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 2gbw_1_C DATA FIRST_RESID 6 DATA SEQUENCE TLVDTVNASQ SRQVFWDEDV YALEIERIFS RAWLMLGHES LVPKPGDFIT DATA SEQUENCE TYMAEDKVIL SHQSDGTFRA FINSCSHRGN QICHADSGNA KAFVCNYHGW DATA SEQUENCE VFGQDGSLVD VPLESRCYHN SLDKQKLAAK SVRVETYKGF IFGCHDPEAP DATA SEQUENCE SLEDYLGEFR YYLDTIWEGA GGGMELLGPP MKSLLQCNWK VPAENFIGDG DATA SEQUENCE YHVGWTHAAA LSQIGGELAG LAGNRADIPF DDLGLQFTTR HGHGFGVIDN DATA SEQUENCE AAAGLHIKRE GWTKFLEDTR GEVRRKFGPE RERLYLGHWN CSIFPNCSFL DATA SEQUENCE YGTNTFKIWH PRGPHEIEVW TYTIVPRDAD PATKSMIQRE AIRTFGTAGT DATA SEQUENCE LESDDGENMS SATYINRGVI TRNGRMNSTM GVGYEGPHPV YPGIVGISFI DATA SEQUENCE GETSYRGFYR FWKEMIDAPD WASVKANDDT WDSVFPNRNF WNEKLN 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.706 174.700 0.010 0.000 1.109 6 T CA 0.000 62.108 62.100 0.013 0.000 1.349 6 T CB 0.000 68.869 68.868 0.001 0.000 0.612 7 L N 2.614 123.872 121.223 0.059 0.000 2.072 7 L HA 0.322 4.662 4.340 -0.000 0.000 0.205 7 L C 0.652 177.501 176.870 -0.035 0.000 1.079 7 L CA 0.637 55.508 54.840 0.052 0.000 0.752 7 L CB 0.012 42.206 42.059 0.225 0.000 0.906 7 L HN 0.540 nan 8.230 nan 0.000 0.436 8 V N -0.366 119.574 119.914 0.043 0.000 2.577 8 V HA 0.257 4.377 4.120 -0.000 0.000 0.303 8 V C -1.156 174.946 176.094 0.012 0.000 1.042 8 V CA -0.811 61.486 62.300 -0.005 0.000 0.872 8 V CB 2.224 34.122 31.823 0.126 0.000 0.998 8 V HN -0.008 nan 8.190 nan 0.000 0.423 9 D N 3.034 123.413 120.400 -0.035 0.000 2.427 9 D HA 0.234 4.874 4.640 -0.000 0.000 0.226 9 D C 1.214 177.494 176.300 -0.033 0.000 1.076 9 D CA 0.026 54.007 54.000 -0.033 0.000 0.849 9 D CB 1.997 42.764 40.800 -0.055 0.000 1.052 9 D HN 0.694 nan 8.370 nan 0.000 0.515 10 T N -0.045 114.495 114.554 -0.023 0.000 3.043 10 T HA -0.040 4.310 4.350 -0.000 0.000 0.263 10 T C 1.852 176.495 174.700 -0.095 0.000 1.094 10 T CA 0.524 62.594 62.100 -0.050 0.000 1.127 10 T CB -0.011 68.828 68.868 -0.047 0.000 0.905 10 T HN 0.154 nan 8.240 nan 0.000 0.490 11 V N 2.621 122.490 119.914 -0.076 0.000 2.323 11 V HA -0.044 4.075 4.120 -0.000 0.000 0.244 11 V C 2.122 178.169 176.094 -0.079 0.000 1.041 11 V CA 1.516 63.767 62.300 -0.081 0.000 1.025 11 V CB -0.538 31.248 31.823 -0.061 0.000 0.656 11 V HN 0.530 nan 8.190 nan 0.000 0.451 12 N N -0.190 118.468 118.700 -0.069 0.000 2.205 12 N HA 0.322 5.062 4.740 -0.000 0.000 0.201 12 N C 0.853 176.320 175.510 -0.071 0.000 1.128 12 N CA 0.773 53.782 53.050 -0.067 0.000 0.867 12 N CB 0.803 39.252 38.487 -0.063 0.000 0.996 12 N HN 0.443 nan 8.380 nan 0.000 0.503 13 A N 1.098 123.877 122.820 -0.069 0.000 2.519 13 A HA -0.154 4.166 4.320 -0.000 0.000 0.297 13 A C 0.365 177.899 177.584 -0.084 0.000 1.472 13 A CA 0.816 52.819 52.037 -0.057 0.000 0.739 13 A CB -2.131 16.843 19.000 -0.045 0.000 1.096 13 A HN 0.440 nan 8.150 nan 0.000 0.414 14 S N -1.236 114.400 115.700 -0.107 0.000 2.595 14 S HA 0.867 5.337 4.470 -0.000 0.000 0.281 14 S C -0.941 173.530 174.600 -0.214 0.000 1.117 14 S CA -0.674 57.432 58.200 -0.156 0.000 0.873 14 S CB 1.926 65.047 63.200 -0.132 0.000 1.108 14 S HN 0.782 nan 8.310 nan 0.000 0.477 15 Q N 0.787 120.402 119.800 -0.308 0.000 2.413 15 Q HA 0.668 5.008 4.340 -0.000 0.000 0.276 15 Q C -0.680 175.121 176.000 -0.331 0.000 1.099 15 Q CA -0.650 54.916 55.803 -0.395 0.000 0.814 15 Q CB 1.941 30.248 28.738 -0.718 0.000 1.379 15 Q HN 0.770 nan 8.270 nan 0.000 0.436 16 S N 0.648 116.186 115.700 -0.270 0.000 2.549 16 S HA 0.093 4.562 4.470 -0.000 0.000 0.283 16 S C 0.737 175.166 174.600 -0.285 0.000 1.320 16 S CA -0.168 57.907 58.200 -0.208 0.000 1.058 16 S CB 0.466 63.598 63.200 -0.113 0.000 0.882 16 S HN 0.636 nan 8.310 nan 0.000 0.498 17 R N 2.256 122.614 120.500 -0.237 0.000 2.200 17 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 17 R C 2.006 178.245 176.300 -0.102 0.000 1.127 17 R CA 1.159 57.117 56.100 -0.237 0.000 0.989 17 R CB -0.159 30.048 30.300 -0.155 0.000 0.869 17 R HN 0.722 nan 8.270 nan 0.000 0.459 18 Q N 0.290 120.070 119.800 -0.033 0.000 2.234 18 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 18 Q C 2.258 178.333 176.000 0.125 0.000 0.980 18 Q CA 1.678 57.543 55.803 0.103 0.000 0.869 18 Q CB -0.323 28.474 28.738 0.098 0.000 0.912 18 Q HN 0.404 nan 8.270 nan 0.000 0.436 19 V N -2.664 117.229 119.914 -0.036 0.000 2.720 19 V HA -0.135 3.985 4.120 -0.000 0.000 0.256 19 V C 1.592 177.806 176.094 0.200 0.000 1.082 19 V CA 1.362 63.655 62.300 -0.012 0.000 1.101 19 V CB -0.763 30.848 31.823 -0.354 0.000 0.693 19 V HN 0.033 nan 8.190 nan 0.000 0.479 20 F N -1.391 118.589 119.950 0.049 0.000 2.776 20 F HA 0.326 4.852 4.527 -0.000 0.000 0.300 20 F C 1.786 177.726 175.800 0.232 0.000 1.116 20 F CA -0.231 57.817 58.000 0.080 0.000 1.375 20 F CB -0.183 38.842 39.000 0.042 0.000 1.109 20 F HN 0.400 nan 8.300 nan 0.000 0.585 21 W N 0.021 121.452 121.300 0.219 0.000 3.792 21 W HA 0.111 4.771 4.660 -0.000 0.000 0.217 21 W C -0.426 176.251 176.519 0.263 0.000 1.098 21 W CA -0.054 57.415 57.345 0.207 0.000 1.657 21 W CB -0.023 29.471 29.460 0.056 0.000 0.773 21 W HN -0.185 nan 8.180 nan 0.000 0.836 22 D N 1.994 122.540 120.400 0.244 0.000 2.383 22 D HA -0.017 4.622 4.640 -0.000 0.000 0.252 22 D C 1.283 177.618 176.300 0.058 0.000 1.166 22 D CA 0.701 54.785 54.000 0.140 0.000 0.879 22 D CB 1.242 42.163 40.800 0.203 0.000 1.164 22 D HN 0.062 nan 8.370 nan 0.000 0.462 23 E N 2.157 122.335 120.200 -0.037 0.000 2.085 23 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 23 E C 0.914 177.578 176.600 0.107 0.000 0.994 23 E CA 1.013 57.398 56.400 -0.026 0.000 0.801 23 E CB 0.152 29.809 29.700 -0.070 0.000 0.743 23 E HN 0.605 nan 8.360 nan 0.000 0.453 24 D N 0.249 120.709 120.400 0.101 0.000 2.149 24 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 24 D C 2.141 178.525 176.300 0.141 0.000 0.972 24 D CA 0.593 54.656 54.000 0.105 0.000 0.835 24 D CB -0.193 40.655 40.800 0.080 0.000 0.966 24 D HN 0.021 nan 8.370 nan 0.000 0.476 25 V N 0.977 121.005 119.914 0.192 0.000 2.255 25 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 25 V C 2.274 178.557 176.094 0.315 0.000 1.051 25 V CA 1.543 64.004 62.300 0.268 0.000 1.018 25 V CB -0.734 31.296 31.823 0.344 0.000 0.641 25 V HN 0.154 nan 8.190 nan 0.000 0.445 26 Y N 1.405 121.825 120.300 0.200 0.000 2.114 26 Y HA -0.308 4.241 4.550 -0.000 0.000 0.282 26 Y C 2.405 178.394 175.900 0.149 0.000 1.165 26 Y CA 1.816 60.043 58.100 0.212 0.000 1.148 26 Y CB -0.680 37.844 38.460 0.106 0.000 0.972 26 Y HN 0.156 nan 8.280 nan 0.000 0.504 27 A N -0.198 122.693 122.820 0.117 0.000 1.940 27 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 27 A C 2.171 179.720 177.584 -0.058 0.000 1.176 27 A CA 1.828 53.857 52.037 -0.013 0.000 0.631 27 A CB -1.196 17.835 19.000 0.051 0.000 0.814 27 A HN 0.524 nan 8.150 nan 0.000 0.446 28 L N 0.067 121.283 121.223 -0.012 0.000 2.093 28 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 28 L C 2.220 179.029 176.870 -0.101 0.000 1.085 28 L CA 2.146 56.952 54.840 -0.057 0.000 0.755 28 L CB -0.648 41.383 42.059 -0.046 0.000 0.904 28 L HN 0.522 nan 8.230 nan 0.000 0.435 29 E N -0.720 119.458 120.200 -0.037 0.000 2.077 29 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 29 E C 2.187 178.790 176.600 0.005 0.000 0.989 29 E CA 1.228 57.633 56.400 0.007 0.000 0.800 29 E CB -0.091 29.806 29.700 0.329 0.000 0.746 29 E HN 0.380 nan 8.360 nan 0.000 0.452 30 I N 1.420 121.926 120.570 -0.107 0.000 2.208 30 I HA -0.255 3.914 4.170 -0.000 0.000 0.245 30 I C 2.482 178.574 176.117 -0.042 0.000 1.097 30 I CA 1.467 62.717 61.300 -0.084 0.000 1.363 30 I CB -0.959 36.877 38.000 -0.274 0.000 1.051 30 I HN 0.232 nan 8.210 nan 0.000 0.413 31 E N 1.085 121.233 120.200 -0.086 0.000 2.028 31 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 31 E C 2.164 178.694 176.600 -0.117 0.000 0.988 31 E CA 1.091 57.438 56.400 -0.088 0.000 0.799 31 E CB 0.149 29.796 29.700 -0.090 0.000 0.755 31 E HN 0.415 nan 8.360 nan 0.000 0.447 32 R N -0.784 119.612 120.500 -0.172 0.000 2.308 32 R HA 0.232 4.572 4.340 -0.000 0.000 0.202 32 R C 1.857 177.965 176.300 -0.320 0.000 0.898 32 R CA 0.050 55.996 56.100 -0.256 0.000 1.046 32 R CB 0.566 30.689 30.300 -0.295 0.000 1.026 32 R HN 0.248 nan 8.270 nan 0.000 0.512 33 I N -1.318 119.078 120.570 -0.291 0.000 3.393 33 I HA 0.019 4.189 4.170 -0.000 0.000 0.250 33 I C 1.076 176.975 176.117 -0.362 0.000 1.122 33 I CA 0.330 61.405 61.300 -0.375 0.000 1.484 33 I CB -0.036 37.659 38.000 -0.509 0.000 1.468 33 I HN -0.098 nan 8.210 nan 0.000 0.461 34 F N 1.061 120.922 119.950 -0.149 0.000 2.293 34 F HA -0.079 4.448 4.527 -0.000 0.000 0.300 34 F C 2.397 178.182 175.800 -0.024 0.000 1.086 34 F CA 0.928 58.855 58.000 -0.122 0.000 1.375 34 F CB -0.455 38.432 39.000 -0.189 0.000 1.045 34 F HN -0.055 nan 8.300 nan 0.000 0.516 35 S N -0.792 114.978 115.700 0.117 0.000 2.593 35 S HA 0.054 4.524 4.470 -0.000 0.000 0.217 35 S C 1.868 176.506 174.600 0.064 0.000 0.966 35 S CA 0.059 58.336 58.200 0.127 0.000 0.914 35 S CB 0.029 63.244 63.200 0.025 0.000 0.776 35 S HN 0.366 nan 8.310 nan 0.000 0.523 36 R N 0.450 120.949 120.500 -0.002 0.000 2.383 36 R HA 0.399 4.739 4.340 -0.000 0.000 0.205 36 R C 0.648 177.032 176.300 0.140 0.000 0.875 36 R CA 0.363 56.484 56.100 0.035 0.000 1.039 36 R CB 0.174 30.375 30.300 -0.166 0.000 1.267 36 R HN 0.270 nan 8.270 nan 0.000 0.635 37 A N 0.469 123.297 122.820 0.014 0.000 2.246 37 A HA 0.373 4.692 4.320 -0.000 0.000 0.291 37 A C -1.256 176.139 177.584 -0.317 0.000 1.103 37 A CA -0.575 51.461 52.037 -0.002 0.000 0.844 37 A CB 0.009 19.106 19.000 0.161 0.000 1.136 37 A HN 0.312 nan 8.150 nan 0.000 0.500 38 W N 0.258 121.224 121.300 -0.556 0.000 2.311 38 W HA 0.516 5.176 4.660 -0.000 0.000 0.310 38 W C -0.327 176.255 176.519 0.105 0.000 1.274 38 W CA 0.174 57.348 57.345 -0.284 0.000 1.215 38 W CB 0.578 29.733 29.460 -0.508 0.000 1.227 38 W HN 0.325 nan 8.180 nan 0.000 0.523 39 L N 4.859 126.318 121.223 0.393 0.000 2.329 39 L HA 0.412 4.751 4.340 -0.000 0.000 0.279 39 L C 0.175 177.229 176.870 0.306 0.000 1.014 39 L CA -1.542 53.501 54.840 0.339 0.000 0.814 39 L CB 1.464 43.632 42.059 0.182 0.000 1.257 39 L HN 0.297 nan 8.230 nan 0.000 0.424 40 M N 2.865 122.537 119.600 0.120 0.000 2.303 40 M HA 0.085 4.565 4.480 -0.000 0.000 0.350 40 M C 0.057 176.330 176.300 -0.046 0.000 1.518 40 M CA 0.892 56.069 55.300 -0.205 0.000 1.070 40 M CB 0.204 32.720 32.600 -0.141 0.000 1.910 40 M HN 0.553 nan 8.290 nan 0.000 0.458 41 L N 3.707 124.881 121.223 -0.082 0.000 2.388 41 L HA 0.523 4.862 4.340 -0.000 0.000 0.209 41 L C 1.255 178.108 176.870 -0.028 0.000 1.061 41 L CA 0.323 55.153 54.840 -0.016 0.000 0.834 41 L CB -0.143 41.914 42.059 -0.003 0.000 1.029 41 L HN 0.950 nan 8.230 nan 0.000 0.473 42 G N -1.977 106.747 108.800 -0.127 0.000 2.513 42 G HA2 0.116 4.076 3.960 -0.000 0.000 0.182 42 G HA3 0.116 4.076 3.960 -0.000 0.000 0.182 42 G C -1.828 172.878 174.900 -0.324 0.000 1.190 42 G CA -0.522 44.444 45.100 -0.223 0.000 0.987 42 G HN 0.036 nan 8.290 nan 0.000 0.479 43 H N 0.136 118.889 119.070 -0.529 0.000 3.046 43 H HA 0.376 4.931 4.556 -0.000 0.000 0.361 43 H C 0.766 175.750 175.328 -0.573 0.000 1.235 43 H CA 0.044 55.667 56.048 -0.708 0.000 1.146 43 H CB 2.113 31.273 29.762 -1.004 0.000 1.859 43 H HN 0.616 nan 8.280 nan 0.000 0.548 44 E N 0.825 120.566 120.200 -0.765 0.000 2.171 44 E HA -0.179 4.170 4.350 -0.000 0.000 0.197 44 E C 1.699 178.239 176.600 -0.099 0.000 0.997 44 E CA 1.751 57.858 56.400 -0.490 0.000 0.810 44 E CB 0.194 29.580 29.700 -0.524 0.000 0.738 44 E HN 0.594 nan 8.360 nan 0.000 0.467 45 S N 0.861 116.604 115.700 0.072 0.000 2.442 45 S HA -0.088 4.382 4.470 -0.000 0.000 0.236 45 S C 1.949 176.488 174.600 -0.102 0.000 1.007 45 S CA 0.657 58.816 58.200 -0.068 0.000 0.965 45 S CB -0.308 62.731 63.200 -0.268 0.000 0.773 45 S HN 0.204 nan 8.310 nan 0.000 0.504 46 L N 1.205 122.359 121.223 -0.115 0.000 2.341 46 L HA 0.195 4.535 4.340 -0.000 0.000 0.214 46 L C 0.729 177.593 176.870 -0.010 0.000 1.115 46 L CA 0.325 55.117 54.840 -0.079 0.000 0.820 46 L CB -0.023 41.974 42.059 -0.104 0.000 0.944 46 L HN 0.414 nan 8.230 nan 0.000 0.452 47 V N -4.356 115.590 119.914 0.052 0.000 2.575 47 V HA 0.292 4.412 4.120 -0.000 0.000 0.281 47 V C -1.978 174.325 176.094 0.348 0.000 1.087 47 V CA -0.983 61.427 62.300 0.183 0.000 1.193 47 V CB 0.354 32.340 31.823 0.271 0.000 1.426 47 V HN -0.079 nan 8.190 nan 0.000 0.623 48 P HA 0.051 nan 4.420 nan 0.000 0.222 48 P C 0.451 177.893 177.300 0.238 0.000 1.153 48 P CA 0.983 64.218 63.100 0.225 0.000 0.798 48 P CB 0.663 32.407 31.700 0.073 0.000 0.796 49 K N 0.381 120.792 120.400 0.018 0.000 2.267 49 K HA 0.432 4.752 4.320 -0.000 0.000 0.246 49 K C -2.595 173.593 176.600 -0.687 0.000 0.954 49 K CA -2.808 53.325 56.287 -0.258 0.000 0.824 49 K CB 1.274 33.694 32.500 -0.134 0.000 1.167 49 K HN -0.117 nan 8.250 nan 0.000 0.431 50 P HA -0.078 nan 4.420 nan 0.000 0.265 50 P C 0.588 177.733 177.300 -0.258 0.000 1.193 50 P CA 0.853 63.579 63.100 -0.623 0.000 0.765 50 P CB 0.505 32.014 31.700 -0.318 0.000 0.823 51 G N 2.071 110.806 108.800 -0.107 0.000 2.225 51 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.254 51 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.254 51 G C -0.042 174.941 174.900 0.138 0.000 0.988 51 G CA -0.119 44.995 45.100 0.024 0.000 0.625 51 G HN 0.516 nan 8.290 nan 0.000 0.527 52 D N 0.804 121.256 120.400 0.086 0.000 2.414 52 D HA 0.559 5.199 4.640 -0.000 0.000 0.242 52 D C 0.475 176.948 176.300 0.287 0.000 1.129 52 D CA 0.641 54.711 54.000 0.116 0.000 0.885 52 D CB 0.502 41.339 40.800 0.062 0.000 1.198 52 D HN 0.538 nan 8.370 nan 0.000 0.437 53 F N 0.230 120.286 119.950 0.176 0.000 2.629 53 F HA 0.682 5.209 4.527 -0.000 0.000 0.316 53 F C -0.918 174.971 175.800 0.149 0.000 1.081 53 F CA -1.308 56.818 58.000 0.209 0.000 0.954 53 F CB 0.982 40.194 39.000 0.353 0.000 1.337 53 F HN 0.246 nan 8.300 nan 0.000 0.474 54 I N -0.232 120.490 120.570 0.253 0.000 2.934 54 I HA 0.792 4.962 4.170 -0.000 0.000 0.306 54 I C -0.786 175.503 176.117 0.287 0.000 1.110 54 I CA -0.998 60.416 61.300 0.189 0.000 1.019 54 I CB 2.522 40.608 38.000 0.144 0.000 1.227 54 I HN 0.817 nan 8.210 nan 0.000 0.434 55 T N 0.635 115.336 114.554 0.246 0.000 2.837 55 T HA 0.688 5.038 4.350 -0.000 0.000 0.285 55 T C -0.176 174.618 174.700 0.157 0.000 0.984 55 T CA -0.491 61.670 62.100 0.102 0.000 1.049 55 T CB 1.762 70.666 68.868 0.062 0.000 0.947 55 T HN 0.938 nan 8.240 nan 0.000 0.472 56 T N 0.646 115.161 114.554 -0.066 0.000 2.648 56 T HA 0.552 4.902 4.350 -0.000 0.000 0.304 56 T C -2.000 172.370 174.700 -0.550 0.000 1.312 56 T CA -0.698 61.267 62.100 -0.225 0.000 1.023 56 T CB 0.840 69.654 68.868 -0.090 0.000 1.612 56 T HN 0.593 nan 8.240 nan 0.000 0.487 57 Y N 0.716 120.616 120.300 -0.667 0.000 2.468 57 Y HA 0.702 5.252 4.550 -0.000 0.000 0.342 57 Y C 0.225 175.906 175.900 -0.365 0.000 1.021 57 Y CA -0.866 56.865 58.100 -0.614 0.000 1.079 57 Y CB 1.994 39.813 38.460 -1.069 0.000 1.226 57 Y HN 0.406 nan 8.280 nan 0.000 0.460 58 M N 3.458 123.055 119.600 -0.005 