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 1z5c_1_B DATA FIRST_RESID 4 DATA SEQUENCE KEKFTSLSPA EFFKRNPELA GFPNPARALY QTVRELIENS LDATDVHGIL DATA SEQUENCE PNIKITIDLI DDARQIYKVN VVDNGIGIPP QEVPNAFGRV LYSSKYVNRQ DATA SEQUENCE TRGXYGLGVK AAVLYSQXHQ DKPIEIETSP VNSKRIYTFK LKIDINKNEP DATA SEQUENCE IIVERGSVEN TRGFHGTSVA ISIPGDWPKA KSRIYEYIKR TYIITPYAEF DATA SEQUENCE IFKDPEGNVT YYPRLTNKIP KPPQEVKPHP YGVDREEIKI LINNLKRDYT DATA SEQUENCE IKEFLVNEFQ SIGDTTADKI LELAGLKPNK KVKNLTEEEI TRLVETFKKY DATA SEQUENCE EDFRSPSADS LSVIGEDLIE LGLKKIFNPD FAASITRKPK AYQGHPFIVE DATA SEQUENCE AGVAFGGSIP VGEEPIVLRY ANKIPLIYDE KSDVIWKVVE ELDWKRYGIE DATA SEQUENCE SDQYQXVVXV HLCSTKIPYK SAGKESIAEV EDIEKEIKNA LXEVARKLKQ DATA SEQUENCE YLSEKRKEQE 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.565 176.600 -0.059 0.000 0.988 4 K CA 0.000 56.272 56.287 -0.024 0.000 0.838 4 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 5 E N 2.718 122.877 120.200 -0.068 0.000 2.044 5 E HA 0.184 4.534 4.350 -0.000 0.000 0.282 5 E C -1.128 175.371 176.600 -0.167 0.000 1.031 5 E CA -0.068 56.220 56.400 -0.188 0.000 0.824 5 E CB 1.312 30.869 29.700 -0.239 0.000 1.076 5 E HN 0.168 nan 8.360 nan 0.000 0.395 6 K N 2.820 123.110 120.400 -0.184 0.000 2.263 6 K HA 0.339 4.659 4.320 -0.000 0.000 0.272 6 K C -0.406 176.111 176.600 -0.137 0.000 1.033 6 K CA -0.457 55.790 56.287 -0.066 0.000 0.884 6 K CB 0.821 33.306 32.500 -0.024 0.000 1.107 6 K HN 0.215 nan 8.250 nan 0.000 0.460 7 F N 1.346 121.297 119.950 0.002 0.000 2.410 7 F HA 0.263 4.790 4.527 -0.000 0.000 0.348 7 F C 0.858 176.659 175.800 0.002 0.000 1.106 7 F CA 0.185 58.185 58.000 0.001 0.000 1.163 7 F CB 1.578 40.578 39.000 -0.000 0.000 1.129 7 F HN 0.355 nan 8.300 nan 0.000 0.516 8 T N 1.662 116.307 114.554 0.151 0.000 2.868 8 T HA 0.393 4.743 4.350 -0.000 0.000 0.306 8 T C -1.147 173.598 174.700 0.076 0.000 1.224 8 T CA -0.723 61.430 62.100 0.088 0.000 1.012 8 T CB 1.917 70.809 68.868 0.040 0.000 1.221 8 T HN 0.520 nan 8.240 nan 0.000 0.499 9 S N 1.471 117.205 115.700 0.056 0.000 2.578 9 S HA 0.870 5.340 4.470 -0.000 0.000 0.301 9 S C -1.120 173.502 174.600 0.037 0.000 1.091 9 S CA -0.672 57.553 58.200 0.042 0.000 1.032 9 S CB 0.427 63.647 63.200 0.034 0.000 1.064 9 S HN 0.519 nan 8.310 nan 0.000 0.508 10 L N 2.811 124.054 121.223 0.034 0.000 2.333 10 L HA 0.555 4.895 4.340 -0.000 0.000 0.269 10 L C 0.349 177.243 176.870 0.039 0.000 1.010 10 L CA -0.872 53.997 54.840 0.048 0.000 0.818 10 L CB 2.283 44.394 42.059 0.087 0.000 1.306 10 L HN 0.825 nan 8.230 nan 0.000 0.430 11 S N 0.818 116.551 115.700 0.055 0.000 2.617 11 S HA 0.341 4.811 4.470 -0.000 0.000 0.269 11 S C -2.013 172.645 174.600 0.096 0.000 1.292 11 S CA -1.074 57.162 58.200 0.061 0.000 1.010 11 S CB 1.256 64.494 63.200 0.064 0.000 0.944 11 S HN 0.407 nan 8.310 nan 0.000 0.536 12 P HA -0.073 nan 4.420 nan 0.000 0.216 12 P C 1.470 178.962 177.300 0.320 0.000 1.150 12 P CA 1.916 65.134 63.100 0.196 0.000 0.843 12 P CB -0.231 31.590 31.700 0.202 0.000 0.787 13 A N -0.006 122.945 122.820 0.219 0.000 1.873 13 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 13 A C 2.151 179.836 177.584 0.168 0.000 1.186 13 A CA 1.555 53.711 52.037 0.198 0.000 0.616 13 A CB -1.189 17.880 19.000 0.116 0.000 0.823 13 A HN 0.166 nan 8.150 nan 0.000 0.442 14 E N -1.333 118.942 120.200 0.124 0.000 2.110 14 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 14 E C 1.714 178.364 176.600 0.082 0.000 0.988 14 E CA 1.289 57.739 56.400 0.083 0.000 0.804 14 E CB -0.277 29.463 29.700 0.067 0.000 0.745 14 E HN 0.700 nan 8.360 nan 0.000 0.458 15 F N 0.334 120.247 119.950 -0.063 0.000 2.102 15 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 15 F C 1.667 177.307 175.800 -0.267 0.000 1.105 15 F CA 1.349 59.225 58.000 -0.207 0.000 1.239 15 F CB -0.111 38.682 39.000 -0.345 0.000 0.991 15 F HN -0.093 nan 8.300 nan 0.000 0.474 16 F N 0.595 120.563 119.950 0.030 0.000 2.367 16 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 16 F C 2.404 178.139 175.800 -0.108 0.000 1.094 16 F CA 1.030 58.977 58.000 -0.088 0.000 1.409 16 F CB -0.715 38.303 39.000 0.031 0.000 1.064 16 F HN -0.109 nan 8.300 nan 0.000 0.528 17 K N 1.256 121.702 120.400 0.077 0.000 2.148 17 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 17 K C 1.947 178.529 176.600 -0.030 0.000 1.050 17 K CA 1.222 57.522 56.287 0.021 0.000 0.942 17 K CB -0.149 32.359 32.500 0.013 0.000 0.724 17 K HN 0.209 nan 8.250 nan 0.000 0.446 18 R N 0.264 120.709 120.500 -0.092 0.000 2.153 18 R HA 0.073 4.413 4.340 -0.000 0.000 0.218 18 R C 0.283 176.485 176.300 -0.164 0.000 1.072 18 R CA 0.738 56.766 56.100 -0.121 0.000 0.990 18 R CB 0.107 30.323 30.300 -0.140 0.000 0.889 18 R HN 0.167 nan 8.270 nan 0.000 0.452 19 N N 0.523 119.069 118.700 -0.256 0.000 2.696 19 N HA 0.118 4.858 4.740 -0.000 0.000 0.308 19 N C -2.299 173.164 175.510 -0.079 0.000 1.915 19 N CA -0.955 51.943 53.050 -0.255 0.000 0.906 19 N CB 1.459 39.608 38.487 -0.563 0.000 1.284 19 N HN 0.048 nan 8.380 nan 0.000 0.488 20 P HA -0.158 nan 4.420 nan 0.000 0.218 20 P C 1.335 178.732 177.300 0.161 0.000 1.149 20 P CA 1.219 64.398 63.100 0.132 0.000 0.817 20 P CB 0.351 32.166 31.700 0.192 0.000 0.785 21 E N 0.134 120.389 120.200 0.091 0.000 2.267 21 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 21 E C 1.628 178.262 176.600 0.056 0.000 0.998 21 E CA 0.918 57.350 56.400 0.053 0.000 0.830 21 E CB -1.117 28.593 29.700 0.016 0.000 0.751 21 E HN 0.175 nan 8.360 nan 0.000 0.491 22 L N 0.678 121.950 121.223 0.083 0.000 2.376 22 L HA 0.093 4.433 4.340 -0.000 0.000 0.219 22 L C 2.168 179.149 176.870 0.185 0.000 1.133 22 L CA 1.380 56.297 54.840 0.129 0.000 0.816 22 L CB -0.685 41.461 42.059 0.145 0.000 0.933 22 L HN 0.255 nan 8.230 nan 0.000 0.449 23 A N -1.833 121.111 122.820 0.207 0.000 2.430 23 A HA 0.538 4.858 4.320 -0.000 0.000 0.243 23 A C 1.445 179.129 177.584 0.167 0.000 1.254 23 A CA 0.458 52.591 52.037 0.160 0.000 0.914 23 A CB -0.241 18.820 19.000 0.102 0.000 0.998 23 A HN 0.430 nan 8.150 nan 0.000 0.515 24 G N -1.366 107.469 108.800 0.058 0.000 2.142 24 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.225 24 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.225 24 G C -0.098 174.544 174.900 -0.431 0.000 1.015 24 G CA 0.126 45.117 45.100 -0.182 0.000 0.716 24 G HN 0.451 nan 8.290 nan 0.000 0.508 25 F N 0.472 120.298 119.950 -0.207 0.000 2.627 25 F HA 0.333 4.860 4.527 0.000 0.000 0.329 25 F C -0.715 174.966 175.800 -0.199 0.000 1.378 25 F CA -1.483 56.319 58.000 -0.330 0.000 1.134 25 F CB 1.375 40.099 39.000 -0.461 0.000 1.229 25 F HN 0.041 nan 8.300 nan 0.000 0.537 26 P HA -0.012 nan 4.420 nan 0.000 0.224 26 P C -0.637 176.661 177.300 -0.002 0.000 1.157 26 P CA 1.033 64.119 63.100 -0.023 0.000 0.799 26 P CB 0.344 32.001 31.700 -0.071 0.000 0.809 27 N N -3.253 115.417 118.700 -0.050 0.000 2.823 27 N HA 0.272 5.012 4.740 -0.000 0.000 0.251 27 N C -2.861 172.642 175.510 -0.012 0.000 1.392 27 N CA -1.861 51.188 53.050 -0.001 0.000 0.864 27 N CB 0.150 38.627 38.487 -0.018 0.000 1.481 27 N HN -0.414 nan 8.380 nan 0.000 0.508 28 P HA -0.041 nan 4.420 nan 0.000 0.217 28 P C 0.981 178.296 177.300 0.024 0.000 1.150 28 P CA 2.011 65.177 63.100 0.111 0.000 0.832 28 P CB 0.011 31.790 31.700 0.131 0.000 0.787 29 A N 0.145 122.961 122.820 -0.007 0.000 1.877 29 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 29 A C 2.418 179.957 177.584 -0.075 0.000 1.186 29 A CA 1.989 54.010 52.037 -0.027 0.000 0.620 29 A CB -1.141 17.848 19.000 -0.018 0.000 0.822 29 A HN -0.002 nan 8.150 nan 0.000 0.443 30 R N 0.203 120.602 120.500 -0.169 0.000 2.115 30 R HA 0.053 4.393 4.340 -0.000 0.000 0.230 30 R C 2.007 178.057 176.300 -0.417 0.000 1.111 30 R CA 1.743 57.639 56.100 -0.339 0.000 0.976 30 R CB -0.843 29.173 30.300 -0.474 0.000 0.870 30 R HN 0.393 nan 8.270 nan 0.000 0.445 31 A N 0.551 123.115 122.820 -0.427 0.000 1.898 31 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 31 A C 2.228 179.615 177.584 -0.328 0.000 1.181 31 A CA 1.222 52.866 52.037 -0.656 0.000 0.620 31 A CB -0.626 18.062 19.000 -0.520 0.000 0.819 31 A HN 0.387 nan 8.150 nan 0.000 0.442 32 L N -1.637 119.516 121.223 -0.117 0.000 2.017 32 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 32 L C 2.572 179.394 176.870 -0.080 0.000 1.073 32 L CA 2.347 57.160 54.840 -0.044 0.000 0.745 32 L CB -0.506 41.530 42.059 -0.039 0.000 0.894 32 L HN 0.647 nan 8.230 nan 0.000 0.432 33 Y N 0.631 120.813 120.300 -0.197 0.000 2.128 33 Y HA -0.381 4.169 4.550 -0.000 0.000 0.284 33 Y C 2.713 178.412 175.900 -0.335 0.000 1.154 33 Y CA 2.243 60.213 58.100 -0.217 0.000 1.149 33 Y CB -0.301 38.080 38.460 -0.131 0.000 0.976 33 Y HN 0.239 nan 8.280 nan 0.000 0.505 34 Q N -0.080 119.480 119.800 -0.399 0.000 2.124 34 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 34 Q C 2.138 177.900 176.000 -0.397 0.000 0.977 34 Q CA 2.586 58.066 55.803 -0.540 0.000 0.850 34 Q CB -0.519 27.713 28.738 -0.844 0.000 0.901 34 Q HN 0.512 nan 8.270 nan 0.000 0.429 35 T N -0.651 113.750 114.554 -0.255 0.000 2.812 35 T HA -0.071 4.279 4.350 -0.000 0.000 0.264 35 T C 1.748 176.372 174.700 -0.127 0.000 1.042 35 T CA 1.182 63.259 62.100 -0.039 0.000 1.140 35 T CB -0.261 68.663 68.868 0.093 0.000 0.870 35 T HN 0.085 nan 8.240 nan 0.000 0.445 36 V N 2.840 122.617 119.914 -0.229 0.000 2.255 36 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 36 V C 2.635 178.493 176.094 -0.393 0.000 1.051 36 V CA 2.265 64.396 62.300 -0.281 0.000 1.018 36 V CB -0.673 30.952 31.823 -0.330 0.000 0.641 36 V HN 0.564 nan 8.190 nan 0.000 0.445 37 R N 0.275 120.361 120.500 -0.691 0.000 2.115 37 R HA -0.082 4.258 4.340 -0.000 0.000 0.226 37 R C 1.962 178.064 176.300 -0.330 0.000 1.100 37 R CA 1.343 56.984 56.100 -0.764 0.000 0.980 37 R CB -0.549 28.887 30.300 -1.440 0.000 0.875 37 R HN 0.423 nan 8.270 nan 0.000 0.445 38 E N 1.537 121.589 120.200 -0.246 0.000 2.077 38 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 38 E C 2.173 178.751 176.600 -0.038 0.000 0.989 38 E CA 1.139 57.479 56.400 -0.099 0.000 0.800 38 E CB -0.160 29.519 29.700 -0.035 0.000 0.746 38 E HN 0.426 nan 8.360 nan 0.000 0.452 39 L N 0.452 121.657 121.223 -0.029 0.000 2.056 39 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 39 L C 2.596 179.493 176.870 0.043 0.000 1.078 39 L CA 0.801 55.660 54.840 0.032 0.000 0.749 39 L CB -0.365 41.719 42.059 0.041 0.000 0.901 39 L HN 0.081 nan 8.230 nan 0.000 0.433 40 I N -0.192 120.390 120.570 0.020 0.000 2.226 40 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 40 I C 2.379 178.566 176.117 0.117 0.000 1.100 40 I CA 1.390 62.744 61.300 0.090 0.000 1.374 40 I CB -0.211 37.855 38.000 0.110 0.000 1.057 40 I HN 0.274 nan 8.210 nan 0.000 0.413 41 E N 0.567 120.819 120.200 0.087 0.000 2.106 41 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 41 E C 1.900 178.540 176.600 0.067 0.000 0.984 41 E CA 0.906 57.361 56.400 0.091 0.000 0.806 41 E CB -0.040 29.699 29.700 0.066 0.000 0.750 41 E HN 0.416 nan 8.360 nan 0.000 0.458 42 N N 0.196 118.924 118.700 0.046 0.000 2.120 42 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 42 N C 1.841 177.393 175.510 0.071 0.000 1.024 42 N CA 1.064 54.138 53.050 0.039 0.000 0.852 42 N CB -0.298 38.206 38.487 0.028 0.000 1.003 42 N HN -0.027 nan 8.380 nan 0.000 0.424 43 S N 1.039 116.793 115.700 0.091 0.000 2.356 43 S HA 0.022 4.492 4.470 -0.000 0.000 0.223 43 S C 2.133 176.795 174.600 0.104 0.000 1.032 43 S CA 0.614 58.874 58.200 0.101 0.000 1.005 43 S CB -0.252 63.011 63.200 0.105 0.000 0.867 43 S HN 0.235 nan 8.310 nan 0.000 0.449 44 L N 1.392 122.685 121.223 0.117 0.000 2.042 44 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 44 L C 2.087 179.030 176.870 0.122 0.000 1.076 44 L CA 1.175 56.090 54.840 0.124 0.000 0.749 44 L CB -0.632 41.514 42.059 0.146 0.000 0.893 44 L HN 0.189 nan 8.230 nan 0.000 0.432 45 D N 0.013 120.475 120.400 0.103 0.000 2.218 45 D HA -0.118 4.522 4.640 -0.000 0.000 0.204 45 D C 2.053 178.441 176.300 0.148 0.000 0.976 45 D CA 1.305 55.363 54.000 0.097 0.000 0.853 45 D CB 0.068 40.903 40.800 0.058 0.000 0.939 45 D HN 0.322 nan 8.370 nan 0.000 0.481 46 A N -0.072 122.828 122.820 0.133 0.000 2.208 46 A HA 0.030 4.350 4.320 -0.000 0.000 0.209 46 A C 1.968 179.656 177.584 0.174 0.000 1.161 46 A CA 1.542 53.663 52.037 0.141 0.000 0.782 46 A CB -0.155 18.897 19.000 0.086 0.000 0.816 46 A HN 0.345 nan 8.150 nan 0.000 0.477 47 T N -2.382 112.275 114.554 0.172 0.000 3.311 47 T HA 0.001 4.351 4.350 -0.000 0.000 0.239 47 T C 1.490 176.284 174.700 0.158 0.000 0.976 47 T CA 0.756 62.952 62.100 0.160 0.000 1.283 47 T CB -0.624 68.315 68.868 0.119 0.000 1.113 47 T HN 0.340 nan 8.240 nan 0.000 0.392 48 D N 1.971 122.461 120.400 0.150 0.000 2.219 48 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 48 D C 1.954 178.271 176.300 0.029 0.000 0.970 48 D CA 0.601 54.672 54.000 0.119 0.000 0.851 48 D CB -0.898 40.058 40.800 0.260 0.000 0.943 48 D HN 0.373 nan 8.370 nan 0.000 0.488 49 V N 0.467 120.392 119.914 0.018 0.000 2.720 49 V HA -0.157 3.963 4.120 -0.000 0.000 0.256 49 V C 1.500 177.393 176.094 -0.335 0.000 1.082 49 V CA 1.383 63.594 62.300 -0.147 0.000 1.101 49 V CB -0.770 30.950 31.823 -0.171 0.000 0.693 49 V HN 0.448 nan 8.190 nan 0.000 0.479 50 H N -0.541 118.535 119.070 0.011 0.000 2.528 50 H HA 0.327 4.883 4.556 -0.000 0.000 0.282 50 H C 1.720 177.050 175.328 0.002 0.000 1.097 50 H CA 0.657 56.706 56.048 0.003 0.000 1.121 50 H CB 0.439 30.203 29.762 0.003 0.000 1.590 50 H HN 0.459 nan 8.280 nan 0.000 0.553 51 G N 1.866 110.691 108.800 0.041 0.000 2.221 51 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.265 51 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.265 51 G C 0.011 174.939 174.900 0.046 0.000 1.041 51 G CA 0.095 45.204 45.100 0.014 0.000 0.807 51 G HN 0.372 nan 8.290 nan 0.000 0.502 52 I N 0.385 121.004 120.570 0.081 0.000 2.378 52 I HA 0.341 4.511 4.170 -0.000 0.000 0.291 52 I C 0.892 177.064 176.117 0.091 0.000 0.992 52 I CA -1.088 60.271 61.300 0.097 0.000 1.154 52 I CB 1.477 39.563 38.000 0.144 0.000 1.315 52 I HN -0.047 nan 8.210 nan 0.000 0.448 53 L N 8.534 129.803 121.223 0.076 0.000 2.597 53 L HA 0.153 4.493 4.340 -0.000 0.000 0.271 53 L C -2.174 174.726 176.870 0.051 0.000 1.157 53 L CA -1.496 53.404 54.840 0.100 0.000 0.928 53 L CB -0.441 41.662 42.059 0.073 0.000 1.216 53 L HN 0.242 nan 8.230 nan 0.000 0.481 54 P HA 0.103 nan 4.420 nan 0.000 0.271 54 P C -0.995 176.205 177.300 -0.167 0.000 1.226 54 P CA -0.119 62.944 63.100 -0.062 0.000 0.765 54 P CB 0.559 32.195 31.700 -0.106 0.000 0.835 55 N N 3.612 122.234 118.700 -0.129 0.000 2.524 55 N HA 0.418 5.158 4.740 -0.000 0.000 0.261 55 N C -0.782 174.667 175.510 -0.102 0.000 0.998 55 N CA -0.191 52.779 53.050 -0.133 0.000 0.915 55 N CB 0.928 39.362 38.487 -0.088 0.000 1.187 55 N HN 0.297 nan 8.380 nan 0.000 0.507 56 I N 1.019 121.511 120.570 -0.130 0.000 2.466 56 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 56 I C -0.042 176.139 176.117 0.107 0.000 1.026 56 I CA -0.703 60.596 61.300 -0.002 0.000 1.078 56 I CB 2.214 40.227 38.000 0.022 0.000 1.249 56 I HN 0.094 nan 8.210 nan 0.000 0.429 57 K N 6.976 127.445 120.400 0.115 0.000 2.244 57 K HA 0.719 5.039 4.320 -0.000 0.000 0.260 57 K C -1.459 175.235 176.600 0.158 0.000 0.951 57 K CA -0.523 55.854 56.287 0.149 0.000 0.826 57 K CB 1.418 33.981 32.500 0.105 0.000 1.108 57 K HN 0.491 nan 8.250 nan 0.000 0.433 58 I N 2.930 123.630 120.570 0.216 0.000 2.418 58 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 58 I C -0.660 175.632 176.117 0.291 0.000 1.008 58 I CA -0.373 61.060 61.300 0.222 0.000 1.104 58 I CB 2.299 40.395 38.000 0.160 0.000 