 141 D HN 0.674 nan 8.370 nan 0.000 0.451 142 W N 0.691 122.086 121.300 0.158 0.000 2.318 142 W HA -0.161 4.499 4.660 -0.001 0.000 0.313 142 W C 2.358 179.082 176.519 0.342 0.000 1.221 142 W CA 0.085 57.583 57.345 0.255 0.000 1.266 142 W CB -1.736 27.883 29.460 0.264 0.000 1.150 142 W HN -0.011 nan 8.180 nan 0.000 0.496 143 F N 1.200 121.386 119.950 0.392 0.000 2.146 143 F HA -0.065 4.462 4.527 -0.001 0.000 0.298 143 F C 2.436 178.222 175.800 -0.023 0.000 1.096 143 F CA 2.231 60.308 58.000 0.128 0.000 1.275 143 F CB -0.792 38.310 39.000 0.169 0.000 1.008 143 F HN -0.152 nan 8.300 nan 0.000 0.480 144 A N -0.101 122.781 122.820 0.104 0.000 1.908 144 A HA -0.285 4.035 4.320 -0.001 0.000 0.218 144 A C 2.264 179.758 177.584 -0.150 0.000 1.181 144 A CA 1.986 53.996 52.037 -0.045 0.000 0.627 144 A CB -1.087 17.938 19.000 0.042 0.000 0.818 144 A HN 0.577 nan 8.150 nan 0.000 0.445 145 E N -1.589 118.592 120.200 -0.032 0.000 2.077 145 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 145 E C 1.913 178.438 176.600 -0.125 0.000 0.989 145 E CA 1.547 57.930 56.400 -0.028 0.000 0.800 145 E CB -0.373 29.389 29.700 0.103 0.000 0.746 145 E HN 0.701 nan 8.360 nan 0.000 0.452 146 Y N 1.400 121.503 120.300 -0.327 0.000 2.181 146 Y HA -0.160 4.389 4.550 -0.001 0.000 0.288 146 Y C 2.372 177.828 175.900 -0.739 0.000 1.146 146 Y CA 1.853 59.607 58.100 -0.577 0.000 1.164 146 Y CB -0.665 37.102 38.460 -1.156 0.000 0.982 146 Y HN -0.021 nan 8.280 nan 0.000 0.515 147 S N 0.628 115.616 115.700 -1.188 0.000 2.370 147 S HA -0.228 4.241 4.470 -0.001 0.000 0.226 147 S C 2.106 175.827 174.600 -1.466 0.000 1.033 147 S CA 1.473 58.760 58.200 -1.522 0.000 1.011 147 S CB -0.446 61.979 63.200 -1.292 0.000 0.852 147 S HN 0.559 nan 8.310 nan 0.000 0.457 148 R N 1.002 121.035 120.500 -0.778 0.000 2.083 148 R HA -0.112 4.228 4.340 -0.001 0.000 0.237 148 R C 2.044 178.113 176.300 -0.385 0.000 1.137 148 R CA 1.647 57.486 56.100 -0.435 0.000 0.951 148 R CB -0.581 29.598 30.300 -0.200 0.000 0.851 148 R HN 0.255 nan 8.270 nan 0.000 0.434 149 V N 1.648 121.351 119.914 -0.352 0.000 2.287 149 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 149 V C 2.440 178.324 176.094 -0.350 0.000 1.053 149 V CA 1.972 64.116 62.300 -0.260 0.000 1.027 149 V CB -0.446 31.298 31.823 -0.131 0.000 0.646 149 V HN 0.359 nan 8.190 nan 0.000 0.447 150 L N -1.353 119.578 121.223 -0.486 0.000 2.017 150 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 150 L C 2.535 179.299 176.870 -0.177 0.000 1.073 150 L CA 1.616 56.278 54.840 -0.296 0.000 0.745 150 L CB -0.801 41.086 42.059 -0.286 0.000 0.894 150 L HN 0.249 nan 8.230 nan 0.000 0.432 151 F N 0.681 120.390 119.950 -0.402 0.000 2.102 151 F HA -0.188 4.339 4.527 -0.001 0.000 0.298 151 F C 2.603 178.268 175.800 -0.226 0.000 1.105 151 F CA 1.001 58.744 58.000 -0.428 0.000 1.239 151 F CB -1.037 37.677 39.000 -0.477 0.000 0.991 151 F HN 0.133 nan 8.300 nan 0.000 0.474 152 E N -0.198 119.967 120.200 -0.059 0.000 2.110 152 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 152 E C 1.942 178.481 176.600 -0.100 0.000 0.988 152 E CA 1.043 57.397 56.400 -0.077 0.000 0.804 152 E CB -0.213 29.428 29.700 -0.098 0.000 0.745 152 E HN 0.434 nan 8.360 nan 0.000 0.458 153 N N -0.551 118.010 118.700 -0.231 0.000 2.368 153 N HA -0.024 4.716 4.740 -0.001 0.000 0.176 153 N C 1.003 176.375 175.510 -0.230 0.000 1.021 153 N CA 0.868 53.690 53.050 -0.380 0.000 0.888 153 N CB 0.242 38.250 38.487 -0.799 0.000 0.995 153 N HN 0.111 nan 8.380 nan 0.000 0.437 154 F N -0.445 119.635 119.950 0.218 0.000 2.752 154 F HA 0.367 4.894 4.527 -0.001 0.000 0.310 154 F C 2.239 178.266 175.800 0.379 0.000 1.097 154 F CA -0.500 57.678 58.000 0.298 0.000 1.238 154 F CB -0.663 38.573 39.000 0.393 0.000 1.061 154 F HN -0.113 nan 8.300 nan 0.000 0.591 155 G N 0.839 109.939 108.800 0.501 0.000 2.470 155 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.220 155 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.220 155 G C 1.407 176.453 174.900 0.243 0.000 1.121 155 G CA 1.209 46.555 45.100 0.410 0.000 0.766 155 G HN 0.433 nan 8.290 nan 0.000 0.553 156 D N 0.290 120.801 120.400 0.185 0.000 2.264 156 D HA -0.078 4.562 4.640 -0.001 0.000 0.208 156 D C 2.198 178.582 176.300 0.139 0.000 0.966 156 D CA 0.692 54.764 54.000 0.121 0.000 0.864 156 D CB -0.168 40.688 40.800 0.093 0.000 0.933 156 D HN 0.361 nan 8.370 nan 0.000 0.499 157 R N -0.372 120.245 120.500 0.194 0.000 2.276 157 R HA 0.236 4.576 4.340 -0.001 0.000 0.195 157 R C 0.193 176.579 176.300 0.143 0.000 0.908 157 R CA -0.023 56.170 56.100 0.155 0.000 1.083 157 R CB 1.076 31.468 30.300 0.153 0.000 1.182 157 R HN -0.052 nan 8.270 nan 0.000 0.608 158 V N 2.801 122.828 119.914 0.188 0.000 2.406 158 V HA 0.154 4.273 4.120 -0.001 0.000 0.272 158 V C 0.420 176.647 176.094 0.221 0.000 1.043 158 V CA 0.025 62.351 62.300 0.044 0.000 0.915 158 V CB 1.564 33.236 31.823 -0.251 0.000 0.988 158 V HN 0.149 nan 8.190 nan 0.000 0.466 159 K N 2.678 123.124 120.400 0.077 0.000 2.402 159 K HA 0.307 4.627 4.320 -0.001 0.000 0.204 159 K C -0.121 176.553 176.600 0.123 0.000 1.056 159 K CA -0.020 56.388 56.287 0.201 0.000 1.069 159 K CB 0.463 33.030 32.500 0.112 0.000 0.888 159 K HN 0.528 nan 8.250 nan 0.000 0.546 160 N N 0.389 118.932 118.700 -0.261 0.000 2.491 160 N HA 0.223 4.963 4.740 -0.001 0.000 0.274 160 N C -1.268 173.830 175.510 -0.687 0.000 1.023 160 N CA -0.293 52.386 53.050 -0.619 0.000 0.902 160 N CB 1.075 38.607 38.487 -1.591 0.000 1.267 160 N HN -0.071 nan 8.380 nan 0.000 0.503 161 W N 1.889 123.020 121.300 -0.282 0.000 2.936 161 W HA 0.623 5.283 4.660 -0.000 0.000 0.338 161 W C -0.253 176.187 176.519 -0.133 0.000 1.121 161 W CA -0.518 56.705 57.345 -0.204 0.000 1.209 161 W CB 1.553 30.873 29.460 -0.234 0.000 1.420 161 W HN 0.177 nan 8.180 nan 0.000 0.516 162 I N 1.954 122.615 120.570 0.151 0.000 2.499 162 I HA 0.175 4.345 4.170 -0.001 0.000 0.288 162 I C 1.157 177.341 176.117 0.111 0.000 1.048 162 I CA -0.433 60.900 61.300 0.055 0.000 1.062 162 I CB 2.446 40.467 38.000 0.035 0.000 1.238 162 I HN 0.651 nan 8.210 nan 0.000 0.426 163 T N 4.415 119.030 114.554 0.101 0.000 2.698 163 T HA 0.157 4.507 4.350 -0.001 0.000 0.260 163 T C 0.546 175.434 174.700 0.314 0.000 1.044 163 T CA 0.763 63.031 62.100 0.280 0.000 1.149 163 T CB -0.033 69.047 68.868 0.354 0.000 0.864 163 T HN 0.332 nan 8.240 nan 0.000 0.419 164 L N 1.621 122.898 121.223 0.090 0.000 2.385 164 L HA 0.543 4.883 4.340 -0.001 0.000 0.273 164 L C -0.775 176.035 176.870 -0.100 0.000 0.990 164 L CA -1.073 53.790 54.840 0.039 0.000 0.821 164 L CB 1.798 43.758 42.059 -0.165 0.000 1.279 164 L HN 0.119 nan 8.230 nan 0.000 0.412 165 N N 2.238 120.903 118.700 -0.059 0.000 2.414 165 N HA 0.139 4.879 4.740 -0.001 0.000 0.256 165 N C -0.618 174.874 175.510 -0.029 0.000 1.029 165 N CA -0.066 52.843 53.050 -0.234 0.000 0.948 165 N CB 0.445 38.470 38.487 -0.770 0.000 1.102 165 N HN 0.589 nan 8.380 nan 0.000 0.496 166 E N 1.918 122.059 120.200 -0.097 0.000 2.240 166 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 166 E C -1.754 174.810 176.600 -0.061 0.000 1.385 166 E CA 0.063 56.476 56.400 0.022 0.000 0.686 166 E CB -0.572 29.256 29.700 0.213 0.000 1.125 166 E HN 0.677 nan 8.360 nan 0.000 0.359 167 P HA -0.220 nan 4.420 nan 0.000 0.218 167 P C 1.304 178.475 177.300 -0.215 0.000 1.148 167 P CA 1.268 64.094 63.100 -0.457 0.000 0.822 167 P CB -0.091 31.077 31.700 -0.887 0.000 0.784 168 W N 1.074 122.266 121.300 -0.180 0.000 2.338 168 W HA -0.195 4.464 4.660 -0.001 0.000 0.304 168 W C 2.049 178.415 176.519 -0.255 0.000 1.212 168 W CA 1.457 58.780 57.345 -0.036 0.000 1.264 168 W CB -0.855 28.602 29.460 -0.005 0.000 1.142 168 W HN -0.299 nan 8.180 nan 0.000 0.512 169 V N 0.223 120.135 119.914 -0.003 0.000 2.261 169 V HA -0.341 3.778 4.120 -0.001 0.000 0.246 169 V C 2.206 177.915 176.094 -0.643 0.000 1.047 169 V CA 1.969 64.083 62.300 -0.311 0.000 1.015 169 V CB -1.469 30.241 31.823 -0.189 0.000 0.642 169 V HN 0.143 nan 8.190 nan 0.000 0.446 170 V N 0.549 120.066 119.914 -0.661 0.000 2.250 170 V HA -0.382 3.738 4.120 -0.001 0.000 0.253 170 V C 2.664 178.526 176.094 -0.386 0.000 1.065 170 V CA 2.613 64.558 62.300 -0.592 0.000 1.039 170 V CB -1.363 30.163 31.823 -0.495 0.000 0.647 170 V HN 0.589 nan 8.190 nan 0.000 0.446 171 A N -0.340 122.204 122.820 -0.460 0.000 1.840 171 A HA -0.072 4.247 4.320 -0.001 0.000 0.214 171 A C 2.100 179.364 177.584 -0.532 0.000 1.198 171 A CA 1.782 53.552 52.037 -0.444 0.000 0.608 171 A CB -0.421 18.289 19.000 -0.483 0.000 0.839 171 A HN 0.403 nan 8.150 nan 0.000 0.443 172 I N -0.176 119.838 120.570 -0.926 0.000 2.339 172 I HA -0.082 4.088 4.170 -0.001 0.000 0.245 172 I C 2.474 177.921 176.117 -1.117 0.000 1.096 172 I CA 0.970 61.556 61.300 -1.191 0.000 1.408 172 I CB -1.356 35.493 38.000 -1.919 0.000 1.092 172 I HN 0.112 nan 8.210 nan 0.000 0.423 173 V N 1.270 120.596 119.914 -0.980 0.000 2.453 173 V HA -0.069 4.051 4.120 -0.001 0.000 0.247 173 V C 2.622 178.410 176.094 -0.509 0.000 1.048 173 V CA 1.805 63.706 62.300 -0.665 0.000 1.049 173 V CB -1.364 30.060 31.823 -0.665 0.000 0.672 173 V HN 0.481 nan 8.190 nan 0.000 0.457 174 G N -1.005 107.491 108.800 -0.507 0.000 2.421 174 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.217 174 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.217 174 G C 1.224 175.746 174.900 -0.630 0.000 1.143 174 G CA 0.869 45.641 45.100 -0.546 0.000 0.784 174 G HN 0.665 nan 8.290 nan 0.000 0.541 175 H N -2.143 116.716 119.070 -0.351 0.000 3.058 175 H HA 0.344 4.900 4.556 -0.001 0.000 0.258 175 H C 1.600 176.777 175.328 -0.251 0.000 1.015 175 H CA -0.170 55.724 56.048 -0.256 0.000 1.210 175 H CB 0.706 30.336 29.762 -0.221 0.000 1.481 175 H HN 0.250 nan 8.280 nan 0.000 0.492 176 L N -0.908 120.154 121.223 -0.269 0.000 2.433 176 L HA 0.126 4.465 4.340 -0.001 0.000 0.200 176 L C 0.926 177.745 176.870 -0.085 0.000 1.059 176 L CA 1.204 55.898 54.840 -0.243 0.000 0.835 176 L CB -0.229 41.565 42.059 -0.443 0.000 1.076 176 L HN 0.056 nan 8.230 nan 0.000 0.481 177 Y N 0.569 120.758 120.300 -0.186 0.000 2.490 177 Y HA 0.436 4.986 4.550 -0.001 0.000 0.285 177 Y C 2.002 177.832 175.900 -0.117 0.000 1.117 177 Y CA -0.102 57.912 58.100 -0.144 0.000 1.262 177 Y CB -0.892 37.466 38.460 -0.171 0.000 1.043 177 Y HN 0.281 nan 8.280 nan 0.000 0.553 178 G N -0.328 108.453 108.800 -0.031 0.000 2.155 178 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.257 178 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.257 178 G C 1.060 175.992 174.900 0.053 0.000 0.983 178 G CA 0.615 45.691 45.100 -0.039 0.000 0.676 178 G HN 0.290 nan 8.290 nan 0.000 0.528 179 V N -0.394 119.537 119.914 0.029 0.000 2.788 179 V HA 0.144 4.264 4.120 -0.001 