0.000 2.027 58 M HA 0.479 4.959 4.480 -0.000 0.000 0.329 58 M C 0.384 176.710 176.300 0.042 0.000 0.971 58 M CA -0.186 55.148 55.300 0.057 0.000 0.933 58 M CB 0.972 33.621 32.600 0.081 0.000 1.392 58 M HN 1.021 nan 8.290 nan 0.000 0.394 59 A N 2.612 125.396 122.820 -0.060 0.000 5.150 59 A HA -0.270 4.050 4.320 -0.000 0.000 0.324 59 A C 0.985 178.434 177.584 -0.224 0.000 1.862 59 A CA 1.942 53.779 52.037 -0.333 0.000 0.710 59 A CB -0.863 17.826 19.000 -0.518 0.000 1.367 59 A HN 0.784 nan 8.150 nan 0.000 0.380 60 E N 0.815 120.927 120.200 -0.147 0.000 2.481 60 E HA 0.141 4.491 4.350 -0.000 0.000 0.198 60 E C -0.686 175.965 176.600 0.084 0.000 1.027 60 E CA 0.090 56.450 56.400 -0.067 0.000 0.900 60 E CB 0.153 29.820 29.700 -0.055 0.000 0.993 60 E HN 0.607 nan 8.360 nan 0.000 0.482 61 D N 2.189 122.636 120.400 0.079 0.000 2.264 61 D HA 0.127 4.767 4.640 -0.000 0.000 0.250 61 D C -0.108 176.207 176.300 0.025 0.000 1.113 61 D CA 0.029 54.061 54.000 0.053 0.000 0.871 61 D CB 1.280 42.093 40.800 0.022 0.000 1.167 61 D HN -0.134 nan 8.370 nan 0.000 0.447 62 K N 1.162 121.498 120.400 -0.107 0.000 2.298 62 K HA 0.307 4.627 4.320 -0.000 0.000 0.280 62 K C 0.056 176.493 176.600 -0.271 0.000 1.032 62 K CA -0.468 55.608 56.287 -0.352 0.000 0.958 62 K CB 1.423 33.717 32.500 -0.344 0.000 0.978 62 K HN 0.276 nan 8.250 nan 0.000 0.472 63 V N 0.371 120.091 119.914 -0.323 0.000 2.962 63 V HA 0.599 4.718 4.120 -0.000 0.000 0.313 63 V C -0.532 175.319 176.094 -0.404 0.000 1.099 63 V CA -1.130 60.981 62.300 -0.315 0.000 0.971 63 V CB 1.690 33.394 31.823 -0.199 0.000 1.028 63 V HN 0.608 nan 8.190 nan 0.000 0.430 64 I N 3.421 123.602 120.570 -0.649 0.000 2.354 64 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 64 I C -0.906 174.920 176.117 -0.486 0.000 0.989 64 I CA -0.668 60.219 61.300 -0.688 0.000 1.188 64 I CB 1.765 38.988 38.000 -1.295 0.000 1.342 64 I HN 0.593 nan 8.210 nan 0.000 0.457 65 L N 6.890 128.032 121.223 -0.134 0.000 2.287 65 L HA 0.573 4.912 4.340 -0.000 0.000 0.287 65 L C -0.411 176.582 176.870 0.205 0.000 1.022 65 L CA 0.296 55.156 54.840 0.034 0.000 0.814 65 L CB 1.496 43.594 42.059 0.067 0.000 1.217 65 L HN 0.549 nan 8.230 nan 0.000 0.420 66 S N 3.431 119.293 115.700 0.269 0.000 2.532 66 S HA 0.373 4.842 4.470 -0.000 0.000 0.299 66 S C -0.920 173.891 174.600 0.351 0.000 1.105 66 S CA -0.577 57.855 58.200 0.388 0.000 1.018 66 S CB 0.432 63.903 63.200 0.453 0.000 1.021 66 S HN 0.852 nan 8.310 nan 0.000 0.483 67 H N 4.342 123.535 119.070 0.204 0.000 3.086 67 H HA 0.199 4.755 4.556 -0.000 0.000 0.265 67 H C 0.329 175.611 175.328 -0.077 0.000 1.092 67 H CA -0.665 55.335 56.048 -0.079 0.000 1.487 67 H CB 0.348 30.111 29.762 0.002 0.000 1.514 67 H HN 0.521 nan 8.280 nan 0.000 0.497 68 Q N 2.634 122.489 119.800 0.091 0.000 2.421 68 Q HA -0.058 4.281 4.340 -0.000 0.000 0.255 68 Q C 1.566 177.598 176.000 0.053 0.000 1.013 68 Q CA 0.463 56.312 55.803 0.076 0.000 0.895 68 Q CB 1.186 29.942 28.738 0.030 0.000 1.271 68 Q HN 0.882 nan 8.270 nan 0.000 0.460 69 S N 0.714 116.423 115.700 0.016 0.000 2.420 69 S HA -0.205 4.265 4.470 -0.000 0.000 0.237 69 S C 0.922 175.515 174.600 -0.012 0.000 1.023 69 S CA 1.667 59.856 58.200 -0.019 0.000 0.991 69 S CB -0.151 63.038 63.200 -0.019 0.000 0.792 69 S HN 0.722 nan 8.310 nan 0.000 0.488 70 D N 0.333 120.731 120.400 -0.003 0.000 2.349 70 D HA 0.248 4.887 4.640 -0.000 0.000 0.224 70 D C 1.449 177.737 176.300 -0.019 0.000 1.029 70 D CA 0.684 54.678 54.000 -0.009 0.000 0.879 70 D CB -0.593 40.202 40.800 -0.008 0.000 0.906 70 D HN 0.640 nan 8.370 nan 0.000 0.528 71 G N -0.049 108.740 108.800 -0.018 0.000 2.195 71 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.246 71 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.246 71 G C 0.577 175.275 174.900 -0.337 0.000 0.984 71 G CA 0.523 45.578 45.100 -0.074 0.000 0.633 71 G HN 0.798 nan 8.290 nan 0.000 0.525 72 T N -1.175 113.231 114.554 -0.246 0.000 2.816 72 T HA 0.668 5.018 4.350 -0.000 0.000 0.282 72 T C -0.077 174.323 174.700 -0.501 0.000 0.993 72 T CA -0.362 61.588 62.100 -0.250 0.000 0.994 72 T CB 1.376 70.216 68.868 -0.047 0.000 1.025 72 T HN 0.401 nan 8.240 nan 0.000 0.529 73 F N 0.681 120.619 119.950 -0.019 0.000 2.467 73 F HA 0.635 5.162 4.527 -0.000 0.000 0.336 73 F C 0.797 176.637 175.800 0.067 0.000 1.123 73 F CA -1.060 56.942 58.000 0.003 0.000 0.964 73 F CB 1.726 40.693 39.000 -0.055 0.000 1.136 73 F HN 0.312 nan 8.300 nan 0.000 0.447 74 R N 1.901 122.544 120.500 0.238 0.000 2.837 74 R HA 0.922 5.261 4.340 -0.000 0.000 0.271 74 R C -1.191 175.242 176.300 0.222 0.000 0.993 74 R CA -1.356 54.877 56.100 0.221 0.000 0.931 74 R CB 2.060 32.486 30.300 0.211 0.000 1.206 74 R HN 0.712 nan 8.270 nan 0.000 0.474 75 A N 1.481 124.419 122.820 0.196 0.000 2.498 75 A HA 0.875 5.195 4.320 -0.000 0.000 0.298 75 A C -1.352 176.342 177.584 0.184 0.000 1.075 75 A CA -0.723 51.366 52.037 0.086 0.000 0.714 75 A CB 1.384 20.399 19.000 0.026 0.000 1.299 75 A HN 0.609 nan 8.150 nan 0.000 0.407 76 F N -0.264 119.669 119.950 -0.028 0.000 2.668 76 F HA 0.707 5.234 4.527 -0.000 0.000 0.309 76 F C -0.905 174.838 175.800 -0.095 0.000 1.117 76 F CA -1.488 56.482 58.000 -0.049 0.000 0.951 76 F CB 0.787 39.749 39.000 -0.063 0.000 1.323 76 F HN 0.347 nan 8.300 nan 0.000 0.451 77 I N 2.607 123.248 120.570 0.118 0.000 2.618 77 I HA 0.006 4.176 4.170 -0.000 0.000 0.284 77 I C 0.464 176.549 176.117 -0.053 0.000 1.146 77 I CA 0.194 61.489 61.300 -0.009 0.000 1.425 77 I CB 0.411 38.419 38.000 0.014 0.000 1.383 77 I HN 0.667 nan 8.210 nan 0.000 0.562 78 N N 4.783 123.365 118.700 -0.197 0.000 3.243 78 N HA -0.006 4.734 4.740 -0.000 0.000 0.310 78 N C -0.652 174.740 175.510 -0.198 0.000 1.313 78 N CA 0.242 53.136 53.050 -0.261 0.000 1.204 78 N CB 0.022 38.306 38.487 -0.339 0.000 1.483 78 N HN 0.547 nan 8.380 nan 0.000 0.553 79 S N 0.705 116.309 115.700 -0.160 0.000 2.677 79 S HA 0.258 4.728 4.470 -0.000 0.000 0.283 79 S C -0.480 174.019 174.600 -0.169 0.000 1.159 79 S CA -0.715 57.407 58.200 -0.130 0.000 1.001 79 S CB 0.304 63.459 63.200 -0.075 0.000 1.032 79 S HN 0.385 nan 8.310 nan 0.000 0.487 80 C N 4.790 124.009 119.300 -0.136 0.000 2.642 80 C HA 0.324 4.784 4.460 -0.000 0.000 0.420 80 C C 2.119 177.160 174.990 0.084 0.000 1.349 80 C CA 0.566 59.555 59.018 -0.048 0.000 1.821 80 C CB -0.522 27.282 27.740 0.107 0.000 2.637 80 C HN 1.032 nan 8.230 nan 0.000 0.605 81 S N 3.314 119.192 115.700 0.296 0.000 2.603 81 S HA -0.102 4.367 4.470 -0.000 0.000 0.229 81 S C 1.307 176.028 174.600 0.201 0.000 0.972 81 S CA 1.119 59.504 58.200 0.308 0.000 0.935 81 S CB -0.589 62.890 63.200 0.465 0.000 0.769 81 S HN 0.989 nan 8.310 nan 0.000 0.536 82 H N 1.830 120.724 119.070 -0.293 0.000 2.312 82 H HA 0.238 4.793 4.556 -0.000 0.000 0.327 82 H C 1.240 176.394 175.328 -0.291 0.000 1.111 82 H CA 0.259 55.890 56.048 -0.695 0.000 1.578 82 H CB 0.239 29.044 29.762 -1.594 0.000 1.494 82 H HN 0.173 nan 8.280 nan 0.000 0.583 83 R N -0.171 120.080 120.500 -0.416 0.000 2.397 83 R HA 0.193 4.533 4.340 -0.000 0.000 0.241 83 R C 1.023 177.288 176.300 -0.057 0.000 0.914 83 R CA 0.586 56.525 56.100 -0.268 0.000 1.071 83 R CB 0.963 31.090 30.300 -0.289 0.000 1.116 83 R HN 0.768 nan 8.270 nan 0.000 0.524 84 G N 0.692 109.479 108.800 -0.023 0.000 2.195 84 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.224 84 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.224 84 G C 0.244 175.153 174.900 0.016 0.000 0.990 84 G CA -0.273 44.827 45.100 0.000 0.000 0.639 84 G HN 0.332 nan 8.290 nan 0.000 0.514 85 N N 0.986 119.724 118.700 0.064 0.000 2.345 85 N HA 0.088 4.827 4.740 -0.000 0.000 0.243 85 N C 0.568 176.084 175.510 0.009 0.000 1.246 85 N CA 0.414 53.507 53.050 0.071 0.000 0.863 85 N CB 0.304 38.886 38.487 0.158 0.000 1.096 85 N HN 0.608 nan 8.380 nan 0.000 0.446 86 Q N 2.179 121.967 119.800 -0.020 0.000 2.263 86 Q HA -0.038 4.302 4.340 -0.000 0.000 0.289 86 Q C 1.168 177.069 176.000 -0.164 0.000 1.061 86 Q CA 0.144 55.857 55.803 -0.150 0.000 0.927 86 Q CB 0.558 29.139 28.738 -0.262 0.000 1.154 86 Q HN 0.570 nan 8.270 nan 0.000 0.378 87 I N 2.287 122.738 120.570 -0.199 0.000 2.193 87 I HA -0.105 4.064 4.170 -0.000 0.000 0.240 87 I C 0.895 176.951 176.117 -0.101 0.000 1.084 87 I CA 0.423 61.652 61.300 -0.120 0.000 1.365 87 I CB 0.240 38.115 38.000 -0.208 0.000 1.064 87 I HN 0.566 nan 8.210 nan 0.000 0.410 88 C N 0.336 119.489 119.300 -0.244 0.000 2.482 88 C HA 0.394 4.854 4.460 -0.000 0.000 0.317 88 C C 1.192 176.020 174.990 -0.271 0.000 1.197 88 C CA -0.561 58.367 59.018 -0.149 0.000 1.432 88 C CB 0.681 28.347 27.740 -0.123 0.000 2.062 88 C HN 0.385 nan 8.230 nan 0.000 0.471 89 H N 2.682 121.794 119.070 0.070 0.000 2.622 89 H HA 0.221 4.777 4.556 -0.000 0.000 0.269 89 H C 1.170 176.566 175.328 0.113 0.000 0.977 89 H CA 0.771 56.859 56.048 0.067 0.000 1.179 89 H CB 0.290 30.085 29.762 0.054 0.000 1.458 89 H HN 0.773 nan 8.280 nan 0.000 0.531 90 A N 1.117 124.102 122.820 0.276 0.000 2.425 90 A HA 0.045 4.365 4.320 -0.000 0.000 0.249 90 A C 0.803 178.545 177.584 0.263 0.000 1.084 90 A CA -0.350 51.857 52.037 0.283 0.000 0.781 90 A CB 0.546 19.791 19.000 0.408 0.000 1.019 90 A HN 0.103 nan 8.150 nan 0.000 0.490 91 D N 0.116 120.595 120.400 0.131 0.000 2.144 91 D HA -0.001 4.639 4.640 -0.000 0.000 0.200 91 D C 0.880 177.195 176.300 0.025 0.000 0.978 91 D CA 2.071 56.112 54.000 0.068 0.000 0.833 91 D CB 0.060 40.842 40.800 -0.031 0.000 0.961 91 D HN 0.708 nan 8.370 nan 0.000 0.470 92 S N -2.261 113.372 115.700 -0.112 0.000 2.587 92 S HA 0.688 5.158 4.470 -0.000 0.000 0.269 92 S C -0.193 173.982 174.600 -0.707 0.000 1.154 92 S CA -0.192 57.713 58.200 -0.492 0.000 0.824 92 S CB 2.291 65.323 63.200 -0.281 0.000 1.118 92 S HN 0.326 nan 8.310 nan 0.000 0.462 93 G N 0.873 108.998 108.800 -1.125 0.000 2.323 93 G HA2 0.340 4.300 3.960 -0.000 0.000 0.291 93 G HA3 0.340 4.300 3.960 -0.000 0.000 0.291 93 G C -2.251 172.393 174.900 -0.426 0.000 1.278 93 G CA -0.586 44.150 45.100 -0.606 0.000 0.860 93 G HN 0.895 nan 8.290 nan 0.000 0.504 94 N N 0.144 118.871 118.700 0.044 0.000 2.346 94 N HA 0.675 5.415 4.740 -0.000 0.000 0.289 94 N C -0.945 174.697 175.510 0.219 0.000 1.027 94 N CA 0.163 53.301 53.050 0.147 0.000 0.864 94 N CB 1.976 40.480 38.487 0.029 0.000 1.370 94 N HN 1.292 nan 8.380 nan 0.000 0.481 95 A N 3.307 126.220 122.820 0.154 0.000 2.437 95 A HA 0.351 4.671 4.320 -0.000 0.000 0.293 95 A C 0.330 177.776 177.584 -0.230 0.000 1.038 95 A CA -0.596 51.336 52.037 -0.174 0.000 0.708 95 A CB 1.190 19.721 19.000 -0.781 0.000 1.251 95 A HN 0.713 nan 8.150 nan 0.000 0.409 96 K N 0.675 120.963 120.400 -0.186 0.000 2.365 96 K HA 0.338 4.658 4.320 -0.000 0.000 0.197 96 K C 0.610 177.105 176.600 -0.174 0.000 1.042 96 K CA 1.303 57.508 56.287 -0.135 0.000 0.987 96 K CB 0.291 32.740 32.500 -0.085 0.000 0.779 96 K HN 0.871 nan 8.250 nan 0.000 0.484 97 A N 0.502 123.134 122.820 -0.312 0.000 2.608 97 A HA 0.637 4.957 4.320 -0.000 0.000 0.292 97 A C -1.751 175.576 177.584 -0.429 0.000 1.066 97 A CA -0.825 51.068 52.037 -0.240 0.000 0.676 97 A CB 0.774 19.730 19.000 -0.073 0.000 1.277 97 A HN 0.042 nan 8.150 nan 0.000 0.413 98 F N 0.340 120.338 119.950 0.080 0.000 2.495 98 F HA 0.625 5.152 4.527 -0.000 0.000 0.327 98 F C 0.007 175.921 175.800 0.190 0.000 1.103 98 F CA -0.758 57.294 58.000 0.087 0.000 0.949 98 F CB 2.463 41.516 39.000 0.088 0.000 1.142 98 F HN 0.300 nan 8.300 nan 0.000 0.457 99 V N 2.230 122.341 119.914 0.328 0.000 2.448 99 V HA 0.219 4.339 4.120 -0.000 0.000 0.295 99 V C -0.328 175.955 176.094 0.315 0.000 1.025 99 V CA -1.106 61.374 62.300 0.300 0.000 0.859 99 V CB 1.657 33.591 31.823 0.185 0.000 0.988 99 V HN 0.988 nan 8.190 nan 0.000 0.431 100 C N 5.361 124.897 119.300 0.394 0.000 2.648 100 C HA 0.143 4.603 4.460 -0.000 0.000 0.415 100 C C 1.854 177.000 174.990 0.260 0.000 1.366 100 C CA -0.286 58.927 59.018 0.325 0.000 1.756 100 C CB -0.660 27.324 27.740 0.406 0.000 2.549 100 C HN 0.918 nan 8.230 nan 0.000 0.597 101 N N 2.859 121.690 118.700 0.218 0.000 2.512 101 N HA -0.084 4.655 4.740 -0.000 0.000 0.183 101 N C 1.115 176.727 175.510 0.170 0.000 1.073 101 N CA 0.808 53.962 53.050 0.174 0.000 0.911 101 N CB -0.231 38.345 38.487 0.149 0.000 0.964 101 N HN 0.899 nan 8.380 nan 0.000 0.447 102 Y N 0.987 121.283 120.300 -0.006 0.000 2.177 102 Y HA -0.035 4.514 4.550 -0.000 0.000 0.291 102 Y C 1.149 176.828 175.900 -0.368 0.000 1.117 102 Y CA 1.560 59.541 58.100 -0.200 0.000 1.114 102 Y CB -0.308 38.039 38.460 -0.189 0.000 1.017 102 Y HN 0.127 nan 8.280 nan 0.000 0.505 103 H N -1.710 117.457 119.070 0.162 0.000 2.986 103 H HA 0.377 4.933 4.556 -0.000 0.000 0.267 103 H C 1.374 176.798 175.328 0.159 0.000 1.072 103 H CA 0.386 56.482 56.048 0.079 0.000 1.202 103 H CB 0.707 30.433 29.762 -0.061 0.000 1.535 103 H HN 0.333 nan 8.280 nan 0.000 0.522 104 G N 0.107 109.073 108.800 0.277 0.000 2.132 104 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.234 104 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.234 104 G C -0.498 174.595 174.900 0.322 0.000 0.989 104 G CA -0.376 44.878 45.100 0.257 0.000 0.676 104 G HN 0.139 nan 8.290 nan 0.000 0.522 105 W N -0.166 121.178 121.300 0.074 0.000 2.257 105 W HA 0.471 5.131 4.660 -0.001 0.000 0.337 105 W C 0.561 177.007 176.519 -0.122 0.000 1.321 105 W CA -0.578 56.715 57.345 -0.086 0.000 1.267 105 W CB 0.532 29.920 29.460 -0.120 0.000 1.187 105 W HN 0.153 nan 8.180 nan 0.000 0.565 106 V N 5.555 125.374 119.914 -0.158 0.000 2.417 106 V HA 0.392 4.512 4.120 -0.000 0.000 0.291 106 V C -0.495 175.370 176.094 -0.381 0.000 1.024 106 V CA -0.975 61.249 62.300 -0.127 0.000 0.861 106 V CB 0.491 32.258 31.823 -0.094 0.000 0.985 106 V HN 0.165 nan 8.190 nan 0.000 0.436 107 F N 2.191 122.195 119.950 0.089 0.000 2.469 107 F HA 0.740 5.267 4.527 -0.000 0.000 0.332 107 F C 1.054 176.895 175.800 0.068 0.000 1.103 107 F CA -0.379 57.640 58.000 0.032 0.000 0.979 107 F CB 1.713 40.717 39.000 0.007 0.000 1.137 107 F HN 0.611 nan 8.300 nan 0.000 0.463 108 G N 1.028 109.898 108.800 0.117 0.000 2.611 108 G HA2 0.143 4.103 3.960 -0.000 0.000 0.273 108 G HA3 0.143 4.103 3.960 -0.000 0.000 0.273 108 G C 0.346 175.370 174.900 0.206 0.000 1.305 108 G CA -0.394 44.763 45.100 0.095 0.000 1.010 108 G HN 0.747 nan 8.290 nan 0.000 0.509 109 Q N -0.654 119.268 119.800 0.203 0.000 2.369 109 Q HA -0.048 4.292 4.340 -0.000 0.000 0.206 109 Q C 1.109 177.334 176.000 0.376 0.000 0.963 109 Q CA 1.214 57.239 55.803 0.371 0.000 0.894 109 Q CB 0.212 29.090 28.738 0.233 0.000 0.965 109 Q HN 0.714 nan 8.270 nan 0.000 0.475 110 D N -2.113 118.377 120.400 0.150 0.000 2.395 110 D HA 0.109 4.748 4.640 -0.000 0.000 0.213 110 D C 1.026 177.193 176.300 -0.223 0.000 1.110 110 D CA 0.580 54.651 54.000 0.119 0.000 0.835 110 D CB 0.475 41.325 40.800 0.082 0.000 0.965 110 D HN 0.177 nan 8.370 nan 0.000 0.505 111 G N -0.021 108.318 108.800 -0.769 0.000 2.175 111 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.244 111 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.244 111 G C 0.335 