1.264 58 I HN 0.519 nan 8.210 nan 0.000 0.438 59 T N 6.848 121.510 114.554 0.179 0.000 2.841 59 T HA 0.705 5.055 4.350 -0.000 0.000 0.283 59 T C -0.343 174.415 174.700 0.097 0.000 1.000 59 T CA -0.396 61.769 62.100 0.109 0.000 0.977 59 T CB 1.307 70.207 68.868 0.053 0.000 0.979 59 T HN 0.256 nan 8.240 nan 0.000 0.446 60 I N 2.844 123.430 120.570 0.026 0.000 2.447 60 I HA 0.391 4.561 4.170 -0.000 0.000 0.287 60 I C -0.866 175.218 176.117 -0.056 0.000 1.023 60 I CA -0.880 60.423 61.300 0.005 0.000 1.083 60 I CB 1.870 39.851 38.000 -0.032 0.000 1.245 60 I HN 0.455 nan 8.210 nan 0.000 0.434 61 D N 6.471 126.884 120.400 0.020 0.000 2.256 61 D HA 0.350 4.990 4.640 -0.000 0.000 0.246 61 D C -0.465 175.841 176.300 0.010 0.000 1.042 61 D CA -0.414 53.578 54.000 -0.014 0.000 0.841 61 D CB 3.250 44.035 40.800 -0.024 0.000 1.223 61 D HN 0.364 nan 8.370 nan 0.000 0.470 62 L N 3.476 124.646 121.223 -0.090 0.000 2.369 62 L HA 0.167 4.507 4.340 -0.000 0.000 0.279 62 L C 1.010 177.743 176.870 -0.228 0.000 1.108 62 L CA -0.221 54.422 54.840 -0.329 0.000 0.852 62 L CB 0.501 42.389 42.059 -0.285 0.000 1.169 62 L HN 0.378 nan 8.230 nan 0.000 0.452 63 I N 2.632 123.057 120.570 -0.242 0.000 2.731 63 I HA 0.079 4.249 4.170 -0.000 0.000 0.260 63 I C 0.394 176.434 176.117 -0.128 0.000 1.138 63 I CA 0.695 61.916 61.300 -0.132 0.000 1.461 63 I CB 0.125 38.077 38.000 -0.081 0.000 1.128 63 I HN 0.589 nan 8.210 nan 0.000 0.438 64 D N 0.930 121.227 120.400 -0.171 0.000 2.386 64 D HA 0.053 4.693 4.640 -0.000 0.000 0.247 64 D C 0.296 176.513 176.300 -0.138 0.000 1.336 64 D CA -0.172 53.757 54.000 -0.119 0.000 0.976 64 D CB 1.668 42.422 40.800 -0.077 0.000 1.257 64 D HN -0.092 nan 8.370 nan 0.000 0.570 65 D N 3.019 123.354 120.400 -0.108 0.000 2.103 65 D HA -0.173 4.467 4.640 -0.000 0.000 0.190 65 D C 1.776 178.049 176.300 -0.045 0.000 0.997 65 D CA 1.721 55.673 54.000 -0.080 0.000 0.833 65 D CB 0.205 40.979 40.800 -0.044 0.000 0.961 65 D HN 0.503 nan 8.370 nan 0.000 0.447 66 A N 0.432 123.233 122.820 -0.031 0.000 1.908 66 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 66 A C 2.293 179.871 177.584 -0.009 0.000 1.181 66 A CA 1.513 53.542 52.037 -0.013 0.000 0.627 66 A CB -0.435 18.559 19.000 -0.010 0.000 0.818 66 A HN 0.250 nan 8.150 nan 0.000 0.445 67 R N -1.482 119.006 120.500 -0.021 0.000 2.297 67 R HA 0.053 4.393 4.340 -0.000 0.000 0.197 67 R C -0.173 176.124 176.300 -0.005 0.000 0.943 67 R CA 0.274 56.368 56.100 -0.011 0.000 1.038 67 R CB 0.155 30.447 30.300 -0.014 0.000 0.957 67 R HN 0.429 nan 8.270 nan 0.000 0.484 68 Q N 0.668 120.450 119.800 -0.031 0.000 2.451 68 Q HA -0.191 4.149 4.340 -0.000 0.000 0.305 68 Q C -0.826 175.177 176.000 0.006 0.000 1.345 68 Q CA 0.911 56.705 55.803 -0.015 0.000 0.854 68 Q CB -1.239 27.580 28.738 0.135 0.000 1.162 68 Q HN 0.300 nan 8.270 nan 0.000 0.440 69 I N 0.904 121.402 120.570 -0.119 0.000 2.359 69 I HA 0.318 4.488 4.170 -0.000 0.000 0.294 69 I C 0.395 176.404 176.117 -0.179 0.000 0.987 69 I CA -0.469 60.815 61.300 -0.026 0.000 1.225 69 I CB 0.801 38.792 38.000 -0.014 0.000 1.366 69 I HN 0.043 nan 8.210 nan 0.000 0.466 70 Y N 4.146 124.483 120.300 0.062 0.000 2.429 70 Y HA 0.396 4.946 4.550 -0.000 0.000 0.342 70 Y C 0.348 176.278 175.900 0.049 0.000 1.004 70 Y CA -0.818 57.311 58.100 0.047 0.000 1.075 70 Y CB 2.053 40.553 38.460 0.067 0.000 1.214 70 Y HN 0.400 nan 8.280 nan 0.000 0.455 71 K N 2.446 122.942 120.400 0.161 0.000 2.240 71 K HA 0.610 4.930 4.320 -0.000 0.000 0.271 71 K C -1.638 175.032 176.600 0.116 0.000 1.018 71 K CA -0.454 55.902 56.287 0.114 0.000 0.874 71 K CB 0.775 33.310 32.500 0.058 0.000 1.098 71 K HN 0.515 nan 8.250 nan 0.000 0.458 72 V N 4.879 124.861 119.914 0.113 0.000 2.427 72 V HA 0.284 4.404 4.120 -0.000 0.000 0.286 72 V C -0.209 175.930 176.094 0.074 0.000 1.034 72 V CA -0.826 61.530 62.300 0.093 0.000 0.893 72 V CB 1.327 33.202 31.823 0.087 0.000 0.982 72 V HN 0.856 nan 8.190 nan 0.000 0.452 73 N N 3.611 122.353 118.700 0.070 0.000 2.410 73 N HA 0.551 5.291 4.740 -0.000 0.000 0.287 73 N C -1.758 173.795 175.510 0.072 0.000 1.044 73 N CA -0.304 52.783 53.050 0.062 0.000 0.881 73 N CB 2.238 40.756 38.487 0.051 0.000 1.405 73 N HN 0.410 nan 8.380 nan 0.000 0.490 74 V N 3.267 123.223 119.914 0.070 0.000 2.495 74 V HA 0.497 4.617 4.120 -0.000 0.000 0.298 74 V C -0.204 175.936 176.094 0.078 0.000 1.031 74 V CA -0.634 61.713 62.300 0.080 0.000 0.871 74 V CB 1.731 33.600 31.823 0.077 0.000 0.988 74 V HN 0.378 nan 8.190 nan 0.000 0.432 75 V N 4.333 124.294 119.914 0.079 0.000 2.604 75 V HA 0.663 4.783 4.120 -0.000 0.000 0.305 75 V C -0.734 175.399 176.094 0.064 0.000 1.043 75 V CA -0.596 61.745 62.300 0.069 0.000 0.888 75 V CB 2.047 33.904 31.823 0.057 0.000 0.995 75 V HN 1.120 nan 8.190 nan 0.000 0.429 76 D N 1.761 122.199 120.400 0.064 0.000 2.531 76 D HA 0.371 5.011 4.640 -0.000 0.000 0.244 76 D C -0.188 176.137 176.300 0.042 0.000 1.090 76 D CA -0.846 53.184 54.000 0.050 0.000 0.989 76 D CB 1.087 41.929 40.800 0.071 0.000 1.433 76 D HN 0.385 nan 8.370 nan 0.000 0.492 77 N N -0.312 118.399 118.700 0.018 0.000 2.451 77 N HA 0.234 4.974 4.740 -0.000 0.000 0.264 77 N C 0.483 176.072 175.510 0.130 0.000 1.167 77 N CA -0.564 52.485 53.050 -0.002 0.000 0.898 77 N CB 0.354 38.773 38.487 -0.114 0.000 1.176 77 N HN 0.517 nan 8.380 nan 0.000 0.507 78 G N 0.779 109.674 108.800 0.158 0.000 2.525 78 G HA2 0.278 4.238 3.960 -0.000 0.000 0.276 78 G HA3 0.278 4.238 3.960 -0.000 0.000 0.276 78 G C 1.097 176.110 174.900 0.189 0.000 1.388 78 G CA -0.495 44.708 45.100 0.171 0.000 1.050 78 G HN 0.366 nan 8.290 nan 0.000 0.520 79 I N -1.667 118.910 120.570 0.012 0.000 3.176 79 I HA 0.299 4.469 4.170 -0.000 0.000 0.275 79 I C 1.233 177.310 176.117 -0.066 0.000 1.298 79 I CA 0.457 61.671 61.300 -0.143 0.000 1.445 79 I CB -1.129 36.668 38.000 -0.339 0.000 1.075 79 I HN 0.904 nan 8.210 nan 0.000 0.482 80 G N 2.046 110.870 108.800 0.039 0.000 2.752 80 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.234 80 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.234 80 G C -0.762 174.161 174.900 0.038 0.000 1.367 80 G CA 0.021 45.169 45.100 0.079 0.000 0.879 80 G HN 0.382 nan 8.290 nan 0.000 0.563 81 I N 1.063 121.674 120.570 0.068 0.000 2.533 81 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 81 I C -2.279 173.844 176.117 0.010 0.000 1.056 81 I CA -2.070 59.251 61.300 0.036 0.000 1.057 81 I CB 2.598 40.646 38.000 0.080 0.000 1.240 81 I HN 0.290 nan 8.210 nan 0.000 0.423 82 P HA 0.062 nan 4.420 nan 0.000 0.264 82 P C -2.005 175.235 177.300 -0.099 0.000 1.193 82 P CA -0.967 62.091 63.100 -0.069 0.000 0.763 82 P CB 0.018 31.690 31.700 -0.047 0.000 0.810 83 P HA -0.190 nan 4.420 nan 0.000 0.218 83 P C 1.228 178.527 177.300 -0.002 0.000 1.148 83 P CA 1.513 64.530 63.100 -0.138 0.000 0.822 83 P CB -0.041 31.281 31.700 -0.630 0.000 0.784 84 Q N -0.344 119.430 119.800 -0.043 0.000 2.291 84 Q HA -0.115 4.225 4.340 -0.000 0.000 0.205 84 Q C 1.730 177.730 176.000 -0.000 0.000 0.970 84 Q CA 1.038 56.843 55.803 0.003 0.000 0.876 84 Q CB -0.259 28.478 28.738 -0.001 0.000 0.935 84 Q HN 0.439 nan 8.270 nan 0.000 0.455 85 E N -0.193 119.999 120.200 -0.013 0.000 2.400 85 E HA 0.007 4.357 4.350 -0.000 0.000 0.195 85 E C 2.114 178.693 176.600 -0.035 0.000 1.012 85 E CA 0.063 56.472 56.400 0.014 0.000 0.875 85 E CB 0.277 30.011 29.700 0.056 0.000 0.859 85 E HN 0.080 nan 8.360 nan 0.000 0.498 86 V N 2.071 121.906 119.914 -0.131 0.000 2.287 86 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 86 V C -0.698 175.307 176.094 -0.147 0.000 1.053 86 V CA 2.165 64.330 62.300 -0.225 0.000 1.027 86 V CB -1.428 29.837 31.823 -0.930 0.000 0.646 86 V HN 0.166 nan 8.190 nan 0.000 0.447 87 P HA -0.103 nan 4.420 nan 0.000 0.215 87 P C 1.317 178.560 177.300 -0.096 0.000 1.157 87 P CA 1.433 64.482 63.100 -0.085 0.000 0.868 87 P CB -0.090 31.595 31.700 -0.026 0.000 0.788 88 N N -0.876 117.697 118.700 -0.212 0.000 2.216 88 N HA -0.047 4.693 4.740 -0.000 0.000 0.183 88 N C 1.707 177.054 175.510 -0.271 0.000 1.017 88 N CA 1.288 54.065 53.050 -0.455 0.000 0.861 88 N CB -0.985 36.848 38.487 -1.089 0.000 0.986 88 N HN 0.007 nan 8.380 nan 0.000 0.428 89 A N -0.023 122.752 122.820 -0.075 0.000 1.908 89 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 89 A C 1.573 178.980 177.584 -0.296 0.000 1.181 89 A CA 1.236 53.218 52.037 -0.092 0.000 0.627 89 A CB -0.682 18.183 19.000 -0.225 0.000 0.818 89 A HN 0.274 nan 8.150 nan 0.000 0.445 90 F N -1.684 118.225 119.950 -0.069 0.000 2.721 90 F HA 0.325 4.852 4.527 -0.000 0.000 0.301 90 F C 1.929 177.700 175.800 -0.049 0.000 1.096 90 F CA 0.555 58.522 58.000 -0.056 0.000 1.308 90 F CB 0.577 39.530 39.000 -0.078 0.000 1.086 90 F HN 0.277 nan 8.300 nan 0.000 0.587 91 G N 0.022 108.866 108.800 0.072 0.000 3.829 91 G HA2 0.180 4.140 3.960 -0.000 0.000 0.279 91 G HA3 0.180 4.140 3.960 -0.000 0.000 0.279 91 G C -0.073 174.823 174.900 -0.007 0.000 1.008 91 G CA -0.287 44.835 45.100 0.036 0.000 0.840 91 G HN 0.091 nan 8.290 nan 0.000 0.474 92 R N 1.031 121.512 120.500 -0.031 0.000 2.435 92 R HA 0.515 4.855 4.340 -0.000 0.000 0.308 92 R C -0.838 175.501 176.300 0.066 0.000 0.975 92 R CA -0.343 55.746 56.100 -0.020 0.000 0.867 92 R CB 1.583 31.795 30.300 -0.147 0.000 1.171 92 R HN -0.075 nan 8.270 nan 0.000 0.470 93 V N 6.496 126.463 119.914 0.089 0.000 2.673 93 V HA 0.037 4.157 4.120 -0.000 0.000 0.303 93 V C 0.972 177.174 176.094 0.180 0.000 1.046 93 V CA 0.223 62.596 62.300 0.122 0.000 1.126 93 V CB 0.603 32.522 31.823 0.160 0.000 0.934 93 V HN 0.939 nan 8.190 nan 0.000 0.487 94 L N 3.926 125.272 121.223 0.204 0.000 3.487 94 L HA -0.172 4.168 4.340 -0.000 0.000 0.450 94 L C -0.856 176.249 176.870 0.391 0.000 1.290 94 L CA 0.221 55.239 54.840 0.296 0.000 0.874 94 L CB -1.756 40.439 42.059 0.227 0.000 1.804 94 L HN 0.749 nan 8.230 nan 0.000 0.831 95 Y N 0.390 120.776 120.300 0.143 0.000 2.386 95 Y HA 0.697 5.247 4.550 -0.000 0.000 0.334 95 Y C -0.163 175.661 175.900 -0.127 0.000 1.002 95 Y CA -0.117 58.023 58.100 0.067 0.000 1.068 95 Y CB 2.037 40.504 38.460 0.012 0.000 1.203 95 Y HN 0.155 nan 8.280 nan 0.000 0.443 96 S N 1.907 117.279 115.700 -0.547 0.000 2.547 96 S HA 0.379 4.849 4.470 -0.000 0.000 0.270 96 S C -0.263 173.969 174.600 -0.612 0.000 1.150 96 S CA -0.083 57.718 58.200 -0.665 0.000 0.850 96 S CB 0.912 63.385 63.200 -1.210 0.000 1.118 96 S HN 0.788 nan 8.310 nan 0.000 0.461 97 S N 1.840 117.297 115.700 -0.406 0.000 2.577 97 S HA 0.305 4.775 4.470 -0.000 0.000 0.219 97 S C 0.465 174.926 174.600 -0.232 0.000 0.962 97 S CA -0.291 57.747 58.200 -0.271 0.000 0.921 97 S CB -0.328 62.780 63.200 -0.154 0.000 0.789 97 S HN 0.655 nan 8.310 nan 0.000 0.497 98 K N 0.169 120.360 120.400 -0.347 0.000 2.455 98 K HA 0.284 4.604 4.320 -0.000 0.000 0.206 98 K C -0.271 176.251 176.600 -0.129 0.000 1.027 98 K CA -0.214 55.946 56.287 -0.211 0.000 1.113 98 K CB 0.047 32.438 32.500 -0.182 0.000 0.850 98 K HN 0.218 nan 8.250 nan 0.000 0.503 99 Y N 0.619 120.885 120.300 -0.055 0.000 2.578 99 Y HA -0.011 4.539 4.550 -0.000 0.000 0.297 99 Y C 1.041 176.927 175.900 -0.022 0.000 1.176 99 Y CA -0.637 57.443 58.100 -0.035 0.000 1.315 99 Y CB -0.183 38.251 38.460 -0.043 0.000 1.031 99 Y HN -0.133 nan 8.280 nan 0.000 0.524 100 V N 1.759 121.730 119.914 0.095 0.000 2.686 100 V HA 0.011 4.131 4.120 -0.000 0.000 0.295 100 V C 0.330 176.453 176.094 0.049 0.000 1.055 100 V CA -0.570 61.761 62.300 0.051 0.000 1.050 100 V CB 0.683 32.513 31.823 0.013 0.000 0.984 100 V HN 0.259 nan 8.190 nan 0.000 0.482 101 N N 6.154 124.881 118.700 0.045 0.000 2.416 101 N HA 0.115 4.855 4.740 -0.000 0.000 0.291 101 N C -0.346 175.187 175.510 0.038 0.000 1.257 101 N CA 0.429 53.514 53.050 0.058 0.000 1.043 101 N CB -0.386 38.124 38.487 0.039 0.000 1.441 101 N HN 0.721 nan 8.380 nan 0.000 0.490 102 R N 2.417 122.937 120.500 0.033 0.000 2.604 102 R HA 0.088 4.428 4.340 -0.000 0.000 0.261 102 R C -1.501 174.805 176.300 0.011 0.000 1.080 102 R CA -0.651 55.457 56.100 0.013 0.000 0.917 102 R CB 0.621 30.916 30.300 -0.008 0.000 1.252 102 R HN 0.486 nan 8.270 nan 0.000 0.456 103 Q N 3.074 122.883 119.800 0.015 0.000 2.300 103 Q HA 0.183 4.523 4.340 -0.000 0.000 0.262 103 Q C -0.805 175.206 176.000 0.019 0.000 1.109 103 Q CA 0.408 56.225 55.803 0.024 0.000 0.905 103 Q CB 0.515 29.278 28.738 0.040 0.000 1.280 103 Q HN 0.693 nan 8.270 nan 0.000 0.426 104 T N 0.224 114.787 114.554 0.016 0.000 2.887 104 T HA 0.445 4.795 4.350 -0.000 0.000 0.292 104 T C 0.609 175.332 174.700 0.038 0.000 1.087 104 T CA -0.936 61.175 62.100 0.019 0.000 1.009 104 T CB 1.381 70.243 68.868 -0.009 0.000 1.203 104 T HN 0.636 nan 8.240 nan 0.000 0.518 105 R N 0.185 120.714 120.500 0.049 0.000 2.090 105 R HA 0.228 4.568 4.340 -0.000 0.000 0.228 105 R C 1.586 177.896 176.300 0.016 0.000 1.110 105 R CA 0.928 57.068 56.100 0.067 0.000 0.973 105 R CB -0.581 29.767 30.300 0.081 0.000 0.869 105 R HN 0.772 nan 8.270 nan 0.000 0.440 109 G N 1.539 110.414 108.800 0.125 0.000 2.221 109 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.265 109 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.265 109 G C 0.697 175.645 174.900 0.080 0.000 1.041 109 G CA 0.895 46.002 45.100 0.010 0.000 0.807 109 G HN 0.455 nan 8.290 nan 0.000 0.502 110 L N -0.986 120.270 121.223 0.054 0.000 2.586 110 L HA 0.308 4.648 4.340 -0.000 0.000 0.204 110 L C 2.678 179.495 176.870 -0.088 0.000 1.053 110 L CA 1.757 56.554 54.840 -0.071 0.000 0.856 110 L CB -0.855 41.078 42.059 -0.209 0.000 1.192 110 L HN 0.339 nan 8.230 nan 0.000 0.484 111 G N 0.772 109.554 108.800 -0.031 0.000 2.833 111 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.226 111 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.226 111 G C 1.511 176.410 174.900 -0.000 0.000 1.228 111 G CA 1.813 46.907 45.100 -0.010 0.000 0.779 111 G HN 0.286 nan 8.290 nan 0.000 0.651 112 V N 0.612 120.518 119.914 -0.014 0.000 2.407 112 V HA -0.126 3.994 4.120 -0.000 0.000 0.248 112 V C 2.904 179.018 176.094 0.035 0.000 1.055 112 V CA 2.932 65.256 62.300 0.040 0.000 1.049 112 V CB -0.356 31.503 31.823 0.060 0.000 0.662 112 V HN 0.423 nan 8.190 nan 0.000 0.455 113 K N 0.807 121.198 120.400 -0.015 0.000 2.148 113 K HA 0.040 4.360 4.320 -0.000 0.000 0.204 113 K C 2.163 178.710 176.600 -0.088 0.000 1.050 113 K CA 1.387 57.663 56.287 -0.018 0.000 0.942 113 K CB -0.777 31.714 32.500 -0.015 0.000 0.724 113 K HN 0.551 nan 8.250 nan 0.000 0.446 114 A N 1.131 123.854 122.820 -0.162 0.000 1.902 114 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 114 A C 2.382 179.624 177.584 -0.570 0.000 1.181 114 A CA 1.953 53.781 52.037 -0.347 0.000 0.623 114 A CB -0.931 17.880 19.000 -0.315 0.000 0.818 114 A HN 0.295 nan 8.150 nan 0.000 0.443 115 A N -0.635 122.005 122.820 -0.300 0.000 1.930 115 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 115 A C 2.208 179.781 177.584 -0.018 0.000 1.175 115 A CA 1.699 53.661 52.037 -0.125 0.000 0.627 115 A CB -0.879 18.234 19.000 0.189 0.000 0.815 115 A HN 0.388 nan 8.150 nan 0.000 0.443 116 V N 0.110 120.023 119.914 -0.001 0.000 2.343 116 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 116 V C 2.545 178.637 176.094 -0.003 0.000 1.051 116 V CA 1.920 64.237 62.300 0.029 0.000 1.036 116 V CB -0.728 31.126 31.823 0.053 0.000 0.654 116 V HN 0.564 nan 8.190 nan 0.000 0.451 117 L N -1.570 119.625 121.223 -0.047 0.000 2.056 117 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 117 L C 2.487 179.336 176.870 -0.035 0.000 1.078 117 L CA 1.848 56.662 54.840 -0.044 0.000 0.749 117 L CB -0.662 41.368 42.059 -0.048 0.000 0.901 117 L HN 0.355 nan 8.230 nan 0.000 0.433 118 Y N 0.142 120.311 120.300 -0.217 0.000 2.181 