0.000 0.251 179 V C 1.334 177.585 176.094 0.261 0.000 1.068 179 V CA 1.576 63.967 62.300 0.151 0.000 1.090 179 V CB -0.221 31.631 31.823 0.048 0.000 0.710 179 V HN 0.662 nan 8.190 nan 0.000 0.467 180 H N -1.334 117.581 119.070 -0.258 0.000 2.651 180 H HA 0.655 5.210 4.556 -0.001 0.000 0.353 180 H C 0.345 174.728 175.328 -1.576 0.000 1.178 180 H CA -0.651 54.972 56.048 -0.708 0.000 1.224 180 H CB 1.470 31.003 29.762 -0.382 0.000 1.702 180 H HN 0.330 nan 8.280 nan 0.000 0.550 181 A N 2.217 123.658 122.820 -2.297 0.000 2.555 181 A HA 0.012 4.331 4.320 -0.001 0.000 0.233 181 A C -1.637 175.419 177.584 -0.880 0.000 1.060 181 A CA -0.782 50.211 52.037 -1.739 0.000 0.759 181 A CB -0.187 17.871 19.000 -1.569 0.000 0.995 181 A HN 0.613 nan 8.150 nan 0.000 0.506 182 P HA 0.149 nan 4.420 nan 0.000 0.257 182 P C 0.648 177.751 177.300 -0.328 0.000 1.325 182 P CA 0.917 63.752 63.100 -0.440 0.000 0.850 182 P CB -0.004 31.559 31.700 -0.229 0.000 1.324 183 G N 0.158 108.677 108.800 -0.470 0.000 2.204 183 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.244 183 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.244 183 G C -0.293 174.573 174.900 -0.056 0.000 1.062 183 G CA -0.049 45.006 45.100 -0.075 0.000 0.798 183 G HN 0.398 nan 8.290 nan 0.000 0.496 184 M N -0.336 119.159 119.600 -0.174 0.000 2.478 184 M HA 0.714 5.194 4.480 -0.001 0.000 0.327 184 M C 0.372 176.632 176.300 -0.067 0.000 1.187 184 M CA -0.829 54.416 55.300 -0.093 0.000 1.022 184 M CB 0.981 33.530 32.600 -0.085 0.000 1.629 184 M HN 0.148 nan 8.290 nan 0.000 0.461 185 R N 2.514 123.002 120.500 -0.021 0.000 2.513 185 R HA 0.290 4.630 4.340 -0.001 0.000 0.283 185 R C -1.625 174.676 176.300 0.003 0.000 1.535 185 R CA -0.483 55.612 56.100 -0.010 0.000 1.315 185 R CB 0.591 30.898 30.300 0.013 0.000 1.163 185 R HN 0.528 nan 8.270 nan 0.000 0.573 186 D N 3.081 123.479 120.400 -0.003 0.000 2.613 186 D HA 0.088 4.728 4.640 -0.001 0.000 0.230 186 D C 0.352 176.651 176.300 -0.001 0.000 1.365 186 D CA -0.442 53.575 54.000 0.027 0.000 0.976 186 D CB 1.550 42.384 40.800 0.056 0.000 1.415 186 D HN 0.362 nan 8.370 nan 0.000 0.589 187 I N 3.490 124.026 120.570 -0.056 0.000 2.493 187 I HA -0.234 3.936 4.170 -0.001 0.000 0.254 187 I C 1.052 177.055 176.117 -0.189 0.000 1.160 187 I CA 1.074 62.230 61.300 -0.240 0.000 1.445 187 I CB 0.160 37.805 38.000 -0.592 0.000 1.086 187 I HN 0.418 nan 8.210 nan 0.000 0.433 188 Y N -0.603 119.648 120.300 -0.083 0.000 2.314 188 Y HA -0.142 4.408 4.550 -0.001 0.000 0.293 188 Y C 2.361 178.283 175.900 0.037 0.000 1.129 188 Y CA 1.080 59.207 58.100 0.046 0.000 1.201 188 Y CB -0.688 37.811 38.460 0.064 0.000 0.999 188 Y HN -0.046 nan 8.280 nan 0.000 0.541 189 V N -0.269 119.735 119.914 0.150 0.000 2.307 189 V HA -0.309 3.811 4.120 -0.001 0.000 0.245 189 V C 2.555 178.614 176.094 -0.058 0.000 1.045 189 V CA 1.590 63.925 62.300 0.058 0.000 1.024 189 V CB -1.359 30.506 31.823 0.071 0.000 0.651 189 V HN 0.439 nan 8.190 nan 0.000 0.449 190 A N -0.200 122.556 122.820 -0.107 0.000 1.903 190 A HA -0.277 4.043 4.320 -0.001 0.000 0.219 190 A C 2.035 179.391 177.584 -0.380 0.000 1.191 190 A CA 2.401 54.257 52.037 -0.301 0.000 0.638 190 A CB -0.850 17.905 19.000 -0.408 0.000 0.823 190 A HN 0.502 nan 8.150 nan 0.000 0.451 191 F N -0.822 119.029 119.950 -0.164 0.000 2.367 191 F HA 0.019 4.546 4.527 -0.001 0.000 0.298 191 F C 2.494 178.242 175.800 -0.087 0.000 1.094 191 F CA 1.254 59.165 58.000 -0.149 0.000 1.409 191 F CB -0.162 38.737 39.000 -0.169 0.000 1.064 191 F HN 0.083 nan 8.300 nan 0.000 0.528 192 R N -0.068 120.490 120.500 0.096 0.000 2.115 192 R HA -0.093 4.246 4.340 -0.001 0.000 0.230 192 R C 2.419 178.751 176.300 0.054 0.000 1.111 192 R CA 1.083 57.243 56.100 0.099 0.000 0.976 192 R CB -0.578 29.776 30.300 0.090 0.000 0.870 192 R HN 0.253 nan 8.270 nan 0.000 0.445 193 A N 0.468 123.233 122.820 -0.092 0.000 1.873 193 A HA -0.108 4.211 4.320 -0.001 0.000 0.215 193 A C 2.293 179.795 177.584 -0.137 0.000 1.186 193 A CA 1.270 53.196 52.037 -0.184 0.000 0.616 193 A CB -0.599 18.074 19.000 -0.544 0.000 0.823 193 A HN 0.111 nan 8.150 nan 0.000 0.442 194 V N -0.139 119.695 119.914 -0.133 0.000 2.282 194 V HA -0.336 3.783 4.120 -0.001 0.000 0.249 194 V C 2.539 178.738 176.094 0.176 0.000 1.057 194 V CA 2.410 64.713 62.300 0.005 0.000 1.032 194 V CB -0.952 30.801 31.823 -0.116 0.000 0.645 194 V HN 0.787 nan 8.190 nan 0.000 0.447 195 H N -0.110 119.021 119.070 0.101 0.000 2.389 195 H HA -0.110 4.445 4.556 -0.001 0.000 0.299 195 H C 2.209 177.622 175.328 0.142 0.000 1.081 195 H CA 1.625 57.788 56.048 0.193 0.000 1.345 195 H CB 0.199 30.078 29.762 0.195 0.000 1.393 195 H HN 0.413 nan 8.280 nan 0.000 0.520 196 N N 0.766 119.528 118.700 0.104 0.000 2.331 196 N HA -0.087 4.652 4.740 -0.001 0.000 0.180 196 N C 2.289 177.843 175.510 0.073 0.000 1.019 196 N CA 0.322 53.418 53.050 0.076 0.000 0.881 196 N CB -0.169 38.409 38.487 0.151 0.000 0.972 196 N HN 0.358 nan 8.380 nan 0.000 0.435 197 L N 0.598 121.797 121.223 -0.039 0.000 2.046 197 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 197 L C 2.240 179.051 176.870 -0.099 0.000 1.077 197 L CA 0.932 55.608 54.840 -0.273 0.000 0.747 197 L CB -0.347 41.470 42.059 -0.405 0.000 0.896 197 L HN 0.112 nan 8.230 nan 0.000 0.432 198 L N -0.950 120.291 121.223 0.030 0.000 2.027 198 L HA -0.193 4.147 4.340 -0.001 0.000 0.206 198 L C 2.813 179.710 176.870 0.045 0.000 1.074 198 L CA 1.226 56.116 54.840 0.084 0.000 0.745 198 L CB -0.344 41.777 42.059 0.104 0.000 0.898 198 L HN 0.154 nan 8.230 nan 0.000 0.433 199 R N -0.453 120.014 120.500 -0.055 0.000 2.096 199 R HA -0.157 4.183 4.340 -0.001 0.000 0.235 199 R C 2.348 178.660 176.300 0.020 0.000 1.127 199 R CA 1.334 57.403 56.100 -0.052 0.000 0.968 199 R CB -0.437 29.798 30.300 -0.108 0.000 0.861 199 R HN 0.376 nan 8.270 nan 0.000 0.440 200 A N 0.342 123.185 122.820 0.038 0.000 1.872 200 A HA -0.216 4.104 4.320 -0.001 0.000 0.214 200 A C 1.929 179.581 177.584 0.114 0.000 1.187 200 A CA 1.725 53.810 52.037 0.080 0.000 0.614 200 A CB -0.758 18.240 19.000 -0.004 0.000 0.826 200 A HN 0.510 nan 8.150 nan 0.000 0.442 201 H N 0.298 119.316 119.070 -0.086 0.000 2.289 201 H HA -0.090 4.466 4.556 -0.001 0.000 0.296 201 H C 2.044 177.405 175.328 0.055 0.000 1.091 201 H CA 2.566 58.611 56.048 -0.006 0.000 1.274 201 H CB -0.385 29.323 29.762 -0.089 0.000 1.364 201 H HN 0.358 nan 8.280 nan 0.000 0.490 202 A N 1.196 123.908 122.820 -0.180 0.000 1.902 202 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 202 A C 2.445 179.956 177.584 -0.122 0.000 1.181 202 A CA 1.542 53.448 52.037 -0.219 0.000 0.623 202 A CB -0.433 18.547 19.000 -0.033 0.000 0.818 202 A HN 0.414 nan 8.150 nan 0.000 0.443 203 R N -0.438 120.053 120.500 -0.015 0.000 2.081 203 R HA -0.087 4.253 4.340 -0.001 0.000 0.235 203 R C 2.401 178.728 176.300 0.044 0.000 1.131 203 R CA 1.415 57.532 56.100 0.028 0.000 0.960 203 R CB -0.995 29.349 30.300 0.074 0.000 0.856 203 R HN 0.541 nan 8.270 nan 0.000 0.436 204 A N 0.505 123.380 122.820 0.092 0.000 1.930 204 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 204 A C 2.460 180.110 177.584 0.109 0.000 1.175 204 A CA 1.175 53.279 52.037 0.113 0.000 0.627 204 A CB -0.427 18.670 19.000 0.162 0.000 0.815 204 A HN 0.092 nan 8.150 nan 0.000 0.443 205 V N 0.228 120.085 119.914 -0.095 0.000 2.343 205 V HA -0.274 3.846 4.120 -0.001 0.000 0.247 205 V C 2.518 178.585 176.094 -0.044 0.000 1.051 205 V CA 2.369 64.572 62.300 -0.163 0.000 1.036 205 V CB -0.626 30.997 31.823 -0.334 0.000 0.654 205 V HN 0.656 nan 8.190 nan 0.000 0.451 206 K N 0.247 120.621 120.400 -0.042 0.000 2.032 206 K HA -0.198 4.121 4.320 -0.001 0.000 0.209 206 K C 2.068 178.671 176.600 0.006 0.000 1.048 206 K CA 2.104 58.380 56.287 -0.018 0.000 0.927 206 K CB -0.224 32.265 32.500 -0.020 0.000 0.712 206 K HN 0.516 nan 8.250 nan 0.000 0.441 207 V N -1.291 118.655 119.914 0.054 0.000 2.667 207 V HA -0.127 3.993 4.120 -0.001 0.000 0.252 207 V C 1.972 178.093 176.094 0.045 0.000 1.065 207 V CA 1.301 63.644 62.300 0.071 0.000 1.083 207 V CB -0.882 30.995 31.823 0.090 0.000 0.692 207 V HN 0.261 nan 8.190 nan 0.000 0.468 208 F N 1.993 121.806 119.950 -0.229 0.000 2.171 208 F HA -0.013 4.514 4.527 -0.001 0.000 0.300 208 F C 2.546 178.080 175.800 -0.443 0.000 1.090 208 F CA 1.585 59.135 58.000 -0.750 0.000 1.293 208 F CB -0.180 38.239 39.000 -0.967 0.000 1.013 208 F HN 0.022 nan 8.300 nan 0.000 0.486 209 R N 0.857 121.268 120.500 -0.148 0.000 2.120 209 R HA -0.141 4.199 4.340 -0.001 0.000 0.234 209 R C 1.899 178.078 176.300 -0.201 0.000 1.123 209 R CA 1.520 57.522 56.100 -0.163 0.000 0.975 209 R CB -1.066 29.199 30.300 -0.058 0.000 0.866 209 R HN 0.489 nan 8.270 nan 0.000 0.446 210 E N -0.547 119.550 120.200 -0.171 0.000 2.385 210 E HA -0.037 4.313 4.350 -0.001 0.000 0.194 210 E C 1.062 177.555 176.600 -0.178 0.000 1.013 210 E CA 1.310 57.627 56.400 -0.139 0.000 0.866 210 E CB 0.338 29.989 29.700 -0.082 0.000 0.832 210 E HN 0.467 nan 8.360 nan 0.000 0.500 211 T N -3.209 111.178 114.554 -0.279 0.000 2.958 211 T HA 0.194 4.543 4.350 -0.001 0.000 0.256 211 T C 0.413 174.879 174.700 -0.389 0.000 0.983 211 T CA -0.290 61.653 62.100 -0.262 0.000 0.924 211 T CB 0.655 69.439 68.868 -0.141 0.000 1.136 211 T HN -0.137 nan 8.240 nan 0.000 0.506 212 V N 2.033 121.540 119.914 -0.678 0.000 2.439 212 V HA 0.528 4.648 4.120 -0.001 0.000 0.277 212 V C -0.064 175.633 176.094 -0.662 0.000 1.008 212 V CA -0.738 61.112 62.300 -0.750 0.000 0.846 212 V CB 1.548 32.607 31.823 -1.273 0.000 1.031 212 V HN 0.008 nan 8.190 nan 0.000 0.441 213 K N 1.900 122.094 120.400 -0.343 0.000 2.361 213 K HA 0.242 4.561 4.320 -0.001 0.000 0.194 213 K C 1.164 177.685 176.600 -0.132 0.000 1.032 213 K CA 0.991 57.138 56.287 -0.233 0.000 1.048 213 K CB 0.367 32.774 32.500 -0.155 0.000 0.842 213 K HN 0.833 nan 8.250 nan 0.000 0.526 214 D N -0.063 120.276 120.400 -0.102 0.000 2.892 214 D HA 0.431 5.070 4.640 -0.001 0.000 0.291 214 D C 0.331 176.646 176.300 0.025 0.000 1.341 214 D CA -0.006 53.981 54.000 -0.021 0.000 0.844 214 D CB 0.390 nan 40.800 nan 0.000 1.093 214 D HN 0.171 nan 8.370 nan 0.000 0.480 215 G N -0.632 108.187 108.800 0.031 0.000 2.533 215 G HA2 0.561 4.520 3.960 -0.001 0.000 0.304 215 G HA3 0.561 4.520 3.960 -0.001 0.000 0.304 215 G C -0.727 174.407 174.900 0.389 0.000 1.263 215 G CA -0.456 44.775 45.100 0.217 0.000 0.964 215 G HN 0.266 nan 8.290 nan 0.000 0.479 216 K N 0.198 120.836 120.400 0.396 0.000 2.292 216 K HA 0.678 4.997 4.320 -0.001 0.000 0.257 216 K C -0.808 175.869 176.600 0.129 0.000 0.940 216 K CA -0.642 55.824 56.287 0.299 0.000 0.811 216 K CB 2.089 34.758 32.500 0.281 0.000 1.120 216 K HN 0.609 nan 8.250 nan 0.000 0.428 217 I N 0.558 