175.045 174.900 -0.316 0.000 0.982 111 G CA 0.087 44.417 45.100 -1.283 0.000 0.641 111 G HN 0.374 nan 8.290 nan 0.000 0.527 112 S N 0.149 115.762 115.700 -0.145 0.000 2.558 112 S HA 0.299 4.769 4.470 -0.000 0.000 0.293 112 S C 0.453 175.025 174.600 -0.047 0.000 1.292 112 S CA -0.026 58.142 58.200 -0.054 0.000 1.063 112 S CB 1.179 64.340 63.200 -0.065 0.000 0.831 112 S HN 0.878 nan 8.310 nan 0.000 0.499 113 L N 6.219 127.370 121.223 -0.120 0.000 2.433 113 L HA 0.214 4.553 4.340 -0.000 0.000 0.284 113 L C 0.866 177.516 176.870 -0.367 0.000 1.120 113 L CA 0.267 54.858 54.840 -0.414 0.000 0.879 113 L CB 0.358 42.161 42.059 -0.427 0.000 1.232 113 L HN 0.588 nan 8.230 nan 0.000 0.454 114 V N 0.679 120.378 119.914 -0.358 0.000 3.125 114 V HA 0.416 4.536 4.120 -0.000 0.000 0.249 114 V C 0.303 176.233 176.094 -0.274 0.000 1.113 114 V CA 0.598 62.749 62.300 -0.249 0.000 1.106 114 V CB 0.179 31.909 31.823 -0.155 0.000 0.768 114 V HN 0.758 nan 8.190 nan 0.000 0.468 115 D N -0.671 119.518 120.400 -0.352 0.000 2.717 115 D HA 0.522 5.161 4.640 -0.000 0.000 0.223 115 D C -1.291 174.738 176.300 -0.452 0.000 1.240 115 D CA 0.228 54.028 54.000 -0.334 0.000 0.801 115 D CB 2.555 43.229 40.800 -0.210 0.000 1.556 115 D HN 0.440 nan 8.370 nan 0.000 0.462 116 V N 0.511 120.138 119.914 -0.477 0.000 2.709 116 V HA 0.829 4.948 4.120 -0.000 0.000 0.308 116 V C -2.776 173.192 176.094 -0.210 0.000 1.062 116 V CA -2.120 59.865 62.300 -0.525 0.000 0.901 116 V CB 1.871 33.038 31.823 -1.094 0.000 1.003 116 V HN 0.407 nan 8.190 nan 0.000 0.425 117 P HA 0.324 nan 4.420 nan 0.000 0.264 117 P C 0.388 177.724 177.300 0.060 0.000 1.183 117 P CA 0.333 63.452 63.100 0.030 0.000 0.763 117 P CB 0.153 31.914 31.700 0.103 0.000 0.807 118 L N 0.243 121.482 121.223 0.028 0.000 3.865 118 L HA -0.263 4.076 4.340 -0.000 0.000 0.408 118 L C 1.554 178.462 176.870 0.063 0.000 1.209 118 L CA 0.449 55.306 54.840 0.028 0.000 0.940 118 L CB -1.682 40.391 42.059 0.024 0.000 1.971 118 L HN 0.475 nan 8.230 nan 0.000 0.899 119 E N 0.421 120.628 120.200 0.012 0.000 2.110 119 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 119 E C 1.998 178.595 176.600 -0.006 0.000 0.988 119 E CA 1.670 58.059 56.400 -0.019 0.000 0.804 119 E CB 0.140 29.740 29.700 -0.166 0.000 0.745 119 E HN 0.572 nan 8.360 nan 0.000 0.458 120 S N -0.363 115.314 115.700 -0.038 0.000 2.356 120 S HA -0.062 4.408 4.470 -0.000 0.000 0.219 120 S C 2.070 176.613 174.600 -0.095 0.000 1.036 120 S CA 0.859 59.033 58.200 -0.043 0.000 0.965 120 S CB -0.166 63.016 63.200 -0.031 0.000 0.864 120 S HN 0.213 nan 8.310 nan 0.000 0.471 121 R N -0.469 119.971 120.500 -0.100 0.000 2.073 121 R HA -0.017 4.323 4.340 -0.000 0.000 0.234 121 R C 2.162 178.260 176.300 -0.337 0.000 1.134 121 R CA 2.207 58.221 56.100 -0.144 0.000 0.952 121 R CB -0.477 29.775 30.300 -0.079 0.000 0.850 121 R HN 0.531 nan 8.270 nan 0.000 0.433 122 C N -2.058 117.051 119.300 -0.319 0.000 2.689 122 C HA 0.231 4.691 4.460 -0.000 0.000 0.336 122 C C 1.717 176.356 174.990 -0.584 0.000 1.304 122 C CA -0.419 58.341 59.018 -0.429 0.000 1.860 122 C CB -0.358 27.216 27.740 -0.276 0.000 2.405 122 C HN 0.486 nan 8.230 nan 0.000 0.557 123 Y N -0.027 120.081 120.300 -0.319 0.000 2.482 123 Y HA 0.101 4.651 4.550 -0.000 0.000 0.270 123 Y C 1.117 176.960 175.900 -0.095 0.000 1.152 123 Y CA 0.599 58.597 58.100 -0.171 0.000 1.292 123 Y CB -0.483 37.903 38.460 -0.124 0.000 1.070 123 Y HN 0.404 nan 8.280 nan 0.000 0.528 124 H N -0.515 118.605 119.070 0.083 0.000 2.820 124 H HA -0.240 4.316 4.556 -0.000 0.000 0.295 124 H C 0.073 175.420 175.328 0.031 0.000 1.187 124 H CA 0.779 56.849 56.048 0.037 0.000 1.144 124 H CB -2.360 27.413 29.762 0.019 0.000 1.354 124 H HN 0.606 nan 8.280 nan 0.000 0.395 125 N N -1.228 117.519 118.700 0.079 0.000 2.721 125 N HA -0.207 4.532 4.740 -0.000 0.000 0.249 125 N C 0.205 175.729 175.510 0.023 0.000 1.072 125 N CA 0.838 53.899 53.050 0.018 0.000 0.710 125 N CB -0.665 37.824 38.487 0.002 0.000 0.993 125 N HN 0.407 nan 8.380 nan 0.000 0.547 126 S N -0.679 115.063 115.700 0.069 0.000 2.539 126 S HA 0.161 4.631 4.470 -0.000 0.000 0.221 126 S C 0.236 174.853 174.600 0.027 0.000 0.987 126 S CA -0.501 57.736 58.200 0.062 0.000 0.929 126 S CB 0.521 63.790 63.200 0.114 0.000 0.832 126 S HN 0.318 nan 8.310 nan 0.000 0.492 127 L N 3.374 124.570 121.223 -0.045 0.000 2.313 127 L HA 0.345 4.685 4.340 -0.000 0.000 0.282 127 L C -0.306 176.462 176.870 -0.170 0.000 1.092 127 L CA 0.060 54.805 54.840 -0.158 0.000 0.831 127 L CB 0.470 42.228 42.059 -0.501 0.000 1.159 127 L HN -0.126 nan 8.230 nan 0.000 0.442 128 D N 4.329 124.662 120.400 -0.112 0.000 2.517 128 D HA 0.067 4.707 4.640 -0.000 0.000 0.220 128 D C 0.886 177.107 176.300 -0.133 0.000 1.158 128 D CA 0.081 54.023 54.000 -0.097 0.000 0.992 128 D CB 0.508 41.281 40.800 -0.045 0.000 1.058 128 D HN 0.568 nan 8.370 nan 0.000 0.516 129 K N 1.341 121.622 120.400 -0.199 0.000 2.209 129 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 129 K C 1.716 178.228 176.600 -0.147 0.000 1.048 129 K CA 0.806 56.948 56.287 -0.242 0.000 0.940 129 K CB 0.258 32.565 32.500 -0.321 0.000 0.729 129 K HN 0.440 nan 8.250 nan 0.000 0.451 130 Q N 0.779 120.517 119.800 -0.103 0.000 2.226 130 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 130 Q C 1.224 177.204 176.000 -0.033 0.000 0.975 130 Q CA 1.366 57.131 55.803 -0.063 0.000 0.866 130 Q CB 0.124 28.832 28.738 -0.050 0.000 0.915 130 Q HN 0.099 nan 8.270 nan 0.000 0.440 131 K N -0.366 120.019 120.400 -0.026 0.000 2.444 131 K HA 0.099 4.419 4.320 -0.000 0.000 0.193 131 K C 0.554 177.173 176.600 0.031 0.000 1.024 131 K CA 0.254 56.544 56.287 0.004 0.000 1.077 131 K CB 0.591 33.096 32.500 0.009 0.000 0.833 131 K HN 0.087 nan 8.250 nan 0.000 0.517 132 L N 0.300 121.538 121.223 0.026 0.000 3.066 132 L HA 0.353 4.693 4.340 -0.000 0.000 0.265 132 L C 0.039 177.006 176.870 0.161 0.000 1.232 132 L CA -0.664 54.239 54.840 0.104 0.000 1.031 132 L CB 0.464 42.575 42.059 0.086 0.000 1.379 132 L HN -0.008 nan 8.230 nan 0.000 0.563 133 A N 0.861 123.740 122.820 0.098 0.000 2.483 133 A HA 0.525 4.844 4.320 -0.000 0.000 0.238 133 A C 0.838 178.504 177.584 0.136 0.000 1.070 133 A CA 0.176 52.282 52.037 0.114 0.000 0.770 133 A CB 0.263 19.281 19.000 0.031 0.000 1.008 133 A HN 0.334 nan 8.150 nan 0.000 0.497 134 A N 1.715 124.593 122.820 0.097 0.000 2.498 134 A HA 0.429 4.749 4.320 -0.000 0.000 0.239 134 A C 0.635 178.242 177.584 0.038 0.000 1.068 134 A CA -0.091 51.934 52.037 -0.020 0.000 0.766 134 A CB -0.078 18.791 19.000 -0.219 0.000 1.003 134 A HN 0.858 nan 8.150 nan 0.000 0.497 135 K N 2.111 122.553 120.400 0.070 0.000 2.436 135 K HA 0.158 4.478 4.320 -0.000 0.000 0.282 135 K C 0.503 177.183 176.600 0.134 0.000 1.044 135 K CA 0.816 57.150 56.287 0.079 0.000 1.028 135 K CB -0.000 32.530 32.500 0.050 0.000 0.919 135 K HN 0.777 nan 8.250 nan 0.000 0.474 136 S N 2.224 117.995 115.700 0.119 0.000 2.572 136 S HA 0.322 4.792 4.470 -0.000 0.000 0.279 136 S C -0.113 174.574 174.600 0.144 0.000 1.341 136 S CA -0.945 57.344 58.200 0.149 0.000 1.043 136 S CB 1.067 64.333 63.200 0.110 0.000 0.887 136 S HN 0.273 nan 8.310 nan 0.000 0.516 137 V N 3.144 123.144 119.914 0.143 0.000 2.495 137 V HA 0.414 4.534 4.120 -0.000 0.000 0.298 137 V C 0.396 176.531 176.094 0.069 0.000 1.031 137 V CA -0.989 61.367 62.300 0.094 0.000 0.871 137 V CB 1.497 33.353 31.823 0.054 0.000 0.988 137 V HN 0.906 nan 8.190 nan 0.000 0.432 138 R N 2.628 123.140 120.500 0.019 0.000 2.522 138 R HA 0.417 4.757 4.340 -0.000 0.000 0.284 138 R C -0.853 175.554 176.300 0.179 0.000 1.032 138 R CA -0.076 56.069 56.100 0.074 0.000 1.049 138 R CB 0.613 30.914 30.300 0.003 0.000 0.956 138 R HN 0.491 nan 8.270 nan 0.000 0.422 139 V N 3.266 123.339 119.914 0.266 0.000 2.487 139 V HA 0.302 4.422 4.120 -0.000 0.000 0.298 139 V C -0.210 176.063 176.094 0.298 0.000 1.028 139 V CA -0.649 61.840 62.300 0.316 0.000 0.860 139 V CB 1.815 33.773 31.823 0.225 0.000 0.991 139 V HN 0.781 nan 8.190 nan 0.000 0.427 140 E N 1.719 122.074 120.200 0.258 0.000 2.369 140 E HA 0.704 5.054 4.350 -0.000 0.000 0.270 140 E C -0.934 175.678 176.600 0.019 0.000 0.909 140 E CA -0.799 55.606 56.400 0.008 0.000 0.775 140 E CB 2.755 32.260 29.700 -0.324 0.000 1.270 140 E HN 0.777 nan 8.360 nan 0.000 0.445 141 T N -1.228 113.325 114.554 -0.002 0.000 2.863 141 T HA 0.510 4.859 4.350 -0.000 0.000 0.285 141 T C -1.317 173.447 174.700 0.106 0.000 1.009 141 T CA -0.700 61.415 62.100 0.025 0.000 0.989 141 T CB 0.995 69.794 68.868 -0.115 0.000 1.004 141 T HN 0.480 nan 8.240 nan 0.000 0.455 142 Y N 2.643 122.988 120.300 0.076 0.000 2.327 142 Y HA 0.392 4.942 4.550 -0.000 0.000 0.325 142 Y C -0.007 176.015 175.900 0.202 0.000 0.999 142 Y CA -1.043 57.134 58.100 0.129 0.000 1.195 142 Y CB 0.872 39.442 38.460 0.184 0.000 1.132 142 Y HN 0.827 nan 8.280 nan 0.000 0.455 143 K N 4.289 124.493 120.400 -0.326 0.000 3.035 143 K HA -0.234 4.086 4.320 -0.000 0.000 0.262 143 K C 0.990 177.463 176.600 -0.213 0.000 1.024 143 K CA 1.162 57.323 56.287 -0.210 0.000 0.748 143 K CB -1.855 30.581 32.500 -0.106 0.000 1.247 143 K HN 1.448 nan 8.250 nan 0.000 0.482 144 G N -1.039 107.526 108.800 -0.392 0.000 2.253 144 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.251 144 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.251 144 G C 0.161 174.227 174.900 -1.390 0.000 0.998 144 G CA 0.217 44.765 45.100 -0.919 0.000 0.621 144 G HN 0.242 nan 8.290 nan 0.000 0.524 145 F N 1.298 120.832 119.950 -0.693 0.000 2.443 145 F HA 0.621 5.147 4.527 -0.000 0.000 0.353 145 F C 1.076 176.741 175.800 -0.226 0.000 1.101 145 F CA -0.340 57.377 58.000 -0.473 0.000 1.226 145 F CB 0.825 39.631 39.000 -0.323 0.000 1.140 145 F HN -0.032 nan 8.300 nan 0.000 0.557 146 I N 4.494 124.956 120.570 -0.180 0.000 2.362 146 I HA 0.315 4.484 4.170 -0.000 0.000 0.289 146 I C -0.885 175.225 176.117 -0.012 0.000 0.994 146 I CA -0.451 60.792 61.300 -0.094 0.000 1.158 146 I CB 0.844 38.686 38.000 -0.263 0.000 1.315 146 I HN 0.341 nan 8.210 nan 0.000 0.451 147 F N 3.332 123.344 119.950 0.102 0.000 2.538 147 F HA 0.769 5.296 4.527 -0.000 0.000 0.325 147 F C 0.769 176.775 175.800 0.343 0.000 1.066 147 F CA -0.724 57.417 58.000 0.235 0.000 0.946 147 F CB 1.945 41.119 39.000 0.290 0.000 1.199 147 F HN 0.347 nan 8.300 nan 0.000 0.473 148 G N -0.428 108.656 108.800 0.473 0.000 2.511 148 G HA2 0.586 4.546 3.960 -0.000 0.000 0.318 148 G HA3 0.586 4.546 3.960 -0.000 0.000 0.318 148 G C -2.020 172.802 174.900 -0.130 0.000 1.210 148 G CA -0.820 44.408 45.100 0.213 0.000 0.969 148 G HN 0.892 nan 8.290 nan 0.000 0.484 149 C N 0.366 119.348 119.300 -0.530 0.000 3.006 149 C HA 0.560 5.020 4.460 -0.000 0.000 0.359 149 C C 0.438 175.097 174.990 -0.551 0.000 1.103 149 C CA -0.715 57.804 59.018 -0.831 0.000 1.286 149 C CB 0.538 27.219 27.740 -1.765 0.000 1.694 149 C HN 0.921 nan 8.230 nan 0.000 0.511 150 H N 1.119 120.046 119.070 -0.239 0.000 2.551 150 H HA 0.157 4.713 4.556 -0.000 0.000 0.266 150 H C 0.036 175.295 175.328 -0.115 0.000 0.964 150 H CA 0.651 56.619 56.048 -0.133 0.000 1.180 150 H CB 0.293 30.008 29.762 -0.078 0.000 1.408 150 H HN 0.646 nan 8.280 nan 0.000 0.563 151 D N 1.910 122.277 120.400 -0.054 0.000 2.373 151 D HA 0.089 4.729 4.640 -0.000 0.000 0.227 151 D C -1.608 174.661 176.300 -0.052 0.000 1.091 151 D CA -2.253 51.748 54.000 0.002 0.000 0.840 151 D CB 1.915 42.776 40.800 0.101 0.000 1.060 151 D HN 0.049 nan 8.370 nan 0.000 0.502 152 P HA -0.083 nan 4.420 nan 0.000 0.228 152 P C 0.264 177.556 177.300 -0.013 0.000 1.151 152 P CA 0.762 63.853 63.100 -0.016 0.000 0.770 152 P CB 0.422 32.128 31.700 0.010 0.000 0.786 153 E N -0.449 119.757 120.200 0.010 0.000 2.479 153 E HA 0.244 4.594 4.350 -0.000 0.000 0.193 153 E C 0.822 177.345 176.600 -0.127 0.000 1.049 153 E CA -0.417 55.991 56.400 0.014 0.000 0.870 153 E CB 0.077 29.842 29.700 0.108 0.000 0.944 153 E HN 0.190 nan 8.360 nan 0.000 0.492 154 A N 3.397 126.055 122.820 -0.269 0.000 2.483 154 A HA 0.180 4.500 4.320 -0.000 0.000 0.238 154 A C -1.955 175.308 177.584 -0.535 0.000 1.070 154 A CA -1.127 50.433 52.037 -0.796 0.000 0.770 154 A CB -0.182 18.461 19.000 -0.595 0.000 1.008 154 A HN -0.052 nan 8.150 nan 0.000 0.497 155 P HA 0.076 nan 4.420 nan 0.000 0.270 155 P C 0.269 177.568 177.300 -0.001 0.000 1.227 155 P CA 0.055 62.973 63.100 -0.303 0.000 0.788 155 P CB 0.186 31.663 31.700 -0.371 0.000 0.926 156 S N 0.578 116.270 115.700 -0.014 0.000 2.569 156 S HA -0.063 4.407 4.470 -0.000 0.000 0.274 156 S C 1.343 175.777 174.600 -0.277 0.000 1.353 156 S CA -0.520 57.651 58.200 -0.049 0.000 1.023 156 S CB -0.203 62.947 63.200 -0.083 0.000 0.876 156 S HN 0.428 nan 8.310 nan 0.000 0.540 157 L N 1.719 122.464 121.223 -0.796 0.000 2.042 157 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 157 L C 2.697 179.229 176.870 -0.564 0.000 1.076 157 L CA 2.483 56.602 54.840 -1.201 0.000 0.749 157 L CB -1.425 39.820 42.059 -1.356 0.000 0.893 157 L HN 1.011 nan 8.230 nan 0.000 0.432 158 E N -1.482 118.504 120.200 -0.358 0.000 2.070 158 E HA -0.296 4.054 4.350 -0.000 0.000 0.197 158 E C 1.448 177.949 176.600 -0.166 0.000 1.004 158 E CA 1.814 58.083 56.400 -0.218 0.000 0.805 158 E CB -0.632 29.022 29.700 -0.077 0.000 0.744 158 E HN 0.511 nan 8.360 nan 0.000 0.451 159 D N -0.370 119.958 120.400 -0.120 0.000 2.234 159 D HA -0.088 4.551 4.640 -0.000 0.000 0.205 159 D C 1.642 177.925 176.300 -0.027 0.000 0.962 159 D CA 0.687 54.661 54.000 -0.043 0.000 0.855 159 D CB -0.295 40.488 40.800 -0.028 0.000 0.951 159 D HN 0.311 nan 8.370 nan 0.000 0.500 160 Y N 1.323 121.463 120.300 -0.266 0.000 2.200 160 Y HA -0.087 4.463 4.550 -0.000 0.000 0.290 160 Y C 2.042 177.913 175.900 -0.048 0.000 1.137 160 Y CA 1.220 59.118 58.100 -0.337 0.000 1.163 160 Y CB -0.223 38.127 38.460 -0.183 0.000 0.988 160 Y HN -0.114 nan 8.280 nan 0.000 0.518 161 L N -0.560 120.579 121.223 -0.140 0.000 2.027 161 L HA 0.016 4.356 4.340 -0.000 0.000 0.206 161 L C 2.092 178.965 176.870 0.005 0.000 1.074 161 L CA 0.876 55.601 54.840 -0.192 0.000 0.745 161 L CB -1.336 40.469 42.059 -0.424 0.000 0.898 161 L HN 0.525 nan 8.230 nan 0.000 0.433 162 G N 1.112 109.898 108.800 -0.023 0.000 2.583 162 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.292 162 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.292 162 G C 0.787 175.720 174.900 0.055 0.000 1.203 162 G CA 0.543 45.666 45.100 0.038 0.000 0.987 162 G HN 0.552 nan 8.290 nan 0.000 0.554 163 E N 0.128 120.376 120.200 0.079 0.000 2.409 163 E HA -0.015 4.335 4.350 -0.000 0.000 0.198 163 E C 2.136 178.876 176.600 0.233 0.000 1.024 163 E CA 1.365 57.836 56.400 0.119 0.000 0.861 163 E CB -0.113 29.653 29.700 0.111 0.000 0.788 163 E HN 0.474 nan 8.360 nan 0.000 0.521 164 F N 2.497 122.511 119.950 0.107 0.000 2.333 164 F HA -0.023 4.503 4.527 -0.000 0.000 0.300 164 F C 2.134 177.987 175.800 0.089 0.000 1.083 164 F CA 0.981 59.088 58.000 0.179 0.000 1.395 164 F CB -0.013 39.024 39.000 0.062 0.000 1.056 164 F HN -0.121 nan 8.300 nan 0.000 0.529 165 R N -1.366 119.106 