118 Y HA -0.311 4.239 4.550 -0.000 0.000 0.288 118 Y C 2.997 178.929 175.900 0.054 0.000 1.146 118 Y CA 1.634 59.673 58.100 -0.102 0.000 1.164 118 Y CB -0.298 38.015 38.460 -0.245 0.000 0.982 118 Y HN 0.112 nan 8.280 nan 0.000 0.515 119 S N -0.204 115.545 115.700 0.082 0.000 2.359 119 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 119 S C 1.192 175.771 174.600 -0.035 0.000 1.035 119 S CA 0.914 59.139 58.200 0.041 0.000 1.018 119 S CB -0.374 62.873 63.200 0.079 0.000 0.876 119 S HN 0.619 nan 8.310 nan 0.000 0.448 123 Q N 0.783 120.587 119.800 0.006 0.000 2.857 123 Q HA 0.417 4.757 4.340 -0.000 0.000 0.319 123 Q C -0.637 175.358 176.000 -0.009 0.000 0.963 123 Q CA -0.361 55.446 55.803 0.006 0.000 0.770 123 Q CB 0.972 29.723 28.738 0.022 0.000 1.492 123 Q HN 0.001 nan 8.270 nan 0.000 0.493 124 D N -1.779 118.619 120.400 -0.003 0.000 2.469 124 D HA 0.203 4.843 4.640 -0.000 0.000 0.213 124 D C -0.421 175.879 176.300 -0.001 0.000 1.135 124 D CA -0.342 53.654 54.000 -0.006 0.000 0.834 124 D CB 0.455 41.250 40.800 -0.008 0.000 1.009 124 D HN 0.136 nan 8.370 nan 0.000 0.507 125 K N 2.205 122.608 120.400 0.005 0.000 2.234 125 K HA 0.338 4.658 4.320 -0.000 0.000 0.282 125 K C -2.348 174.260 176.600 0.012 0.000 1.039 125 K CA -2.100 54.192 56.287 0.008 0.000 0.928 125 K CB 0.817 33.323 32.500 0.011 0.000 1.039 125 K HN 0.121 nan 8.250 nan 0.000 0.470 126 P HA 0.162 nan 4.420 nan 0.000 0.272 126 P C 0.325 177.633 177.300 0.014 0.000 1.240 126 P CA -0.511 62.597 63.100 0.014 0.000 0.791 126 P CB 0.601 32.311 31.700 0.015 0.000 0.978 127 I N 0.539 121.115 120.570 0.012 0.000 2.696 127 I HA 0.039 4.209 4.170 -0.000 0.000 0.284 127 I C 0.034 176.134 176.117 -0.029 0.000 1.129 127 I CA -0.018 61.279 61.300 -0.006 0.000 1.410 127 I CB 0.373 38.366 38.000 -0.010 0.000 1.399 127 I HN 0.302 nan 8.210 nan 0.000 0.579 128 E N 7.478 127.653 120.200 -0.042 0.000 2.165 128 E HA 0.471 4.821 4.350 -0.000 0.000 0.266 128 E C -1.297 175.247 176.600 -0.093 0.000 0.889 128 E CA -0.524 55.854 56.400 -0.036 0.000 0.756 128 E CB 2.090 31.786 29.700 -0.007 0.000 1.131 128 E HN 0.429 nan 8.360 nan 0.000 0.411 129 I N 2.396 122.913 120.570 -0.088 0.000 2.433 129 I HA 0.242 4.412 4.170 -0.000 0.000 0.292 129 I C -0.185 175.982 176.117 0.084 0.000 1.001 129 I CA -0.423 60.788 61.300 -0.148 0.000 1.119 129 I CB 1.617 39.319 38.000 -0.497 0.000 1.289 129 I HN 0.341 nan 8.210 nan 0.000 0.438 130 E N 3.752 123.994 120.200 0.070 0.000 2.234 130 E HA 0.620 4.970 4.350 -0.000 0.000 0.266 130 E C -1.053 175.638 176.600 0.152 0.000 0.877 130 E CA -0.733 55.748 56.400 0.136 0.000 0.758 130 E CB 2.783 32.531 29.700 0.080 0.000 1.170 130 E HN 0.494 nan 8.360 nan 0.000 0.415 131 T N 0.726 115.418 114.554 0.230 0.000 2.982 131 T HA 0.337 4.687 4.350 -0.000 0.000 0.321 131 T C -1.680 173.193 174.700 0.288 0.000 1.229 131 T CA -0.518 61.721 62.100 0.233 0.000 1.044 131 T CB 1.639 70.639 68.868 0.220 0.000 1.184 131 T HN 0.270 nan 8.240 nan 0.000 0.477 132 S N 5.017 120.861 115.700 0.241 0.000 2.789 132 S HA 0.648 5.118 4.470 -0.000 0.000 0.286 132 S C -2.849 171.886 174.600 0.225 0.000 1.153 132 S CA -1.211 57.141 58.200 0.254 0.000 1.084 132 S CB 0.985 64.301 63.200 0.193 0.000 1.036 132 S HN 0.485 nan 8.310 nan 0.000 0.484 133 P HA 0.068 nan 4.420 nan 0.000 0.270 133 P C -0.498 176.827 177.300 0.042 0.000 1.223 133 P CA -0.422 62.725 63.100 0.079 0.000 0.785 133 P CB 0.352 32.088 31.700 0.060 0.000 0.923 134 V N 3.310 123.143 119.914 -0.136 0.000 2.681 134 V HA -0.153 3.967 4.120 -0.000 0.000 0.306 134 V C 1.214 177.303 176.094 -0.008 0.000 1.077 134 V CA 0.961 63.147 62.300 -0.191 0.000 1.224 134 V CB -1.066 30.590 31.823 -0.278 0.000 0.879 134 V HN 0.751 nan 8.190 nan 0.000 0.494 135 N N 0.828 119.567 118.700 0.064 0.000 2.929 135 N HA -0.185 4.555 4.740 -0.000 0.000 0.234 135 N C 0.722 176.276 175.510 0.073 0.000 0.908 135 N CA 1.489 54.579 53.050 0.066 0.000 0.993 135 N CB -0.847 37.664 38.487 0.040 0.000 1.075 135 N HN 0.852 nan 8.380 nan 0.000 0.603 136 S N 0.468 116.227 115.700 0.099 0.000 2.560 136 S HA 0.151 4.621 4.470 -0.000 0.000 0.284 136 S C 1.128 175.773 174.600 0.075 0.000 1.327 136 S CA 0.134 58.408 58.200 0.124 0.000 1.055 136 S CB 0.770 64.102 63.200 0.221 0.000 0.868 136 S HN 0.208 nan 8.310 nan 0.000 0.506 137 K N 2.672 123.098 120.400 0.044 0.000 2.417 137 K HA 0.204 4.524 4.320 -0.000 0.000 0.196 137 K C 0.385 176.944 176.600 -0.069 0.000 1.023 137 K CA 0.179 56.461 56.287 -0.009 0.000 1.122 137 K CB 0.281 32.776 32.500 -0.009 0.000 0.850 137 K HN 0.408 nan 8.250 nan 0.000 0.521 138 R N 0.705 121.132 120.500 -0.121 0.000 2.750 138 R HA 0.437 4.777 4.340 -0.000 0.000 0.281 138 R C -0.637 175.458 176.300 -0.343 0.000 0.972 138 R CA -0.762 55.136 56.100 -0.336 0.000 0.912 138 R CB 1.863 31.759 30.300 -0.673 0.000 1.187 138 R HN -0.026 nan 8.270 nan 0.000 0.464 139 I N 2.934 123.324 120.570 -0.300 0.000 2.315 139 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 139 I C -0.667 175.287 176.117 -0.272 0.000 1.006 139 I CA -0.576 60.626 61.300 -0.162 0.000 1.265 139 I CB 0.575 38.542 38.000 -0.056 0.000 1.387 139 I HN 0.336 nan 8.210 nan 0.000 0.475 140 Y N 4.184 124.522 120.300 0.064 0.000 2.327 140 Y HA 0.349 4.899 4.550 -0.000 0.000 0.336 140 Y C 0.934 176.843 175.900 0.014 0.000 1.035 140 Y CA -0.691 57.419 58.100 0.017 0.000 1.165 140 Y CB 1.313 39.867 38.460 0.158 0.000 1.181 140 Y HN 0.490 nan 8.280 nan 0.000 0.494 141 T N 0.589 115.071 114.554 -0.119 0.000 2.888 141 T HA 0.815 5.165 4.350 -0.000 0.000 0.284 141 T C -0.939 173.532 174.700 -0.382 0.000 1.017 141 T CA -0.809 61.242 62.100 -0.081 0.000 1.022 141 T CB 1.082 69.903 68.868 -0.079 0.000 1.013 141 T HN 0.361 nan 8.240 nan 0.000 0.465 142 F N -0.116 119.828 119.950 -0.011 0.000 2.631 142 F HA 0.614 5.141 4.527 -0.000 0.000 0.308 142 F C 0.035 175.806 175.800 -0.048 0.000 1.097 142 F CA -1.216 56.769 58.000 -0.025 0.000 0.952 142 F CB 2.595 41.569 39.000 -0.043 0.000 1.307 142 F HN 0.385 nan 8.300 nan 0.000 0.450 143 K N 3.213 123.699 120.400 0.143 0.000 2.397 143 K HA 0.788 5.108 4.320 -0.000 0.000 0.253 143 K C -1.544 175.105 176.600 0.081 0.000 0.932 143 K CA -0.634 55.698 56.287 0.075 0.000 0.795 143 K CB 2.601 35.123 32.500 0.035 0.000 1.159 143 K HN 0.498 nan 8.250 nan 0.000 0.424 144 L N 1.989 123.243 121.223 0.051 0.000 2.393 144 L HA 0.593 4.933 4.340 -0.000 0.000 0.260 144 L C -0.547 176.342 176.870 0.032 0.000 1.002 144 L CA -0.991 53.878 54.840 0.049 0.000 0.818 144 L CB 2.340 44.423 42.059 0.041 0.000 1.369 144 L HN 0.487 nan 8.230 nan 0.000 0.412 145 K N 1.157 121.576 120.400 0.031 0.000 2.399 145 K HA 0.699 5.019 4.320 -0.000 0.000 0.260 145 K C -1.496 175.118 176.600 0.023 0.000 1.049 145 K CA -0.844 55.457 56.287 0.022 0.000 0.890 145 K CB 2.862 35.370 32.500 0.013 0.000 1.430 145 K HN 0.362 nan 8.250 nan 0.000 0.459 146 I N 0.971 121.552 120.570 0.018 0.000 2.465 146 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 146 I C -0.790 175.334 176.117 0.013 0.000 1.014 146 I CA -0.721 60.590 61.300 0.018 0.000 1.093 146 I CB 1.805 39.818 38.000 0.022 0.000 1.267 146 I HN 0.489 nan 8.210 nan 0.000 0.431 147 D N 6.862 127.269 120.400 0.013 0.000 2.374 147 D HA 0.138 4.778 4.640 -0.000 0.000 0.240 147 D C 1.110 177.421 176.300 0.018 0.000 1.229 147 D CA -0.227 53.780 54.000 0.012 0.000 0.895 147 D CB 0.980 41.787 40.800 0.011 0.000 1.046 147 D HN 0.578 nan 8.370 nan 0.000 0.498 148 I N 1.971 122.551 120.570 0.018 0.000 2.394 148 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 148 I C 1.786 177.924 176.117 0.034 0.000 1.136 148 I CA 0.627 61.946 61.300 0.031 0.000 1.425 148 I CB -0.214 37.802 38.000 0.027 0.000 1.079 148 I HN 0.248 nan 8.210 nan 0.000 0.425 149 N N 2.123 120.837 118.700 0.024 0.000 2.142 149 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 149 N C 1.722 177.248 175.510 0.027 0.000 1.023 149 N CA 1.481 54.546 53.050 0.025 0.000 0.852 149 N CB 0.008 38.505 38.487 0.017 0.000 0.998 149 N HN 0.499 nan 8.380 nan 0.000 0.424 150 K N 0.420 120.834 120.400 0.023 0.000 2.400 150 K HA -0.001 4.319 4.320 -0.000 0.000 0.194 150 K C 0.227 176.843 176.600 0.027 0.000 1.033 150 K CA -0.112 56.188 56.287 0.022 0.000 1.021 150 K CB -0.006 32.503 32.500 0.015 0.000 0.808 150 K HN 0.147 nan 8.250 nan 0.000 0.505 151 N N 2.458 121.178 118.700 0.034 0.000 2.696 151 N HA -0.201 4.539 4.740 -0.000 0.000 0.256 151 N C -1.428 174.094 175.510 0.020 0.000 1.031 151 N CA 1.103 54.177 53.050 0.041 0.000 0.730 151 N CB -0.941 37.583 38.487 0.062 0.000 0.894 151 N HN 0.581 nan 8.380 nan 0.000 0.544 152 E N -1.258 118.947 120.200 0.008 0.000 2.383 152 E HA 0.682 5.032 4.350 -0.000 0.000 0.275 152 E C -3.129 173.466 176.600 -0.008 0.000 0.918 152 E CA -2.225 54.167 56.400 -0.013 0.000 0.764 152 E CB 2.019 31.712 29.700 -0.013 0.000 1.252 152 E HN 0.001 nan 8.360 nan 0.000 0.449 153 P HA 0.200 nan 4.420 nan 0.000 0.275 153 P C -0.551 176.755 177.300 0.010 0.000 1.228 153 P CA -0.069 63.030 63.100 -0.002 0.000 0.786 153 P CB 0.601 32.294 31.700 -0.013 0.000 0.927 154 I N 3.336 123.918 120.570 0.021 0.000 2.339 154 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 154 I C 0.419 176.560 176.117 0.041 0.000 0.994 154 I CA -0.798 60.517 61.300 0.025 0.000 1.191 154 I CB 0.960 38.971 38.000 0.019 0.000 1.343 154 I HN 0.125 nan 8.210 nan 0.000 0.458 155 I N 7.131 127.730 120.570 0.048 0.000 2.291 155 I HA 0.084 4.254 4.170 -0.000 0.000 0.292 155 I C 1.024 177.170 176.117 0.048 0.000 1.064 155 I CA -0.036 61.307 61.300 0.072 0.000 1.269 155 I CB 1.116 39.168 38.000 0.087 0.000 1.418 155 I HN 0.449 nan 8.210 nan 0.000 0.485 156 V N 4.831 124.774 119.914 0.047 0.000 2.446 156 V HA 0.046 4.166 4.120 -0.000 0.000 0.244 156 V C 0.779 176.884 176.094 0.018 0.000 1.039 156 V CA 1.218 63.535 62.300 0.028 0.000 1.045 156 V CB -0.449 31.389 31.823 0.024 0.000 0.681 156 V HN 0.690 nan 8.190 nan 0.000 0.459 157 E N -0.692 119.522 120.200 0.023 0.000 2.356 157 E HA 0.672 5.022 4.350 -0.000 0.000 0.275 157 E C -0.776 175.798 176.600 -0.044 0.000 0.904 157 E CA -0.703 55.691 56.400 -0.012 0.000 0.757 157 E CB 3.009 32.698 29.700 -0.019 0.000 1.232 157 E HN 0.130 nan 8.360 nan 0.000 0.442 158 R N 1.189 121.621 120.500 -0.113 0.000 2.515 158 R HA 0.618 4.958 4.340 -0.000 0.000 0.278 158 R C -1.287 174.872 176.300 -0.234 0.000 1.107 158 R CA -0.357 55.580 56.100 -0.271 0.000 0.945 158 R CB 1.620 31.811 30.300 -0.183 0.000 1.219 158 R HN 0.683 nan 8.270 nan 0.000 0.434 159 G N 0.674 109.291 108.800 -0.306 0.000 2.600 159 G HA2 0.544 4.504 3.960 -0.000 0.000 0.293 159 G HA3 0.544 4.504 3.960 -0.000 0.000 0.293 159 G C -1.601 173.188 174.900 -0.184 0.000 1.408 159 G CA -0.362 44.629 45.100 -0.182 0.000 0.782 159 G HN 0.662 nan 8.290 nan 0.000 0.482 160 S N -1.865 113.743 115.700 -0.153 0.000 2.556 160 S HA 0.823 5.293 4.470 -0.000 0.000 0.271 160 S C -1.421 173.071 174.600 -0.181 0.000 1.135 160 S CA -0.723 57.344 58.200 -0.222 0.000 0.858 160 S CB 1.930 64.926 63.200 -0.340 0.000 1.114 160 S HN 1.122 nan 8.310 nan 0.000 0.468 161 V N 1.758 121.553 119.914 -0.199 0.000 3.001 161 V HA 0.523 4.643 4.120 -0.000 0.000 0.314 161 V C -0.157 175.842 176.094 -0.159 0.000 1.099 161 V CA -1.007 61.209 62.300 -0.141 0.000 0.989 161 V CB 1.964 33.729 31.823 -0.098 0.000 1.040 161 V HN 1.105 nan 8.190 nan 0.000 0.434 162 E N 1.872 122.003 120.200 -0.116 0.000 2.398 162 E HA 0.071 4.421 4.350 -0.000 0.000 0.263 162 E C -0.506 176.038 176.600 -0.094 0.000 1.046 162 E CA -0.335 56.002 56.400 -0.105 0.000 0.908 162 E CB 0.561 30.215 29.700 -0.076 0.000 0.963 162 E HN 0.535 nan 8.360 nan 0.000 0.431 163 N N 2.297 120.944 118.700 -0.089 0.000 2.589 163 N HA 0.013 4.753 4.740 -0.000 0.000 0.232 163 N C 0.427 175.883 175.510 -0.090 0.000 1.015 163 N CA 0.023 53.028 53.050 -0.075 0.000 0.931 163 N CB 1.200 39.654 38.487 -0.054 0.000 1.150 163 N HN 0.694 nan 8.380 nan 0.000 0.512 164 T N 1.061 115.559 114.554 -0.093 0.000 2.643 164 T HA -0.098 4.252 4.350 -0.000 0.000 0.256 164 T C 1.467 176.058 174.700 -0.182 0.000 1.061 164 T CA 1.353 63.388 62.100 -0.109 0.000 1.163 164 T CB -0.433 68.386 68.868 -0.082 0.000 0.865 164 T HN 0.451 nan 8.240 nan 0.000 0.407 165 R N 1.552 121.922 120.500 -0.216 0.000 4.828 165 R HA 0.401 4.741 4.340 -0.000 0.000 0.167 165 R C 1.433 177.278 176.300 -0.758 0.000 2.071 165 R CA 0.525 56.360 56.100 -0.442 0.000 1.630 165 R CB -2.145 28.005 30.300 -0.249 0.000 1.359 165 R HN 0.808 nan 8.270 nan 0.000 0.834 166 G N 1.110 109.604 108.800 -0.510 0.000 2.617 166 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.245 166 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.245 166 G C -0.147 174.612 174.900 -0.234 0.000 0.699 166 G CA 0.013 44.925 45.100 -0.313 0.000 1.883 166 G HN 0.566 nan 8.290 nan 0.000 0.565 167 F N -0.790 119.163 119.950 0.006 0.000 2.461 167 F HA 0.641 5.168 4.527 -0.000 0.000 0.332 167 F C 0.669 176.481 175.800 0.020 0.000 1.073 167 F CA -1.584 56.391 58.000 -0.043 0.000 1.017 167 F CB 1.419 40.364 39.000 -0.091 0.000 1.301 167 F HN 0.432 nan 8.300 nan 0.000 0.492 168 H N -1.524 117.703 119.070 0.261 0.000 2.895 168 H HA 0.886 5.442 4.556 -0.000 0.000 0.373 168 H C -0.336 175.059 175.328 0.111 0.000 1.174 168 H CA -1.217 54.923 56.048 0.153 0.000 1.144 168 H CB 1.657 31.491 29.762 0.120 0.000 1.793 168 H HN 0.851 nan 8.280 nan 0.000 0.551 169 G N -0.084 108.891 108.800 0.292 0.000 2.356 169 G HA2 0.417 4.377 3.960 -0.000 0.000 0.266 169 G HA3 0.417 4.377 3.960 -0.000 0.000 0.266 169 G C -1.487 173.512 174.900 0.164 0.000 1.312 169 G CA -0.320 44.903 45.100 0.206 0.000 0.922 169 G HN 0.862 nan 8.290 nan 0.000 0.480 170 T N -0.148 114.486 114.554 0.133 0.000 2.956 170 T HA 0.674 5.024 4.350 -0.000 0.000 0.312 170 T C -0.890 173.870 174.700 0.099 0.000 1.151 170 T CA 0.074 62.250 62.100 0.127 0.000 1.024 170 T CB 1.652 70.611 68.868 0.153 0.000 1.140 170 T HN 1.163 nan 8.240 nan 0.000 0.473 171 S N 1.885 117.631 115.700 0.076 0.000 2.502 171 S HA 0.771 5.241 4.470 -0.000 0.000 0.304 171 S C -1.006 173.602 174.600 0.014 0.000 1.097 171 S CA -0.485 57.746 58.200 0.053 0.000 1.045 171 S CB 0.673 63.901 63.200 0.047 0.000 1.019 171 S HN 0.513 nan 8.310 nan 0.000 0.481 172 V N 3.532 123.459 119.914 0.021 0.000 2.531 172 V HA 0.886 5.006 4.120 -0.000 0.000 0.301 172 V C -0.054 176.048 176.094 0.013 0.000 1.034 172 V CA -0.634 61.654 62.300 -0.020 0.000 0.865 172 V CB 1.305 33.158 31.823 0.050 0.000 0.995 172 V HN 1.065 nan 8.190 nan 0.000 0.424 173 A N 6.196 129.013 122.820 -0.005 0.000 2.374 173 A HA 0.961 5.281 4.320 -0.000 0.000 0.305 173 A C -1.059 176.542 177.584 0.029 0.000 1.053 173 A CA -0.458 51.593 52.037 0.024 0.000 0.726 173 A CB 1.125 20.137 19.000 0.021 0.000 1.229 173 A HN 0.756 nan 8.150 nan 0.000 0.431 174 I N 1.109 121.715 120.570 0.060 0.000 2.619 174 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 174 I C -0.269 175.908 176.117 0.100 0.000 1.100 174 I CA -0.513 60.833 61.300 0.078 0.000 1.043 174 I CB 2.642 40.705 38.000 0.104 0.000 1.239 174 I HN 0.495 nan 8.210 nan 0.000 0.420 175 S N 6.397 122.154 115.700 0.095 0.000 2.437 175 S HA 0.792 5.262 4.470 -0.000 0.000 0.305 175 S C -0.443 174.240 174.600 0.139 0.000 1.109 175 S CA -0.539 57.726 58.200 0.108 0.000 1.099 175 S CB 1.038 64.278 63.200 0.067 0.000 1.004 175 S HN 0.510 nan 8.310 nan 0.000 0.475 176 I N -0.067 120.621 120.570 0.197 0.000 2.894 176 I HA 0.624 4.794 4.170 -0.000 0.000 0.302 176 I C -3.199 173.081 176.117 0.273 0.000 1.188 176 I CA -3.272 58.179 61.300 0.252 0.000 1.014 176 I CB 1.886 40.128 38.000 0.405 0.000 1.242 176 I HN 0.242 nan 8.210 nan 0.000 0.430 