121.019 120.570 -0.181 0.000 2.689 217 I HA 0.811 4.980 4.170 -0.001 0.000 0.299 217 I C 0.153 175.843 176.117 -0.712 0.000 1.059 217 I CA -0.310 60.666 61.300 -0.540 0.000 1.055 217 I CB 2.083 39.342 38.000 -1.235 0.000 1.243 217 I HN 0.825 nan 8.210 nan 0.000 0.425 218 G N 6.098 114.301 108.800 -0.995 0.000 2.731 218 G HA2 0.619 4.578 3.960 -0.001 0.000 0.309 218 G HA3 0.619 4.578 3.960 -0.001 0.000 0.309 218 G C -2.014 172.509 174.900 -0.629 0.000 1.273 218 G CA -0.530 43.795 45.100 -1.292 0.000 0.798 218 G HN 0.751 nan 8.290 nan 0.000 0.509 219 I N -1.211 119.024 120.570 -0.559 0.000 2.984 219 I HA 0.668 4.837 4.170 -0.001 0.000 0.303 219 I C -1.613 174.087 176.117 -0.695 0.000 1.381 219 I CA -0.932 60.055 61.300 -0.522 0.000 0.988 219 I CB 2.243 39.861 38.000 -0.637 0.000 1.307 219 I HN 0.438 nan 8.210 nan 0.000 0.460 220 V N 5.766 125.207 119.914 -0.788 0.000 2.656 220 V HA 0.578 4.698 4.120 -0.001 0.000 0.307 220 V C -1.185 174.455 176.094 -0.757 0.000 1.051 220 V CA -0.376 61.562 62.300 -0.602 0.000 0.893 220 V CB 1.789 33.462 31.823 -0.249 0.000 0.999 220 V HN 0.471 nan 8.190 nan 0.000 0.426 221 F N 3.592 123.552 119.950 0.016 0.000 2.551 221 F HA 0.501 5.028 4.527 -0.001 0.000 0.316 221 F C 0.533 176.384 175.800 0.085 0.000 1.089 221 F CA -1.156 56.856 58.000 0.020 0.000 0.915 221 F CB 1.517 40.578 39.000 0.100 0.000 1.186 221 F HN 0.581 nan 8.300 nan 0.000 0.456 222 N N 2.335 121.183 118.700 0.246 0.000 2.444 222 N HA 0.248 4.987 4.740 -0.001 0.000 0.255 222 N C -1.173 174.432 175.510 0.158 0.000 1.255 222 N CA -0.196 52.962 53.050 0.180 0.000 0.933 222 N CB 0.921 39.471 38.487 0.105 0.000 1.143 222 N HN 0.646 nan 8.380 nan 0.000 0.453 223 N N -1.267 117.529 118.700 0.159 0.000 2.367 223 N HA 0.352 5.091 4.740 -0.001 0.000 0.278 223 N C -1.073 174.503 175.510 0.111 0.000 1.117 223 N CA -0.668 52.487 53.050 0.175 0.000 0.867 223 N CB 2.234 40.937 38.487 0.359 0.000 1.649 223 N HN 0.760 nan 8.380 nan 0.000 0.479 224 G N 0.050 108.808 108.800 -0.070 0.000 2.453 224 G HA2 0.382 4.342 3.960 -0.001 0.000 0.323 224 G HA3 0.382 4.342 3.960 -0.001 0.000 0.323 224 G C -1.569 173.107 174.900 -0.373 0.000 1.198 224 G CA -0.268 44.618 45.100 -0.356 0.000 0.959 224 G HN 0.442 nan 8.290 nan 0.000 0.482 225 Y N 2.242 122.435 120.300 -0.179 0.000 2.556 225 Y HA 0.549 5.099 4.550 -0.001 0.000 0.352 225 Y C -0.986 174.750 175.900 -0.273 0.000 1.006 225 Y CA -2.053 55.996 58.100 -0.085 0.000 1.277 225 Y CB -0.226 38.352 38.460 0.197 0.000 1.136 225 Y HN 0.231 nan 8.280 nan 0.000 0.523 226 F N 4.272 124.166 119.950 -0.093 0.000 2.411 226 F HA 0.420 4.946 4.527 -0.001 0.000 0.350 226 F C 0.284 175.848 175.800 -0.394 0.000 1.114 226 F CA -0.598 57.289 58.000 -0.187 0.000 1.135 226 F CB 0.900 39.885 39.000 -0.025 0.000 1.120 226 F HN 0.399 nan 8.300 nan 0.000 0.495 227 E N 4.208 124.297 120.200 -0.185 0.000 2.312 227 E HA 0.400 4.749 4.350 -0.001 0.000 0.267 227 E C -2.662 173.909 176.600 -0.048 0.000 0.894 227 E CA -2.383 53.895 56.400 -0.203 0.000 0.773 227 E CB 2.335 31.860 29.700 -0.291 0.000 1.241 227 E HN 0.203 nan 8.360 nan 0.000 0.432 228 P HA 0.090 nan 4.420 nan 0.000 0.285 228 P C -0.152 177.159 177.300 0.018 0.000 1.259 228 P CA -0.007 63.101 63.100 0.013 0.000 0.794 228 P CB 1.500 33.205 31.700 0.009 0.000 0.940 229 A N 3.424 126.270 122.820 0.043 0.000 1.978 229 A HA -0.050 4.269 4.320 -0.001 0.000 0.220 229 A C 1.155 178.760 177.584 0.035 0.000 1.170 229 A CA 1.983 54.047 52.037 0.045 0.000 0.636 229 A CB -0.758 18.281 19.000 0.066 0.000 0.810 229 A HN 0.761 nan 8.150 nan 0.000 0.448 230 S N -4.371 111.348 115.700 0.033 0.000 2.776 230 S HA 0.598 5.068 4.470 -0.001 0.000 0.292 230 S C 0.301 174.909 174.600 0.014 0.000 1.187 230 S CA 0.458 58.672 58.200 0.023 0.000 0.834 230 S CB 1.049 64.266 63.200 0.027 0.000 1.199 230 S HN 0.707 nan 8.310 nan 0.000 0.514 231 E N -0.221 119.983 120.200 0.007 0.000 2.502 231 E HA 0.250 4.600 4.350 -0.001 0.000 0.194 231 E C 0.327 176.923 176.600 -0.005 0.000 1.062 231 E CA 0.130 56.530 56.400 -0.001 0.000 0.867 231 E CB -0.551 nan 29.700 nan 0.000 0.888 231 E HN 0.615 nan 8.360 nan 0.000 0.510 232 K N 0.538 120.937 120.400 -0.003 0.000 2.485 232 K HA 0.100 4.420 4.320 -0.001 0.000 0.277 232 K C 0.822 177.404 176.600 -0.029 0.000 0.990 232 K CA 0.256 56.532 56.287 -0.019 0.000 0.994 232 K CB 0.705 33.194 32.500 -0.017 0.000 0.906 232 K HN 0.335 nan 8.250 nan 0.000 0.488 233 E N 1.943 122.111 120.200 -0.052 0.000 2.110 233 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 233 E C 1.558 178.116 176.600 -0.069 0.000 0.988 233 E CA 1.175 57.542 56.400 -0.055 0.000 0.804 233 E CB 0.127 29.787 29.700 -0.066 0.000 0.745 233 E HN 0.613 nan 8.360 nan 0.000 0.458 234 E N 1.366 121.485 120.200 -0.135 0.000 2.268 234 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 234 E C 0.847 177.461 176.600 0.023 0.000 0.995 234 E CA 1.049 57.342 56.400 -0.178 0.000 0.836 234 E CB -0.041 29.276 29.700 -0.638 0.000 0.763 234 E HN 0.198 nan 8.360 nan 0.000 0.491 235 D N 1.299 121.723 120.400 0.040 0.000 2.120 235 D HA 0.026 4.666 4.640 -0.001 0.000 0.202 235 D C 2.222 178.560 176.300 0.064 0.000 0.972 235 D CA 0.736 54.789 54.000 0.087 0.000 0.837 235 D CB -0.251 40.590 40.800 0.069 0.000 0.989 235 D HN 0.224 nan 8.370 nan 0.000 0.469 236 I N 0.586 121.175 120.570 0.031 0.000 2.264 236 I HA -0.227 3.942 4.170 -0.001 0.000 0.248 236 I C 2.581 178.722 176.117 0.041 0.000 1.111 236 I CA 0.836 62.150 61.300 0.024 0.000 1.382 236 I CB -0.047 37.955 38.000 0.003 0.000 1.060 236 I HN -0.063 nan 8.210 nan 0.000 0.418 237 R N 0.849 121.375 120.500 0.044 0.000 2.075 237 R HA -0.132 4.208 4.340 -0.001 0.000 0.232 237 R C 2.361 178.731 176.300 0.118 0.000 1.126 237 R CA 1.511 57.650 56.100 0.066 0.000 0.963 237 R CB -0.330 29.994 30.300 0.040 0.000 0.858 237 R HN 0.369 nan 8.270 nan 0.000 0.435 238 A N 0.319 123.217 122.820 0.131 0.000 1.908 238 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 238 A C 2.341 180.011 177.584 0.144 0.000 1.181 238 A CA 1.697 53.827 52.037 0.155 0.000 0.627 238 A CB -0.654 18.437 19.000 0.152 0.000 0.818 238 A HN 0.186 nan 8.150 nan 0.000 0.445 239 V N -0.033 119.940 119.914 0.100 0.000 2.343 239 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 239 V C 2.656 178.804 176.094 0.090 0.000 1.051 239 V CA 2.204 64.550 62.300 0.077 0.000 1.036 239 V CB -0.781 31.086 31.823 0.073 0.000 0.654 239 V HN 0.533 nan 8.190 nan 0.000 0.451 240 R N -0.962 119.603 120.500 0.107 0.000 2.091 240 R HA -0.208 4.131 4.340 -0.001 0.000 0.238 240 R C 2.256 178.639 176.300 0.139 0.000 1.136 240 R CA 2.111 58.287 56.100 0.127 0.000 0.959 240 R CB -0.627 29.739 30.300 0.111 0.000 0.856 240 R HN 0.552 nan 8.270 nan 0.000 0.437 241 F N 1.458 121.412 119.950 0.007 0.000 2.095 241 F HA -0.232 4.295 4.527 -0.001 0.000 0.298 241 F C 2.247 178.022 175.800 -0.041 0.000 1.104 241 F CA 1.540 59.528 58.000 -0.020 0.000 1.232 241 F CB -0.103 38.858 39.000 -0.065 0.000 0.987 241 F HN -0.121 nan 8.300 nan 0.000 0.475 242 M N -0.396 119.053 119.600 -0.251 0.000 2.159 242 M HA -0.198 4.282 4.480 -0.001 0.000 0.263 242 M C 2.265 178.288 176.300 -0.462 0.000 1.063 242 M CA 1.875 56.817 55.300 -0.598 0.000 1.110 242 M CB -1.887 30.049 32.600 -1.108 0.000 1.374 242 M HN 0.387 nan 8.290 nan 0.000 0.411 243 H N 0.781 119.716 119.070 -0.225 0.000 2.321 243 H HA -0.111 4.444 4.556 -0.001 0.000 0.300 243 H C 1.967 177.187 175.328 -0.181 0.000 1.087 243 H CA 2.175 58.195 56.048 -0.046 0.000 1.319 243 H CB -0.055 29.731 29.762 0.040 0.000 1.379 243 H HN 0.447 nan 8.280 nan 0.000 0.501 244 Q N -1.379 118.268 119.800 -0.256 0.000 2.170 244 Q HA -0.118 4.222 4.340 -0.001 0.000 0.203 244 Q C 1.837 177.677 176.000 -0.267 0.000 0.976 244 Q CA 1.409 57.048 55.803 -0.272 0.000 0.858 244 Q CB -0.096 28.594 28.738 -0.080 0.000 0.907 244 Q HN 0.471 nan 8.270 nan 0.000 0.433 245 F N 1.204 120.819 119.950 -0.557 0.000 2.188 245 F HA 0.019 4.546 4.527 -0.001 0.000 0.289 245 F C 1.867 177.428 175.800 -0.398 0.000 1.082 245 F CA 1.357 59.065 58.000 -0.487 0.000 1.282 245 F CB -0.304 38.171 39.000 -0.876 0.000 1.060 245 F HN -0.070 nan 8.300 nan 0.000 0.493 246 N N -0.139 118.057 118.700 -0.839 0.000 2.354 246 N HA -0.066 4.674 4.740 -0.001 0.000 0.179 246 N C 0.155 175.166 175.510 -0.831 0.000 1.021 246 N CA 0.463 52.731 53.050 -1.304 0.000 0.887 246 N CB -0.087 37.901 38.487 -0.831 0.000 0.974 246 N HN 0.148 nan 8.380 nan 0.000 0.437 247 N N -0.860 117.557 118.700 -0.473 0.000 2.604 247 N HA 0.067 4.807 4.740 -0.001 0.000 0.297 247 N C 0.667 175.930 175.510 -0.413 0.000 1.266 247 N CA -0.274 52.567 53.050 -0.349 0.000 0.961 247 N CB -0.186 38.096 38.487 -0.343 0.000 1.166 247 N HN 0.151 nan 8.380 nan 0.000 0.601 248 Y N -0.885 119.317 120.300 -0.164 0.000 2.219 248 Y HA -0.044 4.506 4.550 -0.001 0.000 0.283 248 Y C -1.245 174.405 175.900 -0.417 0.000 1.191 248 Y CA 1.068 58.913 58.100 -0.426 0.000 1.199 248 Y CB -2.263 36.069 38.460 -0.213 0.000 0.972 248 Y HN 0.447 nan 8.280 nan 0.000 0.527 249 P HA -0.169 nan 4.420 nan 0.000 0.218 249 P C 1.895 179.107 177.300 -0.147 0.000 1.149 249 P CA 1.221 64.250 63.100 -0.118 0.000 0.817 249 P CB -0.100 31.494 31.700 -0.177 0.000 0.785 250 L N -1.512 119.568 121.223 -0.239 0.000 2.064 250 L HA -0.204 4.135 4.340 -0.001 0.000 0.216 250 L C 1.843 178.430 176.870 -0.471 0.000 1.077 250 L CA 2.138 56.801 54.840 -0.296 0.000 0.766 250 L CB -1.171 40.634 42.059 -0.423 0.000 0.890 250 L HN -0.084 nan 8.230 nan 0.000 0.435 251 F N -2.542 117.275 119.950 -0.221 0.000 2.559 251 F HA 0.130 4.657 4.527 -0.001 0.000 0.286 251 F C 2.074 177.683 175.800 -0.317 0.000 1.108 251 F CA 0.164 58.013 58.000 -0.252 0.000 1.436 251 F CB -0.292 38.536 39.000 -0.287 0.000 1.130 251 F HN -0.143 nan 8.300 nan 0.000 0.584 252 L N -0.173 120.868 121.223 -0.303 0.000 2.313 252 L HA -0.109 4.230 4.340 -0.001 0.000 0.214 252 L C 1.880 178.505 176.870 -0.408 0.000 1.119 252 L CA 0.803 55.397 54.840 -0.410 0.000 0.809 252 L CB -0.518 41.128 42.059 -0.689 0.000 0.933 252 L HN 0.169 nan 8.230 nan 0.000 0.449 253 N N -0.028 118.562 118.700 -0.183 0.000 2.080 253 N HA -0.118 4.622 4.740 -0.001 0.000 0.189 253 N C -0.934 174.575 175.510 -0.002 0.000 1.036 253 N CA 1.364 54.456 53.050 0.070 0.000 0.846 253 N CB -0.631 37.957 38.487 0.168 0.000 1.015 253 N HN 0.037 nan 8.380 nan 0.000 0.423 254 P HA -0.127 nan 4.420 nan 0.000 0.213 254 P C 1.292 178.537 177.300 -0.091 0.000 1.170 254 P CA 1.235 64.225 63.100 -0.183 0.000 0.902 254 P CB 0.027 31.531 31.700 -0.326 0.000 0.789 255 I N -2.940 117.566 120.570 -0.108 0.000 2.163 255 I HA -0.289 3.881 4.170 -0.001 0.000 0.243 255 I C 2.316 178.314 176.117 -0.198 0.000 1.085 255 I CA 1.781 