120.500 -0.047 0.000 2.127 165 R HA -0.269 4.071 4.340 -0.000 0.000 0.238 165 R C 2.099 178.331 176.300 -0.113 0.000 1.134 165 R CA 1.791 57.825 56.100 -0.111 0.000 0.975 165 R CB -1.027 29.245 30.300 -0.047 0.000 0.865 165 R HN 0.441 nan 8.270 nan 0.000 0.447 166 Y N 0.537 120.691 120.300 -0.243 0.000 2.151 166 Y HA -0.354 4.196 4.550 -0.000 0.000 0.284 166 Y C 1.618 177.192 175.900 -0.544 0.000 1.166 166 Y CA 1.713 59.582 58.100 -0.386 0.000 1.163 166 Y CB -0.295 37.855 38.460 -0.518 0.000 0.974 166 Y HN 0.015 nan 8.280 nan 0.000 0.511 167 Y N -0.608 119.527 120.300 -0.275 0.000 2.176 167 Y HA -0.137 4.413 4.550 -0.000 0.000 0.291 167 Y C 2.423 178.024 175.900 -0.499 0.000 1.122 167 Y CA 1.406 59.225 58.100 -0.469 0.000 1.128 167 Y CB -0.821 37.202 38.460 -0.728 0.000 1.005 167 Y HN 0.023 nan 8.280 nan 0.000 0.509 168 L N -0.058 120.851 121.223 -0.524 0.000 2.127 168 L HA -0.255 4.084 4.340 -0.000 0.000 0.211 168 L C 1.665 178.302 176.870 -0.388 0.000 1.089 168 L CA 1.307 55.778 54.840 -0.614 0.000 0.757 168 L CB -0.530 41.139 42.059 -0.651 0.000 0.899 168 L HN 0.225 nan 8.230 nan 0.000 0.434 169 D N -0.602 119.603 120.400 -0.324 0.000 2.182 169 D HA -0.150 4.489 4.640 -0.000 0.000 0.201 169 D C 2.157 178.017 176.300 -0.733 0.000 0.986 169 D CA 1.464 55.228 54.000 -0.392 0.000 0.847 169 D CB -0.244 40.321 40.800 -0.391 0.000 0.942 169 D HN 0.268 nan 8.370 nan 0.000 0.467 170 T N 0.714 114.802 114.554 -0.777 0.000 2.759 170 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 170 T C 2.112 176.668 174.700 -0.240 0.000 1.042 170 T CA 1.404 63.134 62.100 -0.617 0.000 1.140 170 T CB -0.138 68.574 68.868 -0.261 0.000 0.864 170 T HN 0.439 nan 8.240 nan 0.000 0.455 171 I N -4.532 115.870 120.570 -0.279 0.000 3.883 171 I HA 0.293 4.462 4.170 -0.000 0.000 0.305 171 I C 1.459 177.682 176.117 0.176 0.000 1.247 171 I CA -0.120 61.086 61.300 -0.156 0.000 1.350 171 I CB 0.025 37.544 38.000 -0.803 0.000 1.194 171 I HN 0.067 nan 8.210 nan 0.000 0.441 172 W N 2.448 123.659 121.300 -0.148 0.000 3.290 172 W HA 0.307 4.967 4.660 -0.000 0.000 0.287 172 W C 2.062 178.570 176.519 -0.018 0.000 1.288 172 W CA 0.058 57.383 57.345 -0.033 0.000 1.725 172 W CB -0.198 29.250 29.460 -0.020 0.000 1.103 172 W HN 0.396 nan 8.180 nan 0.000 0.670 173 E N -1.298 119.002 120.200 0.166 0.000 2.629 173 E HA 0.273 4.623 4.350 -0.000 0.000 0.197 173 E C 1.778 178.495 176.600 0.196 0.000 0.955 173 E CA 0.959 57.454 56.400 0.158 0.000 1.191 173 E CB 0.004 29.814 29.700 0.185 0.000 1.175 173 E HN -0.055 nan 8.360 nan 0.000 0.501 174 G N 1.131 110.035 108.800 0.173 0.000 2.583 174 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.292 174 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.292 174 G C 0.969 175.939 174.900 0.115 0.000 1.203 174 G CA 0.859 46.040 45.100 0.134 0.000 0.987 174 G HN 0.778 nan 8.290 nan 0.000 0.554 175 A N -0.209 122.615 122.820 0.007 0.000 2.209 175 A HA 0.491 4.811 4.320 -0.000 0.000 0.212 175 A C 2.477 180.075 177.584 0.023 0.000 1.158 175 A CA 2.420 54.436 52.037 -0.035 0.000 0.742 175 A CB -0.655 18.294 19.000 -0.086 0.000 0.790 175 A HN 2.837 nan 8.150 nan 0.000 0.472 176 G N -3.171 105.681 108.800 0.086 0.000 2.738 176 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.195 176 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.195 176 G C 1.092 176.045 174.900 0.089 0.000 1.001 176 G CA 0.255 45.398 45.100 0.071 0.000 0.759 176 G HN 1.062 nan 8.290 nan 0.000 0.494 177 G N 0.235 109.115 108.800 0.133 0.000 2.719 177 G HA2 0.526 4.486 3.960 -0.000 0.000 0.211 177 G HA3 0.526 4.486 3.960 -0.000 0.000 0.211 177 G C 1.515 176.481 174.900 0.110 0.000 1.140 177 G CA 1.728 46.902 45.100 0.123 0.000 0.790 177 G HN 1.917 nan 8.290 nan 0.000 0.529 178 G N 0.063 108.959 108.800 0.160 0.000 2.575 178 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.267 178 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.267 178 G C -0.017 174.949 174.900 0.110 0.000 1.264 178 G CA 0.472 45.668 45.100 0.160 0.000 0.935 178 G HN 0.509 nan 8.290 nan 0.000 0.568 179 M N 0.420 120.036 119.600 0.026 0.000 2.691 179 M HA 0.650 5.130 4.480 -0.000 0.000 0.293 179 M C -0.149 175.890 176.300 -0.436 0.000 1.259 179 M CA -0.637 54.587 55.300 -0.127 0.000 0.827 179 M CB 2.635 35.220 32.600 -0.024 0.000 1.753 179 M HN 0.938 nan 8.290 nan 0.000 0.465 180 E N 0.739 120.534 120.200 -0.675 0.000 2.449 180 E HA 0.728 5.078 4.350 -0.000 0.000 0.278 180 E C -1.800 174.172 176.600 -1.046 0.000 0.992 180 E CA -1.020 54.581 56.400 -1.332 0.000 0.807 180 E CB 1.971 31.142 29.700 -0.882 0.000 1.350 180 E HN 0.559 nan 8.360 nan 0.000 0.462 181 L N 1.354 121.882 121.223 -1.160 0.000 2.309 181 L HA 0.482 4.822 4.340 -0.000 0.000 0.282 181 L C -0.520 176.082 176.870 -0.446 0.000 1.036 181 L CA -1.038 53.354 54.840 -0.746 0.000 0.806 181 L CB 1.081 42.593 42.059 -0.911 0.000 1.220 181 L HN 0.403 nan 8.230 nan 0.000 0.429 182 L N 2.352 123.428 121.223 -0.244 0.000 2.313 182 L HA 0.657 4.997 4.340 -0.000 0.000 0.283 182 L C 0.431 177.341 176.870 0.066 0.000 1.013 182 L CA -0.351 54.419 54.840 -0.117 0.000 0.816 182 L CB 1.657 43.644 42.059 -0.121 0.000 1.236 182 L HN 0.686 nan 8.230 nan 0.000 0.419 183 G N 2.593 111.440 108.800 0.078 0.000 2.932 183 G HA2 0.762 4.722 3.960 -0.000 0.000 0.283 183 G HA3 0.762 4.722 3.960 -0.000 0.000 0.283 183 G C -2.609 172.282 174.900 -0.014 0.000 1.336 183 G CA -0.880 44.295 45.100 0.126 0.000 1.056 183 G HN 0.413 nan 8.290 nan 0.000 0.522 184 P HA 0.350 nan 4.420 nan 0.000 0.274 184 P C -2.580 174.573 177.300 -0.244 0.000 1.237 184 P CA -1.040 61.990 63.100 -0.116 0.000 0.793 184 P CB 0.767 32.381 31.700 -0.142 0.000 0.977 185 P HA 0.253 nan 4.420 nan 0.000 0.278 185 P C -0.228 176.787 177.300 -0.476 0.000 1.238 185 P CA -0.276 62.388 63.100 -0.726 0.000 0.794 185 P CB 0.697 31.673 31.700 -1.207 0.000 0.955 186 M N 2.016 121.416 119.600 -0.334 0.000 2.248 186 M HA 0.146 4.626 4.480 -0.000 0.000 0.337 186 M C 0.616 176.744 176.300 -0.287 0.000 1.121 186 M CA 0.939 56.100 55.300 -0.231 0.000 1.155 186 M CB 0.247 32.782 32.600 -0.108 0.000 1.514 186 M HN 0.178 nan 8.290 nan 0.000 0.452 187 K N 1.605 121.867 120.400 -0.230 0.000 2.507 187 K HA 0.534 4.854 4.320 -0.000 0.000 0.251 187 K C -1.349 175.248 176.600 -0.004 0.000 0.943 187 K CA -0.641 55.542 56.287 -0.173 0.000 0.794 187 K CB 2.053 34.349 32.500 -0.340 0.000 1.188 187 K HN 0.779 nan 8.250 nan 0.000 0.428 188 S N 2.293 118.054 115.700 0.102 0.000 2.564 188 S HA 0.546 5.016 4.470 -0.000 0.000 0.274 188 S C -0.708 173.986 174.600 0.157 0.000 1.124 188 S CA -1.048 57.218 58.200 0.110 0.000 0.869 188 S CB 0.982 64.241 63.200 0.098 0.000 1.105 188 S HN 0.422 nan 8.310 nan 0.000 0.472 189 L N 1.977 123.276 121.223 0.126 0.000 2.326 189 L HA 0.619 4.959 4.340 -0.000 0.000 0.278 189 L C -0.931 176.015 176.870 0.126 0.000 1.092 189 L CA -0.872 54.044 54.840 0.127 0.000 0.810 189 L CB 1.215 43.332 42.059 0.096 0.000 1.153 189 L HN 0.633 nan 8.230 nan 0.000 0.439 190 L N 3.136 124.444 121.223 0.142 0.000 2.410 190 L HA 0.297 4.636 4.340 -0.000 0.000 0.270 190 L C -0.413 176.538 176.870 0.135 0.000 0.983 190 L CA -0.040 54.881 54.840 0.134 0.000 0.822 190 L CB 1.969 44.124 42.059 0.160 0.000 1.285 190 L HN 0.513 nan 8.230 nan 0.000 0.409 191 Q N 4.864 124.745 119.800 0.135 0.000 3.027 191 Q HA 0.377 4.717 4.340 -0.000 0.000 0.260 191 Q C -0.683 175.491 176.000 0.290 0.000 1.379 191 Q CA -0.298 55.637 55.803 0.221 0.000 1.038 191 Q CB 0.158 28.992 28.738 0.160 0.000 1.578 191 Q HN 0.716 nan 8.270 nan 0.000 0.571 192 C N -1.603 117.807 119.300 0.183 0.000 3.171 192 C HA 0.512 4.972 4.460 -0.000 0.000 0.308 192 C C -0.097 174.910 174.990 0.030 0.000 1.334 192 C CA -1.374 57.693 59.018 0.081 0.000 1.473 192 C CB 1.388 29.113 27.740 -0.024 0.000 1.866 192 C HN 0.614 nan 8.230 nan 0.000 0.465 193 N N 1.538 120.190 118.700 -0.079 0.000 2.479 193 N HA 0.034 4.774 4.740 -0.000 0.000 0.257 193 N C 1.240 176.679 175.510 -0.117 0.000 1.232 193 N CA 0.220 53.224 53.050 -0.078 0.000 0.920 193 N CB 0.687 39.053 38.487 -0.200 0.000 1.105 193 N HN 1.029 nan 8.380 nan 0.000 0.444 194 W N 4.651 125.959 121.300 0.012 0.000 2.364 194 W HA -0.095 4.565 4.660 -0.000 0.000 0.281 194 W C 0.646 177.111 176.519 -0.090 0.000 1.219 194 W CA 0.360 57.715 57.345 0.015 0.000 1.220 194 W CB -0.447 29.129 29.460 0.194 0.000 1.127 194 W HN 0.519 nan 8.180 nan 0.000 0.556 195 K N 0.885 120.764 120.400 -0.868 0.000 2.288 195 K HA -0.051 4.269 4.320 -0.000 0.000 0.201 195 K C 2.078 178.337 176.600 -0.568 0.000 1.048 195 K CA 1.278 57.093 56.287 -0.785 0.000 0.956 195 K CB -0.033 32.093 32.500 -0.623 0.000 0.746 195 K HN 0.054 nan 8.250 nan 0.000 0.461 196 V N 1.767 121.264 119.914 -0.695 0.000 2.270 196 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 196 V C -0.997 174.809 176.094 -0.480 0.000 1.043 196 V CA 1.583 63.514 62.300 -0.616 0.000 1.014 196 V CB -1.396 30.026 31.823 -0.669 0.000 0.645 196 V HN 0.193 nan 8.190 nan 0.000 0.447 197 P HA -0.080 nan 4.420 nan 0.000 0.217 197 P C 1.711 178.611 177.300 -0.667 0.000 1.151 197 P CA 2.016 64.642 63.100 -0.790 0.000 0.828 197 P CB -0.137 30.542 31.700 -1.702 0.000 0.788 198 A N 1.424 123.827 122.820 -0.696 0.000 1.883 198 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 198 A C 2.321 179.629 177.584 -0.460 0.000 1.186 198 A CA 2.263 54.098 52.037 -0.338 0.000 0.624 198 A CB -1.405 17.491 19.000 -0.173 0.000 0.822 198 A HN 0.414 nan 8.150 nan 0.000 0.444 199 E N -0.424 119.372 120.200 -0.673 0.000 2.152 199 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 199 E C 1.903 178.170 176.600 -0.556 0.000 0.983 199 E CA 1.060 56.979 56.400 -0.802 0.000 0.818 199 E CB -0.561 28.711 29.700 -0.712 0.000 0.758 199 E HN 0.685 nan 8.360 nan 0.000 0.467 200 N N 0.108 118.628 118.700 -0.300 0.000 2.069 200 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 200 N C 1.529 176.980 175.510 -0.098 0.000 1.031 200 N CA 1.362 54.297 53.050 -0.191 0.000 0.852 200 N CB -0.169 38.195 38.487 -0.205 0.000 1.018 200 N HN 0.190 nan 8.380 nan 0.000 0.423 201 F N 1.021 120.940 119.950 -0.050 0.000 2.367 201 F HA 0.144 4.671 4.527 -0.000 0.000 0.298 201 F C 2.271 178.095 175.800 0.040 0.000 1.094 201 F CA 0.156 58.203 58.000 0.079 0.000 1.409 201 F CB -0.199 38.911 39.000 0.183 0.000 1.064 201 F HN 0.028 nan 8.300 nan 0.000 0.528 202 I N -1.001 119.615 120.570 0.077 0.000 2.546 202 I HA -0.083 4.086 4.170 -0.000 0.000 0.255 202 I C 1.873 178.031 176.117 0.068 0.000 1.163 202 I CA 1.515 62.839 61.300 0.040 0.000 1.457 202 I CB -0.074 37.865 38.000 -0.101 0.000 1.092 202 I HN 0.190 nan 8.210 nan 0.000 0.434 203 G N -1.248 107.573 108.800 0.034 0.000 3.934 203 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.212 203 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.212 203 G C -0.180 174.926 174.900 0.344 0.000 1.126 203 G CA -0.209 45.005 45.100 0.189 0.000 0.877 203 G HN 0.146 nan 8.290 nan 0.000 0.556 204 D N 1.573 122.150 120.400 0.295 0.000 2.741 204 D HA 0.312 4.952 4.640 -0.000 0.000 0.233 204 D C 1.804 178.382 176.300 0.464 0.000 1.160 204 D CA 0.158 54.405 54.000 0.413 0.000 1.003 204 D CB 0.285 41.254 40.800 0.281 0.000 1.064 204 D HN 0.111 nan 8.370 nan 0.000 0.503 205 G N 0.779 109.798 108.800 0.365 0.000 2.432 205 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.219 205 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.219 205 G C 1.299 176.339 174.900 0.232 0.000 1.135 205 G CA 0.308 45.627 45.100 0.364 0.000 0.767 205 G HN 0.430 nan 8.290 nan 0.000 0.550 206 Y N 2.398 122.707 120.300 0.014 0.000 2.151 206 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 206 Y C 2.761 178.697 175.900 0.059 0.000 1.166 206 Y CA 1.688 59.751 58.100 -0.062 0.000 1.163 206 Y CB -0.698 37.719 38.460 -0.070 0.000 0.974 206 Y HN 0.620 nan 8.280 nan 0.000 0.511 207 H N -1.511 117.620 119.070 0.101 0.000 2.495 207 H HA -0.020 4.536 4.556 -0.000 0.000 0.287 207 H C 2.072 177.442 175.328 0.071 0.000 1.033 207 H CA 1.380 57.432 56.048 0.007 0.000 1.307 207 H CB -0.877 28.901 29.762 0.026 0.000 1.401 207 H HN 0.269 nan 8.280 nan 0.000 0.555 208 V N 1.501 121.183 119.914 -0.386 0.000 2.295 208 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 208 V C 3.025 179.097 176.094 -0.036 0.000 1.049 208 V CA 2.006 64.136 62.300 -0.284 0.000 1.024 208 V CB -1.100 30.717 31.823 -0.010 0.000 0.648 208 V HN 0.668 nan 8.190 nan 0.000 0.447 209 G N -2.003 106.831 108.800 0.056 0.000 2.534 209 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.217 209 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.217 209 G C 1.390 176.356 174.900 0.110 0.000 1.128 209 G CA 0.390 45.558 45.100 0.113 0.000 0.784 209 G HN 0.607 nan 8.290 nan 0.000 0.542 210 W N 0.607 121.834 121.300 -0.123 0.000 2.783 210 W HA 0.001 4.661 4.660 -0.000 0.000 0.287 210 W C 2.167 178.601 176.519 -0.142 0.000 1.085 210 W CA 1.191 58.457 57.345 -0.132 0.000 1.646 210 W CB -0.174 29.170 29.460 -0.194 0.000 1.135 210 W HN 0.152 nan 8.180 nan 0.000 0.548 211 T N 0.131 114.577 114.554 -0.180 0.000 2.746 211 T HA -0.172 4.177 4.350 -0.000 0.000 0.267 211 T C 0.890 175.330 174.700 -0.434 0.000 1.039 211 T CA 1.239 63.127 62.100 -0.353 0.000 1.142 211 T CB -0.436 68.244 68.868 -0.313 0.000 0.866 211 T HN 0.120 nan 8.240 nan 0.000 0.444 212 H N 0.046 119.050 119.070 -0.111 0.000 2.524 212 H HA 0.584 5.140 4.556 -0.000 0.000 0.299 212 H C 1.869 177.136 175.328 -0.101 0.000 1.074 212 H CA 0.013 56.003 56.048 -0.097 0.000 1.115 212 H CB -0.315 29.404 29.762 -0.071 0.000 1.522 212 H HN 0.321 nan 8.280 nan 0.000 0.543 213 A N 1.119 123.881 122.820 -0.096 0.000 1.908 213 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 213 A C 2.595 180.142 177.584 -0.061 0.000 1.181 213 A CA 1.646 53.628 52.037 -0.091 0.000 0.627 213 A CB -0.490 18.384 19.000 -0.209 0.000 0.818 213 A HN 0.441 nan 8.150 nan 0.000 0.445 214 A N -0.186 122.584 122.820 -0.082 0.000 1.877 214 A HA 0.169 4.489 4.320 -0.000 0.000 0.216 214 A C 2.530 180.103 177.584 -0.019 0.000 1.186 214 A CA 2.131 54.136 52.037 -0.054 0.000 0.620 214 A CB -1.083 17.878 19.000 -0.065 0.000 0.822 214 A HN 1.092 nan 8.150 nan 0.000 0.443 215 A N -0.277 122.543 122.820 0.000 0.000 1.902 215 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 215 A C 2.168 179.758 177.584 0.011 0.000 1.181 215 A CA 1.551 53.589 52.037 0.002 0.000 0.623 215 A CB -0.608 18.387 19.000 -0.009 0.000 0.818 215 A HN 0.480 nan 8.150 nan 0.000 0.443 216 L N 0.345 121.582 121.223 0.025 0.000 2.093 216 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 216 L C 3.035 179.921 176.870 0.027 0.000 1.085 216 L CA 1.486 56.345 54.840 0.033 0.000 0.755 216 L CB -0.536 41.553 42.059 0.050 0.000 0.904 216 L HN 0.613 nan 8.230 nan 0.000 0.435 217 S N -0.519 115.191 115.700 0.015 0.000 2.368 217 S HA -0.299 4.171 4.470 -0.000 0.000 0.224 217 S C 1.943 176.550 174.600 0.012 0.000 1.029 217 S CA 1.342 59.549 58.200 0.012 0.000 0.988 217 S CB -0.441 62.759 63.200 -0.000 0.000 0.838 217 S HN 0.484 