177 P HA 0.330 nan 4.420 nan 0.000 0.266 177 P C -0.245 177.270 177.300 0.358 0.000 1.195 177 P CA 0.185 63.416 63.100 0.219 0.000 0.768 177 P CB 0.710 32.408 31.700 -0.003 0.000 0.838 178 G N 0.730 109.765 108.800 0.391 0.000 2.649 178 G HA2 0.487 4.447 3.960 -0.000 0.000 0.290 178 G HA3 0.487 4.447 3.960 -0.000 0.000 0.290 178 G C -1.943 173.087 174.900 0.218 0.000 1.426 178 G CA -0.278 44.944 45.100 0.202 0.000 0.794 178 G HN 0.403 nan 8.290 nan 0.000 0.483 179 D N -0.114 120.312 120.400 0.044 0.000 2.330 179 D HA 0.097 4.737 4.640 -0.000 0.000 0.249 179 D C 0.703 177.035 176.300 0.054 0.000 1.306 179 D CA -0.755 53.310 54.000 0.108 0.000 0.956 179 D CB 0.478 41.323 40.800 0.075 0.000 1.261 179 D HN 0.506 nan 8.370 nan 0.000 0.544 180 W N 4.121 125.342 121.300 -0.131 0.000 2.354 180 W HA -0.086 4.574 4.660 -0.000 0.000 0.315 180 W C -1.311 175.223 176.519 0.024 0.000 1.206 180 W CA 1.081 58.362 57.345 -0.107 0.000 1.290 180 W CB -0.945 28.500 29.460 -0.025 0.000 1.152 180 W HN 0.333 nan 8.180 nan 0.000 0.489 181 P HA -0.203 nan 4.420 nan 0.000 0.216 181 P C 1.319 178.478 177.300 -0.234 0.000 1.153 181 P CA 2.559 65.530 63.100 -0.215 0.000 0.858 181 P CB -0.345 31.349 31.700 -0.011 0.000 0.789 182 K N -1.151 119.168 120.400 -0.135 0.000 2.167 182 K HA 0.080 4.400 4.320 -0.000 0.000 0.203 182 K C 1.944 178.455 176.600 -0.148 0.000 1.052 182 K CA 1.161 57.379 56.287 -0.116 0.000 0.956 182 K CB -0.246 32.224 32.500 -0.051 0.000 0.735 182 K HN 0.042 nan 8.250 nan 0.000 0.451 183 A N 1.122 123.838 122.820 -0.173 0.000 2.195 183 A HA -0.024 4.296 4.320 -0.000 0.000 0.210 183 A C 1.830 179.284 177.584 -0.217 0.000 1.165 183 A CA 0.412 52.381 52.037 -0.114 0.000 0.806 183 A CB -0.059 18.947 19.000 0.010 0.000 0.847 183 A HN 0.150 nan 8.150 nan 0.000 0.482 184 K N 1.136 121.207 120.400 -0.547 0.000 2.001 184 K HA -0.212 4.108 4.320 -0.000 0.000 0.214 184 K C 2.237 178.745 176.600 -0.154 0.000 1.050 184 K CA 2.257 58.059 56.287 -0.809 0.000 0.934 184 K CB -0.291 31.490 32.500 -1.198 0.000 0.718 184 K HN 0.520 nan 8.250 nan 0.000 0.443 185 S N 0.208 115.826 115.700 -0.137 0.000 2.400 185 S HA -0.154 4.316 4.470 -0.000 0.000 0.232 185 S C 1.998 176.614 174.600 0.027 0.000 1.025 185 S CA 1.116 59.301 58.200 -0.026 0.000 0.993 185 S CB -0.312 62.833 63.200 -0.091 0.000 0.808 185 S HN 0.379 nan 8.310 nan 0.000 0.478 186 R N 0.175 120.658 120.500 -0.030 0.000 2.161 186 R HA 0.360 4.700 4.340 -0.000 0.000 0.213 186 R C 2.228 178.653 176.300 0.209 0.000 1.055 186 R CA 0.989 57.078 56.100 -0.018 0.000 0.996 186 R CB -0.314 29.826 30.300 -0.267 0.000 0.901 186 R HN 0.444 nan 8.270 nan 0.000 0.456 187 I N -0.482 120.215 120.570 0.211 0.000 2.252 187 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 187 I C 1.593 177.740 176.117 0.051 0.000 1.102 187 I CA 1.302 62.693 61.300 0.150 0.000 1.385 187 I CB -0.143 37.932 38.000 0.126 0.000 1.064 187 I HN 0.122 nan 8.210 nan 0.000 0.414 188 Y N 0.832 121.216 120.300 0.140 0.000 2.181 188 Y HA -0.292 4.258 4.550 0.000 0.000 0.288 188 Y C 2.611 178.562 175.900 0.085 0.000 1.146 188 Y CA 1.843 60.037 58.100 0.157 0.000 1.164 188 Y CB -0.278 38.300 38.460 0.198 0.000 0.982 188 Y HN 0.150 nan 8.280 nan 0.000 0.515 189 E N -0.686 119.647 120.200 0.223 0.000 2.072 189 E HA -0.251 4.099 4.350 -0.000 0.000 0.191 189 E C 2.053 178.697 176.600 0.072 0.000 0.985 189 E CA 1.291 57.762 56.400 0.118 0.000 0.801 189 E CB -0.678 29.058 29.700 0.059 0.000 0.750 189 E HN 0.534 nan 8.360 nan 0.000 0.452 190 Y N 0.554 120.859 120.300 0.009 0.000 2.128 190 Y HA -0.208 4.342 4.550 0.000 0.000 0.284 190 Y C 1.898 177.689 175.900 -0.181 0.000 1.154 190 Y CA 2.211 60.285 58.100 -0.045 0.000 1.149 190 Y CB -0.187 38.268 38.460 -0.008 0.000 0.976 190 Y HN 0.080 nan 8.280 nan 0.000 0.505 191 I N 0.330 120.789 120.570 -0.186 0.000 2.315 191 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 191 I C 2.567 178.380 176.117 -0.506 0.000 1.117 191 I CA 1.591 62.579 61.300 -0.521 0.000 1.404 191 I CB -0.446 37.192 38.000 -0.603 0.000 1.071 191 I HN 0.190 nan 8.210 nan 0.000 0.419 192 K N 1.395 121.698 120.400 -0.162 0.000 2.057 192 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 192 K C 2.300 178.894 176.600 -0.011 0.000 1.050 192 K CA 1.328 57.640 56.287 0.042 0.000 0.935 192 K CB 0.012 32.611 32.500 0.165 0.000 0.715 192 K HN 0.200 nan 8.250 nan 0.000 0.439 193 R N -0.066 120.385 120.500 -0.083 0.000 2.075 193 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 193 R C 2.365 178.623 176.300 -0.071 0.000 1.126 193 R CA 1.775 57.858 56.100 -0.028 0.000 0.963 193 R CB -0.364 29.924 30.300 -0.020 0.000 0.858 193 R HN 0.255 nan 8.270 nan 0.000 0.435 194 T N 0.593 114.973 114.554 -0.291 0.000 2.652 194 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 194 T C 1.464 176.059 174.700 -0.174 0.000 1.039 194 T CA 1.722 63.635 62.100 -0.313 0.000 1.153 194 T CB -0.506 67.995 68.868 -0.611 0.000 0.863 194 T HN 0.290 nan 8.240 nan 0.000 0.428 195 Y N 1.710 121.788 120.300 -0.370 0.000 2.128 195 Y HA -0.126 4.424 4.550 -0.000 0.000 0.284 195 Y C 2.062 177.920 175.900 -0.070 0.000 1.154 195 Y CA 0.759 58.765 58.100 -0.156 0.000 1.149 195 Y CB -0.771 37.576 38.460 -0.189 0.000 0.976 195 Y HN 0.203 nan 8.280 nan 0.000 0.505 196 I N 0.542 120.986 120.570 -0.210 0.000 2.335 196 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 196 I C 2.102 178.064 176.117 -0.258 0.000 1.129 196 I CA 1.983 63.110 61.300 -0.289 0.000 1.402 196 I CB -0.401 37.521 38.000 -0.129 0.000 1.069 196 I HN 0.417 nan 8.210 nan 0.000 0.424 197 I N -3.288 117.156 120.570 -0.211 0.000 3.883 197 I HA 0.119 4.289 4.170 -0.000 0.000 0.326 197 I C 0.099 176.095 176.117 -0.201 0.000 1.283 197 I CA 0.318 61.483 61.300 -0.223 0.000 1.161 197 I CB 0.018 37.833 38.000 -0.308 0.000 1.012 197 I HN -0.118 nan 8.210 nan 0.000 0.421 198 T N 3.560 117.969 114.554 -0.243 0.000 3.514 198 T HA 0.324 4.674 4.350 -0.000 0.000 0.259 198 T C -1.863 172.562 174.700 -0.458 0.000 1.466 198 T CA -0.808 61.034 62.100 -0.431 0.000 1.562 198 T CB 0.674 69.365 68.868 -0.294 0.000 0.924 198 T HN 0.167 nan 8.240 nan 0.000 0.678 199 P HA -0.091 nan 4.420 nan 0.000 0.226 199 P C 0.955 178.207 177.300 -0.080 0.000 1.153 199 P CA 0.729 63.698 63.100 -0.218 0.000 0.777 199 P CB -0.172 31.443 31.700 -0.142 0.000 0.794 200 Y N -1.364 118.932 120.300 -0.008 0.000 2.490 200 Y HA 0.583 5.133 4.550 -0.000 0.000 0.281 200 Y C 0.893 176.781 175.900 -0.020 0.000 1.174 200 Y CA -1.050 57.046 58.100 -0.007 0.000 1.295 200 Y CB -0.882 37.570 38.460 -0.013 0.000 1.062 200 Y HN -0.128 nan 8.280 nan 0.000 0.522 201 A N 1.219 123.856 122.820 -0.305 0.000 2.294 201 A HA 0.564 4.884 4.320 -0.000 0.000 0.330 201 A C -0.661 176.770 177.584 -0.256 0.000 1.133 201 A CA -0.733 51.101 52.037 -0.337 0.000 0.836 201 A CB 0.985 19.637 19.000 -0.580 0.000 1.190 201 A HN 0.465 nan 8.150 nan 0.000 0.492 202 E N 0.825 120.774 120.200 -0.417 0.000 2.234 202 E HA 0.616 4.966 4.350 -0.000 0.000 0.266 202 E C -1.928 174.398 176.600 -0.458 0.000 0.877 202 E CA -0.363 55.881 56.400 -0.261 0.000 0.758 202 E CB 0.980 30.648 29.700 -0.053 0.000 1.170 202 E HN 0.458 nan 8.360 nan 0.000 0.415 203 F N 3.445 123.395 119.950 -0.000 0.000 2.546 203 F HA 0.568 5.095 4.527 -0.000 0.000 0.320 203 F C -0.108 175.840 175.800 0.247 0.000 1.076 203 F CA -0.829 57.191 58.000 0.033 0.000 0.928 203 F CB 1.571 40.441 39.000 -0.218 0.000 1.189 203 F HN 0.326 nan 8.300 nan 0.000 0.465 204 I N 2.654 123.487 120.570 0.439 0.000 2.498 204 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 204 I C -1.531 174.852 176.117 0.444 0.000 1.032 204 I CA -0.732 60.830 61.300 0.436 0.000 1.073 204 I CB 2.155 40.323 38.000 0.280 0.000 1.251 204 I HN 0.396 nan 8.210 nan 0.000 0.426 205 F N 7.148 127.256 119.950 0.263 0.000 2.499 205 F HA 0.463 4.990 4.527 -0.000 0.000 0.333 205 F C -0.628 175.235 175.800 0.105 0.000 1.138 205 F CA -1.151 56.944 58.000 0.157 0.000 0.945 205 F CB 1.187 40.286 39.000 0.165 0.000 1.181 205 F HN 0.287 nan 8.300 nan 0.000 0.435 206 K N 5.736 126.029 120.400 -0.179 0.000 2.293 206 K HA 0.320 4.640 4.320 -0.000 0.000 0.267 206 K C -0.813 175.392 176.600 -0.657 0.000 1.010 206 K CA -0.611 55.462 56.287 -0.355 0.000 0.875 206 K CB 0.668 33.091 32.500 -0.128 0.000 1.106 206 K HN 0.747 nan 8.250 nan 0.000 0.450 207 D N 3.841 123.744 120.400 -0.829 0.000 2.432 207 D HA 0.226 4.866 4.640 -0.000 0.000 0.258 207 D C -1.914 174.045 176.300 -0.568 0.000 1.146 207 D CA -2.113 51.373 54.000 -0.857 0.000 1.015 207 D CB 0.718 41.033 40.800 -0.809 0.000 1.107 207 D HN 0.192 nan 8.370 nan 0.000 0.529 208 P HA -0.062 nan 4.420 nan 0.000 0.225 208 P C 0.439 177.569 177.300 -0.284 0.000 1.148 208 P CA 1.123 63.932 63.100 -0.485 0.000 0.779 208 P CB 0.123 31.450 31.700 -0.620 0.000 0.780 209 E N -1.775 118.285 120.200 -0.234 0.000 2.478 209 E HA 0.182 4.532 4.350 -0.000 0.000 0.194 209 E C 1.285 177.855 176.600 -0.049 0.000 1.045 209 E CA 0.487 56.864 56.400 -0.037 0.000 0.868 209 E CB -0.213 29.557 29.700 0.117 0.000 0.885 209 E HN 0.169 nan 8.360 nan 0.000 0.505 210 G N 1.648 110.382 108.800 -0.109 0.000 2.176 210 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.232 210 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.232 210 G C -0.165 174.690 174.900 -0.076 0.000 0.986 210 G CA -0.167 44.880 45.100 -0.089 0.000 0.643 210 G HN 0.275 nan 8.290 nan 0.000 0.522 211 N N -0.268 118.394 118.700 -0.063 0.000 2.454 211 N HA 0.412 5.152 4.740 -0.000 0.000 0.254 211 N C -0.252 175.204 175.510 -0.090 0.000 1.228 211 N CA 0.382 53.412 53.050 -0.033 0.000 0.900 211 N CB 1.496 40.015 38.487 0.053 0.000 1.089 211 N HN 0.135 nan 8.380 nan 0.000 0.449 212 V N 1.709 121.599 119.914 -0.039 0.000 2.483 212 V HA 0.376 4.496 4.120 -0.000 0.000 0.297 212 V C -0.335 175.782 176.094 0.037 0.000 1.027 212 V CA -0.593 61.692 62.300 -0.025 0.000 0.855 212 V CB 1.739 33.552 31.823 -0.017 0.000 0.995 212 V HN 0.679 nan 8.190 nan 0.000 0.424 213 T N 4.749 119.364 114.554 0.102 0.000 2.812 213 T HA 0.481 4.831 4.350 -0.000 0.000 0.282 213 T C -1.188 173.547 174.700 0.060 0.000 0.990 213 T CA -0.354 61.778 62.100 0.053 0.000 0.960 213 T CB 1.162 70.091 68.868 0.101 0.000 0.948 213 T HN 0.500 nan 8.240 nan 0.000 0.438 214 Y N 3.085 123.258 120.300 -0.212 0.000 2.330 214 Y HA 0.522 5.072 4.550 -0.000 0.000 0.336 214 Y C -1.503 174.188 175.900 -0.349 0.000 1.036 214 Y CA -1.956 56.066 58.100 -0.130 0.000 1.125 214 Y CB 0.699 39.122 38.460 -0.062 0.000 1.194 214 Y HN 0.643 nan 8.280 nan 0.000 0.469 215 Y N 7.781 127.761 120.300 -0.533 0.000 2.686 215 Y HA 0.374 4.924 4.550 -0.000 0.000 0.331 215 Y C -2.363 173.012 175.900 -0.875 0.000 0.996 215 Y CA -2.572 54.985 58.100 -0.905 0.000 1.293 215 Y CB 0.740 38.568 38.460 -1.054 0.000 1.092 215 Y HN 0.492 nan 8.280 nan 0.000 0.524 216 P HA 0.110 nan 4.420 nan 0.000 0.278 216 P C -0.307 177.006 177.300 0.021 0.000 1.238 216 P CA -0.633 62.170 63.100 -0.495 0.000 0.794 216 P CB 1.179 32.646 31.700 -0.388 0.000 0.955 217 R N 2.651 123.181 120.500 0.050 0.000 2.522 217 R HA 0.095 4.435 4.340 -0.000 0.000 0.284 217 R C 0.560 176.911 176.300 0.086 0.000 1.032 217 R CA 0.110 56.267 56.100 0.094 0.000 1.049 217 R CB -0.256 30.082 30.300 0.063 0.000 0.956 217 R HN 0.493 nan 8.270 nan 0.000 0.422 218 L N 2.663 123.930 121.223 0.073 0.000 2.590 218 L HA 0.192 4.532 4.340 -0.000 0.000 0.227 218 L C 0.790 177.683 176.870 0.038 0.000 1.099 218 L CA 0.121 54.985 54.840 0.040 0.000 0.872 218 L CB 0.586 42.641 42.059 -0.007 0.000 1.088 218 L HN 0.689 nan 8.230 nan 0.000 0.479 219 T N -0.788 113.801 114.554 0.059 0.000 2.885 219 T HA 0.178 4.528 4.350 -0.000 0.000 0.322 219 T C -0.536 174.217 174.700 0.088 0.000 1.387 219 T CA -0.660 61.478 62.100 0.064 0.000 1.041 219 T CB 1.407 70.312 68.868 0.063 0.000 1.287 219 T HN 0.364 nan 8.240 nan 0.000 0.491 220 N N 1.871 120.608 118.700 0.061 0.000 2.251 220 N HA 0.194 4.934 4.740 -0.000 0.000 0.217 220 N C 0.034 175.561 175.510 0.029 0.000 1.124 220 N CA -0.691 52.392 53.050 0.055 0.000 0.843 220 N CB 0.394 38.904 38.487 0.037 0.000 1.024 220 N HN 0.273 nan 8.380 nan 0.000 0.501 221 K N 1.760 122.173 120.400 0.022 0.000 2.281 221 K HA 0.273 4.593 4.320 -0.000 0.000 0.272 221 K C -0.962 175.559 176.600 -0.130 0.000 1.048 221 K CA -0.648 55.618 56.287 -0.035 0.000 0.898 221 K CB 1.014 33.501 32.500 -0.022 0.000 1.128 221 K HN 0.191 nan 8.250 nan 0.000 0.460 222 I N 5.830 126.256 120.570 -0.241 0.000 2.472 222 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 222 I C -1.989 173.897 176.117 -0.385 0.000 1.016 222 I CA -2.354 58.616 61.300 -0.550 0.000 1.348 222 I CB 1.176 38.917 38.000 -0.432 0.000 1.417 222 I HN 0.626 nan 8.210 nan 0.000 0.521 223 P HA 0.031 nan 4.420 nan 0.000 0.269 223 P C -1.216 175.984 177.300 -0.167 0.000 1.215 223 P CA -0.388 62.585 63.100 -0.212 0.000 0.780 223 P CB 0.355 31.963 31.700 -0.153 0.000 0.898 224 K N 3.232 123.571 120.400 -0.102 0.000 2.466 224 K HA 0.020 4.340 4.320 -0.000 0.000 0.278 224 K C -2.032 174.521 176.600 -0.079 0.000 1.048 224 K CA -0.952 55.287 56.287 -0.079 0.000 1.088 224 K CB -0.560 31.908 32.500 -0.053 0.000 0.884 224 K HN 0.292 nan 8.250 nan 0.000 0.478 225 P HA 0.054 nan 4.420 nan 0.000 0.265 225 P C -2.481 174.777 177.300 -0.069 0.000 1.193 225 P CA -0.920 62.129 63.100 -0.086 0.000 0.765 225 P CB 0.087 31.724 31.700 -0.106 0.000 0.823 226 P HA 0.100 nan 4.420 nan 0.000 0.268 226 P C -0.383 176.881 177.300 -0.059 0.000 1.205 226 P CA 0.234 63.310 63.100 -0.041 0.000 0.771 226 P CB 0.592 32.279 31.700 -0.022 0.000 0.858 227 Q N 0.301 120.076 119.800 -0.042 0.000 2.333 227 Q HA 0.283 4.623 4.340 -0.000 0.000 0.266 227 Q C -0.229 175.754 176.000 -0.029 0.000 1.053 227 Q CA -1.017 54.760 55.803 -0.043 0.000 0.890 227 Q CB 1.466 30.183 28.738 -0.035 0.000 1.337 227 Q HN 0.427 nan 8.270 nan 0.000 0.474 228 E N 0.923 121.106 120.200 -0.027 0.000 2.415 228 E HA 0.163 4.513 4.350 -0.000 0.000 0.263 228 E C -0.969 175.619 176.600 -0.019 0.000 0.995 228 E CA -0.270 56.119 56.400 -0.019 0.000 0.915 228 E CB 0.594 30.282 29.700 -0.020 0.000 0.951 228 E HN 0.354 nan 8.360 nan 0.000 0.449 229 V N 0.781 120.687 119.914 -0.014 0.000 3.074 229 V HA 0.525 4.645 4.120 -0.000 0.000 0.314 229 V C -0.446 175.624 176.094 -0.041 0.000 1.117 229 V CA -1.238 61.049 62.300 -0.021 0.000 1.014 229 V CB 1.721 33.541 31.823 -0.005 0.000 1.057 229 V HN 0.569 nan 8.190 nan 0.000 0.438 230 K N 2.104 122.466 120.400 -0.064 0.000 2.258 230 K HA 0.407 4.726 4.320 -0.000 0.000 0.264 230 K C -2.465 174.075 176.600 -0.100 0.000 1.007 230 K CA -1.281 54.935 56.287 -0.118 0.000 0.941 230 K CB 0.435 32.849 32.500 -0.143 0.000 0.966 230 K HN 0.593 nan 8.250 nan 0.000 0.480 231 P HA -0.042 nan 4.420 nan 0.000 0.272 231 P C -0.957 176.335 177.300 -0.014 0.000 1.223 231 P CA 0.028 63.066 63.100 -0.103 0.000 0.784 231 P CB 0.508 32.114 31.700 -0.157 0.000 0.923 232 H N 3.955 122.963 119.070 -0.104 0.000 2.548 232 H HA 0.134 4.690 4.556 -0.000 0.000 0.331 232 H C -1.464 173.706 175.328 -0.263 0.000 1.093 232 H CA -1.885 54.067 56.048 -0.160 0.000 1.367 232 H CB 1.247 30.935 29.762 -0.124 0.000 1.455 232 H HN 0.229 nan 8.280 nan 0.000 0.519 233 P HA -0.187 nan 4.420 nan 0.000 0.218 233 P C 0.386 177.277 177.300 -0.682 0.000 1.149 233 P CA 0.884 63.231 63.100 -1.255 0.000 0.817 233 P CB -0.198 30.165 31.700 -2.228 0.000 0.785 234 Y N 2.067 122.147 120.300 -0.366 0.000 2.754 234 Y HA 0.338 4.888 4.550 0.000 0.000 0.349 234 Y C 1.442 177.414 175.900 0.121 0.000 1.179 234 Y CA 0.818 58.967 58.100 0.081 0.000 1.538 234 Y CB -0.901 37.724 38.460 0.275 0.000 1.200 234 Y HN 0.312 nan 