62.987 61.300 -0.157 0.000 1.347 255 I CB -0.575 37.282 38.000 -0.238 0.000 1.044 255 I HN -0.048 nan 8.210 nan 0.000 0.408 256 Y N 0.191 120.471 120.300 -0.032 0.000 2.230 256 Y HA 0.023 4.572 4.550 -0.001 0.000 0.294 256 Y C 2.710 178.658 175.900 0.079 0.000 1.120 256 Y CA 1.009 59.134 58.100 0.042 0.000 1.129 256 Y CB -0.269 38.250 38.460 0.098 0.000 1.040 256 Y HN -0.104 nan 8.280 nan 0.000 0.519 257 R N -1.219 119.435 120.500 0.257 0.000 2.100 257 R HA 0.140 4.480 4.340 -0.001 0.000 0.220 257 R C 1.214 177.581 176.300 0.112 0.000 1.091 257 R CA 1.065 57.285 56.100 0.199 0.000 0.986 257 R CB -0.111 30.326 30.300 0.229 0.000 0.888 257 R HN 0.520 nan 8.270 nan 0.000 0.444 258 G N 1.060 109.899 108.800 0.066 0.000 2.154 258 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.186 258 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.186 258 G C -0.474 174.443 174.900 0.028 0.000 1.000 258 G CA 0.102 45.222 45.100 0.034 0.000 0.664 258 G HN 0.379 nan 8.290 nan 0.000 0.513 259 D N -1.826 118.587 120.400 0.022 0.000 2.671 259 D HA 0.489 5.129 4.640 -0.001 0.000 0.273 259 D C -0.696 175.597 176.300 -0.012 0.000 1.264 259 D CA -0.581 53.447 54.000 0.047 0.000 0.788 259 D CB 0.529 41.411 40.800 0.137 0.000 1.324 259 D HN -0.063 nan 8.370 nan 0.000 0.424 260 Y N 0.518 120.901 120.300 0.139 0.000 2.314 260 Y HA 0.331 4.881 4.550 -0.001 0.000 0.334 260 Y C -1.338 174.596 175.900 0.057 0.000 1.266 260 Y CA -1.012 57.112 58.100 0.040 0.000 1.391 260 Y CB 0.213 38.643 38.460 -0.050 0.000 1.306 260 Y HN 0.078 nan 8.280 nan 0.000 0.558 261 P HA -0.006 nan 4.420 nan 0.000 0.272 261 P C 0.362 177.748 177.300 0.143 0.000 1.223 261 P CA -0.090 63.104 63.100 0.156 0.000 0.784 261 P CB 0.830 32.597 31.700 0.112 0.000 0.923 262 E N 1.595 121.868 120.200 0.123 0.000 2.058 262 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 262 E C 1.501 178.167 176.600 0.110 0.000 0.997 262 E CA 1.254 57.717 56.400 0.106 0.000 0.801 262 E CB -0.266 29.488 29.700 0.089 0.000 0.746 262 E HN 0.384 nan 8.360 nan 0.000 0.450 263 L N 0.306 121.610 121.223 0.135 0.000 2.291 263 L HA -0.104 4.235 4.340 -0.001 0.000 0.214 263 L C 2.441 179.470 176.870 0.265 0.000 1.120 263 L CA 0.216 55.176 54.840 0.200 0.000 0.799 263 L CB -0.130 42.082 42.059 0.255 0.000 0.925 263 L HN 0.100 nan 8.230 nan 0.000 0.446 264 V N 0.167 120.193 119.914 0.185 0.000 2.323 264 V HA -0.243 3.877 4.120 -0.001 0.000 0.244 264 V C 2.390 178.521 176.094 0.062 0.000 1.041 264 V CA 1.441 63.846 62.300 0.176 0.000 1.025 264 V CB -0.203 31.706 31.823 0.143 0.000 0.656 264 V HN 0.321 nan 8.190 nan 0.000 0.451 265 L N -0.318 120.916 121.223 0.019 0.000 2.046 265 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 265 L C 2.580 179.397 176.870 -0.088 0.000 1.077 265 L CA 1.759 56.554 54.840 -0.074 0.000 0.747 265 L CB -0.658 41.408 42.059 0.011 0.000 0.896 265 L HN 0.392 nan 8.230 nan 0.000 0.432 266 E N -0.463 119.737 120.200 -0.001 0.000 2.085 266 E HA -0.276 4.074 4.350 -0.001 0.000 0.194 266 E C 2.005 178.581 176.600 -0.039 0.000 0.994 266 E CA 1.612 58.003 56.400 -0.014 0.000 0.801 266 E CB -0.191 29.530 29.700 0.035 0.000 0.743 266 E HN 0.404 nan 8.360 nan 0.000 0.453 267 F N 0.339 120.215 119.950 -0.124 0.000 2.206 267 F HA 0.037 4.564 4.527 -0.001 0.000 0.298 267 F C 1.789 177.410 175.800 -0.298 0.000 1.090 267 F CA 1.434 59.330 58.000 -0.175 0.000 1.323 267 F CB 0.159 39.112 39.000 -0.079 0.000 1.028 267 F HN -0.085 nan 8.300 nan 0.000 0.492 268 A N -0.457 122.037 122.820 -0.542 0.000 2.508 268 A HA 0.232 4.551 4.320 -0.001 0.000 0.250 268 A C 1.963 179.008 177.584 -0.898 0.000 1.208 268 A CA 0.008 51.468 52.037 -0.962 0.000 0.960 268 A CB -0.567 17.665 19.000 -1.280 0.000 1.099 268 A HN 0.309 nan 8.150 nan 0.000 0.542 269 R N 0.807 120.942 120.500 -0.607 0.000 2.133 269 R HA -0.270 4.070 4.340 -0.001 0.000 0.247 269 R C 1.839 177.841 176.300 -0.496 0.000 1.151 269 R CA 2.227 58.054 56.100 -0.456 0.000 0.971 269 R CB -0.129 30.018 30.300 -0.255 0.000 0.866 269 R HN 0.450 nan 8.270 nan 0.000 0.447 270 E N -0.210 119.567 120.200 -0.705 0.000 2.118 270 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 270 E C 1.194 177.424 176.600 -0.618 0.000 0.992 270 E CA 1.740 57.726 56.400 -0.691 0.000 0.804 270 E CB -0.253 28.849 29.700 -0.997 0.000 0.741 270 E HN 0.587 nan 8.360 nan 0.000 0.458 271 Y N -0.408 119.529 120.300 -0.605 0.000 2.510 271 Y HA 0.285 4.834 4.550 -0.001 0.000 0.273 271 Y C 0.767 176.491 175.900 -0.293 0.000 1.119 271 Y CA -0.164 57.550 58.100 -0.644 0.000 1.286 271 Y CB -0.145 37.785 38.460 -0.882 0.000 1.061 271 Y HN -0.071 nan 8.280 nan 0.000 0.542 272 L N 1.661 122.734 121.223 -0.250 0.000 2.464 272 L HA 0.215 4.555 4.340 -0.001 0.000 0.264 272 L C -2.032 174.797 176.870 -0.067 0.000 1.199 272 L CA -1.996 52.719 54.840 -0.207 0.000 0.818 272 L CB 0.093 41.862 42.059 -0.484 0.000 1.102 272 L HN -0.137 nan 8.230 nan 0.000 0.473 273 P HA -0.024 nan 4.420 nan 0.000 0.265 273 P C 0.327 177.668 177.300 0.068 0.000 1.193 273 P CA 0.037 63.146 63.100 0.016 0.000 0.765 273 P CB 0.590 32.285 31.700 -0.007 0.000 0.823 274 E N 2.784 123.013 120.200 0.049 0.000 2.048 274 E HA -0.278 4.072 4.350 -0.001 0.000 0.202 274 E C 0.073 176.695 176.600 0.037 0.000 1.021 274 E CA 1.665 58.090 56.400 0.042 0.000 0.825 274 E CB -0.204 29.503 29.700 0.013 0.000 0.756 274 E HN 0.487 nan 8.360 nan 0.000 0.454 275 N N 0.026 118.728 118.700 0.005 0.000 2.575 275 N HA 0.057 4.797 4.740 -0.001 0.000 0.275 275 N C 0.306 175.761 175.510 -0.092 0.000 1.202 275 N CA -0.095 52.917 53.050 -0.064 0.000 0.945 275 N CB 0.212 38.674 38.487 -0.043 0.000 1.247 275 N HN 0.347 nan 8.380 nan 0.000 0.510 276 Y N 0.248 120.498 120.300 -0.083 0.000 2.207 276 Y HA -0.156 4.394 4.550 -0.001 0.000 0.287 276 Y C 1.998 177.941 175.900 0.071 0.000 1.156 276 Y CA 1.069 59.068 58.100 -0.167 0.000 1.182 276 Y CB -0.130 38.083 38.460 -0.412 0.000 0.979 276 Y HN -0.030 nan 8.280 nan 0.000 0.521 277 K N 0.549 120.302 120.400 -1.079 0.000 2.360 277 K HA -0.162 4.158 4.320 -0.001 0.000 0.201 277 K C 0.973 177.456 176.600 -0.196 0.000 1.046 277 K CA 1.410 57.310 56.287 -0.645 0.000 0.945 277 K CB -0.190 31.872 32.500 -0.730 0.000 0.750 277 K HN 0.404 nan 8.250 nan 0.000 0.464 278 D N 1.165 121.490 120.400 -0.123 0.000 2.219 278 D HA -0.140 4.500 4.640 -0.001 0.000 0.205 278 D C 0.908 177.222 176.300 0.023 0.000 0.970 278 D CA 0.958 54.936 54.000 -0.035 0.000 0.851 278 D CB -0.080 40.709 40.800 -0.020 0.000 0.943 278 D HN 0.294 nan 8.370 nan 0.000 0.488 279 D N -0.164 120.294 120.400 0.096 0.000 2.347 279 D HA -0.033 4.607 4.640 -0.001 0.000 0.215 279 D C 1.983 178.320 176.300 0.062 0.000 0.976 279 D CA 0.111 54.170 54.000 0.100 0.000 0.884 279 D CB 0.045 40.940 40.800 0.158 0.000 0.915 279 D HN 0.149 nan 8.370 nan 0.000 0.526 280 M N 0.431 120.068 119.600 0.062 0.000 2.117 280 M HA -0.125 4.354 4.480 -0.001 0.000 0.262 280 M C 2.332 178.636 176.300 0.008 0.000 1.065 280 M CA 0.805 56.124 55.300 0.031 0.000 1.114 280 M CB -0.987 31.625 32.600 0.020 0.000 1.361 280 M HN -0.058 nan 8.290 nan 0.000 0.408 281 S N 0.333 116.036 115.700 0.005 0.000 2.365 281 S HA -0.203 4.267 4.470 -0.001 0.000 0.225 281 S C 1.717 176.316 174.600 -0.002 0.000 1.039 281 S CA 1.791 59.992 58.200 0.002 0.000 1.033 281 S CB -0.079 63.121 63.200 0.001 0.000 0.887 281 S HN 0.544 nan 8.310 nan 0.000 0.447 282 E N 0.260 120.459 120.200 -0.001 0.000 2.107 282 E HA -0.012 4.338 4.350 -0.001 0.000 0.191 282 E C 1.995 178.589 176.600 -0.011 0.000 0.982 282 E CA 1.129 57.525 56.400 -0.007 0.000 0.809 282 E CB -0.218 29.479 29.700 -0.006 0.000 0.756 282 E HN 0.551 nan 8.360 nan 0.000 0.459 283 I N 1.466 122.031 120.570 -0.007 0.000 2.423 283 I HA -0.290 3.880 4.170 -0.001 0.000 0.254 283 I C 1.949 178.065 176.117 -0.001 0.000 1.151 283 I CA 1.170 62.472 61.300 0.003 0.000 1.421 283 I CB -0.179 37.813 38.000 -0.013 0.000 1.079 283 I HN 0.110 nan 8.210 nan 0.000 0.431 284 Q N 0.547 120.336 119.800 -0.018 0.000 2.515 284 Q HA -0.104 4.236 4.340 -0.001 0.000 0.212 284 Q C 0.472 176.445 176.000 -0.046 0.000 0.970 284 Q CA -0.018 55.764 55.803 -0.035 0.000 0.941 284 Q CB -0.169 28.561 28.738 -0.013 0.000 0.998 284 Q HN 0.300 nan 8.270 nan 0.000 0.518 285 E N 2.680 122.855 120.200 -0.042 0.000 2.900 285 E HA -0.159 4.190 4.350 -0.001 0.000 0.259 285 E C -0.334 176.222 176.600 -0.074 0.000 0.918 285 E CA 0.494 56.859 56.400 -0.058 0.000 0.960 285 E CB 0.338 29.985 29.700 -0.088 0.000 0.908 285 E HN 0.065 nan 8.360 nan 0.000 0.511 286 K N 5.059 125.425 120.400 -0.057 0.000 2.326 286 K HA 0.263 4.582 4.320 -0.001 0.000 0.275 286 K C -0.055 176.505 176.600 -0.066 0.000 1.018 286 K CA -0.427 55.826 56.287 -0.057 0.000 0.962 286 K CB 0.383 32.881 32.500 -0.004 0.000 0.953 286 K HN 0.582 nan 8.250 nan 0.000 0.475 287 I N -0.263 120.259 120.570 -0.080 0.000 2.910 287 I HA 0.342 4.512 4.170 -0.001 0.000 0.310 287 I C -0.326 175.786 176.117 -0.007 0.000 1.043 287 I CA -0.978 60.270 61.300 -0.086 0.000 1.053 287 I CB 2.070 39.998 38.000 -0.121 0.000 1.242 287 I HN 0.590 nan 8.210 nan 0.000 0.452 288 D N 2.099 122.484 120.400 -0.025 0.000 2.277 288 D HA 0.157 4.797 4.640 -0.001 0.000 0.209 288 D C -0.095 176.382 176.300 0.296 0.000 0.970 288 D CA 1.425 55.511 54.000 0.142 0.000 0.874 288 D CB 0.433 41.356 40.800 0.206 0.000 0.982 288 D HN 0.543 nan 8.370 nan 0.000 0.504 289 F N -1.352 118.684 119.950 0.145 0.000 2.686 289 F HA 0.562 5.089 4.527 -0.001 0.000 0.311 289 F C -1.495 174.417 175.800 0.187 0.000 1.128 289 F CA -1.413 56.713 58.000 0.210 0.000 0.946 289 F CB 1.128 40.327 39.000 0.332 0.000 1.336 289 F HN -0.405 nan 8.300 nan 0.000 0.457 290 V N 1.702 121.885 119.914 0.449 0.000 2.417 290 V HA 0.740 4.859 4.120 -0.001 0.000 0.291 290 V C 0.293 176.671 176.094 0.473 0.000 1.024 290 V CA -0.435 62.060 62.300 0.326 0.000 0.861 290 V CB 1.265 33.276 31.823 0.313 0.000 0.985 290 V HN 1.144 nan 8.190 nan 0.000 0.436 291 G N 5.082 114.079 108.800 0.328 0.000 2.332 291 G HA2 0.655 4.614 3.960 -0.001 0.000 0.310 291 G HA3 0.655 4.614 3.960 -0.001 0.000 0.310 291 G C -0.903 174.114 174.900 0.196 0.000 1.123 291 G CA -0.438 44.840 45.100 0.296 0.000 0.873 291 G HN 0.580 nan 8.290 nan 0.000 0.460 292 L N 2.542 123.917 121.223 0.252 0.000 2.341 292 L HA 0.412 4.752 4.340 -0.001 0.000 0.278 292 L C -0.686 176.330 176.870 0.243 0.000 1.005 292 L CA -1.185 53.825 54.840 0.285 0.000 0.818 292 L CB 2.045 44.291 42.059 0.312 0.000 1.259 292 L HN 0.375 nan 8.230 nan 0.000 0.418 293 N N 1.930 120.774 118.700 0.239 0.000 2.456 293 N HA 0.494 5.234 4.740 -0.001 0.000 0.296 293 N C -1.431 174.250 175.510 0.285 0.000 1.102 293 N CA -0.321 52.853 53.050 0.207 0.000 0.924 293 N CB 