nan 8.310 nan 0.000 0.462 218 Q N 1.084 120.888 119.800 0.007 0.000 2.020 218 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 218 Q C 2.159 178.169 176.000 0.016 0.000 0.982 218 Q CA 1.883 57.691 55.803 0.007 0.000 0.838 218 Q CB -0.397 28.342 28.738 0.001 0.000 0.899 218 Q HN 0.687 nan 8.270 nan 0.000 0.423 219 I N 0.268 120.851 120.570 0.022 0.000 2.286 219 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 219 I C 1.461 177.599 176.117 0.036 0.000 1.115 219 I CA 0.852 62.172 61.300 0.034 0.000 1.392 219 I CB -0.698 37.328 38.000 0.044 0.000 1.065 219 I HN 0.590 nan 8.210 nan 0.000 0.418 220 G N -0.067 108.753 108.800 0.032 0.000 2.598 220 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.244 220 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.244 220 G C 0.486 175.409 174.900 0.038 0.000 1.302 220 G CA -0.436 44.684 45.100 0.033 0.000 0.903 220 G HN 1.038 nan 8.290 nan 0.000 0.575 221 G N -1.078 107.744 108.800 0.036 0.000 2.566 221 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.280 221 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.280 221 G C 1.077 175.999 174.900 0.037 0.000 1.225 221 G CA 1.615 46.737 45.100 0.037 0.000 0.966 221 G HN 1.938 nan 8.290 nan 0.000 0.560 222 E N -0.330 119.891 120.200 0.036 0.000 2.008 222 E HA 0.047 4.397 4.350 -0.000 0.000 0.191 222 E C 2.610 179.235 176.600 0.042 0.000 0.986 222 E CA 1.282 57.703 56.400 0.036 0.000 0.807 222 E CB -0.187 29.530 29.700 0.029 0.000 0.766 222 E HN 0.267 nan 8.360 nan 0.000 0.450 223 L N 1.348 122.591 121.223 0.034 0.000 2.447 223 L HA -0.096 4.244 4.340 -0.000 0.000 0.225 223 L C 2.338 179.249 176.870 0.068 0.000 1.148 223 L CA 1.276 56.141 54.840 0.042 0.000 0.808 223 L CB -1.031 41.029 42.059 0.001 0.000 0.928 223 L HN 0.222 nan 8.230 nan 0.000 0.448 224 A N -0.083 122.771 122.820 0.057 0.000 1.948 224 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 224 A C 2.500 180.129 177.584 0.075 0.000 1.177 224 A CA 1.672 53.744 52.037 0.058 0.000 0.636 224 A CB -1.233 17.794 19.000 0.045 0.000 0.815 224 A HN 0.433 nan 8.150 nan 0.000 0.449 225 G N -0.409 108.440 108.800 0.080 0.000 2.485 225 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.221 225 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.221 225 G C 1.241 176.230 174.900 0.148 0.000 1.115 225 G CA 1.225 46.380 45.100 0.092 0.000 0.751 225 G HN 0.398 nan 8.290 nan 0.000 0.567 226 L N 1.270 122.605 121.223 0.188 0.000 2.201 226 L HA 0.234 4.573 4.340 -0.000 0.000 0.212 226 L C 2.216 179.208 176.870 0.204 0.000 1.105 226 L CA 0.213 55.212 54.840 0.266 0.000 0.775 226 L CB -0.904 41.319 42.059 0.272 0.000 0.913 226 L HN 0.221 nan 8.230 nan 0.000 0.440 227 A N -0.227 122.674 122.820 0.136 0.000 2.545 227 A HA 0.385 4.705 4.320 -0.000 0.000 0.253 227 A C 1.559 179.213 177.584 0.116 0.000 1.074 227 A CA 0.708 52.800 52.037 0.092 0.000 0.760 227 A CB -0.735 18.295 19.000 0.050 0.000 1.005 227 A HN 0.702 nan 8.150 nan 0.000 0.506 228 G N 2.248 111.127 108.800 0.132 0.000 2.175 228 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 228 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 228 G C 0.319 175.408 174.900 0.314 0.000 0.982 228 G CA 0.247 45.482 45.100 0.225 0.000 0.641 228 G HN 1.394 nan 8.290 nan 0.000 0.527 229 N N 0.141 119.004 118.700 0.270 0.000 2.666 229 N HA -0.172 4.568 4.740 -0.000 0.000 0.274 229 N C 0.793 176.453 175.510 0.250 0.000 1.043 229 N CA 1.774 54.978 53.050 0.256 0.000 0.782 229 N CB -0.648 37.936 38.487 0.162 0.000 0.912 229 N HN 1.173 nan 8.380 nan 0.000 0.556 230 R N -1.043 119.612 120.500 0.259 0.000 2.539 230 R HA 0.584 4.924 4.340 -0.000 0.000 0.275 230 R C 1.239 177.672 176.300 0.221 0.000 1.077 230 R CA 0.081 56.297 56.100 0.192 0.000 1.097 230 R CB 0.642 31.023 30.300 0.135 0.000 1.018 230 R HN 0.081 nan 8.270 nan 0.000 0.483 231 A N 1.987 124.895 122.820 0.147 0.000 2.066 231 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 231 A C 1.192 178.825 177.584 0.082 0.000 1.157 231 A CA 1.247 53.368 52.037 0.139 0.000 0.670 231 A CB -0.634 18.413 19.000 0.079 0.000 0.804 231 A HN 0.975 nan 8.150 nan 0.000 0.453 232 D N -1.113 119.303 120.400 0.027 0.000 2.378 232 D HA 0.108 4.748 4.640 -0.000 0.000 0.227 232 D C 0.076 176.309 176.300 -0.111 0.000 1.012 232 D CA 0.145 54.129 54.000 -0.027 0.000 0.905 232 D CB -0.280 40.511 40.800 -0.014 0.000 0.895 232 D HN 0.297 nan 8.370 nan 0.000 0.532 233 I N 0.945 121.359 120.570 -0.260 0.000 2.392 233 I HA 0.291 4.461 4.170 -0.000 0.000 0.295 233 I C -2.272 173.486 176.117 -0.598 0.000 0.985 233 I CA -2.976 58.020 61.300 -0.507 0.000 1.221 233 I CB 1.508 38.988 38.000 -0.866 0.000 1.366 233 I HN -0.173 nan 8.210 nan 0.000 0.467 234 P HA 0.273 nan 4.420 nan 0.000 0.245 234 P C 0.296 177.522 177.300 -0.123 0.000 1.740 234 P CA -0.323 62.674 63.100 -0.172 0.000 1.125 234 P CB -0.044 31.616 31.700 -0.066 0.000 1.747 235 F N 1.483 121.462 119.950 0.048 0.000 2.216 235 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 235 F C 1.956 177.824 175.800 0.114 0.000 1.085 235 F CA 1.361 59.411 58.000 0.083 0.000 1.326 235 F CB -0.702 38.260 39.000 -0.064 0.000 1.027 235 F HN 0.205 nan 8.300 nan 0.000 0.497 236 D N -0.938 119.604 120.400 0.237 0.000 2.269 236 D HA -0.146 4.493 4.640 -0.000 0.000 0.208 236 D C 1.044 177.452 176.300 0.181 0.000 0.963 236 D CA 0.875 54.985 54.000 0.185 0.000 0.864 236 D CB -0.751 40.124 40.800 0.126 0.000 0.936 236 D HN 0.224 nan 8.370 nan 0.000 0.505 237 D N -0.432 120.056 120.400 0.146 0.000 2.349 237 D HA 0.042 4.682 4.640 -0.000 0.000 0.224 237 D C 0.980 177.374 176.300 0.157 0.000 1.029 237 D CA 0.163 54.242 54.000 0.132 0.000 0.879 237 D CB 0.599 41.447 40.800 0.080 0.000 0.906 237 D HN 0.198 nan 8.370 nan 0.000 0.528 238 L N -1.195 120.157 121.223 0.214 0.000 3.039 238 L HA 0.390 4.730 4.340 -0.000 0.000 0.269 238 L C 1.055 178.099 176.870 0.291 0.000 1.169 238 L CA -0.011 54.974 54.840 0.241 0.000 0.986 238 L CB 1.026 43.258 42.059 0.289 0.000 1.377 238 L HN -0.058 nan 8.230 nan 0.000 0.575 239 G N -1.280 107.719 108.800 0.333 0.000 2.490 239 G HA2 0.639 4.598 3.960 -0.000 0.000 0.308 239 G HA3 0.639 4.598 3.960 -0.000 0.000 0.308 239 G C -1.948 173.082 174.900 0.217 0.000 1.286 239 G CA -0.439 44.843 45.100 0.304 0.000 0.825 239 G HN -0.134 nan 8.290 nan 0.000 0.479 240 L N -0.755 120.526 121.223 0.096 0.000 2.491 240 L HA 0.696 5.035 4.340 -0.000 0.000 0.254 240 L C -0.768 175.888 176.870 -0.356 0.000 1.048 240 L CA -0.785 53.948 54.840 -0.178 0.000 0.855 240 L CB 2.759 44.558 42.059 -0.433 0.000 1.466 240 L HN 0.652 nan 8.230 nan 0.000 0.409 241 Q N 0.342 119.754 119.800 -0.646 0.000 2.389 241 Q HA 0.680 5.020 4.340 -0.000 0.000 0.277 241 Q C -2.072 173.339 176.000 -0.982 0.000 1.082 241 Q CA -0.549 54.894 55.803 -0.600 0.000 0.810 241 Q CB 2.820 31.429 28.738 -0.215 0.000 1.374 241 Q HN 0.406 nan 8.270 nan 0.000 0.422 242 F N 0.038 119.682 119.950 -0.509 0.000 2.578 242 F HA 0.580 5.106 4.527 -0.000 0.000 0.311 242 F C 0.018 175.682 175.800 -0.228 0.000 1.094 242 F CA -0.595 57.113 58.000 -0.486 0.000 0.923 242 F CB 2.646 41.065 39.000 -0.968 0.000 1.230 242 F HN 0.361 nan 8.300 nan 0.000 0.450 243 T N 0.661 115.252 114.554 0.062 0.000 2.883 243 T HA 0.772 5.122 4.350 -0.000 0.000 0.301 243 T C -0.842 173.943 174.700 0.142 0.000 1.158 243 T CA -0.355 61.805 62.100 0.100 0.000 1.007 243 T CB 1.648 70.593 68.868 0.128 0.000 1.186 243 T HN 0.875 nan 8.240 nan 0.000 0.499 244 T N 0.235 114.788 114.554 -0.001 0.000 2.838 244 T HA 0.491 4.841 4.350 -0.000 0.000 0.292 244 T C 1.013 175.189 174.700 -0.873 0.000 1.113 244 T CA -0.912 61.062 62.100 -0.211 0.000 1.008 244 T CB 1.640 70.494 68.868 -0.023 0.000 1.259 244 T HN 0.459 nan 8.240 nan 0.000 0.520 245 R N 0.135 119.778 120.500 -1.429 0.000 2.105 245 R HA -0.106 4.234 4.340 -0.000 0.000 0.239 245 R C 0.582 175.909 176.300 -1.622 0.000 1.135 245 R CA 1.763 56.583 56.100 -2.132 0.000 0.967 245 R CB -0.780 28.405 30.300 -1.859 0.000 0.861 245 R HN 0.860 nan 8.270 nan 0.000 0.442 246 H N -1.711 116.549 119.070 -1.351 0.000 2.488 246 H HA 0.239 4.795 4.556 -0.000 0.000 0.294 246 H C 0.877 174.989 175.328 -2.026 0.000 1.088 246 H CA 0.276 55.073 56.048 -2.086 0.000 1.086 246 H CB 0.727 29.606 29.762 -1.472 0.000 1.569 246 H HN 0.542 nan 8.280 nan 0.000 0.548 247 G N 0.355 108.446 108.800 -1.182 0.000 2.253 247 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.251 247 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.251 247 G C 0.052 174.796 174.900 -0.261 0.000 0.998 247 G CA -0.234 44.527 45.100 -0.566 0.000 0.621 247 G HN 0.456 nan 8.290 nan 0.000 0.524 248 H N 1.160 120.062 119.070 -0.280 0.000 2.815 248 H HA 0.543 5.098 4.556 -0.000 0.000 0.350 248 H C 0.820 175.880 175.328 -0.447 0.000 1.080 248 H CA 0.874 56.624 56.048 -0.496 0.000 1.433 248 H CB 1.141 30.160 29.762 -1.239 0.000 1.432 248 H HN 0.913 nan 8.280 nan 0.000 0.592 249 G N 0.948 109.657 108.800 -0.152 0.000 2.550 249 G HA2 0.496 4.456 3.960 -0.000 0.000 0.293 249 G HA3 0.496 4.456 3.960 -0.000 0.000 0.293 249 G C -1.859 173.263 174.900 0.371 0.000 1.402 249 G CA -0.853 44.331 45.100 0.141 0.000 0.784 249 G HN 0.539 nan 8.290 nan 0.000 0.482 250 F N -2.065 117.932 119.950 0.078 0.000 2.744 250 F HA 0.821 5.347 4.527 -0.000 0.000 0.311 250 F C -0.166 175.693 175.800 0.099 0.000 1.144 250 F CA -1.032 57.008 58.000 0.067 0.000 0.938 250 F CB 1.006 40.010 39.000 0.006 0.000 1.292 250 F HN 0.990 nan 8.300 nan 0.000 0.444 251 G N 0.335 109.214 108.800 0.132 0.000 2.454 251 G HA2 0.644 4.603 3.960 -0.000 0.000 0.329 251 G HA3 0.644 4.603 3.960 -0.000 0.000 0.329 251 G C -2.006 172.990 174.900 0.161 0.000 1.177 251 G CA -1.181 43.951 45.100 0.054 0.000 0.951 251 G HN 1.199 nan 8.290 nan 0.000 0.485 252 V N 1.856 121.829 119.914 0.098 0.000 2.638 252 V HA 0.615 4.734 4.120 -0.000 0.000 0.306 252 V C -0.771 175.366 176.094 0.072 0.000 1.052 252 V CA -0.949 61.432 62.300 0.136 0.000 0.885 252 V CB 1.501 33.366 31.823 0.069 0.000 0.999 252 V HN 0.589 nan 8.190 nan 0.000 0.424 253 I N 5.959 126.524 120.570 -0.008 0.000 2.312 253 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 253 I C -0.168 175.987 176.117 0.063 0.000 1.008 253 I CA -0.639 60.554 61.300 -0.178 0.000 1.226 253 I CB 1.257 39.010 38.000 -0.413 0.000 1.371 253 I HN 0.525 nan 8.210 nan 0.000 0.468 254 D N 5.464 125.925 120.400 0.101 0.000 2.443 254 D HA -0.004 4.636 4.640 -0.000 0.000 0.239 254 D C 0.500 176.869 176.300 0.115 0.000 1.136 254 D CA 0.590 54.675 54.000 0.142 0.000 0.879 254 D CB 0.393 41.282 40.800 0.147 0.000 1.195 254 D HN 0.590 nan 8.370 nan 0.000 0.443 255 N N 0.339 119.112 118.700 0.123 0.000 2.725 255 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 255 N C -0.167 175.376 175.510 0.055 0.000 1.103 255 N CA 0.676 53.775 53.050 0.081 0.000 0.707 255 N CB -0.619 37.910 38.487 0.071 0.000 1.043 255 N HN 0.439 nan 8.380 nan 0.000 0.553 256 A N -1.083 121.783 122.820 0.078 0.000 2.609 256 A HA 0.729 5.048 4.320 -0.000 0.000 0.286 256 A C 1.718 179.360 177.584 0.095 0.000 1.138 256 A CA 0.457 52.532 52.037 0.064 0.000 0.960 256 A CB 0.244 19.272 19.000 0.046 0.000 1.208 256 A HN 0.419 nan 8.150 nan 0.000 0.541 257 A N 0.428 123.267 122.820 0.031 0.000 1.892 257 A HA 0.100 4.420 4.320 -0.000 0.000 0.218 257 A C 2.019 179.564 177.584 -0.065 0.000 1.188 257 A CA 1.984 53.989 52.037 -0.052 0.000 0.631 257 A CB -0.556 18.251 19.000 -0.323 0.000 0.822 257 A HN 1.330 nan 8.150 nan 0.000 0.447 258 A N -0.652 122.057 122.820 -0.185 0.000 2.415 258 A HA 0.463 4.783 4.320 -0.000 0.000 0.248 258 A C 1.824 179.394 177.584 -0.023 0.000 1.299 258 A CA 0.866 52.803 52.037 -0.166 0.000 0.899 258 A CB -0.953 17.904 19.000 -0.239 0.000 0.997 258 A HN 0.673 nan 8.150 nan 0.000 0.506 259 G N -0.026 108.790 108.800 0.026 0.000 2.448 259 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.219 259 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.219 259 G C 1.185 176.135 174.900 0.082 0.000 1.127 259 G CA 0.939 46.062 45.100 0.039 0.000 0.766 259 G HN 0.500 nan 8.290 nan 0.000 0.552 260 L N -0.306 121.005 121.223 0.147 0.000 2.640 260 L HA 0.253 4.593 4.340 -0.000 0.000 0.230 260 L C 0.446 177.518 176.870 0.338 0.000 1.123 260 L CA -0.276 54.696 54.840 0.219 0.000 0.900 260 L CB 0.022 42.240 42.059 0.265 0.000 1.146 260 L HN 0.228 nan 8.230 nan 0.000 0.484 261 H N 0.316 119.471 119.070 0.141 0.000 2.580 261 H HA 0.165 4.721 4.556 -0.000 0.000 0.322 261 H C 0.624 176.010 175.328 0.096 0.000 1.082 261 H CA -0.851 55.275 56.048 0.130 0.000 1.383 261 H CB 2.279 32.150 29.762 0.182 0.000 1.450 261 H HN -0.028 nan 8.280 nan 0.000 0.505 262 I N 1.842 122.510 120.570 0.163 0.000 2.339 262 I HA -0.075 4.094 4.170 -0.000 0.000 0.245 262 I C 0.697 176.876 176.117 0.102 0.000 1.096 262 I CA 1.137 62.500 61.300 0.105 0.000 1.408 262 I CB -0.323 37.713 38.000 0.060 0.000 1.092 262 I HN 0.417 nan 8.210 nan 0.000 0.423 263 K N 2.296 122.750 120.400 0.090 0.000 2.267 263 K HA 0.301 4.621 4.320 -0.000 0.000 0.282 263 K C 0.313 177.004 176.600 0.153 0.000 1.078 263 K CA -0.126 56.214 56.287 0.089 0.000 0.903 263 K CB 0.650 33.178 32.500 0.047 0.000 1.111 263 K HN 0.284 nan 8.250 nan 0.000 0.475 264 R N 1.491 122.094 120.500 0.172 0.000 2.563 264 R HA 0.127 4.467 4.340 -0.000 0.000 0.443 264 R C 0.289 176.707 176.300 0.197 0.000 0.956 264 R CA -0.372 55.878 56.100 0.250 0.000 1.141 264 R CB -0.003 30.456 30.300 0.266 0.000 1.553 264 R HN 0.396 nan 8.270 nan 0.000 0.577 265 E N 1.302 121.589 120.200 0.146 0.000 2.051 265 E HA -0.113 4.236 4.350 -0.000 0.000 0.192 265 E C 1.838 178.527 176.600 0.148 0.000 0.991 265 E CA 1.677 58.148 56.400 0.119 0.000 0.799 265 E CB -0.006 29.747 29.700 0.088 0.000 0.748 265 E HN 0.565 nan 8.360 nan 0.000 0.449 266 G N 0.643 109.545 108.800 0.171 0.000 2.402 266 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 266 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 266 G C 1.264 176.357 174.900 0.321 0.000 1.162 266 G CA 0.307 45.528 45.100 0.201 0.000 0.777 266 G HN 0.389 nan 8.290 nan 0.000 0.539 267 W N 1.225 122.572 121.300 0.079 0.000 2.355 267 W HA -0.161 4.499 4.660 -0.000 0.000 0.309 267 W C 2.481 179.065 176.519 0.108 0.000 1.206 267 W CA 1.403 58.789 57.345 0.069 0.000 1.284 267 W CB -0.100 29.378 29.460 0.029 0.000 1.145 267 W HN 0.181 nan 8.180 nan 0.000 0.502 268 T N 0.789 115.394 114.554 0.084 0.000 2.652 268 T HA -0.309 4.041 4.350 -0.000 0.000 0.267 268 T C 1.724 176.430 174.700 0.011 0.000 1.039 268 T CA 2.190 64.249 62.100 -0.068 0.000 1.153 268 T CB -0.457 68.402 68.868 -0.015 0.000 0.863 268 T HN 0.146 nan 8.240 nan 0.000 0.428 269 K N -0.027 120.433 120.400 0.100 0.000 2.103 269 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 269 K C 2.030 178.716 176.600 0.144 0.000 1.048 269 K CA 1.286 57.638 56.287 0.107 0.000 0.930 269 K CB -0.362 32.211 32.500 0.121 0.000 0.716 269 K HN 0.314 nan 8.250 nan 0.000 0.444 270 F N 1.368 121.375 119.950 0.094 0.000 2.102 270 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 