8.280 nan 0.000 0.522 235 G N 3.398 111.992 108.800 -0.343 0.000 2.176 235 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.232 235 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.232 235 G C -0.243 174.601 174.900 -0.095 0.000 0.986 235 G CA -0.131 44.769 45.100 -0.334 0.000 0.643 235 G HN 0.709 nan 8.290 nan 0.000 0.522 236 V N 2.657 122.593 119.914 0.038 0.000 2.599 236 V HA 0.412 4.532 4.120 -0.000 0.000 0.300 236 V C 0.874 177.057 176.094 0.149 0.000 1.034 236 V CA 0.644 63.016 62.300 0.120 0.000 1.115 236 V CB 0.899 32.916 31.823 0.324 0.000 0.934 236 V HN 0.643 nan 8.190 nan 0.000 0.485 237 D N 4.465 124.915 120.400 0.083 0.000 2.437 237 D HA 0.291 4.931 4.640 -0.000 0.000 0.259 237 D C 1.005 177.350 176.300 0.075 0.000 1.118 237 D CA -0.747 53.294 54.000 0.068 0.000 1.017 237 D CB 0.765 41.588 40.800 0.038 0.000 1.120 237 D HN 0.268 nan 8.370 nan 0.000 0.541 238 R N -0.519 120.009 120.500 0.046 0.000 2.081 238 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 238 R C 1.708 178.030 176.300 0.036 0.000 1.131 238 R CA 1.168 57.288 56.100 0.033 0.000 0.960 238 R CB -0.209 30.099 30.300 0.013 0.000 0.856 238 R HN 0.552 nan 8.270 nan 0.000 0.436 239 E N 0.889 121.108 120.200 0.032 0.000 2.106 239 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 239 E C 1.840 178.462 176.600 0.038 0.000 0.984 239 E CA 1.065 57.480 56.400 0.025 0.000 0.806 239 E CB 0.033 29.742 29.700 0.016 0.000 0.750 239 E HN 0.476 nan 8.360 nan 0.000 0.458 240 E N 0.563 120.794 120.200 0.052 0.000 2.077 240 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 240 E C 2.156 178.830 176.600 0.124 0.000 0.989 240 E CA 0.547 56.987 56.400 0.066 0.000 0.800 240 E CB -0.007 29.726 29.700 0.055 0.000 0.746 240 E HN 0.150 nan 8.360 nan 0.000 0.452 241 I N 1.591 122.262 120.570 0.168 0.000 2.151 241 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 241 I C 2.105 178.306 176.117 0.140 0.000 1.080 241 I CA 1.640 63.081 61.300 0.234 0.000 1.339 241 I CB -0.831 37.271 38.000 0.169 0.000 1.039 241 I HN 0.107 nan 8.210 nan 0.000 0.409 242 K N 0.545 120.983 120.400 0.064 0.000 2.057 242 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 242 K C 2.145 178.764 176.600 0.032 0.000 1.049 242 K CA 1.221 57.521 56.287 0.023 0.000 0.931 242 K CB -0.166 32.338 32.500 0.007 0.000 0.714 242 K HN 0.262 nan 8.250 nan 0.000 0.440 243 I N 1.193 121.787 120.570 0.041 0.000 2.208 243 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 243 I C 2.177 178.324 176.117 0.049 0.000 1.097 243 I CA 1.279 62.597 61.300 0.030 0.000 1.363 243 I CB -0.265 37.745 38.000 0.017 0.000 1.051 243 I HN 0.131 nan 8.210 nan 0.000 0.413 244 L N 0.194 121.477 121.223 0.100 0.000 2.046 244 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 244 L C 2.491 179.499 176.870 0.231 0.000 1.077 244 L CA 1.464 56.397 54.840 0.155 0.000 0.747 244 L CB -0.419 41.783 42.059 0.238 0.000 0.896 244 L HN 0.220 nan 8.230 nan 0.000 0.432 245 I N -0.123 120.550 120.570 0.171 0.000 2.163 245 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 245 I C 2.249 178.376 176.117 0.017 0.000 1.081 245 I CA 1.491 62.816 61.300 0.041 0.000 1.353 245 I CB -0.392 37.541 38.000 -0.112 0.000 1.054 245 I HN 0.310 nan 8.210 nan 0.000 0.407 246 N N 1.237 119.942 118.700 0.007 0.000 2.348 246 N HA -0.199 4.541 4.740 -0.000 0.000 0.185 246 N C 1.188 176.692 175.510 -0.009 0.000 1.019 246 N CA 1.462 54.508 53.050 -0.006 0.000 0.880 246 N CB -0.268 38.215 38.487 -0.006 0.000 0.965 246 N HN 0.363 nan 8.380 nan 0.000 0.437 247 N N -0.994 117.706 118.700 0.000 0.000 2.280 247 N HA 0.133 4.873 4.740 -0.000 0.000 0.192 247 N C -0.678 174.809 175.510 -0.038 0.000 1.109 247 N CA -0.314 52.726 53.050 -0.016 0.000 0.855 247 N CB 0.435 38.914 38.487 -0.014 0.000 0.974 247 N HN 0.172 nan 8.380 nan 0.000 0.482 248 L N 1.169 122.368 121.223 -0.041 0.000 2.416 248 L HA 0.082 4.422 4.340 -0.000 0.000 0.272 248 L C 1.286 178.077 176.870 -0.131 0.000 1.161 248 L CA 0.126 54.897 54.840 -0.115 0.000 0.845 248 L CB 0.938 42.925 42.059 -0.120 0.000 1.119 248 L HN 0.037 nan 8.230 nan 0.000 0.464 249 K N 2.133 122.427 120.400 -0.177 0.000 2.128 249 K HA 0.053 4.373 4.320 -0.000 0.000 0.202 249 K C 0.948 177.455 176.600 -0.155 0.000 1.050 249 K CA 0.460 56.667 56.287 -0.133 0.000 0.966 249 K CB 0.111 32.547 32.500 -0.107 0.000 0.759 249 K HN 0.649 nan 8.250 nan 0.000 0.454 250 R N 1.831 122.162 120.500 -0.282 0.000 2.459 250 R HA 0.081 4.421 4.340 -0.000 0.000 0.281 250 R C -0.556 175.636 176.300 -0.180 0.000 1.050 250 R CA -0.359 55.601 56.100 -0.233 0.000 1.055 250 R CB 0.009 30.149 30.300 -0.267 0.000 1.045 250 R HN 0.050 nan 8.270 nan 0.000 0.495 251 D N 1.614 122.008 120.400 -0.010 0.000 2.767 251 D HA 0.069 4.709 4.640 -0.000 0.000 0.231 251 D C -0.607 175.803 176.300 0.183 0.000 1.105 251 D CA 0.215 54.246 54.000 0.052 0.000 1.024 251 D CB -0.837 39.990 40.800 0.045 0.000 1.123 251 D HN 0.441 nan 8.370 nan 0.000 0.470 252 Y N 0.724 121.060 120.300 0.059 0.000 2.597 252 Y HA 0.044 4.594 4.550 0.000 0.000 0.336 252 Y C 1.685 177.626 175.900 0.068 0.000 1.216 252 Y CA -0.705 57.448 58.100 0.088 0.000 1.463 252 Y CB -0.075 38.486 38.460 0.169 0.000 1.303 252 Y HN 0.111 nan 8.280 nan 0.000 0.576 253 T N -0.123 114.548 114.554 0.194 0.000 2.816 253 T HA 0.314 4.664 4.350 -0.000 0.000 0.282 253 T C 1.563 176.344 174.700 0.135 0.000 0.993 253 T CA -0.624 61.541 62.100 0.108 0.000 0.994 253 T CB 0.553 69.455 68.868 0.056 0.000 1.025 253 T HN 0.516 nan 8.240 nan 0.000 0.529 254 I N 0.374 120.996 120.570 0.087 0.000 2.208 254 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 254 I C 2.778 178.998 176.117 0.171 0.000 1.097 254 I CA 1.739 63.111 61.300 0.120 0.000 1.363 254 I CB -0.531 37.494 38.000 0.041 0.000 1.051 254 I HN 0.781 nan 8.210 nan 0.000 0.413 255 K N 1.525 121.976 120.400 0.085 0.000 2.009 255 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 255 K C 1.994 178.608 176.600 0.024 0.000 1.049 255 K CA 1.773 58.090 56.287 0.050 0.000 0.929 255 K CB -0.060 32.447 32.500 0.012 0.000 0.714 255 K HN 0.280 nan 8.250 nan 0.000 0.440 256 E N -0.448 119.730 120.200 -0.035 0.000 2.110 256 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 256 E C 1.793 178.244 176.600 -0.249 0.000 0.988 256 E CA 1.221 57.471 56.400 -0.250 0.000 0.804 256 E CB -0.204 29.242 29.700 -0.422 0.000 0.745 256 E HN 0.327 nan 8.360 nan 0.000 0.458 257 F N 1.366 121.271 119.950 -0.074 0.000 2.095 257 F HA -0.205 4.322 4.527 0.000 0.000 0.298 257 F C 1.836 177.791 175.800 0.258 0.000 1.104 257 F CA 1.388 59.497 58.000 0.182 0.000 1.232 257 F CB -0.152 38.995 39.000 0.246 0.000 0.987 257 F HN -0.079 nan 8.300 nan 0.000 0.475 258 L N -0.246 121.131 121.223 0.257 0.000 2.017 258 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 258 L C 2.631 179.555 176.870 0.091 0.000 1.073 258 L CA 1.506 56.443 54.840 0.161 0.000 0.745 258 L CB -1.047 41.079 42.059 0.112 0.000 0.894 258 L HN 0.284 nan 8.230 nan 0.000 0.432 259 V N -1.521 118.400 119.914 0.012 0.000 2.871 259 V HA -0.072 4.048 4.120 -0.000 0.000 0.256 259 V C 1.854 177.927 176.094 -0.036 0.000 1.082 259 V CA 1.532 63.819 62.300 -0.021 0.000 1.105 259 V CB -0.329 31.470 31.823 -0.041 0.000 0.713 259 V HN 0.450 nan 8.190 nan 0.000 0.473 260 N N 0.027 118.685 118.700 -0.071 0.000 2.402 260 N HA 0.033 4.773 4.740 -0.000 0.000 0.174 260 N C 1.435 176.903 175.510 -0.070 0.000 1.027 260 N CA 0.935 53.952 53.050 -0.055 0.000 0.891 260 N CB 0.115 38.564 38.487 -0.064 0.000 1.016 260 N HN 0.535 nan 8.380 nan 0.000 0.439 261 E N -0.163 119.918 120.200 -0.197 0.000 2.479 261 E HA 0.159 4.509 4.350 -0.000 0.000 0.193 261 E C -0.425 175.713 176.600 -0.770 0.000 1.049 261 E CA 0.127 56.215 56.400 -0.519 0.000 0.870 261 E CB 0.288 29.449 29.700 -0.898 0.000 0.944 261 E HN 0.192 nan 8.360 nan 0.000 0.492 262 F N 0.400 120.191 119.950 -0.264 0.000 2.588 262 F HA 0.315 4.842 4.527 -0.000 0.000 0.314 262 F C 0.846 176.502 175.800 -0.240 0.000 1.069 262 F CA -1.027 56.802 58.000 -0.284 0.000 0.931 262 F CB 1.241 40.011 39.000 -0.384 0.000 1.260 262 F HN -0.363 nan 8.300 nan 0.000 0.465 263 Q N 0.103 119.873 119.800 -0.051 0.000 2.443 263 Q HA 0.227 4.567 4.340 -0.000 0.000 0.232 263 Q C 0.398 176.284 176.000 -0.190 0.000 1.026 263 Q CA 0.439 56.189 55.803 -0.088 0.000 0.924 263 Q CB 0.819 29.531 28.738 -0.044 0.000 1.256 263 Q HN 0.881 nan 8.270 nan 0.000 0.519 264 S N -0.354 115.275 115.700 -0.119 0.000 3.445 264 S HA -0.189 4.281 4.470 -0.000 0.000 0.319 264 S C -0.200 174.333 174.600 -0.112 0.000 1.209 264 S CA 0.642 58.772 58.200 -0.117 0.000 0.934 264 S CB -1.404 61.686 63.200 -0.183 0.000 0.999 264 S HN 0.521 nan 8.310 nan 0.000 0.582 265 I N 1.320 121.832 120.570 -0.098 0.000 2.466 265 I HA 0.478 4.648 4.170 -0.000 0.000 0.279 265 I C 0.922 177.026 176.117 -0.022 0.000 1.033 265 I CA -0.482 60.784 61.300 -0.057 0.000 1.123 265 I CB 1.264 39.196 38.000 -0.115 0.000 1.237 265 I HN 0.251 nan 8.210 nan 0.000 0.460 266 G N 2.864 111.665 108.800 0.001 0.000 2.543 266 G HA2 0.072 4.032 3.960 -0.000 0.000 0.290 266 G HA3 0.072 4.032 3.960 -0.000 0.000 0.290 266 G C 0.366 175.264 174.900 -0.002 0.000 1.310 266 G CA -0.098 45.002 45.100 -0.000 0.000 1.025 266 G HN 0.604 nan 8.290 nan 0.000 0.502 267 D N -1.322 119.075 120.400 -0.004 0.000 2.117 267 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 267 D C 2.794 179.092 176.300 -0.002 0.000 0.987 267 D CA 2.292 56.288 54.000 -0.007 0.000 0.829 267 D CB 0.063 40.857 40.800 -0.009 0.000 0.961 267 D HN 0.393 nan 8.370 nan 0.000 0.460 268 T N -3.583 110.975 114.554 0.006 0.000 2.857 268 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 268 T C 2.066 176.773 174.700 0.011 0.000 1.048 268 T CA 1.489 63.595 62.100 0.010 0.000 1.139 268 T CB -0.829 68.050 68.868 0.018 0.000 0.874 268 T HN -0.071 nan 8.240 nan 0.000 0.455 269 T N 2.062 116.628 114.554 0.019 0.000 2.746 269 T HA 0.084 4.434 4.350 -0.000 0.000 0.267 269 T C 2.441 177.107 174.700 -0.056 0.000 1.039 269 T CA 1.267 63.371 62.100 0.006 0.000 1.142 269 T CB -0.849 68.057 68.868 0.064 0.000 0.866 269 T HN 0.602 nan 8.240 nan 0.000 0.444 270 A N 2.075 124.880 122.820 -0.026 0.000 1.892 270 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 270 A C 2.137 179.703 177.584 -0.029 0.000 1.188 270 A CA 1.994 54.019 52.037 -0.022 0.000 0.631 270 A CB -0.782 18.215 19.000 -0.005 0.000 0.822 270 A HN 0.380 nan 8.150 nan 0.000 0.447 271 D N -0.325 120.062 120.400 -0.022 0.000 2.104 271 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 271 D C 1.953 178.235 176.300 -0.030 0.000 0.994 271 D CA 1.535 55.524 54.000 -0.018 0.000 0.830 271 D CB -0.309 40.486 40.800 -0.007 0.000 0.959 271 D HN 0.508 nan 8.370 nan 0.000 0.452 272 K N 0.232 120.607 120.400 -0.042 0.000 2.063 272 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 272 K C 2.369 178.904 176.600 -0.108 0.000 1.048 272 K CA 0.658 56.919 56.287 -0.044 0.000 0.928 272 K CB -0.078 32.421 32.500 -0.002 0.000 0.713 272 K HN 0.182 nan 8.250 nan 0.000 0.442 273 I N 1.091 121.540 120.570 -0.201 0.000 2.163 273 I HA -0.293 3.877 4.170 -0.000 0.000 0.240 273 I C 2.200 178.269 176.117 -0.080 0.000 1.081 273 I CA 1.194 62.382 61.300 -0.186 0.000 1.353 273 I CB -0.252 37.672 38.000 -0.127 0.000 1.054 273 I HN 0.115 nan 8.210 nan 0.000 0.407 274 L N 0.351 121.544 121.223 -0.051 0.000 2.127 274 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 274 L C 2.534 179.386 176.870 -0.029 0.000 1.089 274 L CA 1.429 56.250 54.840 -0.032 0.000 0.757 274 L CB -0.511 41.539 42.059 -0.014 0.000 0.899 274 L HN 0.326 nan 8.230 nan 0.000 0.434 275 E N 0.407 120.591 120.200 -0.026 0.000 2.046 275 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 275 E C 2.358 178.950 176.600 -0.013 0.000 0.982 275 E CA 0.827 57.218 56.400 -0.015 0.000 0.800 275 E CB 0.006 29.702 29.700 -0.007 0.000 0.756 275 E HN 0.404 nan 8.360 nan 0.000 0.449 276 L N 0.260 121.474 121.223 -0.014 0.000 2.083 276 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 276 L C 2.413 179.275 176.870 -0.013 0.000 1.083 276 L CA 1.132 55.971 54.840 -0.001 0.000 0.752 276 L CB -0.228 41.841 42.059 0.017 0.000 0.899 276 L HN 0.197 nan 8.230 nan 0.000 0.433 277 A N -0.559 122.241 122.820 -0.034 0.000 2.169 277 A HA 0.247 4.567 4.320 -0.000 0.000 0.212 277 A C 1.625 179.184 177.584 -0.041 0.000 1.153 277 A CA 0.671 52.678 52.037 -0.050 0.000 0.756 277 A CB -0.473 18.473 19.000 -0.089 0.000 0.813 277 A HN 0.479 nan 8.150 nan 0.000 0.471 278 G N -0.640 108.142 108.800 -0.030 0.000 2.298 278 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.287 278 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.287 278 G C -0.230 174.653 174.900 -0.028 0.000 1.075 278 G CA 0.468 45.553 45.100 -0.024 0.000 0.960 278 G HN 0.496 nan 8.290 nan 0.000 0.502 279 L N -0.643 120.561 121.223 -0.030 0.000 2.346 279 L HA 0.495 4.835 4.340 -0.000 0.000 0.276 279 L C 0.732 177.591 176.870 -0.019 0.000 1.006 279 L CA -1.071 53.751 54.840 -0.030 0.000 0.817 279 L CB 1.708 43.743 42.059 -0.040 0.000 1.272 279 L HN 0.010 nan 8.230 nan 0.000 0.421 280 K N 3.312 123.702 120.400 -0.016 0.000 2.378 280 K HA 0.110 4.430 4.320 -0.000 0.000 0.288 280 K C -1.645 174.952 176.600 -0.004 0.000 1.057 280 K CA -1.413 54.869 56.287 -0.010 0.000 0.971 280 K CB 0.996 33.490 32.500 -0.009 0.000 0.975 280 K HN 0.263 nan 8.250 nan 0.000 0.475 281 P HA -0.157 nan 4.420 nan 0.000 0.216 281 P C 0.311 177.618 177.300 0.011 0.000 1.150 281 P CA 1.246 64.350 63.100 0.007 0.000 0.843 281 P CB 0.292 31.994 31.700 0.003 0.000 0.787 282 N N -1.254 117.450 118.700 0.007 0.000 2.412 282 N HA -0.008 4.732 4.740 -0.000 0.000 0.184 282 N C 0.608 176.125 175.510 0.012 0.000 1.101 282 N CA 0.265 53.322 53.050 0.011 0.000 0.881 282 N CB -0.354 38.137 38.487 0.007 0.000 0.969 282 N HN 0.187 nan 8.380 nan 0.000 0.459 283 K N 1.383 121.786 120.400 0.005 0.000 2.414 283 K HA -0.010 4.310 4.320 -0.000 0.000 0.272 283 K C -0.207 176.396 176.600 0.005 0.000 0.993 283 K CA -0.021 56.266 56.287 -0.001 0.000 0.964 283 K CB 0.489 32.982 32.500 -0.012 0.000 0.925 283 K HN -0.219 nan 8.250 nan 0.000 0.487 284 K N 3.482 123.883 120.400 0.001 0.000 2.312 284 K HA 0.019 4.339 4.320 -0.000 0.000 0.287 284 K C 0.818 177.403 176.600 -0.025 0.000 1.062 284 K CA -0.015 56.276 56.287 0.007 0.000 0.934 284 K CB 1.506 34.011 32.500 0.009 0.000 1.027 284 K HN 0.475 nan 8.250 nan 0.000 0.478 285 V N 4.381 124.276 119.914 -0.032 0.000 2.469 285 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 285 V C 2.180 178.186 176.094 -0.147 0.000 1.064 285 V CA 2.165 64.381 62.300 -0.140 0.000 1.066 285 V CB -0.374 31.288 31.823 -0.269 0.000 0.667 285 V HN 0.843 nan 8.190 nan 0.000 0.461 286 K N -0.339 120.012 120.400 -0.081 0.000 2.442 286 K HA -0.167 4.153 4.320 -0.000 0.000 0.199 286 K C 1.150 177.712 176.600 -0.064 0.000 1.044 286 K CA 1.896 58.142 56.287 -0.069 0.000 0.941 286 K CB -0.375 32.102 32.500 -0.038 0.000 0.759 286 K HN 0.438 nan 8.250 nan 0.000 0.472 287 N N 0.762 119.425 118.700 -0.062 0.000 2.236 287 N HA 0.142 4.882 4.740 -0.000 0.000 0.196 287 N C -0.194 175.279 175.510 -0.061 0.000 1.114 287 N CA -0.066 52.953 53.050 -0.051 0.000 0.859 287 N CB 0.269 38.735 38.487 -0.035 0.000 0.982 287 N HN 0.155 nan 8.380 nan 0.000 0.493 288 L N 2.001 123.172 121.223 -0.087 0.000 2.578 288 L HA -0.029 4.311 4.340 -0.000 0.000 0.279 288 L C 1.122 177.951 176.870 -0.068 0.000 1.227 288 L CA 0.349 55.135 54.840 -0.090 0.000 0.900 288 L CB 0.081 42.061 42.059 -0.131 0.000 1.144 288 L HN 0.171 nan 8.230 nan 0.000 0.496 289 T N -0.817 113.704 114.554 -0.056 0.000 2.816 289 T HA 0.126 4.476 4.350 -0.000 