1.975 40.585 38.487 0.205 0.000 1.186 293 N HN 0.419 nan 8.380 nan 0.000 0.492 294 Y N 1.068 121.392 120.300 0.040 0.000 2.399 294 Y HA 0.314 4.864 4.550 -0.001 0.000 0.327 294 Y C -1.117 174.743 175.900 -0.066 0.000 1.111 294 Y CA -0.537 57.621 58.100 0.097 0.000 1.047 294 Y CB 0.637 39.188 38.460 0.151 0.000 1.259 294 Y HN 0.584 nan 8.280 nan 0.000 0.434 295 Y N 1.940 121.858 120.300 -0.637 0.000 2.572 295 Y HA 0.331 4.881 4.550 -0.001 0.000 0.274 295 Y C 0.544 176.228 175.900 -0.361 0.000 1.135 295 Y CA 0.545 58.481 58.100 -0.274 0.000 1.230 295 Y CB 1.046 39.479 38.460 -0.045 0.000 1.293 295 Y HN 0.530 nan 8.280 nan 0.000 0.501 296 S N -0.836 114.501 115.700 -0.605 0.000 2.570 296 S HA 0.812 5.281 4.470 -0.001 0.000 0.270 296 S C -0.491 173.878 174.600 -0.384 0.000 1.149 296 S CA -0.494 57.529 58.200 -0.295 0.000 0.837 296 S CB 1.809 64.865 63.200 -0.240 0.000 1.124 296 S HN 0.237 nan 8.310 nan 0.000 0.465 297 G N 0.422 108.989 108.800 -0.389 0.000 2.481 297 G HA2 0.715 4.675 3.960 -0.001 0.000 0.315 297 G HA3 0.715 4.675 3.960 -0.001 0.000 0.315 297 G C -1.485 172.886 174.900 -0.883 0.000 1.231 297 G CA -0.643 44.221 45.100 -0.393 0.000 0.968 297 G HN 0.732 nan 8.290 nan 0.000 0.482 298 H N 0.699 119.595 119.070 -0.291 0.000 2.759 298 H HA 0.332 4.888 4.556 -0.001 0.000 0.354 298 H C -1.189 174.005 175.328 -0.222 0.000 1.074 298 H CA -0.599 55.230 56.048 -0.366 0.000 1.226 298 H CB 2.556 31.876 29.762 -0.737 0.000 1.648 298 H HN 0.396 nan 8.280 nan 0.000 0.529 299 L N 3.162 124.340 121.223 -0.074 0.000 2.292 299 L HA 0.394 4.734 4.340 -0.001 0.000 0.284 299 L C -0.787 176.114 176.870 0.051 0.000 1.065 299 L CA -0.339 54.497 54.840 -0.007 0.000 0.806 299 L CB 0.961 43.028 42.059 0.014 0.000 1.175 299 L HN 0.374 nan 8.230 nan 0.000 0.431 300 V N 5.374 125.348 119.914 0.100 0.000 2.709 300 V HA 0.580 4.699 4.120 -0.001 0.000 0.308 300 V C -0.567 175.610 176.094 0.138 0.000 1.062 300 V CA -0.773 61.633 62.300 0.175 0.000 0.901 300 V CB 2.035 33.968 31.823 0.184 0.000 1.003 300 V HN 0.865 nan 8.190 nan 0.000 0.425 301 K N 3.448 123.936 120.400 0.146 0.000 2.400 301 K HA 0.641 4.961 4.320 -0.001 0.000 0.246 301 K C -0.977 175.705 176.600 0.136 0.000 0.995 301 K CA -0.761 55.606 56.287 0.133 0.000 0.840 301 K CB 2.411 34.980 32.500 0.116 0.000 1.293 301 K HN 0.414 nan 8.250 nan 0.000 0.445 302 F N 2.235 122.192 119.950 0.012 0.000 2.504 302 F HA 0.187 4.713 4.527 -0.001 0.000 0.369 302 F C -0.524 175.268 175.800 -0.015 0.000 1.082 302 F CA 0.317 58.307 58.000 -0.016 0.000 1.216 302 F CB 0.789 39.775 39.000 -0.024 0.000 1.108 302 F HN 0.607 nan 8.300 nan 0.000 0.554 303 D N 8.887 128.845 120.400 -0.738 0.000 2.473 303 D HA 0.244 4.883 4.640 -0.001 0.000 0.253 303 D C -2.109 173.767 176.300 -0.707 0.000 1.233 303 D CA -2.047 51.650 54.000 -0.505 0.000 0.908 303 D CB 2.054 42.710 40.800 -0.239 0.000 1.170 303 D HN 0.265 nan 8.370 nan 0.000 0.558 304 P HA -0.003 nan 4.420 nan 0.000 0.230 304 P C 0.172 177.340 177.300 -0.220 0.000 1.158 304 P CA 0.628 63.485 63.100 -0.404 0.000 0.769 304 P CB 0.747 32.409 31.700 -0.063 0.000 0.807 305 D N -0.448 119.839 120.400 -0.189 0.000 2.355 305 D HA 0.149 4.788 4.640 -0.001 0.000 0.206 305 D C 1.093 177.319 176.300 -0.125 0.000 1.010 305 D CA 0.148 54.077 54.000 -0.118 0.000 0.875 305 D CB -0.296 40.457 40.800 -0.078 0.000 0.966 305 D HN 0.095 nan 8.370 nan 0.000 0.512 306 A N 1.247 123.964 122.820 -0.171 0.000 2.366 306 A HA 0.309 4.628 4.320 -0.001 0.000 0.249 306 A C -1.270 176.232 177.584 -0.135 0.000 1.084 306 A CA -0.872 51.075 52.037 -0.150 0.000 0.794 306 A CB 0.116 19.010 19.000 -0.178 0.000 1.034 306 A HN -0.067 nan 8.150 nan 0.000 0.491 307 P HA -0.211 nan 4.420 nan 0.000 0.214 307 P C 1.091 178.352 177.300 -0.065 0.000 1.172 307 P CA 2.718 65.796 63.100 -0.036 0.000 0.925 307 P CB 0.111 31.812 31.700 0.001 0.000 0.793 308 A N -2.451 120.248 122.820 -0.202 0.000 2.370 308 A HA 0.223 4.542 4.320 -0.001 0.000 0.238 308 A C 0.594 177.874 177.584 -0.507 0.000 1.289 308 A CA 0.111 51.865 52.037 -0.472 0.000 0.885 308 A CB -0.553 17.930 19.000 -0.862 0.000 0.961 308 A HN 0.008 nan 8.150 nan 0.000 0.499 309 K N -2.343 117.839 120.400 -0.363 0.000 3.391 309 K HA -0.127 4.192 4.320 -0.001 0.000 0.307 309 K C -0.153 176.156 176.600 -0.486 0.000 1.304 309 K CA 1.049 57.053 56.287 -0.473 0.000 0.904 309 K CB -3.035 29.209 32.500 -0.427 0.000 1.293 309 K HN 0.806 nan 8.250 nan 0.000 0.470 310 V N 0.234 119.950 119.914 -0.330 0.000 2.789 310 V HA 0.826 4.946 4.120 -0.001 0.000 0.311 310 V C -0.051 175.970 176.094 -0.122 0.000 1.073 310 V CA -0.155 62.038 62.300 -0.178 0.000 0.921 310 V CB 2.417 34.203 31.823 -0.062 0.000 1.009 310 V HN 0.527 nan 8.190 nan 0.000 0.426 311 S N 2.944 118.628 115.700 -0.027 0.000 2.569 311 S HA 0.801 5.271 4.470 -0.001 0.000 0.280 311 S C -1.133 173.619 174.600 0.253 0.000 1.111 311 S CA -0.669 57.535 58.200 0.006 0.000 0.887 311 S CB 1.763 64.948 63.200 -0.025 0.000 1.095 311 S HN 0.261 nan 8.310 nan 0.000 0.476 312 F N 1.166 121.138 119.950 0.037 0.000 2.399 312 F HA 0.533 5.060 4.527 -0.001 0.000 0.342 312 F C 0.199 176.048 175.800 0.081 0.000 1.106 312 F CA -1.656 56.396 58.000 0.087 0.000 1.196 312 F CB 1.240 40.307 39.000 0.111 0.000 1.163 312 F HN 0.401 nan 8.300 nan 0.000 0.547 313 V N 2.909 122.975 119.914 0.254 0.000 2.407 313 V HA 0.186 4.306 4.120 -0.001 0.000 0.291 313 V C 0.083 176.259 176.094 0.137 0.000 1.018 313 V CA -1.136 61.260 62.300 0.160 0.000 0.842 313 V CB 1.377 33.269 31.823 0.114 0.000 0.996 313 V HN 0.665 nan 8.190 nan 0.000 0.426 314 E N 4.249 124.531 120.200 0.136 0.000 2.413 314 E HA 0.196 4.546 4.350 -0.001 0.000 0.263 314 E C -0.141 176.513 176.600 0.090 0.000 1.015 314 E CA 0.021 56.494 56.400 0.121 0.000 0.916 314 E CB 0.722 30.494 29.700 0.121 0.000 0.947 314 E HN 0.508 nan 8.360 nan 0.000 0.440 315 R N 2.140 122.689 120.500 0.081 0.000 2.832 315 R HA 0.216 4.556 4.340 -0.001 0.000 0.271 315 R C -0.932 175.411 176.300 0.072 0.000 0.996 315 R CA -0.843 55.297 56.100 0.067 0.000 0.977 315 R CB 1.068 31.400 30.300 0.053 0.000 1.168 315 R HN 0.472 nan 8.270 nan 0.000 0.482 316 D N 2.617 123.056 120.400 0.065 0.000 2.619 316 D HA 0.148 4.788 4.640 -0.001 0.000 0.224 316 D C -0.479 175.863 176.300 0.070 0.000 1.133 316 D CA 0.189 54.229 54.000 0.066 0.000 1.017 316 D CB 0.326 41.160 40.800 0.057 0.000 1.077 316 D HN -0.065 nan 8.370 nan 0.000 0.503 317 L N 1.376 122.648 121.223 0.082 0.000 2.323 317 L HA 0.488 4.828 4.340 -0.001 0.000 0.265 317 L C -2.174 174.763 176.870 0.111 0.000 1.012 317 L CA -2.494 52.402 54.840 0.093 0.000 0.820 317 L CB 1.415 43.531 42.059 0.096 0.000 1.334 317 L HN -0.081 nan 8.230 nan 0.000 0.427 318 P HA 0.247 nan 4.420 nan 0.000 0.266 318 P C -1.200 176.212 177.300 0.187 0.000 1.195 318 P CA 0.009 63.201 63.100 0.153 0.000 0.768 318 P CB 0.480 32.281 31.700 0.167 0.000 0.838 319 K N 0.361 120.871 120.400 0.184 0.000 2.435 319 K HA 0.494 4.814 4.320 -0.001 0.000 0.251 319 K C 0.345 177.016 176.600 0.117 0.000 0.954 319 K CA -0.785 55.602 56.287 0.166 0.000 0.820 319 K CB 1.687 34.261 32.500 0.125 0.000 1.292 319 K HN 0.450 nan 8.250 nan 0.000 0.436 320 T N -1.934 112.601 114.554 -0.033 0.000 2.771 320 T HA 0.244 4.594 4.350 -0.001 0.000 0.290 320 T C 1.248 175.738 174.700 -0.350 0.000 1.005 320 T CA -0.112 61.730 62.100 -0.429 0.000 0.944 320 T CB 0.842 69.291 68.868 -0.698 0.000 1.147 320 T HN 0.558 nan 8.240 nan 0.000 0.534 321 A N -0.023 122.500 122.820 -0.495 0.000 2.216 321 A HA 0.096 4.416 4.320 -0.001 0.000 0.214 321 A C 2.136 179.507 177.584 -0.355 0.000 1.160 321 A CA 0.639 52.493 52.037 -0.304 0.000 0.725 321 A CB -0.858 17.985 19.000 -0.262 0.000 0.784 321 A HN 0.741 nan 8.150 nan 0.000 0.472 322 M N -1.669 117.583 119.600 -0.579 0.000 2.556 322 M HA 0.132 4.612 4.480 -0.001 0.000 0.245 322 M C 1.557 177.603 176.300 -0.423 0.000 1.128 322 M CA 0.975 55.827 55.300 -0.746 0.000 1.069 322 M CB -0.854 30.587 32.600 -1.932 0.000 1.469 322 M HN 0.742 nan 8.290 nan 0.000 0.494 323 G N -0.156 108.530 108.800 -0.191 0.000 2.159 323 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.256 323 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.256 323 G C -0.544 174.503 174.900 0.246 0.000 0.977 323 G CA -0.273 44.858 45.100 0.052 0.000 0.652 323 G HN 0.418 nan 8.290 nan 0.000 0.531 324 W N 1.880 123.216 121.300 0.060 0.000 2.311 324 W HA 0.602 5.262 4.660 -0.000 0.000 0.310 324 W C 0.578 177.141 176.519 0.073 0.000 1.274 324 W CA -1.741 55.651 57.345 0.079 0.000 1.215 324 W CB 0.034 29.553 29.460 0.099 0.000 1.227 324 W HN 0.232 nan 8.180 nan 0.000 0.523 325 E N 2.434 122.780 120.200 0.243 0.000 2.415 325 E HA 0.080 4.430 4.350 -0.001 0.000 0.263 325 E C -0.100 176.637 176.600 0.229 0.000 0.995 325 E CA 0.076 56.577 56.400 0.168 0.000 0.915 325 E CB 0.740 30.474 29.700 0.058 0.000 0.951 325 E HN 0.248 nan 8.360 nan 0.000 0.449 326 I N 3.987 124.725 120.570 0.279 0.000 2.308 326 I HA 0.063 4.232 4.170 -0.001 0.000 0.293 326 I C -0.592 175.682 176.117 0.262 0.000 1.078 326 I CA -0.336 61.182 61.300 0.363 0.000 1.292 326 I CB 0.557 38.805 38.000 0.414 0.000 1.423 326 I HN 0.210 nan 8.210 nan 0.000 0.493 327 V N 8.622 128.720 119.914 0.306 0.000 2.383 327 V HA 0.196 4.316 4.120 -0.001 0.000 0.264 327 V C -1.863 174.370 176.094 0.232 0.000 1.001 327 V CA -0.961 61.500 62.300 0.268 0.000 0.828 327 V CB 0.997 33.024 31.823 0.340 0.000 1.069 327 V HN 0.545 nan 8.190 nan 0.000 0.451 328 P HA -0.122 nan 4.420 nan 0.000 0.217 328 P C 1.703 178.853 177.300 -0.250 0.000 1.151 328 P CA 0.942 63.709 63.100 -0.554 0.000 0.828 328 P CB 0.290 31.549 31.700 -0.734 0.000 0.788 329 E N 0.400 120.526 120.200 -0.124 0.000 2.273 329 E HA -0.189 4.161 4.350 -0.001 0.000 0.198 329 E C 2.033 178.500 176.600 -0.221 0.000 1.002 329 E CA 1.858 58.174 56.400 -0.141 0.000 0.828 329 E CB -1.723 27.994 29.700 0.029 0.000 0.747 329 E HN 0.215 nan 8.360 nan 0.000 0.491 330 G N 1.919 110.602 108.800 -0.195 0.000 2.469 330 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.220 330 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.220 330 G C 1.644 176.085 174.900 -0.765 0.000 1.136 330 G CA 0.966 45.786 45.100 -0.466 0.000 0.759 330 G HN 0.396 nan 8.290 nan 0.000 0.562 331 I N -1.102 118.981 120.570 -0.812 0.000 2.500 331 I HA -0.001 4.168 4.170 -0.001 0.000 0.252 331 I C 2.364 178.330 176.117 -0.251 0.000 1.142 331 I CA 0.700 61.634 61.300 -0.610 0.000 1.451 331 I CB -0.010 37.875 38.000 -0.192 0.000 1.093 331 I HN 0.346 nan 8.210 nan 0.000 0.430 332 Y N 0.496 120.567 120.300 -0.382 0.000 2.145 332 Y HA -0.284 4.265 4.550 -0.001 0.000 0.286 332 Y C 1.994 177.658 175.900 -0.393 0.000 1.145 332 Y CA 1.894 59.739 