270 F C 1.601 177.466 175.800 0.109 0.000 1.105 270 F CA 1.442 59.529 58.000 0.145 0.000 1.239 270 F CB -0.115 39.057 39.000 0.287 0.000 0.991 270 F HN -0.028 nan 8.300 nan 0.000 0.474 271 L N -0.031 121.240 121.223 0.080 0.000 2.046 271 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 271 L C 2.410 179.285 176.870 0.007 0.000 1.077 271 L CA 1.621 56.439 54.840 -0.037 0.000 0.747 271 L CB -0.796 41.080 42.059 -0.306 0.000 0.896 271 L HN 0.172 nan 8.230 nan 0.000 0.432 272 E N 0.078 120.267 120.200 -0.018 0.000 2.085 272 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 272 E C 1.607 178.195 176.600 -0.020 0.000 0.994 272 E CA 1.457 57.854 56.400 -0.005 0.000 0.801 272 E CB -0.074 29.627 29.700 0.001 0.000 0.743 272 E HN 0.481 nan 8.360 nan 0.000 0.453 273 D N -0.610 119.755 120.400 -0.058 0.000 2.277 273 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 273 D C 1.838 178.053 176.300 -0.142 0.000 0.962 273 D CA 1.373 55.319 54.000 -0.089 0.000 0.865 273 D CB 0.039 40.785 40.800 -0.090 0.000 0.939 273 D HN 0.277 nan 8.370 nan 0.000 0.510 274 T N -2.082 112.361 114.554 -0.185 0.000 3.001 274 T HA 0.061 4.411 4.350 -0.000 0.000 0.251 274 T C 1.768 176.388 174.700 -0.133 0.000 1.040 274 T CA -0.353 61.628 62.100 -0.199 0.000 0.985 274 T CB 0.162 68.823 68.868 -0.346 0.000 1.011 274 T HN 0.161 nan 8.240 nan 0.000 0.509 275 R N 1.676 122.174 120.500 -0.004 0.000 2.096 275 R HA 0.087 4.426 4.340 -0.000 0.000 0.235 275 R C 2.546 178.811 176.300 -0.057 0.000 1.127 275 R CA 1.588 57.696 56.100 0.014 0.000 0.968 275 R CB -1.362 29.025 30.300 0.145 0.000 0.861 275 R HN 0.356 nan 8.270 nan 0.000 0.440 276 G N 1.186 109.957 108.800 -0.048 0.000 2.422 276 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 276 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 276 G C 1.389 176.243 174.900 -0.076 0.000 1.146 276 G CA 0.852 45.924 45.100 -0.047 0.000 0.769 276 G HN 0.414 nan 8.290 nan 0.000 0.547 277 E N 0.284 120.421 120.200 -0.107 0.000 2.072 277 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 277 E C 2.634 179.144 176.600 -0.150 0.000 0.985 277 E CA 0.767 57.092 56.400 -0.124 0.000 0.801 277 E CB -0.357 29.271 29.700 -0.120 0.000 0.750 277 E HN 0.187 nan 8.360 nan 0.000 0.452 278 V N 1.000 120.794 119.914 -0.199 0.000 2.332 278 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 278 V C 2.611 178.678 176.094 -0.046 0.000 1.055 278 V CA 2.173 64.384 62.300 -0.149 0.000 1.038 278 V CB -0.600 30.957 31.823 -0.443 0.000 0.651 278 V HN 0.285 nan 8.190 nan 0.000 0.450 279 R N -0.048 120.422 120.500 -0.051 0.000 2.091 279 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 279 R C 2.558 178.832 176.300 -0.043 0.000 1.136 279 R CA 2.083 58.176 56.100 -0.012 0.000 0.959 279 R CB -0.248 30.051 30.300 -0.002 0.000 0.856 279 R HN 0.458 nan 8.270 nan 0.000 0.437 280 R N 0.659 121.110 120.500 -0.082 0.000 2.066 280 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 280 R C 2.012 178.207 176.300 -0.176 0.000 1.131 280 R CA 1.885 57.921 56.100 -0.106 0.000 0.955 280 R CB 0.021 30.257 30.300 -0.106 0.000 0.851 280 R HN 0.149 nan 8.270 nan 0.000 0.432 281 K N -1.018 119.211 120.400 -0.285 0.000 2.062 281 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 281 K C 1.290 177.480 176.600 -0.683 0.000 1.051 281 K CA 1.257 57.198 56.287 -0.577 0.000 0.941 281 K CB 0.104 32.066 32.500 -0.897 0.000 0.719 281 K HN 0.173 nan 8.250 nan 0.000 0.440 282 F N -0.263 119.624 119.950 -0.105 0.000 2.706 282 F HA 0.307 4.833 4.527 -0.000 0.000 0.313 282 F C 0.655 176.401 175.800 -0.090 0.000 1.096 282 F CA -0.037 57.886 58.000 -0.127 0.000 1.219 282 F CB 1.031 39.925 39.000 -0.177 0.000 1.051 282 F HN 0.087 nan 8.300 nan 0.000 0.568 283 G N 1.287 110.126 108.800 0.065 0.000 2.712 283 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.686 283 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.686 283 G C -2.138 172.808 174.900 0.077 0.000 1.321 283 G CA -0.731 44.402 45.100 0.055 0.000 0.813 283 G HN -0.053 nan 8.290 nan 0.000 0.599 284 P HA -0.079 nan 4.420 nan 0.000 0.218 284 P C 1.772 179.148 177.300 0.126 0.000 1.148 284 P CA 1.845 64.997 63.100 0.086 0.000 0.822 284 P CB 0.012 31.752 31.700 0.066 0.000 0.784 285 E N 0.676 120.945 120.200 0.114 0.000 2.153 285 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 285 E C 1.804 178.592 176.600 0.314 0.000 0.988 285 E CA 1.174 57.675 56.400 0.168 0.000 0.811 285 E CB -0.683 28.997 29.700 -0.033 0.000 0.746 285 E HN 0.323 nan 8.360 nan 0.000 0.466 286 R N 0.260 120.889 120.500 0.216 0.000 2.237 286 R HA 0.095 4.435 4.340 -0.000 0.000 0.195 286 R C 2.305 178.726 176.300 0.202 0.000 0.956 286 R CA 0.486 56.693 56.100 0.177 0.000 1.029 286 R CB 0.084 30.375 30.300 -0.016 0.000 0.972 286 R HN 0.246 nan 8.270 nan 0.000 0.493 287 E N 1.750 122.060 120.200 0.184 0.000 2.118 287 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 287 E C 1.985 178.748 176.600 0.272 0.000 0.992 287 E CA 1.149 57.672 56.400 0.205 0.000 0.804 287 E CB 0.092 29.875 29.700 0.139 0.000 0.741 287 E HN 0.156 nan 8.360 nan 0.000 0.458 288 R N 0.444 121.094 120.500 0.250 0.000 2.083 288 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 288 R C 2.480 178.965 176.300 0.308 0.000 1.137 288 R CA 1.605 57.861 56.100 0.261 0.000 0.951 288 R CB -0.287 30.174 30.300 0.269 0.000 0.851 288 R HN 0.253 nan 8.270 nan 0.000 0.434 289 L N -0.612 120.813 121.223 0.337 0.000 2.093 289 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 289 L C 2.429 179.641 176.870 0.570 0.000 1.085 289 L CA 1.127 56.223 54.840 0.427 0.000 0.755 289 L CB -0.705 41.565 42.059 0.352 0.000 0.904 289 L HN 0.251 nan 8.230 nan 0.000 0.435 290 Y N 1.035 121.503 120.300 0.280 0.000 2.256 290 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 290 Y C 2.064 178.150 175.900 0.311 0.000 1.155 290 Y CA 1.440 59.661 58.100 0.203 0.000 1.203 290 Y CB -0.067 38.468 38.460 0.126 0.000 0.980 290 Y HN 0.067 nan 8.280 nan 0.000 0.530 291 L N -0.670 120.715 121.223 0.271 0.000 2.607 291 L HA 0.271 4.610 4.340 -0.000 0.000 0.228 291 L C 1.362 178.342 176.870 0.183 0.000 1.123 291 L CA 0.010 54.926 54.840 0.128 0.000 0.890 291 L CB -0.410 41.730 42.059 0.134 0.000 1.103 291 L HN 0.136 nan 8.230 nan 0.000 0.468 292 G N -1.699 107.313 108.800 0.353 0.000 2.504 292 G HA2 0.127 4.087 3.960 -0.000 0.000 0.288 292 G HA3 0.127 4.087 3.960 -0.000 0.000 0.288 292 G C -1.032 174.177 174.900 0.515 0.000 1.182 292 G CA -0.310 45.024 45.100 0.389 0.000 0.894 292 G HN 0.062 nan 8.290 nan 0.000 0.521 293 H N 0.258 119.527 119.070 0.332 0.000 2.604 293 H HA 0.229 4.784 4.556 -0.000 0.000 0.306 293 H C -1.021 174.642 175.328 0.558 0.000 1.075 293 H CA -0.370 55.889 56.048 0.352 0.000 1.357 293 H CB 0.621 30.470 29.762 0.143 0.000 1.426 293 H HN 0.325 nan 8.280 nan 0.000 0.470 294 W N 4.579 125.903 121.300 0.040 0.000 2.469 294 W HA 0.233 4.893 4.660 -0.000 0.000 0.320 294 W C 0.199 176.785 176.519 0.113 0.000 1.086 294 W CA -1.057 56.421 57.345 0.222 0.000 1.211 294 W CB 0.622 30.217 29.460 0.224 0.000 1.298 294 W HN 0.531 nan 8.180 nan 0.000 0.525 295 N N 2.258 121.234 118.700 0.460 0.000 2.446 295 N HA 0.474 5.214 4.740 -0.000 0.000 0.265 295 N C -1.327 174.354 175.510 0.285 0.000 0.975 295 N CA -0.303 52.947 53.050 0.333 0.000 0.928 295 N CB 1.872 40.536 38.487 0.295 0.000 1.160 295 N HN 0.378 nan 8.380 nan 0.000 0.495 296 C N 1.683 121.027 119.300 0.073 0.000 2.547 296 C HA 0.690 5.150 4.460 -0.000 0.000 0.313 296 C C -0.653 174.293 174.990 -0.073 0.000 1.191 296 C CA -0.100 58.868 59.018 -0.084 0.000 1.474 296 C CB 1.055 28.386 27.740 -0.681 0.000 2.081 296 C HN 0.791 nan 8.230 nan 0.000 0.476 297 S N 4.672 120.413 115.700 0.069 0.000 2.502 297 S HA 0.627 5.097 4.470 -0.000 0.000 0.304 297 S C -0.753 173.954 174.600 0.179 0.000 1.097 297 S CA -0.341 57.944 58.200 0.142 0.000 1.045 297 S CB 1.146 64.465 63.200 0.200 0.000 1.019 297 S HN 0.672 nan 8.310 nan 0.000 0.481 298 I N 3.154 123.884 120.570 0.266 0.000 2.325 298 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 298 I C -0.178 176.288 176.117 0.581 0.000 1.019 298 I CA -0.514 61.014 61.300 0.380 0.000 1.302 298 I CB 0.479 38.721 38.000 0.404 0.000 1.401 298 I HN 0.563 nan 8.210 nan 0.000 0.485 299 F N 10.154 130.484 119.950 0.634 0.000 2.572 299 F HA 0.134 4.661 4.527 -0.000 0.000 0.370 299 F C -1.383 174.774 175.800 0.596 0.000 1.103 299 F CA -1.087 57.229 58.000 0.527 0.000 1.286 299 F CB 0.772 39.919 39.000 0.246 0.000 1.105 299 F HN 0.378 nan 8.300 nan 0.000 0.583 300 P HA -0.066 nan 4.420 nan 0.000 0.218 300 P C -0.189 177.240 177.300 0.214 0.000 1.151 300 P CA 1.108 63.879 63.100 -0.550 0.000 0.850 300 P CB 0.194 31.341 31.700 -0.922 0.000 0.801 301 N N -1.209 117.646 118.700 0.258 0.000 2.451 301 N HA 0.070 4.810 4.740 -0.000 0.000 0.271 301 N C -1.043 174.621 175.510 0.258 0.000 1.410 301 N CA -0.437 52.877 53.050 0.440 0.000 0.884 301 N CB -0.912 37.785 38.487 0.351 0.000 1.332 301 N HN -0.007 nan 8.380 nan 0.000 0.498 302 C N 0.578 119.992 119.300 0.190 0.000 2.382 302 C HA 0.859 5.319 4.460 -0.000 0.000 0.327 302 C C -0.352 174.630 174.990 -0.013 0.000 1.250 302 C CA 0.164 59.146 59.018 -0.060 0.000 1.707 302 C CB 0.506 28.260 27.740 0.024 0.000 2.272 302 C HN 0.450 nan 8.230 nan 0.000 0.506 303 S N 3.215 118.747 115.700 -0.280 0.000 2.595 303 S HA 0.924 5.394 4.470 -0.000 0.000 0.281 303 S C -1.122 173.339 174.600 -0.231 0.000 1.117 303 S CA -0.419 57.688 58.200 -0.157 0.000 0.873 303 S CB 1.574 64.741 63.200 -0.054 0.000 1.108 303 S HN 0.917 nan 8.310 nan 0.000 0.477 304 F N -0.792 119.133 119.950 -0.042 0.000 2.668 304 F HA 0.727 5.254 4.527 -0.000 0.000 0.309 304 F C -2.103 173.846 175.800 0.249 0.000 1.117 304 F CA -1.408 56.622 58.000 0.049 0.000 0.951 304 F CB 0.819 39.921 39.000 0.170 0.000 1.323 304 F HN 0.350 nan 8.300 nan 0.000 0.451 305 L N 3.175 124.644 121.223 0.410 0.000 2.276 305 L HA 0.356 4.696 4.340 -0.000 0.000 0.286 305 L C -1.160 175.882 176.870 0.287 0.000 1.024 305 L CA -0.922 54.067 54.840 0.249 0.000 0.826 305 L CB 1.173 43.287 42.059 0.092 0.000 1.211 305 L HN 0.738 nan 8.230 nan 0.000 0.422 306 Y N 3.145 123.535 120.300 0.150 0.000 2.365 306 Y HA 0.531 5.081 4.550 -0.000 0.000 0.340 306 Y C 0.931 176.730 175.900 -0.168 0.000 1.016 306 Y CA 1.021 59.097 58.100 -0.041 0.000 1.196 306 Y CB 1.139 39.343 38.460 -0.426 0.000 1.167 306 Y HN 0.789 nan 8.280 nan 0.000 0.509 307 G N 3.263 111.689 108.800 -0.624 0.000 3.102 307 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.200 307 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.200 307 G C 1.050 175.969 174.900 0.031 0.000 1.685 307 G CA 0.173 45.133 45.100 -0.234 0.000 1.299 307 G HN 0.554 nan 8.290 nan 0.000 0.576 308 T N 1.508 116.127 114.554 0.108 0.000 2.867 308 T HA 0.087 4.436 4.350 -0.000 0.000 0.268 308 T C 1.186 176.042 174.700 0.260 0.000 1.057 308 T CA 1.613 63.897 62.100 0.307 0.000 1.136 308 T CB -0.299 68.831 68.868 0.437 0.000 0.874 308 T HN 0.824 nan 8.240 nan 0.000 0.466 309 N N 0.738 119.497 118.700 0.097 0.000 2.862 309 N HA -0.113 4.627 4.740 -0.000 0.000 0.248 309 N C -0.264 175.320 175.510 0.123 0.000 1.116 309 N CA 0.793 53.867 53.050 0.040 0.000 0.727 309 N CB -1.837 36.546 38.487 -0.172 0.000 1.083 309 N HN 0.438 nan 8.380 nan 0.000 0.555 310 T N -0.500 114.164 114.554 0.184 0.000 2.928 310 T HA 0.683 5.033 4.350 -0.000 0.000 0.284 310 T C -0.929 173.953 174.700 0.303 0.000 1.008 310 T CA -0.369 61.860 62.100 0.215 0.000 1.057 310 T CB 0.629 69.621 68.868 0.208 0.000 1.018 310 T HN 0.177 nan 8.240 nan 0.000 0.493 311 F N 3.098 123.114 119.950 0.110 0.000 2.585 311 F HA 0.600 5.127 4.527 -0.000 0.000 0.319 311 F C -0.895 174.918 175.800 0.021 0.000 1.165 311 F CA -0.739 57.334 58.000 0.123 0.000 0.949 311 F CB 1.347 40.425 39.000 0.130 0.000 1.218 311 F HN 0.486 nan 8.300 nan 0.000 0.453 312 K N 6.691 126.779 120.400 -0.520 0.000 2.371 312 K HA 0.696 5.016 4.320 -0.000 0.000 0.251 312 K C -1.670 174.366 176.600 -0.940 0.000 0.934 312 K CA -0.939 54.912 56.287 -0.726 0.000 0.798 312 K CB 2.865 34.627 32.500 -1.229 0.000 1.204 312 K HN 0.456 nan 8.250 nan 0.000 0.427 313 I N 1.216 121.347 120.570 -0.732 0.000 2.436 313 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 313 I C -1.167 174.469 176.117 -0.801 0.000 1.010 313 I CA -0.424 60.429 61.300 -0.745 0.000 1.098 313 I CB 0.975 38.664 38.000 -0.520 0.000 1.266 313 I HN 0.478 nan 8.210 nan 0.000 0.434 314 W N 5.122 126.269 121.300 -0.254 0.000 2.289 314 W HA 0.404 5.064 4.660 -0.000 0.000 0.342 314 W C -0.039 176.378 176.519 -0.171 0.000 0.958 314 W CA -0.580 56.695 57.345 -0.116 0.000 1.492 314 W CB 0.048 29.555 29.460 0.079 0.000 1.336 314 W HN 0.341 nan 8.180 nan 0.000 0.371 315 H N 4.250 123.340 119.070 0.033 0.000 2.782 315 H HA 0.159 4.715 4.556 -0.000 0.000 0.285 315 H C -1.917 173.312 175.328 -0.165 0.000 1.093 315 H CA -2.181 53.757 56.048 -0.184 0.000 1.410 315 H CB 0.465 29.988 29.762 -0.397 0.000 1.439 315 H HN 0.080 nan 8.280 nan 0.000 0.469 316 P HA 0.120 nan 4.420 nan 0.000 0.271 316 P C -0.159 177.084 177.300 -0.095 0.000 1.218 316 P CA -0.262 62.800 63.100 -0.063 0.000 0.780 316 P CB 1.123 32.710 31.700 -0.188 0.000 0.901 317 R N 1.948 122.409 120.500 -0.066 0.000 2.681 317 R HA 0.516 4.856 4.340 -0.000 0.000 0.277 317 R C 0.470 176.645 176.300 -0.208 0.000 1.563 317 R CA -0.235 55.798 56.100 -0.112 0.000 1.673 317 R CB 0.482 30.733 30.300 -0.082 0.000 1.258 317 R HN 0.890 nan 8.270 nan 0.000 0.650 318 G N 2.040 110.606 108.800 -0.390 0.000 2.760 318 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.246 318 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.246 318 G C -2.061 172.188 174.900 -1.085 0.000 1.359 318 G CA -0.791 43.724 45.100 -0.976 0.000 0.861 318 G HN 0.229 nan 8.290 nan 0.000 0.541 319 P HA 0.057 nan 4.420 nan 0.000 0.236 319 P C 0.647 177.787 177.300 -0.266 0.000 1.177 319 P CA 1.499 64.226 63.100 -0.622 0.000 0.773 319 P CB -0.115 31.184 31.700 -0.668 0.000 0.878 320 H N -1.859 117.028 119.070 -0.306 0.000 2.785 320 H HA 0.416 4.972 4.556 -0.000 0.000 0.268 320 H C 0.226 175.560 175.328 0.009 0.000 1.153 320 H CA -0.404 55.512 56.048 -0.219 0.000 1.111 320 H CB 1.078 30.591 29.762 -0.414 0.000 1.633 320 H HN 0.131 nan 8.280 nan 0.000 0.576 321 E N 1.767 122.005 120.200 0.064 0.000 2.392 321 E HA 0.465 4.815 4.350 -0.000 0.000 0.279 321 E C -1.422 175.227 176.600 0.082 0.000 0.964 321 E CA -0.952 55.505 56.400 0.096 0.000 0.777 321 E CB 2.511 32.252 29.700 0.068 0.000 1.249 321 E HN 0.288 nan 8.360 nan 0.000 0.449 322 I N -1.104 119.538 120.570 0.120 0.000 2.969 322 I HA 0.599 4.769 4.170 -0.000 0.000 0.307 322 I C -1.050 175.159 176.117 0.153 0.000 1.149 322 I CA -0.891 60.498 61.300 0.148 0.000 1.008 322 I CB 2.220 40.365 38.000 0.241 0.000 1.232 322 I HN 0.471 nan 8.210 nan 0.000 0.435 323 E N 3.061 123.355 120.200 0.157 0.000 2.129 323 E HA 0.522 4.872 4.350 -0.000 0.000 0.268 323 E C -1.574 175.220 176.600 0.323 0.000 0.900 323 E CA -0.763 55.779 