0.000 0.282 289 T C 1.069 175.743 174.700 -0.043 0.000 0.993 289 T CA -0.935 61.139 62.100 -0.043 0.000 0.994 289 T CB 1.325 70.172 68.868 -0.035 0.000 1.025 289 T HN 0.495 nan 8.240 nan 0.000 0.529 290 E N 0.830 121.010 120.200 -0.034 0.000 2.097 290 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 290 E C 1.972 178.554 176.600 -0.031 0.000 1.000 290 E CA 1.562 57.944 56.400 -0.030 0.000 0.804 290 E CB -0.225 29.462 29.700 -0.022 0.000 0.740 290 E HN 0.753 nan 8.360 nan 0.000 0.454 291 E N 0.784 120.966 120.200 -0.030 0.000 2.107 291 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 291 E C 1.970 178.545 176.600 -0.040 0.000 0.982 291 E CA 0.867 57.249 56.400 -0.030 0.000 0.809 291 E CB -0.114 29.571 29.700 -0.025 0.000 0.756 291 E HN 0.346 nan 8.360 nan 0.000 0.459 292 E N 0.162 120.333 120.200 -0.049 0.000 2.150 292 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 292 E C 1.977 178.527 176.600 -0.083 0.000 0.985 292 E CA 0.606 56.968 56.400 -0.063 0.000 0.814 292 E CB -0.084 29.578 29.700 -0.065 0.000 0.752 292 E HN 0.280 nan 8.360 nan 0.000 0.466 293 I N 0.851 121.376 120.570 -0.075 0.000 2.179 293 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 293 I C 2.391 178.463 176.117 -0.075 0.000 1.088 293 I CA 1.107 62.359 61.300 -0.079 0.000 1.357 293 I CB -0.397 37.571 38.000 -0.054 0.000 1.051 293 I HN 0.080 nan 8.210 nan 0.000 0.409 294 T N 0.545 115.067 114.554 -0.052 0.000 2.720 294 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 294 T C 2.023 176.690 174.700 -0.054 0.000 1.037 294 T CA 1.367 63.443 62.100 -0.040 0.000 1.144 294 T CB -0.236 68.618 68.868 -0.024 0.000 0.864 294 T HN 0.301 nan 8.240 nan 0.000 0.444 295 R N 0.264 120.726 120.500 -0.064 0.000 2.115 295 R HA 0.095 4.435 4.340 -0.000 0.000 0.230 295 R C 2.482 178.708 176.300 -0.123 0.000 1.111 295 R CA 0.742 56.800 56.100 -0.070 0.000 0.976 295 R CB -0.471 29.794 30.300 -0.058 0.000 0.870 295 R HN 0.355 nan 8.270 nan 0.000 0.445 296 L N 0.509 121.617 121.223 -0.192 0.000 1.994 296 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 296 L C 2.227 178.800 176.870 -0.494 0.000 1.071 296 L CA 1.274 55.879 54.840 -0.392 0.000 0.745 296 L CB -0.191 41.614 42.059 -0.423 0.000 0.892 296 L HN 0.035 nan 8.230 nan 0.000 0.431 297 V N -0.269 119.479 119.914 -0.276 0.000 2.343 297 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 297 V C 2.514 178.614 176.094 0.010 0.000 1.051 297 V CA 1.656 63.886 62.300 -0.117 0.000 1.036 297 V CB -0.527 31.284 31.823 -0.021 0.000 0.654 297 V HN 0.451 nan 8.190 nan 0.000 0.451 298 E N -0.010 120.190 120.200 -0.001 0.000 2.110 298 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 298 E C 2.327 178.988 176.600 0.101 0.000 0.988 298 E CA 1.737 58.171 56.400 0.056 0.000 0.804 298 E CB -0.433 29.285 29.700 0.031 0.000 0.745 298 E HN 0.600 nan 8.360 nan 0.000 0.458 299 T N 1.277 115.862 114.554 0.051 0.000 2.737 299 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 299 T C 1.593 176.482 174.700 0.315 0.000 1.038 299 T CA 0.687 62.850 62.100 0.105 0.000 1.144 299 T CB -0.261 68.603 68.868 -0.005 0.000 0.866 299 T HN 0.046 nan 8.240 nan 0.000 0.434 300 F N 1.738 121.797 119.950 0.181 0.000 2.120 300 F HA -0.019 4.508 4.527 -0.000 0.000 0.300 300 F C 2.321 178.422 175.800 0.502 0.000 1.095 300 F CA 0.740 58.954 58.000 0.358 0.000 1.249 300 F CB -0.710 38.393 39.000 0.172 0.000 0.995 300 F HN 0.133 nan 8.300 nan 0.000 0.480 301 K N -0.333 120.380 120.400 0.522 0.000 2.097 301 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 301 K C 1.978 178.852 176.600 0.457 0.000 1.050 301 K CA 0.878 57.448 56.287 0.472 0.000 0.938 301 K CB 0.143 32.800 32.500 0.261 0.000 0.718 301 K HN -0.043 nan 8.250 nan 0.000 0.442 302 K N -0.435 120.158 120.400 0.320 0.000 2.284 302 K HA -0.016 4.304 4.320 -0.000 0.000 0.198 302 K C 0.216 176.909 176.600 0.155 0.000 1.048 302 K CA 0.149 56.560 56.287 0.206 0.000 0.987 302 K CB -0.269 32.315 32.500 0.140 0.000 0.800 302 K HN 0.073 nan 8.250 nan 0.000 0.486 303 Y N 3.137 123.442 120.300 0.009 0.000 2.805 303 Y HA -0.146 4.404 4.550 0.000 0.000 0.331 303 Y C 0.859 176.597 175.900 -0.269 0.000 1.241 303 Y CA 0.660 58.618 58.100 -0.236 0.000 1.546 303 Y CB 0.374 38.474 38.460 -0.600 0.000 1.248 303 Y HN 0.125 nan 8.280 nan 0.000 0.559 304 E N 2.534 122.341 120.200 -0.656 0.000 2.474 304 E HA -0.006 4.344 4.350 -0.000 0.000 0.195 304 E C -0.246 176.009 176.600 -0.576 0.000 1.039 304 E CA 0.355 56.469 56.400 -0.476 0.000 0.881 304 E CB 0.421 29.941 29.700 -0.299 0.000 0.970 304 E HN 0.641 nan 8.360 nan 0.000 0.486 305 D N 0.318 120.059 120.400 -1.098 0.000 2.643 305 D HA 0.086 4.726 4.640 -0.000 0.000 0.244 305 D C -0.627 175.552 176.300 -0.201 0.000 1.257 305 D CA -0.121 53.494 54.000 -0.642 0.000 0.831 305 D CB -0.027 40.403 40.800 -0.616 0.000 1.043 305 D HN -0.021 nan 8.370 nan 0.000 0.488 306 F N 1.561 121.516 119.950 0.008 0.000 2.427 306 F HA 0.235 4.762 4.527 -0.000 0.000 0.352 306 F C 1.549 177.408 175.800 0.099 0.000 1.100 306 F CA -0.641 57.463 58.000 0.174 0.000 1.191 306 F CB 0.591 39.736 39.000 0.241 0.000 1.128 306 F HN -0.397 nan 8.300 nan 0.000 0.533 307 R N 1.427 122.120 120.500 0.320 0.000 2.679 307 R HA 0.159 4.499 4.340 -0.000 0.000 0.268 307 R C 0.536 176.980 176.300 0.240 0.000 1.044 307 R CA -0.098 56.117 56.100 0.191 0.000 1.105 307 R CB 0.434 30.812 30.300 0.131 0.000 0.989 307 R HN 0.799 nan 8.270 nan 0.000 0.447 308 S N 2.979 118.746 115.700 0.112 0.000 2.576 308 S HA 0.174 4.644 4.470 -0.000 0.000 0.272 308 S C -2.130 172.521 174.600 0.084 0.000 1.352 308 S CA -1.239 56.981 58.200 0.033 0.000 1.021 308 S CB 0.601 63.774 63.200 -0.045 0.000 0.887 308 S HN 0.333 nan 8.310 nan 0.000 0.542 309 P HA 0.247 nan 4.420 nan 0.000 0.274 309 P C -0.400 176.917 177.300 0.027 0.000 1.256 309 P CA -0.621 62.542 63.100 0.106 0.000 0.795 309 P CB 0.349 32.076 31.700 0.046 0.000 1.038 310 S N 0.339 116.056 115.700 0.029 0.000 2.537 310 S HA 0.225 4.695 4.470 -0.000 0.000 0.286 310 S C 1.484 176.080 174.600 -0.006 0.000 1.299 310 S CA 0.051 58.255 58.200 0.007 0.000 1.067 310 S CB -0.360 62.843 63.200 0.006 0.000 0.864 310 S HN 0.450 nan 8.310 nan 0.000 0.494 311 A N 4.324 127.134 122.820 -0.016 0.000 2.019 311 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 311 A C 1.638 179.216 177.584 -0.011 0.000 1.164 311 A CA 1.555 53.579 52.037 -0.021 0.000 0.644 311 A CB -0.577 18.408 19.000 -0.025 0.000 0.805 311 A HN 0.870 nan 8.150 nan 0.000 0.449 312 D N 0.197 120.592 120.400 -0.008 0.000 2.351 312 D HA -0.051 4.589 4.640 -0.000 0.000 0.216 312 D C 1.907 178.205 176.300 -0.004 0.000 0.968 312 D CA 1.089 55.084 54.000 -0.008 0.000 0.899 312 D CB -0.268 40.526 40.800 -0.010 0.000 0.907 312 D HN 0.406 nan 8.370 nan 0.000 0.514 313 S N -0.145 115.556 115.700 0.001 0.000 2.419 313 S HA -0.065 4.405 4.470 -0.000 0.000 0.235 313 S C 1.093 175.700 174.600 0.013 0.000 1.019 313 S CA 0.644 58.849 58.200 0.008 0.000 0.982 313 S CB 0.205 63.417 63.200 0.020 0.000 0.789 313 S HN 0.239 nan 8.310 nan 0.000 0.490 314 L N -0.468 120.764 121.223 0.015 0.000 2.279 314 L HA 0.568 4.908 4.340 -0.000 0.000 0.262 314 L C -0.152 176.735 176.870 0.028 0.000 1.019 314 L CA -0.608 54.248 54.840 0.027 0.000 0.823 314 L CB 1.860 43.940 42.059 0.035 0.000 1.358 314 L HN -0.166 nan 8.230 nan 0.000 0.432 315 S N 0.886 116.617 115.700 0.051 0.000 2.566 315 S HA 0.577 5.047 4.470 -0.000 0.000 0.324 315 S C -0.600 174.070 174.600 0.117 0.000 1.081 315 S CA -0.675 57.561 58.200 0.061 0.000 1.105 315 S CB 0.790 64.023 63.200 0.055 0.000 0.981 315 S HN 0.404 nan 8.310 nan 0.000 0.464 316 V N 4.258 124.232 119.914 0.100 0.000 2.973 316 V HA 0.588 4.708 4.120 -0.000 0.000 0.314 316 V C 1.191 177.343 176.094 0.097 0.000 1.066 316 V CA -0.394 61.995 62.300 0.150 0.000 1.021 316 V CB 0.873 32.752 31.823 0.092 0.000 1.076 316 V HN 0.858 nan 8.190 nan 0.000 0.462 317 I N 1.609 122.216 120.570 0.063 0.000 2.233 317 I HA 0.366 4.536 4.170 -0.000 0.000 0.243 317 I C 1.335 177.433 176.117 -0.032 0.000 1.093 317 I CA 1.546 62.806 61.300 -0.068 0.000 1.380 317 I CB -0.493 37.360 38.000 -0.245 0.000 1.067 317 I HN 1.170 nan 8.210 nan 0.000 0.413 318 G N 1.005 109.802 108.800 -0.006 0.000 2.911 318 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 318 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 318 G C 0.087 174.972 174.900 -0.025 0.000 1.136 318 G CA -0.436 44.657 45.100 -0.010 0.000 0.764 318 G HN 0.284 nan 8.290 nan 0.000 0.626 319 E N 0.479 120.668 120.200 -0.019 0.000 2.086 319 E HA -0.219 4.131 4.350 -0.000 0.000 0.200 319 E C 1.816 178.392 176.600 -0.041 0.000 1.012 319 E CA 1.886 58.269 56.400 -0.028 0.000 0.812 319 E CB -0.006 29.680 29.700 -0.024 0.000 0.743 319 E HN 0.615 nan 8.360 nan 0.000 0.453 320 D N 0.644 121.022 120.400 -0.037 0.000 2.084 320 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 320 D C 2.059 178.329 176.300 -0.051 0.000 0.990 320 D CA 0.693 54.668 54.000 -0.042 0.000 0.826 320 D CB -0.375 40.406 40.800 -0.032 0.000 0.971 320 D HN 0.110 nan 8.370 nan 0.000 0.453 321 L N 0.534 121.725 121.223 -0.054 0.000 2.046 321 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 321 L C 2.441 179.258 176.870 -0.088 0.000 1.077 321 L CA 0.824 55.620 54.840 -0.073 0.000 0.747 321 L CB -0.178 41.834 42.059 -0.079 0.000 0.896 321 L HN 0.048 nan 8.230 nan 0.000 0.432 322 I N -0.297 120.220 120.570 -0.088 0.000 2.127 322 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 322 I C 2.412 178.490 176.117 -0.064 0.000 1.075 322 I CA 1.597 62.843 61.300 -0.089 0.000 1.334 322 I CB -0.318 37.639 38.000 -0.072 0.000 1.040 322 I HN 0.328 nan 8.210 nan 0.000 0.405 323 E N 0.707 120.867 120.200 -0.067 0.000 2.051 323 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 323 E C 2.281 178.845 176.600 -0.060 0.000 0.991 323 E CA 1.174 57.528 56.400 -0.076 0.000 0.799 323 E CB -0.199 29.442 29.700 -0.097 0.000 0.748 323 E HN 0.458 nan 8.360 nan 0.000 0.449 324 L N 0.659 121.847 121.223 -0.058 0.000 2.042 324 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 324 L C 2.297 179.140 176.870 -0.044 0.000 1.076 324 L CA 1.804 56.613 54.840 -0.051 0.000 0.749 324 L CB -0.495 41.531 42.059 -0.055 0.000 0.893 324 L HN 0.166 nan 8.230 nan 0.000 0.432 325 G N -0.023 108.747 108.800 -0.050 0.000 2.421 325 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 325 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 325 G C 1.532 176.448 174.900 0.027 0.000 1.171 325 G CA 0.920 45.997 45.100 -0.039 0.000 0.775 325 G HN 0.394 nan 8.290 nan 0.000 0.543 326 L N -0.292 120.971 121.223 0.066 0.000 2.127 326 L HA -0.067 4.273 4.340 -0.000 0.000 0.211 326 L C 2.901 179.870 176.870 0.164 0.000 1.089 326 L CA 1.219 56.169 54.840 0.183 0.000 0.757 326 L CB -0.193 41.913 42.059 0.079 0.000 0.899 326 L HN 0.179 nan 8.230 nan 0.000 0.434 327 K N -0.238 120.192 120.400 0.049 0.000 2.116 327 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 327 K C 2.141 178.747 176.600 0.009 0.000 1.052 327 K CA 0.762 57.065 56.287 0.027 0.000 0.952 327 K CB 0.008 32.501 32.500 -0.011 0.000 0.729 327 K HN 0.093 nan 8.250 nan 0.000 0.446 328 K N 1.026 121.415 120.400 -0.018 0.000 2.002 328 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 328 K C 1.907 178.454 176.600 -0.089 0.000 1.048 328 K CA 1.495 57.753 56.287 -0.047 0.000 0.930 328 K CB -0.026 32.439 32.500 -0.058 0.000 0.714 328 K HN 0.049 nan 8.250 nan 0.000 0.438 329 I N -0.640 119.836 120.570 -0.156 0.000 2.277 329 I HA -0.166 4.004 4.170 -0.000 0.000 0.243 329 I C 1.549 177.397 176.117 -0.448 0.000 1.094 329 I CA 1.033 62.097 61.300 -0.393 0.000 1.393 329 I CB -0.064 37.520 38.000 -0.693 0.000 1.078 329 I HN 0.051 nan 8.210 nan 0.000 0.417 330 F N -0.150 119.788 119.950 -0.021 0.000 2.717 330 F HA 0.207 4.734 4.527 -0.000 0.000 0.295 330 F C 0.834 176.617 175.800 -0.029 0.000 1.117 330 F CA -0.329 57.655 58.000 -0.027 0.000 1.361 330 F CB -0.385 38.597 39.000 -0.030 0.000 1.112 330 F HN 0.011 nan 8.300 nan 0.000 0.594 331 N N 1.266 120.033 118.700 0.111 0.000 2.669 331 N HA -0.152 4.588 4.740 -0.000 0.000 0.266 331 N C -2.931 172.622 175.510 0.071 0.000 1.024 331 N CA 0.039 53.126 53.050 0.063 0.000 0.766 331 N CB -0.558 37.948 38.487 0.032 0.000 0.898 331 N HN 0.089 nan 8.380 nan 0.000 0.548 332 P HA 0.305 nan 4.420 nan 0.000 0.280 332 P C 0.246 177.581 177.300 0.058 0.000 1.272 332 P CA -0.424 62.710 63.100 0.056 0.000 0.819 332 P CB 0.696 32.418 31.700 0.038 0.000 1.122 333 D N -0.982 119.475 120.400 0.094 0.000 2.323 333 D HA 0.090 4.730 4.640 -0.000 0.000 0.209 333 D C -0.131 176.211 176.300 0.069 0.000 0.973 333 D CA 1.158 55.238 54.000 0.133 0.000 0.874 333 D CB 0.086 41.038 40.800 0.253 0.000 0.930 333 D HN 0.282 nan 8.370 nan 0.000 0.521 334 F N 0.021 119.849 119.950 -0.203 0.000 2.635 334 F HA 0.507 5.034 4.527 -0.000 0.000 0.314 334 F C -1.896 173.794 175.800 -0.184 0.000 1.119 334 F CA -0.822 56.954 58.000 -0.373 0.000 1.000 334 F CB 1.360 39.726 39.000 -1.057 0.000 1.278 334 F HN -0.195 nan 8.300 nan 0.000 0.446 335 A N 3.751 125.993 122.820 -0.963 0.000 2.539 335 A HA 1.025 5.345 4.320 -0.000 0.000 0.296 335 A C -1.746 175.244 177.584 -0.990 0.000 1.073 335 A CA -0.144 51.451 52.037 -0.736 0.000 0.700 335 A CB 1.552 20.363 19.000 -0.316 0.000 1.296 335 A HN 1.803 nan 8.150 nan 0.000 0.405 336 A N 0.348 122.838 122.820 -0.550 0.000 2.594 336 A HA 0.973 5.293 4.320 -0.000 0.000 0.291 336 A C -0.358 177.153 177.584 -0.121 0.000 1.105 336 A CA 0.113 51.967 52.037 -0.304 0.000 0.694 336 A CB 1.333 20.231 19.000 -0.170 0.000 1.291 336 A HN 2.430 nan 8.150 nan 0.000 0.410 337 S N -0.501 115.155 115.700 -0.073 0.000 2.579 337 S HA 0.808 5.278 4.470 -0.000 0.000 0.272 337 S C -1.153 173.438 174.600 -0.015 0.000 1.141 337 S CA -0.492 57.688 58.200 -0.034 0.000 0.843 337 S CB 1.356 64.531 63.200 -0.042 0.000 1.122 337 S HN 1.880 nan 8.310 nan 0.000 0.468 338 I N 0.658 121.227 120.570 -0.001 0.000 2.686 338 I HA 0.619 4.789 4.170 -0.000 0.000 0.295 338 I C -1.133 174.987 176.117 0.007 0.000 1.114 338 I CA 0.001 61.301 61.300 0.001 0.000 1.038 338 I CB 2.468 40.470 38.000 0.003 0.000 1.238 338 I HN 0.812 nan 8.210 nan 0.000 0.420 339 T N 6.840 121.395 114.554 0.002 0.000 2.853 339 T HA 0.445 4.795 4.350 -0.000 0.000 0.317 339 T C 0.090 174.784 174.700 -0.010 0.000 1.059 339 T CA -0.541 61.562 62.100 0.005 0.000 0.954 339 T CB 0.210 69.081 68.868 0.006 0.000 0.994 339 T HN 0.431 nan 8.240 nan 0.000 0.479 340 R N 2.289 122.779 120.500 -0.016 0.000 2.738 340 R HA 0.253 4.593 4.340 -0.000 0.000 0.268 340 R C 0.469 176.734 176.300 -0.059 0.000 1.062 340 R CA -0.383 55.694 56.100 -0.037 0.000 1.158 340 R CB 0.823 31.096 30.300 -0.045 0.000 1.046 340 R HN 0.495 nan 8.270 nan 0.000 0.493 341 K N 1.921 122.280 120.400 -0.069 0.000 2.319 341 K HA 0.106 4.426 4.320 -0.000 0.000 0.265 341 K C -2.117 174.395 176.600 -0.147 0.000 1.000 341 K CA -1.202 55.034 56.287 -0.085 0.000 0.943 341 K CB 0.026 32.483 32.500 -0.071 0.000 0.950 341 K HN 0.292 nan 8.250 nan 0.000 0.485 342 P HA 0.037 nan 4.420 nan 0.000 0.269 342 P C -0.625 176.472 177.300 -0.338 0.000 1.209 342 P CA 0.146 63.098 63.100 -0.246 0.000 0.776 342 P CB 0.696 32.303 31.700 -0.155 0.000 0.876 343 K N 0.667 120.709 120.400 -0.597 0.000 2.197 343 K HA 0.890 5.210 4.320 -0.000 0.000 0.247 343 K C -0.939 175.398 176.600 -0.439 0.000 1.077 343 K CA -0.924 55.028 56.287 -0.559 0.000 0.882 343 K CB 1.994 34.089 32.500 -0.674 0.000 1.396 343 K HN 0.436 nan 8.250 nan 0.000 0.482 344 A N 0.491 123.273 122.820 -0.064 0.000 2.515 344 A HA 0.716 5.036 4.320 -0.000 0.000 0.298 344 A C -1.931 176.040 177.584 0.645 