58.100 -0.425 0.000 1.148 332 Y CB -0.603 37.482 38.460 -0.625 0.000 0.981 332 Y HN 0.158 nan 8.280 nan 0.000 0.507 333 W N -0.199 120.857 121.300 -0.406 0.000 2.388 333 W HA -0.159 4.501 4.660 -0.001 0.000 0.294 333 W C 2.265 178.620 176.519 -0.273 0.000 1.212 333 W CA 0.684 57.760 57.345 -0.449 0.000 1.271 333 W CB -0.362 28.776 29.460 -0.537 0.000 1.126 333 W HN 0.136 nan 8.180 nan 0.000 0.535 334 I N 0.230 120.803 120.570 0.004 0.000 2.394 334 I HA -0.222 3.947 4.170 -0.001 0.000 0.251 334 I C 2.049 178.239 176.117 0.122 0.000 1.136 334 I CA 1.562 62.959 61.300 0.163 0.000 1.425 334 I CB -0.357 37.775 38.000 0.220 0.000 1.079 334 I HN -0.055 nan 8.210 nan 0.000 0.425 335 L N -0.204 121.001 121.223 -0.031 0.000 2.044 335 L HA -0.149 4.191 4.340 -0.001 0.000 0.205 335 L C 2.501 179.308 176.870 -0.105 0.000 1.075 335 L CA 0.874 55.683 54.840 -0.051 0.000 0.747 335 L CB -0.729 41.289 42.059 -0.068 0.000 0.903 335 L HN 0.049 nan 8.230 nan 0.000 0.435 336 K N 0.358 120.618 120.400 -0.233 0.000 2.032 336 K HA -0.208 4.111 4.320 -0.001 0.000 0.209 336 K C 2.085 178.656 176.600 -0.048 0.000 1.048 336 K CA 1.348 57.511 56.287 -0.207 0.000 0.927 336 K CB -0.324 31.975 32.500 -0.335 0.000 0.712 336 K HN 0.035 nan 8.250 nan 0.000 0.441 337 K N 1.025 121.449 120.400 0.040 0.000 2.032 337 K HA -0.088 4.231 4.320 -0.001 0.000 0.209 337 K C 2.036 178.740 176.600 0.174 0.000 1.048 337 K CA 0.906 57.280 56.287 0.145 0.000 0.927 337 K CB -0.654 31.985 32.500 0.230 0.000 0.712 337 K HN -0.026 nan 8.250 nan 0.000 0.441 338 V N 0.825 120.785 119.914 0.077 0.000 2.407 338 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 338 V C 2.210 178.261 176.094 -0.073 0.000 1.055 338 V CA 2.125 64.305 62.300 -0.199 0.000 1.049 338 V CB -0.290 31.236 31.823 -0.495 0.000 0.662 338 V HN 0.415 nan 8.190 nan 0.000 0.455 339 K N -0.103 120.265 120.400 -0.054 0.000 2.057 339 K HA -0.239 4.081 4.320 -0.001 0.000 0.206 339 K C 2.203 178.767 176.600 -0.059 0.000 1.050 339 K CA 2.041 58.296 56.287 -0.054 0.000 0.935 339 K CB -0.309 32.158 32.500 -0.056 0.000 0.715 339 K HN 0.655 nan 8.250 nan 0.000 0.439 340 E N 0.253 120.426 120.200 -0.045 0.000 2.150 340 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 340 E C 1.396 177.935 176.600 -0.102 0.000 0.985 340 E CA 1.245 57.614 56.400 -0.051 0.000 0.814 340 E CB 0.202 29.889 29.700 -0.021 0.000 0.752 340 E HN 0.421 nan 8.360 nan 0.000 0.466 341 E N -1.397 118.717 120.200 -0.143 0.000 2.166 341 E HA -0.057 4.293 4.350 -0.001 0.000 0.192 341 E C 0.728 176.939 176.600 -0.649 0.000 0.967 341 E CA 0.609 56.770 56.400 -0.398 0.000 0.840 341 E CB 0.345 29.802 29.700 -0.406 0.000 0.795 341 E HN 0.326 nan 8.360 nan 0.000 0.470 342 Y N -0.547 119.680 120.300 -0.122 0.000 2.540 342 Y HA 0.249 4.799 4.550 -0.001 0.000 0.257 342 Y C 0.041 175.681 175.900 -0.434 0.000 1.090 342 Y CA -0.628 57.277 58.100 -0.326 0.000 1.242 342 Y CB 0.558 38.777 38.460 -0.401 0.000 1.325 342 Y HN -0.132 nan 8.280 nan 0.000 0.544 343 N N 1.069 119.689 118.700 -0.133 0.000 2.716 343 N HA -0.137 4.602 4.740 -0.001 0.000 0.250 343 N C -2.688 172.754 175.510 -0.113 0.000 1.033 343 N CA 0.606 53.591 53.050 -0.109 0.000 0.727 343 N CB -0.922 37.512 38.487 -0.088 0.000 0.950 343 N HN 0.281 nan 8.380 nan 0.000 0.541 344 P HA 0.048 nan 4.420 nan 0.000 0.267 344 P C -1.465 175.887 177.300 0.087 0.000 1.200 344 P CA -0.804 62.319 63.100 0.038 0.000 0.772 344 P CB 0.305 32.087 31.700 0.137 0.000 0.855 345 P HA -0.029 nan 4.420 nan 0.000 0.221 345 P C 0.072 177.443 177.300 0.119 0.000 1.150 345 P CA 1.413 64.585 63.100 0.120 0.000 0.800 345 P CB 0.638 32.425 31.700 0.146 0.000 0.787 346 E N -1.385 118.919 120.200 0.173 0.000 2.390 346 E HA 0.517 4.867 4.350 -0.001 0.000 0.277 346 E C -1.449 175.266 176.600 0.190 0.000 0.939 346 E CA -0.945 55.539 56.400 0.140 0.000 0.769 346 E CB 2.986 32.806 29.700 0.199 0.000 1.251 346 E HN -0.328 nan 8.360 nan 0.000 0.450 347 V N 1.920 121.864 119.914 0.050 0.000 2.841 347 V HA 0.453 4.573 4.120 -0.001 0.000 0.310 347 V C -1.545 174.508 176.094 -0.068 0.000 1.090 347 V CA -0.831 61.544 62.300 0.124 0.000 0.930 347 V CB 1.428 33.306 31.823 0.091 0.000 1.014 347 V HN 0.582 nan 8.190 nan 0.000 0.425 348 Y N 2.934 123.326 120.300 0.154 0.000 2.485 348 Y HA 0.587 5.136 4.550 -0.001 0.000 0.345 348 Y C 0.028 176.027 175.900 0.165 0.000 0.998 348 Y CA -1.088 57.073 58.100 0.102 0.000 1.059 348 Y CB 1.912 40.391 38.460 0.031 0.000 1.234 348 Y HN 0.349 nan 8.280 nan 0.000 0.461 349 I N 2.977 123.752 120.570 0.342 0.000 2.308 349 I HA 0.079 4.248 4.170 -0.001 0.000 0.293 349 I C 0.946 177.226 176.117 0.270 0.000 1.078 349 I CA 0.079 61.555 61.300 0.294 0.000 1.292 349 I CB 0.581 38.790 38.000 0.348 0.000 1.423 349 I HN 0.808 nan 8.210 nan 0.000 0.493 350 T N 2.085 116.749 114.554 0.183 0.000 3.060 350 T HA 0.289 4.638 4.350 -0.001 0.000 0.249 350 T C 0.503 175.237 174.700 0.057 0.000 1.079 350 T CA -0.011 62.111 62.100 0.037 0.000 1.013 350 T CB 0.397 69.225 68.868 -0.068 0.000 0.975 350 T HN 0.563 nan 8.240 nan 0.000 0.518 351 E N 0.931 121.180 120.200 0.081 0.000 2.354 351 E HA 0.445 4.795 4.350 -0.001 0.000 0.283 351 E C -1.523 174.998 176.600 -0.131 0.000 0.938 351 E CA -0.762 55.693 56.400 0.092 0.000 0.777 351 E CB 1.879 31.687 29.700 0.181 0.000 1.222 351 E HN 0.217 nan 8.360 nan 0.000 0.423 352 N N 1.777 120.378 118.700 -0.164 0.000 2.521 352 N HA 0.521 5.260 4.740 -0.001 0.000 0.269 352 N C -1.276 174.269 175.510 0.058 0.000 1.079 352 N CA -0.140 52.752 53.050 -0.262 0.000 0.980 352 N CB 2.044 40.550 38.487 0.032 0.000 1.667 352 N HN 0.671 nan 8.380 nan 0.000 0.498 353 G N 0.910 109.790 108.800 0.134 0.000 2.321 353 G HA2 0.706 4.666 3.960 -0.001 0.000 0.296 353 G HA3 0.706 4.666 3.960 -0.001 0.000 0.296 353 G C -2.123 172.854 174.900 0.127 0.000 1.287 353 G CA 0.006 45.300 45.100 0.323 0.000 0.846 353 G HN 0.760 nan 8.290 nan 0.000 0.508 354 A N -1.468 121.307 122.820 -0.075 0.000 2.572 354 A HA 0.999 5.319 4.320 -0.001 0.000 0.295 354 A C -0.406 176.664 177.584 -0.857 0.000 1.072 354 A CA 0.249 51.942 52.037 -0.574 0.000 0.691 354 A CB 1.400 19.699 19.000 -1.169 0.000 1.291 354 A HN 2.439 nan 8.150 nan 0.000 0.404 355 A N 0.931 122.930 122.820 -1.369 0.000 2.260 355 A HA 0.802 5.121 4.320 -0.001 0.000 0.314 355 A C -1.052 175.959 177.584 -0.955 0.000 1.257 355 A CA -0.175 51.123 52.037 -1.233 0.000 0.871 355 A CB -0.167 17.981 19.000 -1.419 0.000 1.166 355 A HN 0.723 nan 8.150 nan 0.000 0.522 356 F N 0.157 119.932 119.950 -0.292 0.000 2.611 356 F HA 0.343 4.869 4.527 -0.001 0.000 0.324 356 F C -0.006 175.737 175.800 -0.095 0.000 1.061 356 F CA -0.817 57.087 58.000 -0.159 0.000 0.954 356 F CB 1.625 40.566 39.000 -0.099 0.000 1.301 356 F HN 0.463 nan 8.300 nan 0.000 0.482 357 D N 1.904 122.401 120.400 0.161 0.000 2.541 357 D HA 0.047 4.686 4.640 -0.001 0.000 0.231 357 D C -0.485 175.881 176.300 0.109 0.000 1.163 357 D CA 0.230 54.289 54.000 0.099 0.000 1.077 357 D CB -0.421 40.426 40.800 0.079 0.000 1.110 357 D HN 0.318 nan 8.370 nan 0.000 0.499 358 D N 0.388 120.867 120.400 0.132 0.000 2.399 358 D HA 0.095 4.735 4.640 -0.001 0.000 0.241 358 D C 0.310 176.659 176.300 0.082 0.000 1.133 358 D CA 0.088 54.160 54.000 0.120 0.000 0.890 358 D CB 1.883 42.803 40.800 0.200 0.000 1.201 358 D HN -0.028 nan 8.370 nan 0.000 0.432 359 V N 2.119 122.025 119.914 -0.012 0.000 2.540 359 V HA 0.150 4.270 4.120 -0.001 0.000 0.302 359 V C 0.154 176.130 176.094 -0.197 0.000 1.035 359 V CA -0.922 61.340 62.300 -0.063 0.000 0.873 359 V CB 2.207 34.018 31.823 -0.020 0.000 0.992 359 V HN 0.247 nan 8.190 nan 0.000 0.428 360 V N 4.872 124.618 119.914 -0.280 0.000 2.427 360 V HA 0.312 4.431 4.120 -0.001 0.000 0.268 360 V C 0.689 176.692 176.094 -0.151 0.000 1.046 360 V CA -0.045 62.066 62.300 -0.316 0.000 0.970 360 V CB 1.128 32.739 31.823 -0.352 0.000 1.001 360 V HN 1.053 nan 8.190 nan 0.000 0.476 361 S N 2.940 118.571 115.700 -0.115 0.000 2.707 361 S HA 0.233 4.702 4.470 -0.001 0.000 0.276 361 S C 1.179 175.764 174.600 -0.024 0.000 1.179 361 S CA -0.393 57.792 58.200 -0.024 0.000 0.992 361 S CB 1.422 64.671 63.200 0.082 0.000 1.030 361 S HN 0.571 nan 8.310 nan 0.000 0.554 362 E N 1.118 121.318 120.200 -0.000 0.000 2.147 362 E HA -0.210 4.140 4.350 -0.001 0.000 0.199 362 E C 1.419 178.016 176.600 -0.005 0.000 1.005 362 E CA 1.694 58.091 56.400 -0.005 0.000 0.810 362 E CB -1.172 28.528 29.700 0.001 0.000 0.736 362 E HN 0.945 nan 8.360 nan 0.000 0.460 363 D N -0.726 119.683 120.400 0.016 0.000 2.392 363 D HA 0.047 4.686 4.640 -0.001 0.000 0.228 363 D C 1.452 177.742 176.300 -0.017 0.000 1.003 363 D CA 0.898 54.909 54.000 0.017 0.000 0.917 363 D CB -0.560 40.282 40.800 0.071 0.000 0.890 363 D HN 0.447 nan 8.370 nan 0.000 0.532 364 G N -0.148 108.623 108.800 -0.048 0.000 2.162 364 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.260 364 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.260 364 G C 0.321 175.146 174.900 -0.124 0.000 0.976 364 G CA 0.173 45.226 45.100 -0.078 0.000 0.655 364 G HN 0.418 nan 8.290 nan 0.000 0.533 365 R N -0.683 119.712 120.500 -0.174 0.000 2.607 365 R HA 0.643 4.982 4.340 -0.001 0.000 0.261 365 R C -0.258 175.778 176.300 -0.440 0.000 1.051 365 R CA -0.638 55.272 56.100 -0.316 0.000 1.110 365 R CB 1.390 31.404 30.300 -0.477 0.000 1.158 365 R HN 0.203 nan 8.270 nan 0.000 0.543 366 V N 3.298 122.959 119.914 -0.422 0.000 2.284 366 V HA 0.150 4.269 4.120 -0.001 0.000 0.274 366 V C -0.248 175.670 176.094 -0.294 0.000 1.023 366 V CA -0.689 61.406 62.300 -0.342 0.000 0.808 366 V CB 0.632 32.304 31.823 -0.251 0.000 1.035 366 V HN 0.536 nan 8.190 nan 0.000 0.445 367 H N 4.577 123.626 119.070 -0.035 0.000 3.109 367 H HA 0.206 4.762 4.556 -0.001 0.000 0.266 367 H C -0.118 175.182 175.328 -0.046 0.000 1.334 367 H CA -0.346 55.687 56.048 -0.026 0.000 1.456 367 H CB 0.411 30.152 29.762 -0.036 0.000 1.587 367 H HN 0.746 nan 8.280 nan 0.000 0.500 368 D N 2.403 122.824 120.400 0.034 0.000 3.088 368 D HA 0.024 4.663 4.640 -0.001 0.000 0.310 368 D C 0.801 177.045 176.300 -0.094 0.000 1.351 368 D CA -0.586 53.395 54.000 -0.032 0.000 0.921 368 D CB 0.463 41.266 40.800 0.004 0.000 1.045 368 D HN 0.140 nan 8.370 nan 0.000 0.504 369 Q N 0.831 120.569 119.800 -0.103 0.000 2.234 369 Q HA -0.172 4.168 4.340 -0.001 0.000 0.206 369 Q C 1.564 177.417 176.000 -0.244 0.000 0.980 369 Q CA 1.634 57.343 55.803 -0.156 0.000 0.869 369 Q CB -0.244 28.422 28.738 -0.120 0.000 0.912 369 Q HN 0.541 nan 8.270 nan 0.000 0.436 370 N N 0.054 118.535 118.700 -0.364 0.000 2.120 370 N HA -0.222 4.518 4.740 -0.001 0.000 0.188 370 N C 1.498 176.703 175.510 -0.509 0.000 1.024 370 N CA 1.623 54.307 53.050 -0.610 0.000 0.852 370 N CB -0.543 37.236 