56.400 0.238 0.000 0.755 323 E CB 1.953 31.784 29.700 0.217 0.000 1.117 323 E HN 0.570 nan 8.360 nan 0.000 0.410 324 V N 5.078 125.204 119.914 0.352 0.000 2.383 324 V HA 0.261 4.381 4.120 -0.000 0.000 0.275 324 V C -0.691 175.636 176.094 0.387 0.000 1.036 324 V CA -0.593 61.888 62.300 0.302 0.000 0.889 324 V CB 0.265 32.277 31.823 0.315 0.000 0.985 324 V HN 0.634 nan 8.190 nan 0.000 0.459 325 W N 2.534 123.765 121.300 -0.115 0.000 2.429 325 W HA 0.644 5.304 4.660 -0.000 0.000 0.314 325 W C 0.158 176.556 176.519 -0.201 0.000 1.062 325 W CA -0.813 56.459 57.345 -0.122 0.000 1.211 325 W CB 1.644 31.096 29.460 -0.013 0.000 1.305 325 W HN 0.405 nan 8.180 nan 0.000 0.476 326 T N 4.130 118.645 114.554 -0.066 0.000 2.809 326 T HA 0.489 4.839 4.350 -0.000 0.000 0.284 326 T C -0.896 173.735 174.700 -0.115 0.000 0.992 326 T CA -0.390 61.691 62.100 -0.032 0.000 0.957 326 T CB 0.757 69.634 68.868 0.015 0.000 0.942 326 T HN 0.081 nan 8.240 nan 0.000 0.439 327 Y N 0.647 121.035 120.300 0.146 0.000 2.654 327 Y HA 0.629 5.178 4.550 -0.000 0.000 0.327 327 Y C 1.030 176.973 175.900 0.072 0.000 1.122 327 Y CA -1.000 57.150 58.100 0.083 0.000 1.227 327 Y CB 1.433 39.935 38.460 0.069 0.000 1.370 327 Y HN 0.407 nan 8.280 nan 0.000 0.528 328 T N 2.233 116.885 114.554 0.162 0.000 2.823 328 T HA 0.480 4.830 4.350 -0.000 0.000 0.279 328 T C -1.076 173.579 174.700 -0.074 0.000 0.998 328 T CA -0.539 61.587 62.100 0.044 0.000 0.994 328 T CB 0.951 69.798 68.868 -0.035 0.000 0.960 328 T HN 0.445 nan 8.240 nan 0.000 0.448 329 I N 4.254 124.776 120.570 -0.080 0.000 2.377 329 I HA 0.684 4.854 4.170 -0.000 0.000 0.293 329 I C -0.735 175.226 176.117 -0.260 0.000 0.987 329 I CA -0.756 60.422 61.300 -0.202 0.000 1.185 329 I CB 0.626 38.568 38.000 -0.097 0.000 1.341 329 I HN 0.487 nan 8.210 nan 0.000 0.455 330 V N 4.548 124.265 119.914 -0.327 0.000 3.007 330 V HA 0.724 4.844 4.120 -0.000 0.000 0.311 330 V C -2.841 173.058 176.094 -0.326 0.000 1.120 330 V CA -2.333 59.733 62.300 -0.390 0.000 0.980 330 V CB 1.430 33.024 31.823 -0.381 0.000 1.033 330 V HN 0.547 nan 8.190 nan 0.000 0.429 331 P HA 0.362 nan 4.420 nan 0.000 0.271 331 P C 0.421 177.590 177.300 -0.218 0.000 1.216 331 P CA -0.071 62.905 63.100 -0.206 0.000 0.771 331 P CB 0.625 32.107 31.700 -0.364 0.000 0.864 332 R N 1.639 122.075 120.500 -0.106 0.000 2.120 332 R HA -0.122 4.217 4.340 -0.000 0.000 0.234 332 R C 0.590 176.864 176.300 -0.044 0.000 1.123 332 R CA 1.422 57.464 56.100 -0.096 0.000 0.975 332 R CB -0.251 30.017 30.300 -0.053 0.000 0.866 332 R HN 0.517 nan 8.270 nan 0.000 0.446 333 D N 0.029 120.460 120.400 0.052 0.000 2.340 333 D HA 0.100 4.740 4.640 -0.000 0.000 0.220 333 D C -0.045 176.346 176.300 0.151 0.000 1.039 333 D CA 0.146 54.242 54.000 0.160 0.000 0.866 333 D CB 0.234 41.227 40.800 0.322 0.000 0.913 333 D HN 0.163 nan 8.370 nan 0.000 0.523 334 A N 0.798 123.530 122.820 -0.147 0.000 2.407 334 A HA 0.114 4.434 4.320 -0.000 0.000 0.248 334 A C 0.310 177.856 177.584 -0.065 0.000 1.082 334 A CA -0.350 51.554 52.037 -0.221 0.000 0.785 334 A CB 0.429 19.130 19.000 -0.499 0.000 1.020 334 A HN -0.083 nan 8.150 nan 0.000 0.489 335 D N 2.542 122.946 120.400 0.007 0.000 2.423 335 D HA 0.125 4.765 4.640 -0.000 0.000 0.238 335 D C -1.413 174.866 176.300 -0.035 0.000 1.142 335 D CA -1.008 52.997 54.000 0.008 0.000 0.884 335 D CB 0.389 41.213 40.800 0.040 0.000 1.199 335 D HN 0.219 nan 8.370 nan 0.000 0.438 336 P HA -0.196 nan 4.420 nan 0.000 0.216 336 P C 0.991 178.261 177.300 -0.050 0.000 1.154 336 P CA 1.892 64.962 63.100 -0.051 0.000 0.865 336 P CB 0.185 31.863 31.700 -0.037 0.000 0.789 337 A N -1.337 121.466 122.820 -0.028 0.000 1.930 337 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 337 A C 2.236 179.803 177.584 -0.028 0.000 1.175 337 A CA 2.191 54.214 52.037 -0.023 0.000 0.627 337 A CB -1.777 17.221 19.000 -0.003 0.000 0.815 337 A HN 0.156 nan 8.150 nan 0.000 0.443 338 T N 0.014 114.553 114.554 -0.025 0.000 2.777 338 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 338 T C 1.919 176.551 174.700 -0.113 0.000 1.040 338 T CA 1.631 63.712 62.100 -0.031 0.000 1.141 338 T CB -0.176 68.688 68.868 -0.006 0.000 0.868 338 T HN 0.533 nan 8.240 nan 0.000 0.444 339 K N 0.993 121.306 120.400 -0.145 0.000 2.063 339 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 339 K C 2.738 179.246 176.600 -0.154 0.000 1.048 339 K CA 1.403 57.576 56.287 -0.190 0.000 0.928 339 K CB -0.220 32.173 32.500 -0.177 0.000 0.713 339 K HN 0.147 nan 8.250 nan 0.000 0.442 340 S N 0.899 116.534 115.700 -0.109 0.000 2.383 340 S HA -0.137 4.333 4.470 -0.000 0.000 0.227 340 S C 1.832 176.379 174.600 -0.088 0.000 1.026 340 S CA 1.212 59.358 58.200 -0.089 0.000 0.981 340 S CB -0.103 63.059 63.200 -0.065 0.000 0.818 340 S HN 0.210 nan 8.310 nan 0.000 0.472 341 M N 1.461 121.015 119.600 -0.077 0.000 2.156 341 M HA 0.133 4.612 4.480 -0.000 0.000 0.264 341 M C 1.648 177.877 176.300 -0.118 0.000 1.067 341 M CA 1.343 56.602 55.300 -0.069 0.000 1.131 341 M CB -0.464 32.125 32.600 -0.018 0.000 1.368 341 M HN 0.230 nan 8.290 nan 0.000 0.416 342 I N -0.448 120.035 120.570 -0.145 0.000 2.208 342 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 342 I C 2.516 178.518 176.117 -0.191 0.000 1.097 342 I CA 1.709 62.891 61.300 -0.198 0.000 1.363 342 I CB -0.581 37.203 38.000 -0.360 0.000 1.051 342 I HN 0.488 nan 8.210 nan 0.000 0.413 343 Q N 1.068 120.774 119.800 -0.157 0.000 2.050 343 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 343 Q C 2.407 178.347 176.000 -0.101 0.000 0.980 343 Q CA 1.591 57.326 55.803 -0.114 0.000 0.840 343 Q CB 0.010 28.687 28.738 -0.102 0.000 0.898 343 Q HN 0.389 nan 8.270 nan 0.000 0.424 344 R N -0.098 120.337 120.500 -0.108 0.000 2.081 344 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 344 R C 2.259 178.483 176.300 -0.125 0.000 1.131 344 R CA 1.468 57.511 56.100 -0.094 0.000 0.960 344 R CB -0.080 30.172 30.300 -0.080 0.000 0.856 344 R HN 0.349 nan 8.270 nan 0.000 0.436 345 E N 0.440 120.501 120.200 -0.232 0.000 2.072 345 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 345 E C 2.034 178.502 176.600 -0.220 0.000 0.985 345 E CA 1.148 57.339 56.400 -0.350 0.000 0.801 345 E CB -0.179 29.009 29.700 -0.853 0.000 0.750 345 E HN 0.316 nan 8.360 nan 0.000 0.452 346 A N 1.363 124.092 122.820 -0.152 0.000 1.908 346 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 346 A C 2.286 179.946 177.584 0.127 0.000 1.181 346 A CA 1.173 53.261 52.037 0.085 0.000 0.627 346 A CB -0.611 18.440 19.000 0.085 0.000 0.818 346 A HN 0.161 nan 8.150 nan 0.000 0.445 347 I N -1.534 119.061 120.570 0.041 0.000 2.406 347 I HA -0.147 4.023 4.170 -0.000 0.000 0.249 347 I C 2.647 178.785 176.117 0.035 0.000 1.122 347 I CA 1.240 62.569 61.300 0.049 0.000 1.431 347 I CB -0.276 37.728 38.000 0.006 0.000 1.087 347 I HN 0.328 nan 8.210 nan 0.000 0.424 348 R N 0.779 121.279 120.500 0.000 0.000 2.148 348 R HA -0.153 4.187 4.340 -0.000 0.000 0.227 348 R C 2.273 178.561 176.300 -0.020 0.000 1.103 348 R CA 2.027 58.118 56.100 -0.015 0.000 0.983 348 R CB -0.094 30.187 30.300 -0.032 0.000 0.874 348 R HN 0.486 nan 8.270 nan 0.000 0.451 349 T N -3.330 111.233 114.554 0.016 0.000 2.983 349 T HA 0.057 4.407 4.350 -0.000 0.000 0.250 349 T C 1.196 175.732 174.700 -0.272 0.000 1.037 349 T CA 0.422 62.485 62.100 -0.062 0.000 1.142 349 T CB 0.037 68.988 68.868 0.140 0.000 0.876 349 T HN 0.144 nan 8.240 nan 0.000 0.455 350 F N 1.493 121.501 119.950 0.097 0.000 2.729 350 F HA 0.571 5.098 4.527 -0.000 0.000 0.315 350 F C 1.559 177.439 175.800 0.132 0.000 1.102 350 F CA -1.185 56.905 58.000 0.150 0.000 1.204 350 F CB 0.552 39.687 39.000 0.224 0.000 1.052 350 F HN 0.342 nan 8.300 nan 0.000 0.551 351 G N -0.313 108.588 108.800 0.169 0.000 2.509 351 G HA2 0.188 4.148 3.960 -0.000 0.000 0.269 351 G HA3 0.188 4.148 3.960 -0.000 0.000 0.269 351 G C 0.999 175.954 174.900 0.091 0.000 1.416 351 G CA 0.071 45.242 45.100 0.119 0.000 1.052 351 G HN 0.064 nan 8.290 nan 0.000 0.542 352 T N 0.450 115.039 114.554 0.059 0.000 2.881 352 T HA 0.047 4.397 4.350 -0.000 0.000 0.270 352 T C 1.778 176.500 174.700 0.038 0.000 1.068 352 T CA 1.445 63.577 62.100 0.055 0.000 1.131 352 T CB -0.061 68.826 68.868 0.031 0.000 0.871 352 T HN 0.607 nan 8.240 nan 0.000 0.479 353 A N 1.394 124.226 122.820 0.020 0.000 2.842 353 A HA 0.610 4.929 4.320 -0.000 0.000 0.298 353 A C 1.046 178.625 177.584 -0.009 0.000 1.293 353 A CA -0.471 51.570 52.037 0.006 0.000 0.959 353 A CB -0.386 18.614 19.000 -0.001 0.000 1.119 353 A HN 0.386 nan 8.150 nan 0.000 0.564 354 G N -0.028 108.764 108.800 -0.012 0.000 2.340 354 G HA2 0.303 4.263 3.960 -0.000 0.000 0.245 354 G HA3 0.303 4.263 3.960 -0.000 0.000 0.245 354 G C 1.089 175.922 174.900 -0.112 0.000 1.294 354 G CA 0.534 45.591 45.100 -0.071 0.000 0.896 354 G HN 0.602 nan 8.290 nan 0.000 0.522 355 T N 1.078 115.559 114.554 -0.122 0.000 2.929 355 T HA -0.113 4.237 4.350 -0.000 0.000 0.271 355 T C 1.959 176.563 174.700 -0.160 0.000 1.085 355 T CA 1.073 63.108 62.100 -0.107 0.000 1.125 355 T CB -0.063 68.758 68.868 -0.078 0.000 0.874 355 T HN 0.194 nan 8.240 nan 0.000 0.494 356 L N 0.094 121.102 121.223 -0.359 0.000 2.347 356 L HA 0.383 4.722 4.340 -0.000 0.000 0.196 356 L C 2.700 179.353 176.870 -0.361 0.000 1.072 356 L CA 0.712 55.235 54.840 -0.529 0.000 0.817 356 L CB -0.554 40.872 42.059 -1.054 0.000 1.029 356 L HN 0.079 nan 8.230 nan 0.000 0.478 357 E N 0.152 120.049 120.200 -0.505 0.000 2.118 357 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 357 E C 2.156 178.805 176.600 0.082 0.000 0.992 357 E CA 1.692 58.052 56.400 -0.066 0.000 0.804 357 E CB -0.190 29.549 29.700 0.065 0.000 0.741 357 E HN 0.282 nan 8.360 nan 0.000 0.458 358 S N 0.665 116.378 115.700 0.022 0.000 2.440 358 S HA -0.147 4.323 4.470 -0.000 0.000 0.238 358 S C 1.056 175.698 174.600 0.069 0.000 1.010 358 S CA 1.216 59.444 58.200 0.047 0.000 0.972 358 S CB -0.320 62.889 63.200 0.015 0.000 0.774 358 S HN 0.376 nan 8.310 nan 0.000 0.501 359 D N 0.993 121.456 120.400 0.105 0.000 2.277 359 D HA -0.007 4.633 4.640 -0.000 0.000 0.208 359 D C 1.090 177.445 176.300 0.092 0.000 0.962 359 D CA 0.677 54.735 54.000 0.096 0.000 0.865 359 D CB -0.167 40.716 40.800 0.138 0.000 0.939 359 D HN 0.282 nan 8.370 nan 0.000 0.510 360 D N -0.263 120.234 120.400 0.162 0.000 2.367 360 D HA 0.049 4.689 4.640 -0.000 0.000 0.207 360 D C 2.094 178.452 176.300 0.097 0.000 1.034 360 D CA 0.219 54.306 54.000 0.146 0.000 0.861 360 D CB 0.154 41.105 40.800 0.253 0.000 0.943 360 D HN 0.154 nan 8.370 nan 0.000 0.515 361 G N 1.242 110.100 108.800 0.097 0.000 2.491 361 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 361 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 361 G C 1.484 176.415 174.900 0.053 0.000 1.180 361 G CA 0.976 46.124 45.100 0.081 0.000 0.774 361 G HN 0.325 nan 8.290 nan 0.000 0.562 362 E N 0.415 120.640 120.200 0.041 0.000 2.106 362 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 362 E C 2.377 178.994 176.600 0.028 0.000 0.984 362 E CA 0.955 57.374 56.400 0.031 0.000 0.806 362 E CB -0.083 29.631 29.700 0.023 0.000 0.750 362 E HN 0.300 nan 8.360 nan 0.000 0.458 363 N N 0.237 118.951 118.700 0.023 0.000 2.061 363 N HA -0.185 4.554 4.740 -0.000 0.000 0.193 363 N C 1.686 177.190 175.510 -0.011 0.000 1.030 363 N CA 1.571 54.627 53.050 0.010 0.000 0.856 363 N CB -0.199 38.286 38.487 -0.003 0.000 1.023 363 N HN 0.312 nan 8.380 nan 0.000 0.424 364 M N 0.360 119.947 119.600 -0.022 0.000 2.123 364 M HA 0.004 4.484 4.480 -0.000 0.000 0.263 364 M C 2.238 178.519 176.300 -0.033 0.000 1.069 364 M CA 1.076 56.333 55.300 -0.072 0.000 1.133 364 M CB -1.309 31.245 32.600 -0.076 0.000 1.356 364 M HN 0.166 nan 8.290 nan 0.000 0.415 365 S N -0.535 115.187 115.700 0.036 0.000 2.387 365 S HA -0.074 4.395 4.470 -0.000 0.000 0.226 365 S C 2.166 176.859 174.600 0.154 0.000 1.026 365 S CA 1.463 59.735 58.200 0.120 0.000 0.972 365 S CB -0.621 62.645 63.200 0.110 0.000 0.814 365 S HN 0.432 nan 8.310 nan 0.000 0.477 366 S N 2.026 117.778 115.700 0.086 0.000 2.368 366 S HA 0.078 4.548 4.470 -0.000 0.000 0.224 366 S C 2.123 176.771 174.600 0.079 0.000 1.029 366 S CA 1.042 59.291 58.200 0.081 0.000 0.988 366 S CB -0.881 62.346 63.200 0.045 0.000 0.838 366 S HN 0.744 nan 8.310 nan 0.000 0.462 367 A N 0.331 123.189 122.820 0.063 0.000 2.024 367 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 367 A C 2.257 179.938 177.584 0.162 0.000 1.164 367 A CA 2.169 54.271 52.037 0.108 0.000 0.643 367 A CB -1.185 17.877 19.000 0.103 0.000 0.806 367 A HN 0.600 nan 8.150 nan 0.000 0.451 368 T N -1.978 112.628 114.554 0.086 0.000 2.755 368 T HA -0.024 4.326 4.350 -0.000 0.000 0.251 368 T C 1.622 176.355 174.700 0.054 0.000 1.044 368 T CA 1.359 63.520 62.100 0.102 0.000 1.154 368 T CB -0.409 68.482 68.868 0.039 0.000 0.866 368 T HN 0.477 nan 8.240 nan 0.000 0.416 369 Y N 0.558 120.893 120.300 0.058 0.000 2.571 369 Y HA 0.142 4.692 4.550 -0.000 0.000 0.294 369 Y C 1.967 177.738 175.900 -0.215 0.000 1.141 369 Y CA -0.259 57.823 58.100 -0.030 0.000 1.308 369 Y CB -0.261 38.218 38.460 0.031 0.000 1.002 369 Y HN 0.122 nan 8.280 nan 0.000 0.551 370 I N 0.546 121.088 120.570 -0.048 0.000 2.567 370 I HA -0.287 3.883 4.170 -0.000 0.000 0.257 370 I C 1.452 177.390 176.117 -0.298 0.000 1.184 370 I CA 1.411 62.639 61.300 -0.120 0.000 1.451 370 I CB -0.346 37.618 38.000 -0.058 0.000 1.089 370 I HN 0.174 nan 8.210 nan 0.000 0.441 371 N N 0.304 118.707 118.700 -0.496 0.000 2.449 371 N HA -0.049 4.691 4.740 -0.000 0.000 0.191 371 N C 1.703 176.363 175.510 -1.417 0.000 1.161 371 N CA 0.096 52.685 53.050 -0.768 0.000 0.863 371 N CB -0.235 37.900 38.487 -0.587 0.000 0.980 371 N HN 0.439 nan 8.380 nan 0.000 0.458 372 R N 0.947 120.683 120.500 -1.274 0.000 2.139 372 R HA -0.053 4.287 4.340 -0.000 0.000 0.243 372 R C 0.834 176.875 176.300 -0.431 0.000 1.145 372 R CA 0.818 56.414 56.100 -0.841 0.000 0.976 372 R CB -0.156 29.955 30.300 -0.314 0.000 0.866 372 R HN 0.046 nan 8.270 nan 0.000 0.449 373 G N -0.384 108.201 108.800 -0.358 0.000 2.370 373 G HA2 0.188 4.148 3.960 -0.000 0.000 0.272 373 G HA3 0.188 4.148 3.960 -0.000 0.000 0.272 373 G C 0.573 175.355 174.900 -0.196 0.000 1.208 373 G CA -0.596 44.380 45.100 -0.208 0.000 0.856 373 G HN 0.116 nan 8.290 nan 0.000 0.500 374 V N 3.952 123.797 119.914 -0.116 0.000 2.343 374 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 374 V C 2.451 178.498 176.094 -0.078 0.000 1.051 374 V CA 1.291 63.543 62.300 -0.080 0.000 1.036 374 V CB -0.354 31.449 31.823 -0.033 0.000 0.654 374 V HN 0.682 nan 8.190 nan 0.000 0.451 375 I N 0.020 120.545 120.570 -0.074 0.000 2.252 375 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 375 I C 2.527 178.596 176.117 -0.081 0.000 1.102 375 I CA 2.055 63.317 61.300 -0.064 0.000 1.385 375 I CB -1.878 36.089 38.000 -0.055 0.000 1.064 375 I HN 0.337 nan 8.210 nan 0.000 0.414 376 T N 1.697 116.188 114.554 -0.105 0.000 2.708 376 T HA -0.201 4.149 4.350 -0.000 0.000 0.266 376 T C 1.844 176.466 174.700 -0.131 0.000 1.037 376 T CA 1.699 