0.000 1.059 344 A CA -0.690 51.467 52.037 0.201 0.000 0.698 344 A CB 1.165 20.013 19.000 -0.253 0.000 1.289 344 A HN 0.702 nan 8.150 nan 0.000 0.404 345 Y N -0.457 120.077 120.300 0.390 0.000 2.441 345 Y HA 0.571 5.121 4.550 0.000 0.000 0.334 345 Y C 0.038 175.988 175.900 0.083 0.000 1.061 345 Y CA -0.805 57.416 58.100 0.201 0.000 1.032 345 Y CB 1.218 39.734 38.460 0.093 0.000 1.266 345 Y HN 0.870 nan 8.280 nan 0.000 0.441 346 Q N 3.705 123.357 119.800 -0.246 0.000 2.434 346 Q HA -0.222 4.118 4.340 -0.000 0.000 0.299 346 Q C 1.182 176.929 176.000 -0.422 0.000 1.286 346 Q CA 1.535 57.160 55.803 -0.296 0.000 0.872 346 Q CB -1.609 27.015 28.738 -0.189 0.000 1.193 346 Q HN 1.846 nan 8.270 nan 0.000 0.466 347 G N -1.033 107.576 108.800 -0.318 0.000 2.179 347 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 347 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 347 G C -0.207 174.491 174.900 -0.337 0.000 0.977 347 G CA 0.341 45.267 45.100 -0.290 0.000 0.641 347 G HN 0.570 nan 8.290 nan 0.000 0.533 348 H N 0.955 119.905 119.070 -0.200 0.000 2.504 348 H HA 0.400 4.956 4.556 -0.000 0.000 0.322 348 H C -2.493 172.873 175.328 0.063 0.000 1.055 348 H CA -1.861 54.102 56.048 -0.142 0.000 1.231 348 H CB 1.788 31.331 29.762 -0.364 0.000 1.417 348 H HN 0.116 nan 8.280 nan 0.000 0.472 349 P HA 0.062 nan 4.420 nan 0.000 0.271 349 P C -0.607 176.871 177.300 0.297 0.000 1.216 349 P CA 0.121 63.310 63.100 0.148 0.000 0.776 349 P CB 0.245 31.988 31.700 0.072 0.000 0.881 350 F N 0.943 120.946 119.950 0.087 0.000 2.626 350 F HA 0.778 5.305 4.527 -0.000 0.000 0.311 350 F C -1.448 174.358 175.800 0.009 0.000 1.088 350 F CA -1.374 56.664 58.000 0.063 0.000 0.949 350 F CB 1.252 40.316 39.000 0.107 0.000 1.322 350 F HN 0.037 nan 8.300 nan 0.000 0.461 351 I N 2.529 123.116 120.570 0.028 0.000 2.545 351 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 351 I C -1.127 175.011 176.117 0.035 0.000 1.040 351 I CA -1.259 59.994 61.300 -0.077 0.000 1.068 351 I CB 2.316 40.282 38.000 -0.056 0.000 1.251 351 I HN 0.520 nan 8.210 nan 0.000 0.424 352 V N 5.745 125.678 119.914 0.033 0.000 2.435 352 V HA 0.379 4.499 4.120 -0.000 0.000 0.290 352 V C -0.241 175.871 176.094 0.030 0.000 1.030 352 V CA -0.526 61.810 62.300 0.060 0.000 0.881 352 V CB 1.683 33.573 31.823 0.112 0.000 0.983 352 V HN 0.682 nan 8.190 nan 0.000 0.445 353 E N 2.902 123.133 120.200 0.052 0.000 2.227 353 E HA 0.843 5.193 4.350 -0.000 0.000 0.268 353 E C -0.668 175.984 176.600 0.086 0.000 0.907 353 E CA -0.790 55.654 56.400 0.073 0.000 0.786 353 E CB 2.482 32.252 29.700 0.117 0.000 1.191 353 E HN 0.774 nan 8.360 nan 0.000 0.411 354 A N 1.150 124.007 122.820 0.061 0.000 2.515 354 A HA 0.829 5.149 4.320 -0.000 0.000 0.298 354 A C -0.744 176.865 177.584 0.043 0.000 1.059 354 A CA -0.409 51.667 52.037 0.065 0.000 0.698 354 A CB 2.077 21.112 19.000 0.057 0.000 1.289 354 A HN 0.606 nan 8.150 nan 0.000 0.404 355 G N -0.680 108.148 108.800 0.046 0.000 2.667 355 G HA2 0.679 4.639 3.960 -0.000 0.000 0.298 355 G HA3 0.679 4.639 3.960 -0.000 0.000 0.298 355 G C -1.799 173.114 174.900 0.021 0.000 1.377 355 G CA -0.435 44.675 45.100 0.017 0.000 0.964 355 G HN 1.681 nan 8.290 nan 0.000 0.493 356 V N 0.334 120.250 119.914 0.004 0.000 2.760 356 V HA 0.902 5.022 4.120 -0.000 0.000 0.309 356 V C -0.591 175.496 176.094 -0.013 0.000 1.077 356 V CA -0.178 62.133 62.300 0.019 0.000 0.910 356 V CB 1.695 33.583 31.823 0.109 0.000 1.008 356 V HN 1.653 nan 8.190 nan 0.000 0.424 357 A N 5.640 128.444 122.820 -0.026 0.000 2.435 357 A HA 0.947 5.267 4.320 -0.000 0.000 0.304 357 A C -1.637 176.001 177.584 0.090 0.000 1.064 357 A CA -0.522 51.506 52.037 -0.016 0.000 0.727 357 A CB 1.677 20.608 19.000 -0.115 0.000 1.284 357 A HN 1.302 nan 8.150 nan 0.000 0.415 358 F N 1.143 121.094 119.950 0.002 0.000 2.596 358 F HA 0.607 5.134 4.527 -0.000 0.000 0.311 358 F C 0.487 176.313 175.800 0.043 0.000 1.116 358 F CA 1.050 59.065 58.000 0.024 0.000 0.957 358 F CB 1.844 40.886 39.000 0.070 0.000 1.250 358 F HN 1.822 nan 8.300 nan 0.000 0.444 359 G N 2.634 111.115 108.800 -0.532 0.000 2.545 359 G HA2 0.375 4.335 3.960 -0.000 0.000 0.216 359 G HA3 0.375 4.335 3.960 -0.000 0.000 0.216 359 G C 0.523 175.371 174.900 -0.087 0.000 1.314 359 G CA 0.052 45.018 45.100 -0.223 0.000 0.906 359 G HN 2.381 nan 8.290 nan 0.000 0.563 360 G N -1.382 107.422 108.800 0.006 0.000 2.596 360 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.295 360 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.295 360 G C 1.392 176.296 174.900 0.007 0.000 1.240 360 G CA 1.545 46.660 45.100 0.025 0.000 0.985 360 G HN 2.217 nan 8.290 nan 0.000 0.555 361 S N 0.545 116.263 115.700 0.029 0.000 2.607 361 S HA 0.242 4.712 4.470 -0.000 0.000 0.224 361 S C 1.177 175.803 174.600 0.043 0.000 0.969 361 S CA 0.404 58.623 58.200 0.030 0.000 0.927 361 S CB -0.179 63.042 63.200 0.035 0.000 0.772 361 S HN 0.477 nan 8.310 nan 0.000 0.533 362 I N 3.463 124.046 120.570 0.022 0.000 2.517 362 I HA 0.131 4.301 4.170 -0.000 0.000 0.285 362 I C -2.280 173.804 176.117 -0.055 0.000 1.106 362 I CA -2.256 59.048 61.300 0.006 0.000 1.402 362 I CB 0.348 38.277 38.000 -0.118 0.000 1.399 362 I HN -0.085 nan 8.210 nan 0.000 0.535 363 P HA -0.025 nan 4.420 nan 0.000 0.267 363 P C -0.642 176.598 177.300 -0.099 0.000 1.201 363 P CA -0.144 62.928 63.100 -0.046 0.000 0.775 363 P CB 0.326 32.012 31.700 -0.024 0.000 0.854 364 V N 1.754 121.611 119.914 -0.094 0.000 2.498 364 V HA 0.672 4.792 4.120 -0.000 0.000 0.279 364 V C 0.999 177.008 176.094 -0.141 0.000 1.048 364 V CA 0.351 62.578 62.300 -0.121 0.000 0.967 364 V CB 0.488 32.262 31.823 -0.082 0.000 0.988 364 V HN 0.856 nan 8.190 nan 0.000 0.473 365 G N 2.683 111.350 108.800 -0.223 0.000 2.645 365 G HA2 0.526 4.486 3.960 -0.000 0.000 0.292 365 G HA3 0.526 4.486 3.960 -0.000 0.000 0.292 365 G C -0.250 174.417 174.900 -0.387 0.000 1.415 365 G CA -0.390 44.564 45.100 -0.243 0.000 0.785 365 G HN 0.534 nan 8.290 nan 0.000 0.483 366 E N -0.608 119.409 120.200 -0.304 0.000 2.452 366 E HA 0.107 4.457 4.350 -0.000 0.000 0.197 366 E C 0.203 176.587 176.600 -0.361 0.000 1.022 366 E CA 0.485 56.702 56.400 -0.306 0.000 0.890 366 E CB 0.464 30.092 29.700 -0.119 0.000 0.918 366 E HN 0.657 nan 8.360 nan 0.000 0.496 367 E N 0.726 120.720 120.200 -0.344 0.000 2.392 367 E HA 0.454 4.804 4.350 -0.000 0.000 0.269 367 E C -2.817 173.622 176.600 -0.268 0.000 0.924 367 E CA -2.603 53.659 56.400 -0.230 0.000 0.784 367 E CB 1.046 30.702 29.700 -0.072 0.000 1.292 367 E HN -0.241 nan 8.360 nan 0.000 0.447 368 P HA 0.158 nan 4.420 nan 0.000 0.272 368 P C -0.594 176.638 177.300 -0.114 0.000 1.223 368 P CA -0.196 62.813 63.100 -0.152 0.000 0.784 368 P CB 0.430 31.973 31.700 -0.262 0.000 0.923 369 I N 1.487 121.991 120.570 -0.111 0.000 2.471 369 I HA 0.077 4.247 4.170 -0.000 0.000 0.286 369 I C -0.036 176.070 176.117 -0.018 0.000 1.079 369 I CA -0.080 61.199 61.300 -0.036 0.000 1.398 369 I CB 0.474 38.429 38.000 -0.074 0.000 1.403 369 I HN -0.020 nan 8.210 nan 0.000 0.530 370 V N 7.851 127.828 119.914 0.105 0.000 2.417 370 V HA 0.363 4.483 4.120 -0.000 0.000 0.291 370 V C -0.277 175.908 176.094 0.151 0.000 1.024 370 V CA -0.678 61.704 62.300 0.136 0.000 0.861 370 V CB 1.624 33.594 31.823 0.246 0.000 0.985 370 V HN 0.318 nan 8.190 nan 0.000 0.436 371 L N 6.269 127.577 121.223 0.142 0.000 2.319 371 L HA 0.595 4.935 4.340 -0.000 0.000 0.281 371 L C 0.120 177.091 176.870 0.168 0.000 1.005 371 L CA -0.280 54.650 54.840 0.149 0.000 0.828 371 L CB 1.430 43.641 42.059 0.252 0.000 1.227 371 L HN 0.601 nan 8.230 nan 0.000 0.415 372 R N 3.624 124.143 120.500 0.032 0.000 2.514 372 R HA 0.702 5.042 4.340 -0.000 0.000 0.301 372 R C -1.428 174.823 176.300 -0.082 0.000 0.962 372 R CA -0.667 55.484 56.100 0.086 0.000 0.882 372 R CB 1.796 32.155 30.300 0.098 0.000 1.143 372 R HN 0.357 nan 8.270 nan 0.000 0.452 373 Y N -0.030 120.377 120.300 0.177 0.000 2.524 373 Y HA 0.647 5.197 4.550 -0.000 0.000 0.347 373 Y C -0.486 175.611 175.900 0.327 0.000 1.005 373 Y CA -0.986 57.244 58.100 0.217 0.000 1.025 373 Y CB 2.712 41.254 38.460 0.136 0.000 1.275 373 Y HN 0.685 nan 8.280 nan 0.000 0.460 374 A N 2.142 125.236 122.820 0.457 0.000 2.408 374 A HA 0.573 4.893 4.320 -0.000 0.000 0.295 374 A C -0.639 177.156 177.584 0.352 0.000 1.040 374 A CA -0.965 51.263 52.037 0.319 0.000 0.707 374 A CB 0.492 19.600 19.000 0.180 0.000 1.235 374 A HN 0.883 nan 8.150 nan 0.000 0.418 375 N N 1.379 120.275 118.700 0.325 0.000 2.708 375 N HA -0.205 4.535 4.740 -0.000 0.000 0.251 375 N C 0.228 175.935 175.510 0.328 0.000 1.017 375 N CA 1.706 54.944 53.050 0.314 0.000 0.742 375 N CB -1.158 37.437 38.487 0.179 0.000 0.943 375 N HN 0.900 nan 8.380 nan 0.000 0.539 376 K N -2.964 117.678 120.400 0.403 0.000 3.512 376 K HA -0.200 4.120 4.320 -0.000 0.000 0.309 376 K C -0.274 176.431 176.600 0.175 0.000 1.350 376 K CA 1.167 57.520 56.287 0.110 0.000 0.960 376 K CB -1.285 31.269 32.500 0.091 0.000 1.290 376 K HN 0.484 nan 8.250 nan 0.000 0.454 377 I N 1.920 122.641 120.570 0.252 0.000 2.359 377 I HA 0.251 4.421 4.170 -0.000 0.000 0.294 377 I C -2.267 173.938 176.117 0.148 0.000 0.987 377 I CA -2.571 58.844 61.300 0.191 0.000 1.225 377 I CB 1.153 39.290 38.000 0.228 0.000 1.366 377 I HN -0.239 nan 8.210 nan 0.000 0.466 378 P HA 0.244 nan 4.420 nan 0.000 0.276 378 P C -0.957 176.285 177.300 -0.095 0.000 1.235 378 P CA -0.159 62.687 63.100 -0.424 0.000 0.772 378 P CB 0.512 31.959 31.700 -0.421 0.000 0.871 379 L N 4.350 125.494 121.223 -0.131 0.000 2.289 379 L HA 0.361 4.701 4.340 -0.000 0.000 0.285 379 L C 1.198 178.074 176.870 0.010 0.000 1.049 379 L CA -0.549 54.322 54.840 0.052 0.000 0.804 379 L CB 1.088 43.198 42.059 0.084 0.000 1.195 379 L HN 0.323 nan 8.230 nan 0.000 0.428 380 I N 0.923 121.540 120.570 0.078 0.000 3.565 380 I HA 0.102 4.272 4.170 -0.000 0.000 0.287 380 I C 0.539 176.524 176.117 -0.219 0.000 1.193 380 I CA 0.378 61.626 61.300 -0.087 0.000 1.402 380 I CB -0.019 37.905 38.000 -0.126 0.000 1.284 380 I HN 0.407 nan 8.210 nan 0.000 0.454 381 Y N 1.664 121.878 120.300 -0.145 0.000 2.392 381 Y HA 0.225 4.775 4.550 0.000 0.000 0.323 381 Y C 0.744 176.573 175.900 -0.119 0.000 1.291 381 Y CA -0.454 57.544 58.100 -0.171 0.000 1.345 381 Y CB 0.504 38.839 38.460 -0.209 0.000 1.320 381 Y HN 0.095 nan 8.280 nan 0.000 0.518 382 D N -0.172 120.253 120.400 0.042 0.000 2.945 382 D HA -0.236 4.404 4.640 -0.000 0.000 0.225 382 D C 1.210 177.456 176.300 -0.090 0.000 1.158 382 D CA 1.220 55.206 54.000 -0.022 0.000 0.805 382 D CB -1.044 39.771 40.800 0.026 0.000 1.098 382 D HN 0.890 nan 8.370 nan 0.000 0.426 383 E N 0.753 120.852 120.200 -0.167 0.000 2.118 383 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 383 E C 1.396 177.764 176.600 -0.386 0.000 0.992 383 E CA 1.021 57.297 56.400 -0.208 0.000 0.804 383 E CB -0.146 29.411 29.700 -0.238 0.000 0.741 383 E HN 0.263 nan 8.360 nan 0.000 0.458 384 K N 0.724 120.750 120.400 -0.622 0.000 2.486 384 K HA 0.004 4.324 4.320 -0.000 0.000 0.194 384 K C 2.015 178.453 176.600 -0.270 0.000 1.033 384 K CA 0.962 56.746 56.287 -0.839 0.000 1.004 384 K CB 0.151 32.188 32.500 -0.771 0.000 0.798 384 K HN 0.228 nan 8.250 nan 0.000 0.495 385 S N -0.003 115.617 115.700 -0.134 0.000 2.575 385 S HA -0.009 4.461 4.470 -0.000 0.000 0.215 385 S C 0.420 175.049 174.600 0.048 0.000 0.966 385 S CA -0.286 57.905 58.200 -0.015 0.000 0.911 385 S CB 0.100 63.295 63.200 -0.008 0.000 0.780 385 S HN 0.084 nan 8.310 nan 0.000 0.514 386 D N 1.243 121.686 120.400 0.073 0.000 2.302 386 D HA 0.115 4.755 4.640 -0.000 0.000 0.248 386 D C 1.233 177.626 176.300 0.156 0.000 1.094 386 D CA -0.121 53.950 54.000 0.118 0.000 0.897 386 D CB 2.005 42.888 40.800 0.139 0.000 1.200 386 D HN 0.009 nan 8.370 nan 0.000 0.429 387 V N 4.994 124.968 119.914 0.101 0.000 2.469 387 V HA -0.224 3.896 4.120 -0.000 0.000 0.251 387 V C 2.165 178.324 176.094 0.109 0.000 1.064 387 V CA 1.522 63.872 62.300 0.083 0.000 1.066 387 V CB -0.359 31.473 31.823 0.015 0.000 0.667 387 V HN 0.578 nan 8.190 nan 0.000 0.461 388 I N -0.839 119.809 120.570 0.130 0.000 2.179 388 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 388 I C 2.344 178.580 176.117 0.198 0.000 1.088 388 I CA 2.279 63.666 61.300 0.146 0.000 1.357 388 I CB -0.526 37.567 38.000 0.155 0.000 1.051 388 I HN 0.540 nan 8.210 nan 0.000 0.409 389 W N 2.634 123.970 121.300 0.061 0.000 2.358 389 W HA -0.233 4.427 4.660 0.000 0.000 0.303 389 W C 2.503 179.066 176.519 0.074 0.000 1.208 389 W CA 1.695 59.082 57.345 0.070 0.000 1.274 389 W CB -0.216 29.277 29.460 0.055 0.000 1.138 389 W HN 0.123 nan 8.180 nan 0.000 0.515 390 K N 0.371 120.946 120.400 0.291 0.000 2.044 390 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 390 K C 1.817 178.448 176.600 0.052 0.000 1.049 390 K CA 2.279 58.665 56.287 0.165 0.000 0.927 390 K CB -0.436 32.149 32.500 0.143 0.000 0.713 390 K HN 0.032 nan 8.250 nan 0.000 0.443 391 V N 0.606 120.548 119.914 0.046 0.000 2.358 391 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 391 V C 2.359 178.443 176.094 -0.015 0.000 1.047 391 V CA 1.359 63.664 62.300 0.009 0.000 1.035 391 V CB -0.086 31.746 31.823 0.015 0.000 0.658 391 V HN 0.160 nan 8.190 nan 0.000 0.452 392 V N 0.050 119.960 119.914 -0.007 0.000 2.287 392 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 392 V C 2.476 178.586 176.094 0.027 0.000 1.053 392 V CA 2.484 64.813 62.300 0.048 0.000 1.027 392 V CB -0.523 31.283 31.823 -0.028 0.000 0.646 392 V HN 0.663 nan 8.190 nan 0.000 0.447 393 E N 0.016 120.113 120.200 -0.172 0.000 2.085 393 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 393 E C 2.130 178.724 176.600 -0.011 0.000 0.994 393 E CA 1.647 57.969 56.400 -0.130 0.000 0.801 393 E CB -0.082 29.517 29.700 -0.170 0.000 0.743 393 E HN 0.692 nan 8.360 nan 0.000 0.453 394 E N -0.146 120.041 120.200 -0.020 0.000 2.358 394 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 394 E C 0.077 176.637 176.600 -0.065 0.000 1.010 394 E CA -0.262 56.126 56.400 -0.020 0.000 0.856 394 E CB 0.154 29.848 29.700 -0.010 0.000 0.795 394 E HN 0.163 nan 8.360 nan 0.000 0.504 395 L N 1.829 122.972 121.223 -0.134 0.000 2.416 395 L HA 0.040 4.380 4.340 -0.000 0.000 0.272 395 L C -0.254 176.423 176.870 -0.323 0.000 1.161 395 L CA 0.176 54.831 54.840 -0.308 0.000 0.845 395 L CB 0.842 42.534 42.059 -0.612 0.000 1.119 395 L HN -0.206 nan 8.230 nan 0.000 0.464 396 D N 3.050 123.307 120.400 -0.239 0.000 2.428 396 D HA 0.108 4.748 4.640 -0.000 0.000 0.221 396 D C 0.132 176.370 176.300 -0.102 0.000 1.123 396 D CA -0.042 53.886 54.000 -0.120 0.000 0.869 396 D CB 0.341 41.097 40.800 -0.075 0.000 1.032 396 D HN 0.448 nan 8.370 nan 0.000 0.506 397 W N 2.925 124.252 121.300 0.046 0.000 2.699 397 W HA 0.074 4.734 4.660 -0.000 0.000 0.249 397 W C 1.943 178.449 176.519 -0.022 0.000 1.280 397 W CA -0.132 57.234 57.345 0.034 0.000 1.345 397 W CB 0.177 29.552 29.460 -0.142 0.000 1.128 397 W HN 0.372 nan 8.180 nan 0.000 0.642 398 K N 0.480 120.944 120.400 0.106 0.000 2.148 398 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 398 K C 1.965 178.519 176.600 -0.076 0.000 1.050 398 K CA 0.862 57.158 56.287 0.014 0.000 0.942 398 K CB -0.235 32.267 32.500 0.002 0.000 0.724 398 K HN 0.078 nan 8.250 nan 0.000 0.446 399 R N 0.072 120.465 120.500 -0.178 0.000 2.339 399 R HA -0.098 4.242 4.340 -0.000 0.000 0.199 399 R C 0.146 176.018 176.300 -0.713 0.000 1.018 399 R CA 0.965 56.800 56.100 -0.441 0.000 1.036 399 R CB 0.235 30.197 30.300 -0.563 0.000 0.899 399 R HN 0.212 nan 8.270 nan 0.000 0.473 400 Y N -2.047 118.221 120.300 -0.052 0.000 2.717 400 Y HA 0.328 4.878 4.550 -0.000 0.000 0.250 400 Y C 1.152 177.027 175.900 -0.041 0.000 1.149 400 Y CA 0.135 58.215 58.100 -0.033 0.000 1.211 400 Y CB 1.674 40.137 38.460 0.005 0.000 1.289 400 Y HN 0.200 nan 8.280 nan 0.000 0.552 401 G N 0.071 108.882 108.800 0.017 0.000 2.278 401 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.210 401 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.210 401 G C -0.051 174.812 174.900 -0.062 0.000 1.000 401 G CA -0.458 44.611 45.100 -0.051 0.000 0.635 401 G HN 0.038 nan 8.290 nan 0.000 0.495 402 I N 3.751 124.301 120.570 -0.033 0.000 2.705 402 I HA 0.130 4.300 4.170 -0.000 0.000 0.291 402 I C 1.984 178.086 176.117 -0.025 0.000 1.146 402 I CA 0.059 61.303 61.300 -0.093 0.000 1.383 402 I CB 0.471 38.311 38.000 -0.266 0.000 1.454 402 I HN 0.502 nan 8.210 nan 0.000 0.581 403 E N 4.647 124.851 120.200 0.008 0.000 2.004 403 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 403 E C 0.849 177.493 176.600 0.072 0.000 0.987 403 E CA 0.794 57.212 56.400 0.031 0.000 0.822 403 E CB -0.924 28.792 29.700 0.026 0.000 0.779 403 E HN 0.495 nan 8.360 nan 0.000 0.458 404 S N 1.391 117.160 115.700 0.116 0.000 2.606 404 S HA 0.050 4.520 4.470 -0.000 0.000 0.257 404 S C 0.623 175.351 174.600 0.212 0.000 1.327 404 S CA -0.127 58.157 58.200 0.140 0.000 0.984 404 S CB 0.592 63.875 63.200 0.138 0.000 0.941 404 S HN 0.214 nan 8.310 nan 0.000 0.576 405 D N 0.224 120.731 120.400 0.179 0.000 2.340 405 D HA 0.027 4.667 4.640 -0.000 0.000 0.220 405 D C -0.018 176.379 176.300 0.163 0.000 1.039 405 D CA 0.631 54.756 54.000 0.208 0.000 0.866 405 D CB 0.187 41.056 40.800 0.116 0.000 0.913 405 D HN 0.543 nan 8.370 nan 0.000 0.523 406 Q N 0.391 120.277 119.800 0.144 0.000 2.333 406 Q HA 0.420 4.760 4.340 -0.000 0.000 0.268 406 Q C -1.233 174.828 176.000 0.102 0.000 1.007 406 Q CA -0.708 55.084 55.803 -0.018 0.000 0.810 406 Q CB 1.816 30.541 28.738 -0.021 0.000 1.264 406 Q HN 0.138 nan 8.270 nan 0.000 0.452 407 Y N -0.996 119.292 120.300 -0.019 0.000 2.609 407 Y HA 0.494 5.044 4.550 -0.000 0.000 0.336 407 Y C -0.833 174.960 175.900 -0.179 0.000 1.129 407 Y CA -1.299 56.783 58.100 -0.030 0.000 1.040 407 Y CB 1.131 39.653 38.460 0.104 0.000 1.310 407 Y HN 0.404 nan 8.280 nan 0.000 0.460 414 H N 4.846 124.001 119.070 0.141 0.000 2.505 414 H HA 0.734 5.290 4.556 -0.000 0.000 0.338 414 H C -1.717 173.682 175.328 0.118 0.000 1.057 414 H CA -0.805 55.334 56.048 0.152 0.000 1.202 414 H CB 2.043 31.845 29.762 0.066 0.000 1.466 414 H HN 0.573 nan 8.280 nan 0.000 0.499 415 L N 7.113 128.235 121.223 -0.168 0.000 2.296 415 L HA 0.381 4.721 4.340 -0.000 0.000 0.286 415 L C -0.902 175.720 176.870 -0.413 0.000 1.023 415 L CA -0.470 54.231 54.840 -0.232 0.000 0.812 415 L CB 0.344 42.339 42.059 -0.107 0.000 1.223 415 L HN 0.754 nan 8.230 nan 0.000 0.421 416 C N 2.154 121.258 119.300 -0.328 0.000 2.712 416 C HA 0.999 5.459 4.460 -0.000 0.000 0.308 416 C C -0.177 174.834 174.990 0.035 0.000 1.201 416 C CA -0.637 58.293 59.018 -0.148 0.000 1.554 416 C CB 0.930 28.595 27.740 -0.125 0.000 2.117 416 C HN 1.034 nan 8.230 nan 0.000 0.480 417 S N 0.005 115.743 115.700 0.063 0.000 2.595 417 S HA 0.521 4.991 4.470 -0.000 0.000 0.270 417 S C 0.681 175.319 174.600 0.063 0.000 1.145 417 S CA 0.346 58.622 58.200 0.127 0.000 0.825 417 S CB 1.069 64.389 63.200 0.201 0.000 1.107 417 S HN 1.538 nan 8.310 nan 0.000 0.461 418 T N 0.117 114.714 114.554 0.072 0.000 3.051 418 T HA 0.158 4.508 4.350 -0.000 0.000 0.269 418 T C 0.543 175.171 174.700 -0.120 0.000 1.127 418 T CA 0.925 63.041 62.100 0.027 0.000 1.107 418 T CB -0.387 68.556 68.868 0.125 0.000 0.898 418 T HN 0.531 nan 8.240 nan 0.000 0.517 419 K N 0.708 120.976 120.400 -0.220 0.000 2.588 419 K HA 0.394 4.714 4.320 -0.000 0.000 0.250 419 K C -1.742 174.790 176.600 -0.113 0.000 0.972 419 K CA -0.848 55.254 56.287 -0.310 0.000 0.821 419 K CB 1.357 33.350 32.500 -0.844 0.000 1.249 419 K HN -0.024 nan 8.250 nan 0.000 0.442 420 I N 5.783 126.264 120.570 -0.148 0.000 2.315 420 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 420 I C -2.099 173.830 176.117 -0.314 0.000 1.006 420 I CA -2.699 58.413 61.300 -0.312 0.000 1.265 420 I CB 1.012 38.666 38.000 -0.576 0.000 1.387 420 I HN 0.440 nan 8.210 nan 0.000 0.475 421 P HA 0.273 nan 4.420 nan 0.000 0.262 421 P C -0.985 176.263 177.300 -0.087 0.000 1.620 421 P CA -0.208 62.853 63.100 -0.065 0.000 1.089 421 P CB -0.219 31.446 31.700 -0.059 0.000 1.601 422 Y N 1.269 121.653 120.300 0.139 0.000 2.300 422 Y HA 0.179 4.729 4.550 -0.000 0.000 0.328 422 Y C 2.120 178.093 175.900 0.122 0.000 1.270 422 Y CA -0.061 58.120 58.100 0.136 0.000 1.352 422 Y CB 0.929 39.513 38.460 0.208 0.000 1.286 422 Y HN 0.165 nan 8.280 nan 0.000 0.536 423 K N 0.470 121.029 120.400 0.266 0.000 2.211 423 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 423 K C 0.190 176.878 176.600 0.148 0.000 1.050 423 K CA 1.207 57.592 56.287 0.163 0.000 0.945 423 K CB 0.030 32.602 32.500 0.120 0.000 0.732 423 K HN 0.684 nan 8.250 nan 0.000 0.451 424 S N -2.377 113.423 115.700 0.167 0.000 2.607 424 S HA 0.503 4.973 4.470 -0.000 0.000 0.273 424 S C 0.338 174.984 174.600 0.075 0.000 1.148 424 S CA -0.469 57.791 58.200 0.100 0.000 0.833 424 S CB 1.808 65.048 63.200 0.067 0.000 1.130 424 S HN 0.012 nan 8.310 nan 0.000 0.470 425 A N 0.711 123.521 122.820 -0.017 0.000 2.172 425 A HA 0.255 4.575 4.320 -0.000 0.000 0.216 425 A C 1.927 179.514 177.584 0.004 0.000 1.154 425 A CA 1.432 53.390 52.037 -0.132 0.000 0.701 425 A CB -1.489 17.380 19.000 -0.218 0.000 0.789 425 A HN 1.374 nan 8.150 nan 0.000 0.465 426 G N -0.448 108.348 108.800 -0.008 0.000 2.509 426 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.218 426 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.218 426 G C 0.757 175.577 174.900 -0.133 0.000 1.124 426 G CA 0.569 45.632 45.100 -0.061 0.000 0.776 426 G HN 0.581 nan 8.290 nan 0.000 0.547 427 K N -0.335 119.946 120.400 -0.198 0.000 3.096 427 K HA -0.158 4.162 4.320 -0.000 0.000 0.266 427 K C 0.270 176.694 176.600 -0.293 0.000 1.043 427 K CA 0.847 56.732 56.287 -0.669 0.000 0.758 427 K CB -0.902 30.941 32.500 -1.096 0.000 1.260 427 K HN 0.336 nan 8.250 nan 0.000 0.481 428 E N 0.219 120.415 120.200 -0.007 0.000 2.476 428 E HA 0.034 4.384 4.350 -0.000 0.000 0.199 428 E C 0.362 177.074 176.600 0.187 0.000 1.021 428 E CA 0.610 57.074 56.400 0.107 0.000 0.907 428 E CB 0.764 30.519 29.700 0.092 0.000 0.974 428 E HN 0.532 nan 8.360 nan 0.000 0.489 429 S N -0.415 115.442 115.700 0.263 0.000 2.537 429 S HA 0.532 5.002 4.470 -0.000 0.000 0.271 429 S C -0.518 174.233 174.600 0.251 0.000 1.148 429 S CA -0.878 57.455 58.200 0.222 0.000 0.868 429 S CB 1.251 64.525 63.200 0.124 0.000 1.115 429 S HN 0.007 nan 8.310 nan 0.000 0.461 430 I N 2.459 123.105 120.570 0.128 0.000 2.396 430 I HA 0.570 4.740 4.170 -0.000 0.000 0.292 430 I C 0.993 177.115 176.117 0.009 0.000 0.999 430 I CA -0.639 60.663 61.300 0.003 0.000 1.310 430 I CB 1.386 39.339 38.000 -0.079 0.000 1.404 430 I HN 0.968 nan 8.210 nan 0.000 0.496 431 A N 5.244 128.056 122.820 -0.014 0.000 2.327 431 A HA 0.182 4.502 4.320 -0.000 0.000 0.255 431 A C 0.309 177.870 177.584 -0.037 0.000 1.099 431 A CA -0.313 51.724 52.037 0.000 0.000 0.801 431 A CB 0.095 19.105 19.000 0.017 0.000 1.062 431 A HN 0.776 nan 8.150 nan 0.000 0.496 432 E N 0.497 120.691 120.200 -0.010 0.000 1.972 432 E HA 0.264 4.614 4.350 -0.000 0.000 0.292 432 E C -1.047 175.532 176.600 -0.036 0.000 1.193 432 E CA -0.201 56.189 56.400 -0.017 0.000 1.228 432 E CB 0.145 29.853 29.700 0.014 0.000 1.167 432 E HN 0.334 nan 8.360 nan 0.000 0.479 433 V N 2.512 122.367 119.914 -0.099 0.000 2.461 433 V HA -0.030 4.090 4.120 -0.000 0.000 0.275 433 V C 1.587 177.620 176.094 -0.102 0.000 1.047 433 V CA 0.019 62.249 62.300 -0.117 0.000 0.955 433 V CB 1.339 32.996 31.823 -0.277 0.000 0.988 433 V HN 0.620 nan 8.190 nan 0.000 0.471 434 E N 3.229 123.417 120.200 -0.021 0.000 2.065 434 E HA -0.263 4.087 4.350 -0.000 0.000 0.201 434 E C 1.304 177.922 176.600 0.029 0.000 1.016 434 E CA 2.163 58.574 56.400 0.018 0.000 0.818 434 E CB 0.154 29.890 29.700 0.061 0.000 0.749 434 E HN 0.838 nan 8.360 nan 0.000 0.453 435 D N 0.068 120.505 120.400 0.061 0.000 2.178 435 D HA -0.122 4.518 4.640 -0.000 0.000 0.202 435 D C 2.097 178.433 176.300 0.059 0.000 0.974 435 D CA 0.848 54.935 54.000 0.146 0.000 0.841 435 D CB -0.042 40.955 40.800 0.328 0.000 0.953 435 D HN 0.358 nan 8.370 nan 0.000 0.478 436 I N 1.010 121.437 120.570 -0.239 0.000 2.233 436 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 436 I C 2.583 178.629 176.117 -0.117 0.000 1.093 436 I CA 0.863 61.930 61.300 -0.388 0.000 1.380 436 I CB -0.223 37.364 38.000 -0.688 0.000 1.067 436 I HN -0.045 nan 8.210 nan 0.000 0.413 437 E N 1.629 121.775 120.200 -0.090 0.000 2.085 437 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 437 E C 2.265 178.870 176.600 0.009 0.000 0.994 437 E CA 1.429 57.812 56.400 -0.029 0.000 0.801 437 E CB 0.015 29.704 29.700 -0.019 0.000 0.743 437 E HN 0.280 nan 8.360 nan 0.000 0.453 438 K N 0.428 120.846 120.400 0.030 0.000 2.057 438 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 438 K C 2.100 178.733 176.600 0.056 0.000 1.050 438 K CA 1.700 58.013 56.287 0.044 0.000 0.935 438 K CB -0.041 32.495 32.500 0.060 0.000 0.715 438 K HN -0.006 nan 8.250 nan 0.000 0.439 439 E N 1.018 121.281 120.200 0.105 0.000 2.107 439 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 439 E C 1.861 178.515 176.600 0.089 0.000 0.982 439 E CA 0.934 57.408 56.400 0.124 0.000 0.809 439 E CB -0.153 29.709 29.700 0.269 0.000 0.756 439 E HN 0.381 nan 8.360 nan 0.000 0.459 440 I N 0.669 121.287 120.570 0.079 0.000 2.208 440 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 440 I C 2.574 178.703 176.117 0.020 0.000 1.097 440 I CA 1.420 62.750 61.300 0.050 0.000 1.363 440 I CB -0.285 37.736 38.000 0.036 0.000 1.051 440 I HN 0.134 nan 8.210 nan 0.000 0.413 441 K N 0.856 121.259 120.400 0.005 0.000 2.026 441 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 441 K C 1.952 178.527 176.600 -0.042 0.000 1.048 441 K CA 1.634 57.904 56.287 -0.030 0.000 0.929 441 K CB -0.039 32.445 32.500 -0.026 0.000 0.713 441 K HN 0.264 nan 8.250 nan 0.000 0.439 442 N N 0.751 119.442 118.700 -0.015 0.000 2.166 442 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 442 N C 1.637 177.131 175.510 -0.027 0.000 1.019 442 N CA 1.373 54.412 53.050 -0.019 0.000 0.856 442 N CB -0.378 38.107 38.487 -0.004 0.000 0.993 442 N HN 0.292 nan 8.380 nan 0.000 0.426 443 A N 1.549 124.363 122.820 -0.011 0.000 1.873 443 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 443 A C 1.450 179.019 177.584 -0.025 0.000 1.186 443 A CA 0.562 52.596 52.037 -0.006 0.000 0.616 443 A CB -0.696 18.317 19.000 0.021 0.000 0.823 443 A HN 0.173 nan 8.150 nan 0.000 0.442 447 V N -0.102 119.799 119.914 -0.021 0.000 2.548 447 V HA 0.111 4.231 4.120 -0.000 0.000 0.249 447 V C 2.143 178.260 176.094 0.038 0.000 1.055 447 V CA 1.845 64.163 62.300 0.031 0.000 1.065 447 V CB -0.694 31.159 31.823 0.049 0.000 0.681 447 V HN 0.297 nan 8.190 nan 0.000 0.462 448 A N 0.622 123.380 122.820 -0.103 0.000 1.972 448 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 448 A C 2.432 179.962 177.584 -0.090 0.000 1.169 448 A CA 1.844 53.741 52.037 -0.234 0.000 0.635 448 A CB -0.566 17.824 19.000 -1.016 0.000 0.810 448 A HN 0.554 nan 8.150 nan 0.000 0.446 449 R N -0.298 120.187 120.500 -0.025 0.000 2.092 449 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 449 R C 2.098 178.459 176.300 0.102 0.000 1.119 449 R CA 1.547 57.723 56.100 0.127 0.000 0.970 449 R CB -0.190 30.171 30.300 0.100 0.000 0.864 449 R HN 0.503 nan 8.270 nan 0.000 0.440 450 K N 0.308 120.773 120.400 0.109 0.000 2.097 450 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 450 K C 1.957 178.631 176.600 0.125 0.000 1.050 450 K CA 0.853 57.242 56.287 0.172 0.000 0.938 450 K CB -0.161 32.489 32.500 0.250 0.000 0.718 450 K HN 0.046 nan 8.250 nan 0.000 0.442 451 L N 1.994 123.280 121.223 0.106 0.000 2.131 451 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 451 L C 2.104 178.884 176.870 -0.149 0.000 1.092 451 L CA 1.760 56.541 54.840 -0.097 0.000 0.759 451 L CB -0.305 41.795 42.059 0.069 0.000 0.903 451 L HN 0.003 nan 8.230 nan 0.000 0.435 452 K N -0.672 119.725 120.400 -0.004 0.000 1.985 452 K HA -0.293 4.027 4.320 -0.000 0.000 0.210 452 K C 2.196 178.751 176.600 -0.075 0.000 1.047 452 K CA 1.903 58.184 56.287 -0.010 0.000 0.932 452 K CB -0.249 32.300 32.500 0.081 0.000 0.716 452 K HN 0.506 nan 8.250 nan 0.000 0.439 453 Q N -0.286 119.490 119.800 -0.040 0.000 2.156 453 Q HA -0.287 4.053 4.340 -0.000 0.000 0.211 453 Q C 1.940 177.882 176.000 -0.096 0.000 0.995 453 Q CA 2.260 58.036 55.803 -0.044 0.000 0.877 453 Q CB -0.478 28.269 28.738 0.014 0.000 0.920 453 Q HN 0.529 nan 8.270 nan 0.000 0.416 454 Y N 0.158 120.248 120.300 -0.350 0.000 2.130 454 Y HA -0.092 4.458 4.550 0.000 0.000 0.287 454 Y C 1.724 177.410 175.900 -0.357 0.000 1.124 454 Y CA 1.683 59.510 58.100 -0.455 0.000 1.118 454 Y CB -0.258 37.566 38.460 -1.060 0.000 0.994 454 Y HN 0.147 nan 8.280 nan 0.000 0.497 455 L N -0.160 120.828 121.223 -0.390 0.000 2.261 455 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 455 L C 2.741 179.409 176.870 -0.336 0.000 1.114 455 L CA 1.417 55.996 54.840 -0.435 0.000 0.777 455 L CB -0.624 41.234 42.059 -0.335 0.000 0.910 455 L HN 0.329 nan 8.230 nan 0.000 0.440 456 S N -0.135 115.411 115.700 -0.257 0.000 2.348 456 S HA -0.154 4.316 4.470 -0.000 0.000 0.219 456 S C 1.829 176.312 174.600 -0.195 0.000 1.033 456 S CA 1.077 59.167 58.200 -0.182 0.000 0.974 456 S CB 0.019 63.145 63.200 -0.124 0.000 0.868 456 S HN 0.436 nan 8.310 nan 0.000 0.459 457 E N 0.692 120.760 120.200 -0.221 0.000 2.110 457 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 457 E C 2.517 178.963 176.600 -0.257 0.000 0.988 457 E CA 1.494 57.775 56.400 -0.198 0.000 0.804 457 E CB -0.260 29.344 29.700 -0.160 0.000 0.745 457 E HN 0.622 nan 8.360 nan 0.000 0.458 458 K N 0.943 121.075 120.400 -0.446 0.000 2.288 458 K HA -0.010 4.310 4.320 -0.000 0.000 0.201 458 K C 2.142 178.593 176.600 -0.249 0.000 1.048 458 K CA 1.451 57.474 56.287 -0.440 0.000 0.956 458 K CB -1.163 30.845 32.500 -0.819 0.000 0.746 458 K HN 0.234 nan 8.250 nan 0.000 0.461 459 R N 1.506 121.874 120.500 -0.219 0.000 2.093 459 R HA 0.052 4.392 4.340 -0.000 0.000 0.224 459 R C 2.482 178.724 176.300 -0.097 0.000 1.101 459 R CA 1.647 57.666 56.100 -0.135 0.000 0.979 459 R CB -0.715 29.511 30.300 -0.125 0.000 0.877 459 R HN 0.656 nan 8.270 nan 0.000 0.441 460 K N 0.307 120.647 120.400 -0.100 0.000 2.280 460 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 460 K C 2.654 179.219 176.600 -0.060 0.000 1.047 460 K CA 1.433 57.677 56.287 -0.071 0.000 0.942 460 K CB 0.023 32.483 32.500 -0.068 0.000 0.739 460 K HN 0.673 nan 8.250 nan 0.000 0.457 461 E N 0.746 120.904 120.200 -0.071 0.000 2.072 461 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 461 E C 2.084 178.663 176.600 -0.036 0.000 0.982 461 E CA 1.511 57.881 56.400 -0.051 0.000 0.803 461 E CB -1.107 28.558 29.700 -0.058 0.000 0.755 461 E HN 0.538 nan 8.360 nan 0.000 0.453 462 Q N -0.186 119.590 119.800 -0.040 0.000 2.297 462 Q HA 0.301 4.641 4.340 -0.000 0.000 0.204 462 Q C 1.745 177.732 176.000 -0.022 0.000 0.962 462 Q CA 1.621 57.409 55.803 -0.024 0.000 0.879 462 Q CB -0.870 27.855 28.738 -0.021 0.000 0.947 462 Q HN 0.946 nan 8.270 nan 0.000 0.462 463 E N 0.000 120.182 120.200 -0.031 0.000 2.725 463 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 463 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 463 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 463 E HN 0.000 nan 8.360 nan 0.000 0.440