38.487 -1.179 0.000 1.003 370 N HN 0.250 nan 8.380 nan 0.000 0.424 371 R N 0.533 120.823 120.500 -0.350 0.000 2.092 371 R HA 0.121 4.460 4.340 -0.001 0.000 0.231 371 R C 2.031 178.349 176.300 0.029 0.000 1.119 371 R CA 0.728 56.885 56.100 0.095 0.000 0.970 371 R CB -0.238 30.169 30.300 0.179 0.000 0.864 371 R HN 0.240 nan 8.270 nan 0.000 0.440 372 I N 1.371 121.826 120.570 -0.191 0.000 2.163 372 I HA -0.298 3.871 4.170 -0.001 0.000 0.243 372 I C 1.599 177.433 176.117 -0.471 0.000 1.085 372 I CA 1.477 62.449 61.300 -0.546 0.000 1.347 372 I CB -0.355 37.190 38.000 -0.759 0.000 1.044 372 I HN 0.201 nan 8.210 nan 0.000 0.408 373 D N -0.024 120.230 120.400 -0.242 0.000 2.117 373 D HA -0.239 4.401 4.640 -0.001 0.000 0.197 373 D C 1.909 178.242 176.300 0.055 0.000 0.987 373 D CA 1.355 55.284 54.000 -0.118 0.000 0.829 373 D CB -0.475 40.281 40.800 -0.074 0.000 0.961 373 D HN 0.377 nan 8.370 nan 0.000 0.460 374 Y N 1.536 121.885 120.300 0.081 0.000 2.097 374 Y HA -0.192 4.358 4.550 -0.001 0.000 0.282 374 Y C 2.224 178.350 175.900 0.376 0.000 1.152 374 Y CA 1.457 59.738 58.100 0.302 0.000 1.136 374 Y CB -0.475 38.228 38.460 0.406 0.000 0.975 374 Y HN -0.098 nan 8.280 nan 0.000 0.498 375 L N 0.285 121.803 121.223 0.492 0.000 2.017 375 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 375 L C 2.618 179.724 176.870 0.392 0.000 1.073 375 L CA 2.031 57.165 54.840 0.491 0.000 0.745 375 L CB -0.692 41.656 42.059 0.482 0.000 0.894 375 L HN 0.161 nan 8.230 nan 0.000 0.432 376 K N 0.427 120.942 120.400 0.192 0.000 2.063 376 K HA -0.212 4.108 4.320 -0.001 0.000 0.208 376 K C 2.116 178.824 176.600 0.181 0.000 1.048 376 K CA 1.496 57.959 56.287 0.293 0.000 0.928 376 K CB -0.121 32.456 32.500 0.129 0.000 0.713 376 K HN 0.279 nan 8.250 nan 0.000 0.442 377 A N 0.203 123.074 122.820 0.086 0.000 1.933 377 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 377 A C 1.643 179.179 177.584 -0.080 0.000 1.175 377 A CA 1.683 53.702 52.037 -0.029 0.000 0.628 377 A CB -0.733 18.202 19.000 -0.108 0.000 0.814 377 A HN 0.465 nan 8.150 nan 0.000 0.444 378 H N -0.692 118.403 119.070 0.043 0.000 2.436 378 H HA 0.127 4.682 4.556 -0.001 0.000 0.294 378 H C 1.861 177.283 175.328 0.157 0.000 1.048 378 H CA 1.462 57.573 56.048 0.104 0.000 1.353 378 H CB -0.106 29.757 29.762 0.169 0.000 1.414 378 H HN 0.450 nan 8.280 nan 0.000 0.536 379 I N -0.196 120.522 120.570 0.246 0.000 2.202 379 I HA -0.177 3.992 4.170 -0.001 0.000 0.242 379 I C 2.704 179.002 176.117 0.303 0.000 1.091 379 I CA 1.206 62.615 61.300 0.183 0.000 1.368 379 I CB -0.513 37.568 38.000 0.134 0.000 1.058 379 I HN 0.371 nan 8.210 nan 0.000 0.410 380 G N 0.153 109.069 108.800 0.194 0.000 2.469 380 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.219 380 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.219 380 G C 1.600 176.592 174.900 0.153 0.000 1.150 380 G CA 0.610 45.784 45.100 0.123 0.000 0.763 380 G HN 0.308 nan 8.290 nan 0.000 0.561 381 Q N 0.235 120.085 119.800 0.083 0.000 2.123 381 Q HA 0.091 4.430 4.340 -0.001 0.000 0.199 381 Q C 3.037 179.105 176.000 0.113 0.000 0.966 381 Q CA 1.180 56.994 55.803 0.019 0.000 0.845 381 Q CB -0.622 28.068 28.738 -0.079 0.000 0.907 381 Q HN 0.449 nan 8.270 nan 0.000 0.439 382 A N 0.255 123.190 122.820 0.193 0.000 1.908 382 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 382 A C 1.880 179.550 177.584 0.142 0.000 1.181 382 A CA 1.515 53.688 52.037 0.226 0.000 0.627 382 A CB -1.176 18.041 19.000 0.362 0.000 0.818 382 A HN 0.570 nan 8.150 nan 0.000 0.445 383 W N 0.832 122.076 121.300 -0.093 0.000 2.338 383 W HA -0.207 4.452 4.660 -0.000 0.000 0.304 383 W C 2.191 178.526 176.519 -0.308 0.000 1.212 383 W CA 2.190 59.244 57.345 -0.486 0.000 1.264 383 W CB -0.032 29.118 29.460 -0.516 0.000 1.142 383 W HN 0.314 nan 8.180 nan 0.000 0.512 384 K N 0.252 120.657 120.400 0.010 0.000 2.057 384 K HA -0.183 4.137 4.320 -0.001 0.000 0.207 384 K C 2.163 178.662 176.600 -0.168 0.000 1.049 384 K CA 1.755 57.932 56.287 -0.183 0.000 0.931 384 K CB -0.535 31.873 32.500 -0.153 0.000 0.714 384 K HN 0.143 nan 8.250 nan 0.000 0.440 385 A N 1.224 124.049 122.820 0.009 0.000 1.933 385 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 385 A C 2.061 179.545 177.584 -0.167 0.000 1.175 385 A CA 1.416 53.436 52.037 -0.028 0.000 0.628 385 A CB -0.522 18.450 19.000 -0.048 0.000 0.814 385 A HN 0.364 nan 8.150 nan 0.000 0.444 386 I N -0.343 120.066 120.570 -0.269 0.000 2.252 386 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 386 I C 2.397 178.270 176.117 -0.407 0.000 1.102 386 I CA 1.047 62.148 61.300 -0.330 0.000 1.385 386 I CB -0.300 37.429 38.000 -0.451 0.000 1.064 386 I HN 0.323 nan 8.210 nan 0.000 0.414 387 Q N 0.743 120.179 119.800 -0.607 0.000 2.226 387 Q HA -0.173 4.167 4.340 -0.001 0.000 0.204 387 Q C 1.303 177.113 176.000 -0.316 0.000 0.975 387 Q CA 1.252 56.716 55.803 -0.566 0.000 0.866 387 Q CB -0.372 27.870 28.738 -0.826 0.000 0.915 387 Q HN 0.617 nan 8.270 nan 0.000 0.440 388 E N -0.871 119.186 120.200 -0.239 0.000 2.444 388 E HA 0.241 4.590 4.350 -0.001 0.000 0.191 388 E C 0.515 177.044 176.600 -0.119 0.000 1.041 388 E CA 0.285 56.600 56.400 -0.141 0.000 0.883 388 E CB 0.554 30.212 29.700 -0.071 0.000 1.024 388 E HN 0.457 nan 8.360 nan 0.000 0.470 389 G N 0.793 109.510 108.800 -0.139 0.000 2.201 389 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.212 389 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.212 389 G C 0.420 175.266 174.900 -0.090 0.000 0.994 389 G CA -0.164 44.873 45.100 -0.104 0.000 0.644 389 G HN 0.144 nan 8.290 nan 0.000 0.508 390 V N 3.239 123.093 119.914 -0.101 0.000 2.529 390 V HA 0.310 4.430 4.120 -0.001 0.000 0.292 390 V C -0.868 175.193 176.094 -0.054 0.000 1.028 390 V CA -0.107 62.149 62.300 -0.074 0.000 1.074 390 V CB 1.096 32.872 31.823 -0.078 0.000 0.958 390 V HN 0.280 nan 8.190 nan 0.000 0.481 391 P HA 0.125 nan 4.420 nan 0.000 0.225 391 P C -0.439 176.836 177.300 -0.041 0.000 1.768 391 P CA -0.359 62.725 63.100 -0.027 0.000 0.943 391 P CB 0.215 31.909 31.700 -0.009 0.000 1.936 392 L N 2.162 123.378 121.223 -0.011 0.000 2.369 392 L HA 0.128 4.467 4.340 -0.001 0.000 0.279 392 L C 1.219 178.074 176.870 -0.024 0.000 1.108 392 L CA 0.588 55.434 54.840 0.010 0.000 0.852 392 L CB 0.515 42.679 42.059 0.175 0.000 1.169 392 L HN -0.114 nan 8.230 nan 0.000 0.452 393 K N 3.809 123.928 120.400 -0.470 0.000 2.367 393 K HA 0.471 4.791 4.320 -0.001 0.000 0.194 393 K C 0.464 176.395 176.600 -1.114 0.000 1.027 393 K CA 0.491 56.378 56.287 -0.667 0.000 1.075 393 K CB 0.682 32.663 32.500 -0.864 0.000 0.845 393 K HN 0.767 nan 8.250 nan 0.000 0.529 394 G N 0.151 108.191 108.800 -1.267 0.000 2.466 394 G HA2 0.364 4.324 3.960 -0.001 0.000 0.291 394 G HA3 0.364 4.324 3.960 -0.001 0.000 0.291 394 G C -2.340 172.251 174.900 -0.515 0.000 1.460 394 G CA -0.719 43.514 45.100 -1.445 0.000 0.791 394 G HN 0.004 nan 8.290 nan 0.000 0.505 395 Y N -0.269 119.672 120.300 -0.598 0.000 2.441 395 Y HA 0.741 5.290 4.550 -0.001 0.000 0.334 395 Y C -2.066 173.789 175.900 -0.076 0.000 1.061 395 Y CA -1.556 56.518 58.100 -0.044 0.000 1.032 395 Y CB 1.765 40.321 38.460 0.159 0.000 1.266 395 Y HN 0.485 nan 8.280 nan 0.000 0.441 396 F N 5.638 125.375 119.950 -0.356 0.000 2.460 396 F HA 0.521 5.048 4.527 -0.001 0.000 0.341 396 F C -0.535 175.085 175.800 -0.300 0.000 1.130 396 F CA -1.109 56.781 58.000 -0.183 0.000 0.962 396 F CB 1.718 40.649 39.000 -0.114 0.000 1.171 396 F HN 0.240 nan 8.300 nan 0.000 0.436 397 V N 3.925 123.835 119.914 -0.007 0.000 2.521 397 V HA -0.088 4.032 4.120 -0.001 0.000 0.286 397 V C -0.206 175.979 176.094 0.151 0.000 1.034 397 V CA -0.457 61.833 62.300 -0.016 0.000 1.045 397 V CB 0.618 32.333 31.823 -0.181 0.000 0.974 397 V HN 0.727 nan 8.190 nan 0.000 0.480 398 W N 6.011 127.354 121.300 0.073 0.000 2.342 398 W HA 0.538 5.197 4.660 -0.001 0.000 0.310 398 W C 0.015 176.666 176.519 0.220 0.000 1.128 398 W CA 0.011 57.441 57.345 0.142 0.000 1.322 398 W CB 1.462 31.045 29.460 0.205 0.000 1.251 398 W HN 0.630 nan 8.180 nan 0.000 0.439 399 S N 4.256 119.797 115.700 -0.265 0.000 2.661 399 S HA 0.278 4.747 4.470 -0.001 0.000 0.285 399 S C 0.328 174.744 174.600 -0.306 0.000 1.138 399 S CA -0.725 57.043 58.200 -0.721 0.000 0.855 399 S CB 1.437 63.758 63.200 -1.466 0.000 1.136 399 S HN 0.494 nan 8.310 nan 0.000 0.484 400 L N 2.392 123.467 121.223 -0.246 0.000 2.012 400 L HA 0.289 4.628 4.340 -0.001 0.000 0.210 400 L C -0.033 176.760 176.870 -0.128 0.000 1.073 400 L CA 2.011 56.781 54.840 -0.116 0.000 0.748 400 L CB -0.523 41.489 42.059 -0.079 0.000 0.891 400 L HN 0.641 nan 8.230 nan 0.000 0.431 401 L N -0.393 120.721 121.223 -0.181 0.000 2.354 401 L HA 0.370 4.710 4.340 -0.001 0.000 0.269 401 L C -0.535 176.270 176.870 -0.109 0.000 1.005 401 L CA -1.289 53.473 54.840 -0.130 0.000 0.819 401 L CB 1.298 43.290 42.059 -0.112 0.000 1.311 401 L HN -0.153 nan 8.230 nan 0.000 0.423 402 D N 2.747 123.106 120.400 -0.068 0.000 2.506 402 D HA 0.115 4.755 4.640 -0.001 0.000 0.234 402 D C -0.349 176.030 176.300 0.132 0.000 1.143 402 D CA 0.678 54.686 54.000 0.014 0.000 0.871 402 D CB 0.379 41.109 40.800 -0.116 0.000 1.190 402 D HN 0.700 nan 8.370 nan 0.000 0.459 403 N N -0.089 118.757 118.700 0.242 0.000 3.364 403 N HA 0.137 4.877 4.740 -0.001 0.000 0.294 403 N C -1.110 174.558 175.510 0.264 0.000 1.562 403 N CA -0.787 52.434 53.050 0.285 0.000 0.862 403 N CB 0.485 39.017 38.487 0.074 0.000 1.691 403 N HN 0.207 nan 8.380 nan 0.000 0.572 404 F N 1.689 121.592 119.950 -0.078 0.000 2.487 404 F HA 0.172 4.699 4.527 -0.001 0.000 0.364 404 F C 0.671 176.130 175.800 -0.567 0.000 1.126 404 F CA -0.184 57.474 58.000 -0.569 0.000 1.135 404 F CB 0.300 38.944 39.000 -0.592 0.000 1.127 404 F HN 0.563 nan 8.300 nan 0.000 0.559 405 E N 7.399 127.121 120.200 -0.797 0.000 2.232 405 E HA 0.189 4.539 4.350 -0.001 0.000 0.296 405 E C -0.195 176.032 176.600 -0.621 0.000 1.372 405 E CA -0.167 55.892 56.400 -0.568 0.000 1.527 405 E CB -0.504 29.148 29.700 -0.080 0.000 1.424 405 E HN 0.702 nan 8.360 nan 0.000 0.485 406 W N 1.040 121.735 121.300 -1.009 0.000 2.047 406 W HA -0.469 4.191 4.660 -0.000 0.000 0.283 406 W C 1.778 178.067 176.519 -0.384 0.000 1.201 406 W CA 0.952 57.797 57.345 -0.834 0.000 1.140 406 W CB -1.635 27.538 29.460 -0.479 0.000 0.885 406 W HN 0.329 nan 8.180 nan 0.000 0.538 407 A N 0.250 123.357 122.820 0.479 0.000 2.178 407 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 407 A C 1.549 179.227 177.584 0.156 0.000 1.157 407 A CA 1.847 54.134 52.037 0.416 0.000 0.689 407 A CB -0.580 18.741 19.000 0.536 0.000 0.787 407 A HN 0.467 nan 8.150 nan 0.000 0.465 408 E N -0.337 119.889 120.200 0.043 0.000 2.489 408 E HA 0.176 4.526 4.350 -0.001 0.000 0.193 408 E C 1.568 178.078 176.600 -0.151 0.000 1.057 408 E CA 0.496 56.884 56.400 -0.020 0.000 0.866 408 E CB -0.549 29.160 29.700 0.014 0.000 0.916 408 E HN 0.596 nan 8.360 nan 0.000 0.500 409 G N 1.673 110.245 108.800 -0.379 0.000 2.632 409 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.322 409 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.322 409 G C 0.552 175.131 174.900 -0.536 0.000 1.326 409 G CA 0.819 45.569 45.100 -0.583 0.000 0.986 409 G HN 0.347 nan 8.290 nan 0.000 0.541 410 Y N 1.856 122.125 120.300 -0.052 0.000 2.546 410 Y HA 0.182 4.732 4.550 -0.001 0.000 0.287 410 Y C 3.063 178.963 175.900 -0.001 0.000 1.158 410 Y CA 1.256 59.310 58.100 -0.076 0.000 1.307 410 Y CB -0.142 38.155 38.460 -0.272 0.000 1.036 410 Y HN 0.529 nan 8.280 nan 0.000 0.532 411 S N -0.865 114.889 115.700 0.089 0.000 2.507 411 S HA -0.047 4.423 4.470 -0.001 0.000 0.235 411 S C 0.510 175.135 174.600 0.041 0.000 0.988 411 S CA 0.516 58.758 58.200 0.071 0.000 0.944 411 S CB -0.133 63.089 63.200 0.036 0.000 0.762 411 S HN 0.017 nan 8.310 nan 0.000 0.526 412 K N 1.823 122.246 120.400 0.038 0.000 2.394 412 K HA 0.417 4.737 4.320 -0.001 0.000 0.260 412 K C -0.911 175.734 176.600 0.075 0.000 0.967 412 K CA -0.162 56.123 56.287 -0.002 0.000 0.855 412 K CB 1.646 34.144 32.500 -0.004 0.000 1.101 412 K HN 0.223 nan 8.250 nan 0.000 0.433 413 R N 2.592 123.073 120.500 -0.033 0.000 2.239 413 R HA 0.310 4.649 4.340 -0.001 0.000 0.332 413 R C 0.095 176.352 176.300 -0.072 0.000 0.988 413 R CA -0.242 55.876 56.100 0.029 0.000 0.859 413 R CB 0.380 30.697 30.300 0.028 0.000 1.148 413 R HN 0.483 nan 8.270 nan 0.000 0.482 414 F N 0.342 120.323 119.950 0.051 0.000 2.695 414 F HA 0.224 4.750 4.527 -0.000 0.000 0.303 414 F C 1.673 177.474 175.800 0.002 0.000 1.091 414 F CA -0.305 57.744 58.000 0.080 0.000 1.300 414 F CB 0.721 39.886 39.000 0.275 0.000 1.071 414 F HN 0.559 nan 8.300 nan 0.000 0.578 415 G N 0.873 109.737 108.800 0.106 0.000 2.569 415 G HA2 0.304 4.264 3.960 -0.001 0.000 0.249 415 G HA3 0.304 4.264 3.960 -0.001 0.000 0.249 415 G C 0.975 175.899 174.900 0.039 0.000 1.216 415 G CA -0.405 44.704 45.100 0.015 0.000 0.845 415 G HN 0.417 nan 8.290 nan 0.000 0.568 416 I N -1.457 119.120 120.570 0.012 0.000 3.793 416 I HA 0.313 4.483 4.170 -0.001 0.000 0.315 416 I C -0.292 175.821 176.117 -0.007 0.000 1.275 416 I CA -0.106 61.211 61.300 0.028 0.000 1.214 416 I CB 0.093 38.120 38.000 0.045 0.000 1.018 416 I HN 0.006 nan 8.210 nan 0.000 0.439 417 V N 1.067 120.970 119.914 -0.018 0.000 2.577 417 V HA 0.300 4.420 4.120 -0.001 0.000 0.303 417 V C -0.998 175.098 176.094 0.004 0.000 1.042 417 V CA -0.715 61.568 62.300 -0.028 0.000 0.872 417 V CB 1.698 33.483 31.823 -0.064 0.000 0.998 417 V HN 0.193 nan 8.190 nan 0.000 0.423 418 Y N 4.655 124.893 120.300 -0.103 0.000 2.319 418 Y HA 0.565 5.115 4.550 -0.000 0.000 0.328 418 Y C -0.162 175.628 175.900 -0.183 0.000 1.133 418 Y CA -0.003 58.025 58.100 -0.121 0.000 1.265 418 Y CB 1.399 39.796 38.460 -0.106 0.000 1.218 418 Y HN 0.404 nan 8.280 nan 0.000 0.508 419 V N 6.367 125.862 119.914 -0.699 0.000 2.409 419 V HA 0.147 4.267 4.120 -0.001 0.000 0.291 419 V C -0.700 174.785 176.094 -1.015 0.000 1.020 419 V CA -0.995 60.883 62.300 -0.704 0.000 0.848 419 V CB 1.426 32.794 31.823 -0.759 0.000 0.990 419 V HN 0.717 nan 8.190 nan 0.000 0.430 420 D N 3.500 123.629 120.400 -0.451 0.000 2.339 420 D HA 0.169 4.809 4.640 -0.001 0.000 0.241 420 D C 0.350 176.482 176.300 -0.280 0.000 1.183 420 D CA -0.048 53.803 54.000 -0.249 0.000 0.859 420 D CB 0.978 41.800 40.800 0.036 0.000 1.067 420 D HN 0.485 nan 8.370 nan 0.000 0.484 421 Y N 1.538 121.761 120.300 -0.130 0.000 2.516 421 Y HA -0.116 4.434 4.550 -0.001 0.000 0.291 421 Y C 2.585 178.421 175.900 -0.106 0.000 1.131 421 Y CA 0.827 58.830 58.100 -0.163 0.000 1.281 421 Y CB -0.209 38.096 38.460 -0.259 0.000 1.013 421 Y HN 0.433 nan 8.280 nan 0.000 0.554 422 S N -1.476 114.258 115.700 0.058 0.000 2.428 422 S HA -0.118 4.352 4.470 -0.001 0.000 0.230 422 S C 1.671 176.279 174.600 0.013 0.000 1.014 422 S CA 1.367 59.587 58.200 0.032 0.000 0.957 422 S CB -0.751 62.468 63.200 0.031 0.000 0.784 422 S HN 0.504 nan 8.310 nan 0.000 0.499 423 T N -3.533 111.020 114.554 -0.001 0.000 3.004 423 T HA 0.287 4.636 4.350 -0.001 0.000 0.266 423 T C 0.489 175.175 174.700 -0.023 0.000 0.986 423 T CA -0.021 62.073 62.100 -0.010 0.000 0.902 423 T CB 0.088 68.950 68.868 -0.010 0.000 1.118 423 T HN 0.112 nan 8.240 nan 0.000 0.522 424 Q N 0.287 120.063 119.800 -0.039 0.000 2.406 424 Q HA -0.158 4.182 4.340 -0.001 0.000 0.236 424 Q C -0.407 175.550 176.000 -0.072 0.000 0.799 424 Q CA 1.015 56.783 55.803 -0.058 0.000 1.286 424 Q CB -1.730 26.994 28.738 -0.023 0.000 1.615 424 Q HN 0.694 nan 8.270 nan 0.000 0.621 425 K N 0.948 121.311 120.400 -0.061 0.000 2.382 425 K HA 0.235 4.554 4.320 -0.001 0.000 0.275 425 K C 0.299 176.865 176.600 -0.056 0.000 1.009 425 K CA -0.014 56.245 56.287 -0.047 0.000 0.970 425 K CB 0.485 32.971 32.500 -0.023 0.000 0.934 425 K HN -0.032 nan 8.250 nan 0.000 0.479 426 R N 2.112 122.583 120.500 -0.047 0.000 2.368 426 R HA 0.410 4.750 4.340 -0.001 0.000 0.302 426 R C -0.456 175.840 176.300 -0.006 0.000 1.002 426 R CA -0.205 55.870 56.100 -0.040 0.000 0.929 426 R CB 0.662 30.928 30.300 -0.056 0.000 1.073 426 R HN 0.490 nan 8.270 nan 0.000 0.464 427 I N 2.864 123.454 120.570 0.034 0.000 2.410 427 I HA 0.238 4.407 4.170 -0.001 0.000 0.286 427 I C -0.484 175.626 176.117 -0.012 0.000 1.009 427 I CA -1.152 60.156 61.300 0.014 0.000 1.111 427 I CB 1.987 39.986 38.000 -0.001 0.000 1.262 427 I HN 0.202 nan 8.210 nan 0.000 0.443 428 V N 7.069 126.939 119.914 -0.074 0.000 2.529 428 V HA 0.027 4.147 4.120 -0.001 0.000 0.292 428 V C 0.664 176.668 176.094 -0.151 0.000 1.028 428 V CA -0.098 62.083 62.300 -0.199 0.000 1.074 428 V CB 0.011 31.549 31.823 -0.474 0.000 0.958 428 V HN 0.666 nan 8.190 nan 0.000 0.481 429 K N 3.298 123.640 120.400 -0.097 0.000 2.138 429 K HA 0.186 4.506 4.320 -0.001 0.000 0.251 429 K C 0.671 177.309 176.600 0.062 0.000 1.015 429 K CA -0.695 55.585 56.287 -0.012 0.000 0.917 429 K CB 0.481 32.999 32.500 0.029 0.000 1.021 429 K HN 0.511 nan 8.250 nan 0.000 0.485 430 D N 0.579 121.068 120.400 0.148 0.000 2.190 430 D HA -0.190 4.449 4.640 -0.001 0.000 0.200 430 D C 1.856 178.319 176.300 0.271 0.000 0.992 430 D CA 1.818 55.987 54.000 0.282 0.000 0.854 430 D CB -0.271 40.654 40.800 0.207 0.000 0.936 430 D HN 0.575 nan 8.370 nan 0.000 0.462 431 S N -0.413 115.392 115.700 0.175 0.000 2.399 431 S HA -0.085 4.385 4.470 -0.001 0.000 0.231 431 S C 2.226 177.013 174.600 0.311 0.000 1.022 431 S CA 1.262 59.604 58.200 0.237 0.000 0.983 431 S CB -0.826 62.462 63.200 0.147 0.000 0.803 431 S HN 0.279 nan 8.310 nan 0.000 0.480 432 G N 0.320 109.194 108.800 0.122 0.000 2.404 432 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.215 432 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.215 432 G C 1.184 176.111 174.900 0.046 0.000 1.174 432 G CA 0.809 45.929 45.100 0.034 0.000 0.780 432 G HN 0.572 nan 8.290 nan 0.000 0.537 433 Y N -0.897 119.496 120.300 0.155 0.000 2.145 433 Y HA -0.068 4.481 4.550 -0.001 0.000 0.286 433 Y C 2.494 178.475 175.900 0.135 0.000 1.145 433 Y CA 0.871 59.036 58.100 0.108 0.000 1.148 433 Y CB -0.727 37.788 38.460 0.091 0.000 0.981 433 Y HN 0.388 nan 8.280 nan 0.000 0.507 434 W N -0.467 120.949 121.300 0.194 0.000 2.335 434 W HA -0.331 4.329 4.660 -0.001 0.000 0.311 434 W C 2.356 178.934 176.519 0.098 0.000 1.213 434 W CA 2.004 59.420 57.345 0.117 0.000 1.274 434 W CB -1.009 28.521 29.460 0.117 0.000 1.148 434 W HN 0.170 nan 8.180 nan 0.000 0.498 435 Y N 1.023 121.376 120.300 0.088 0.000 2.224 435 Y HA -0.225 4.325 4.550 -0.001 0.000 0.289 435 Y C 2.875 178.578 175.900 -0.330 0.000 1.146 435 Y CA 2.025 59.994 58.100 -0.220 0.000 1.182 435 Y CB -1.261 37.245 38.460 0.077 0.000 0.983 435 Y HN 0.026 nan 8.280 nan 0.000 0.524 436 S N 0.191 115.784 115.700 -0.178 0.000 2.372 436 S HA -0.256 4.213 4.470 -0.001 0.000 0.227 436 S C 1.952 176.341 174.600 -0.350 0.000 1.044 436 S CA 1.959 60.013 58.200 -0.243 0.000 1.050 436 S CB -0.407 62.755 63.200 -0.064 0.000 0.901 436 S HN 0.622 nan 8.310 nan 0.000 0.447 437 N N 0.966 119.463 118.700 -0.338 0.000 2.106 437 N HA -0.051 4.688 4.740 -0.001 0.000 0.188 437 N C 1.860 177.031 175.510 -0.565 0.000 1.029 437 N CA 1.464 54.289 53.050 -0.375 0.000 0.848 437 N CB -1.091 37.216 38.487 -0.299 0.000 1.007 437 N HN 0.300 nan 8.380 nan 0.000 0.423 438 V N 1.089 120.493 119.914 -0.849 0.000 2.278 438 V HA -0.225 3.895 4.120 -0.001 0.000 0.251 438 V C 2.441 177.868 176.094 -1.111 0.000 1.062 438 V CA 1.430 63.110 62.300 -1.034 0.000 1.038 438 V CB -0.668 30.358 31.823 -1.327 0.000 0.646 438 V HN 0.085 nan 8.190 nan 0.000 0.447 439 V N -0.493 118.749 119.914 -1.121 0.000 2.358 439 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 439 V C 2.635 178.428 176.094 -0.502 0.000 1.047 439 V CA 2.296 64.003 62.300 -0.988 0.000 1.035 439 V CB -0.723 30.679 31.823 -0.701 0.000 0.658 439 V HN 0.546 nan 8.190 nan 0.000 0.452 440 K N 0.271 120.437 120.400 -0.389 0.000 2.097 440 K HA -0.110 4.209 4.320 -0.001 0.000 0.206 440 K C 1.606 178.094 176.600 -0.187 0.000 1.049 440 K CA 1.568 57.720 56.287 -0.225 0.000 0.933 440 K CB -0.614 31.770 32.500 -0.193 0.000 0.717 440 K HN 0.680 nan 8.250 nan 0.000 0.442 441 N N 1.136 119.684 118.700 -0.254 0.000 2.322 441 N HA 0.016 4.756 4.740 -0.001 0.000 0.194 441 N C 0.239 175.672 175.510 -0.129 0.000 1.126 441 N CA 0.336 53.279 53.050 -0.178 0.000 0.845 441 N CB -0.314 38.051 38.487 -0.204 0.000 0.976 441 N HN 0.415 nan 8.380 nan 0.000 0.475 442 N N 0.942 119.557 118.700 -0.142 0.000 2.702 442 N HA -0.220 4.520 4.740 -0.001 0.000 0.255 442 N C 0.232 175.837 175.510 0.159 0.000 0.983 442 N CA 1.198 54.307 53.050 0.097 0.000 0.768 442 N CB -1.059 37.585 38.487 0.262 0.000 0.918 442 N HN 0.572 nan 8.380 nan 0.000 0.540 443 G N -1.865 106.824 108.800 -0.184 0.000 2.332 443 G HA2 0.162 4.121 3.960 -0.001 0.000 0.265 443 G HA3 0.162 4.121 3.960 -0.001 0.000 0.265 443 G C -1.317 173.466 174.900 -0.194 0.000 1.329 443 G CA -0.427 44.666 45.100 -0.011 0.000 0.949 443 G HN 0.266 nan 8.290 nan 0.000 0.476 444 L N 0.868 122.039 121.223 -0.088 0.000 2.334 444 L HA 0.628 4.968 4.340 -0.001 0.000 0.277 444 L C 0.643 177.430 176.870 -0.138 0.000 1.075 444 L CA -0.525 54.239 54.840 -0.128 0.000 0.804 444 L CB 1.626 43.634 42.059 -0.086 0.000 1.174 444 L HN 0.719 nan 8.230 nan 0.000 0.438 445 E N 0.000 120.136 120.200 -0.106 0.000 2.725 445 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 445 E CA 0.000 56.346 56.400 -0.091 0.000 0.976 445 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440