63.727 62.100 -0.120 0.000 1.146 376 T CB -0.344 68.435 68.868 -0.148 0.000 0.865 376 T HN 0.448 nan 8.240 nan 0.000 0.435 377 R N 1.341 121.744 120.500 -0.161 0.000 2.280 377 R HA 0.132 4.472 4.340 -0.000 0.000 0.207 377 R C 1.383 177.633 176.300 -0.083 0.000 1.043 377 R CA 0.936 56.949 56.100 -0.145 0.000 1.006 377 R CB -0.209 29.973 30.300 -0.197 0.000 0.885 377 R HN 0.247 nan 8.270 nan 0.000 0.467 378 N N 0.894 119.551 118.700 -0.073 0.000 2.268 378 N HA 0.059 4.799 4.740 -0.000 0.000 0.204 378 N C 0.194 175.666 175.510 -0.063 0.000 1.124 378 N CA 0.479 53.498 53.050 -0.052 0.000 0.838 378 N CB 1.089 39.555 38.487 -0.036 0.000 0.994 378 N HN 0.365 nan 8.380 nan 0.000 0.489 379 G N 0.179 108.931 108.800 -0.081 0.000 2.543 379 G HA2 0.505 4.465 3.960 -0.000 0.000 0.290 379 G HA3 0.505 4.465 3.960 -0.000 0.000 0.290 379 G C 0.029 174.863 174.900 -0.110 0.000 1.310 379 G CA -0.364 44.683 45.100 -0.088 0.000 1.025 379 G HN 0.084 nan 8.290 nan 0.000 0.502 380 R N -1.426 119.003 120.500 -0.120 0.000 2.888 380 R HA 0.556 4.896 4.340 -0.000 0.000 0.264 380 R C -0.729 175.471 176.300 -0.167 0.000 1.045 380 R CA -0.802 55.207 56.100 -0.152 0.000 0.962 380 R CB 2.115 32.337 30.300 -0.131 0.000 1.210 380 R HN 0.402 nan 8.270 nan 0.000 0.479 381 M N 0.811 120.282 119.600 -0.215 0.000 2.535 381 M HA 0.337 4.817 4.480 -0.000 0.000 0.314 381 M C -0.608 175.580 176.300 -0.187 0.000 1.153 381 M CA -0.814 54.362 55.300 -0.207 0.000 0.924 381 M CB 2.136 34.558 32.600 -0.295 0.000 1.710 381 M HN 0.400 nan 8.290 nan 0.000 0.451 382 N N 1.273 119.885 118.700 -0.147 0.000 2.421 382 N HA 0.370 5.110 4.740 -0.000 0.000 0.285 382 N C -1.098 174.319 175.510 -0.154 0.000 1.027 382 N CA -0.005 52.962 53.050 -0.138 0.000 0.918 382 N CB 1.381 39.797 38.487 -0.118 0.000 1.152 382 N HN 0.765 nan 8.380 nan 0.000 0.485 383 S N 0.741 116.352 115.700 -0.149 0.000 2.399 383 S HA 0.074 4.543 4.470 -0.000 0.000 0.198 383 S C 0.600 175.117 174.600 -0.138 0.000 1.294 383 S CA -0.586 57.504 58.200 -0.184 0.000 1.237 383 S CB -0.480 62.671 63.200 -0.081 0.000 1.286 383 S HN 0.583 nan 8.310 nan 0.000 0.404 384 T N -1.655 112.811 114.554 -0.147 0.000 3.069 384 T HA 0.336 4.686 4.350 -0.000 0.000 0.252 384 T C 0.602 175.222 174.700 -0.133 0.000 1.053 384 T CA -0.419 61.614 62.100 -0.112 0.000 0.964 384 T CB -0.337 68.470 68.868 -0.101 0.000 1.005 384 T HN 0.583 nan 8.240 nan 0.000 0.532 385 M N 2.293 121.774 119.600 -0.199 0.000 2.303 385 M HA 0.347 4.827 4.480 -0.000 0.000 0.350 385 M C 1.358 177.544 176.300 -0.189 0.000 1.518 385 M CA 1.569 56.720 55.300 -0.247 0.000 1.070 385 M CB -0.320 32.058 32.600 -0.370 0.000 1.910 385 M HN 0.628 nan 8.290 nan 0.000 0.458 386 G N 3.518 112.211 108.800 -0.178 0.000 2.179 386 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 386 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 386 G C -0.081 174.821 174.900 0.003 0.000 0.977 386 G CA 0.218 45.248 45.100 -0.118 0.000 0.641 386 G HN 1.149 nan 8.290 nan 0.000 0.533 387 V N -1.671 118.240 119.914 -0.006 0.000 2.644 387 V HA 0.445 4.565 4.120 -0.000 0.000 0.305 387 V C 1.806 177.902 176.094 0.002 0.000 1.053 387 V CA 0.945 63.248 62.300 0.005 0.000 1.186 387 V CB 0.573 32.385 31.823 -0.019 0.000 0.895 387 V HN 2.263 nan 8.190 nan 0.000 0.490 388 G N 3.205 111.946 108.800 -0.097 0.000 2.267 388 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 388 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 388 G C -0.064 174.410 174.900 -0.710 0.000 0.998 388 G CA 0.640 45.568 45.100 -0.288 0.000 0.620 388 G HN 1.077 nan 8.290 nan 0.000 0.529 389 Y N 2.740 122.681 120.300 -0.598 0.000 2.928 389 Y HA 0.507 5.057 4.550 -0.000 0.000 0.390 389 Y C 0.839 176.048 175.900 -1.151 0.000 1.101 389 Y CA 0.313 57.766 58.100 -1.079 0.000 1.777 389 Y CB 0.043 38.212 38.460 -0.485 0.000 1.720 389 Y HN 0.621 nan 8.280 nan 0.000 0.484 390 E N -1.371 118.167 120.200 -1.103 0.000 2.409 390 E HA 0.763 5.113 4.350 -0.000 0.000 0.280 390 E C -0.647 175.863 176.600 -0.150 0.000 1.079 390 E CA -1.148 55.031 56.400 -0.369 0.000 0.840 390 E CB 1.712 31.329 29.700 -0.137 0.000 1.309 390 E HN 0.223 nan 8.360 nan 0.000 0.447 391 G N 0.174 109.081 108.800 0.178 0.000 2.327 391 G HA2 0.349 4.309 3.960 -0.000 0.000 0.291 391 G HA3 0.349 4.309 3.960 -0.000 0.000 0.291 391 G C -3.229 171.863 174.900 0.320 0.000 1.290 391 G CA -0.689 44.529 45.100 0.196 0.000 0.857 391 G HN 0.422 nan 8.290 nan 0.000 0.520 392 P HA 0.217 nan 4.420 nan 0.000 0.269 392 P C -0.737 176.724 177.300 0.268 0.000 1.209 392 P CA 0.100 63.310 63.100 0.183 0.000 0.776 392 P CB 0.557 32.320 31.700 0.106 0.000 0.876 393 H N 3.666 122.738 119.070 0.004 0.000 2.622 393 H HA 0.285 4.841 4.556 -0.000 0.000 0.363 393 H C -1.729 173.537 175.328 -0.104 0.000 1.151 393 H CA -2.236 53.696 56.048 -0.193 0.000 1.184 393 H CB 2.042 31.545 29.762 -0.432 0.000 1.643 393 H HN 0.198 nan 8.280 nan 0.000 0.531 394 P HA -0.054 nan 4.420 nan 0.000 0.226 394 P C 0.933 178.226 177.300 -0.012 0.000 1.153 394 P CA 0.587 63.636 63.100 -0.084 0.000 0.777 394 P CB 0.863 32.477 31.700 -0.143 0.000 0.794 395 V N -2.624 117.365 119.914 0.126 0.000 2.854 395 V HA 0.081 4.201 4.120 -0.000 0.000 0.236 395 V C 0.605 176.557 176.094 -0.237 0.000 1.157 395 V CA 0.369 62.610 62.300 -0.098 0.000 1.187 395 V CB -0.806 30.848 31.823 -0.282 0.000 0.949 395 V HN -0.155 nan 8.190 nan 0.000 0.488 396 Y N 3.299 123.498 120.300 -0.168 0.000 2.359 396 Y HA 0.406 4.956 4.550 -0.000 0.000 0.334 396 Y C -1.983 173.782 175.900 -0.225 0.000 1.058 396 Y CA -3.475 54.410 58.100 -0.358 0.000 1.244 396 Y CB -0.241 38.075 38.460 -0.239 0.000 1.187 396 Y HN 0.191 nan 8.280 nan 0.000 0.510 397 P HA 0.342 nan 4.420 nan 0.000 0.274 397 P C 0.563 178.011 177.300 0.247 0.000 1.246 397 P CA 0.460 63.550 63.100 -0.017 0.000 0.795 397 P CB 1.477 33.088 31.700 -0.148 0.000 1.006 398 G N 0.868 109.825 108.800 0.262 0.000 2.503 398 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.235 398 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.235 398 G C -1.097 173.956 174.900 0.256 0.000 1.179 398 G CA -0.410 44.910 45.100 0.367 0.000 0.944 398 G HN 0.587 nan 8.290 nan 0.000 0.580 399 I N 0.970 121.639 120.570 0.165 0.000 2.498 399 I HA 0.574 4.744 4.170 -0.000 0.000 0.290 399 I C 0.033 176.110 176.117 -0.068 0.000 1.032 399 I CA -0.608 60.644 61.300 -0.080 0.000 1.073 399 I CB 1.460 39.111 38.000 -0.582 0.000 1.251 399 I HN 0.462 nan 8.210 nan 0.000 0.426 400 V N 4.794 124.716 119.914 0.015 0.000 2.540 400 V HA 0.731 4.851 4.120 -0.000 0.000 0.302 400 V C 0.524 176.736 176.094 0.197 0.000 1.035 400 V CA -0.575 61.676 62.300 -0.082 0.000 0.873 400 V CB 1.846 33.530 31.823 -0.233 0.000 0.992 400 V HN 0.901 nan 8.190 nan 0.000 0.428 401 G N 2.353 111.138 108.800 -0.025 0.000 2.461 401 G HA2 0.575 4.535 3.960 -0.000 0.000 0.329 401 G HA3 0.575 4.535 3.960 -0.000 0.000 0.329 401 G C 0.628 175.632 174.900 0.173 0.000 1.170 401 G CA -0.656 44.485 45.100 0.068 0.000 0.935 401 G HN 0.972 nan 8.290 nan 0.000 0.492 402 I N -1.788 118.898 120.570 0.193 0.000 3.564 402 I HA 0.333 4.503 4.170 -0.000 0.000 0.294 402 I C 0.560 176.762 176.117 0.142 0.000 1.289 402 I CA 0.169 61.621 61.300 0.255 0.000 1.325 402 I CB 0.225 38.351 38.000 0.210 0.000 1.039 402 I HN 0.258 nan 8.210 nan 0.000 0.474 403 S N 0.211 115.935 115.700 0.040 0.000 2.537 403 S HA 0.352 4.821 4.470 -0.000 0.000 0.270 403 S C 0.166 174.759 174.600 -0.011 0.000 1.142 403 S CA -0.773 57.445 58.200 0.031 0.000 0.870 403 S CB 1.051 64.219 63.200 -0.055 0.000 1.112 403 S HN 0.326 nan 8.310 nan 0.000 0.466 404 F N 2.866 122.825 119.950 0.015 0.000 2.451 404 F HA 0.432 4.959 4.527 -0.000 0.000 0.299 404 F C 0.378 176.192 175.800 0.023 0.000 1.101 404 F CA 0.418 58.431 58.000 0.022 0.000 1.436 404 F CB -0.227 38.826 39.000 0.088 0.000 1.074 404 F HN 0.365 nan 8.300 nan 0.000 0.553 405 I N 2.103 122.186 120.570 -0.811 0.000 2.281 405 I HA 0.589 4.759 4.170 -0.000 0.000 0.293 405 I C 0.533 176.414 176.117 -0.393 0.000 1.085 405 I CA -0.044 60.877 61.300 -0.632 0.000 1.257 405 I CB 0.152 37.624 38.000 -0.880 0.000 1.430 405 I HN 0.385 nan 8.210 nan 0.000 0.489 406 G N 4.403 113.049 108.800 -0.257 0.000 2.338 406 G HA2 0.228 4.188 3.960 -0.000 0.000 0.295 406 G HA3 0.228 4.188 3.960 -0.000 0.000 0.295 406 G C -0.706 174.132 174.900 -0.103 0.000 1.461 406 G CA -0.545 44.431 45.100 -0.207 0.000 0.817 406 G HN 0.539 nan 8.290 nan 0.000 0.556 407 E N -0.173 119.965 120.200 -0.104 0.000 2.734 407 E HA 0.171 4.521 4.350 -0.000 0.000 0.211 407 E C 1.539 178.226 176.600 0.145 0.000 0.991 407 E CA 0.081 56.461 56.400 -0.033 0.000 1.065 407 E CB 0.810 30.294 29.700 -0.361 0.000 1.047 407 E HN 0.401 nan 8.360 nan 0.000 0.470 408 T N 0.599 115.218 114.554 0.108 0.000 2.653 408 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 408 T C 2.126 176.965 174.700 0.231 0.000 1.035 408 T CA 2.132 64.319 62.100 0.146 0.000 1.154 408 T CB -0.187 68.689 68.868 0.014 0.000 0.862 408 T HN 0.299 nan 8.240 nan 0.000 0.441 409 S N 0.189 116.018 115.700 0.215 0.000 2.436 409 S HA -0.038 4.431 4.470 -0.000 0.000 0.228 409 S C 1.772 176.551 174.600 0.299 0.000 1.014 409 S CA 0.426 58.760 58.200 0.222 0.000 0.950 409 S CB -0.737 62.549 63.200 0.142 0.000 0.784 409 S HN 0.493 nan 8.310 nan 0.000 0.504 410 Y N 2.506 122.909 120.300 0.172 0.000 2.097 410 Y HA -0.041 4.509 4.550 -0.000 0.000 0.282 410 Y C 2.879 178.999 175.900 0.368 0.000 1.152 410 Y CA 1.483 59.725 58.100 0.237 0.000 1.136 410 Y CB -0.442 38.150 38.460 0.220 0.000 0.975 410 Y HN 0.174 nan 8.280 nan 0.000 0.498 411 R N -0.682 120.116 120.500 0.497 0.000 2.091 411 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 411 R C 2.582 179.156 176.300 0.455 0.000 1.136 411 R CA 1.229 57.580 56.100 0.419 0.000 0.959 411 R CB -1.003 29.503 30.300 0.343 0.000 0.856 411 R HN 0.459 nan 8.270 nan 0.000 0.437 412 G N 0.392 109.503 108.800 0.518 0.000 2.408 412 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 412 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 412 G C 1.221 176.332 174.900 0.352 0.000 1.150 412 G CA 0.219 45.617 45.100 0.497 0.000 0.776 412 G HN 0.252 nan 8.290 nan 0.000 0.542 413 F N 0.481 120.542 119.950 0.185 0.000 2.075 413 F HA -0.034 4.493 4.527 -0.000 0.000 0.297 413 F C 2.441 178.325 175.800 0.140 0.000 1.113 413 F CA 1.301 59.376 58.000 0.125 0.000 1.218 413 F CB -0.139 38.821 39.000 -0.066 0.000 0.984 413 F HN 0.152 nan 8.300 nan 0.000 0.472 414 Y N 0.232 120.783 120.300 0.419 0.000 2.373 414 Y HA -0.080 4.470 4.550 -0.000 0.000 0.293 414 Y C 2.673 178.712 175.900 0.233 0.000 1.129 414 Y CA 1.354 59.611 58.100 0.261 0.000 1.226 414 Y CB -0.757 37.810 38.460 0.179 0.000 1.000 414 Y HN 0.035 nan 8.280 nan 0.000 0.549 415 R N -0.431 120.268 120.500 0.331 0.000 2.073 415 R HA -0.216 4.124 4.340 -0.000 0.000 0.234 415 R C 2.122 178.550 176.300 0.213 0.000 1.134 415 R CA 1.855 58.102 56.100 0.245 0.000 0.952 415 R CB -0.762 29.674 30.300 0.227 0.000 0.850 415 R HN 0.354 nan 8.270 nan 0.000 0.433 416 F N 0.017 119.933 119.950 -0.056 0.000 2.186 416 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 416 F C 1.985 177.626 175.800 -0.266 0.000 1.090 416 F CA 1.129 58.955 58.000 -0.290 0.000 1.307 416 F CB -0.680 37.942 39.000 -0.629 0.000 1.019 416 F HN 0.156 nan 8.300 nan 0.000 0.489 417 W N 1.780 122.847 121.300 -0.387 0.000 2.318 417 W HA -0.286 4.374 4.660 -0.000 0.000 0.313 417 W C 2.630 179.053 176.519 -0.161 0.000 1.221 417 W CA 2.803 60.032 57.345 -0.194 0.000 1.266 417 W CB -0.418 29.023 29.460 -0.033 0.000 1.150 417 W HN -0.003 nan 8.180 nan 0.000 0.496 418 K N 0.423 121.021 120.400 0.330 0.000 2.026 418 K HA -0.282 4.038 4.320 -0.000 0.000 0.208 418 K C 2.132 178.662 176.600 -0.117 0.000 1.048 418 K CA 1.974 58.362 56.287 0.167 0.000 0.929 418 K CB -0.576 32.079 32.500 0.258 0.000 0.713 418 K HN 0.274 nan 8.250 nan 0.000 0.439 419 E N -0.098 120.024 120.200 -0.130 0.000 2.097 419 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 419 E C 1.989 178.383 176.600 -0.344 0.000 1.000 419 E CA 1.462 57.761 56.400 -0.169 0.000 0.804 419 E CB 0.068 29.731 29.700 -0.061 0.000 0.740 419 E HN 0.279 nan 8.360 nan 0.000 0.454 420 M N 0.256 119.496 119.600 -0.601 0.000 2.156 420 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 420 M C 2.311 178.291 176.300 -0.533 0.000 1.067 420 M CA 0.877 55.771 55.300 -0.676 0.000 1.131 420 M CB -0.504 31.564 32.600 -0.885 0.000 1.368 420 M HN 0.243 nan 8.290 nan 0.000 0.416 421 I N 0.522 120.736 120.570 -0.593 0.000 2.493 421 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 421 I C 1.356 177.284 176.117 -0.316 0.000 1.160 421 I CA 1.380 62.359 61.300 -0.536 0.000 1.445 421 I CB -1.197 36.307 38.000 -0.826 0.000 1.086 421 I HN 0.218 nan 8.210 nan 0.000 0.433 422 D N 0.886 121.134 120.400 -0.254 0.000 2.333 422 D HA 0.107 4.747 4.640 -0.000 0.000 0.208 422 D C 0.943 177.160 176.300 -0.139 0.000 0.984 422 D CA 0.290 54.199 54.000 -0.152 0.000 0.873 422 D CB 0.264 41.005 40.800 -0.098 0.000 0.935 422 D HN 0.166 nan 8.370 nan 0.000 0.521 423 A N 1.481 124.190 122.820 -0.185 0.000 2.289 423 A HA 0.406 4.725 4.320 -0.000 0.000 0.298 423 A C -1.553 175.938 177.584 -0.155 0.000 1.208 423 A CA -1.105 50.840 52.037 -0.154 0.000 0.845 423 A CB 1.037 19.923 19.000 -0.190 0.000 1.125 423 A HN -0.108 nan 8.150 nan 0.000 0.517 424 P HA 0.033 nan 4.420 nan 0.000 0.233 424 P C -0.446 176.805 177.300 -0.083 0.000 1.167 424 P CA 1.134 64.183 63.100 -0.085 0.000 0.770 424 P CB -0.061 31.610 31.700 -0.048 0.000 0.837 425 D N -4.153 116.198 120.400 -0.082 0.000 2.692 425 D HA 0.045 4.685 4.640 -0.000 0.000 0.290 425 D C 0.149 176.434 176.300 -0.025 0.000 1.281 425 D CA -0.871 53.103 54.000 -0.042 0.000 0.804 425 D CB -0.414 40.408 40.800 0.036 0.000 1.331 425 D HN -0.225 nan 8.370 nan 0.000 0.432 426 W N 0.221 121.527 121.300 0.010 0.000 2.342 426 W HA 0.039 4.698 4.660 -0.000 0.000 0.297 426 W C 2.507 179.060 176.519 0.057 0.000 1.213 426 W CA 1.786 59.156 57.345 0.042 0.000 1.251 426 W CB -0.153 29.335 29.460 0.046 0.000 1.136 426 W HN 0.646 nan 8.180 nan 0.000 0.526 427 A N -0.424 122.563 122.820 0.279 0.000 1.908 427 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 427 A C 1.976 179.651 177.584 0.152 0.000 1.181 427 A CA 2.321 54.471 52.037 0.189 0.000 0.627 427 A CB -1.103 17.973 19.000 0.126 0.000 0.818 427 A HN 0.206 nan 8.150 nan 0.000 0.445 428 S N -0.526 115.237 115.700 0.106 0.000 2.368 428 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 428 S C 1.893 176.544 174.600 0.085 0.000 1.030 428 S CA 1.351 59.590 58.200 0.066 0.000 0.999 428 S CB -0.480 62.728 63.200 0.012 0.000 0.844 428 S HN 0.364 nan 8.310 nan 0.000 0.459 429 V N 2.094 122.069 119.914 0.101 0.000 2.261 429 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 429 V C 2.237 178.484 176.094 0.256 0.000 1.047 429 V CA 1.712 64.106 62.300 0.157 0.000 1.015 429 V CB -0.600 31.295 31.823 0.120 0.000 0.642 429 V HN 0.425 nan 8.190 nan 0.000 0.446 430 K N 0.420 121.012 120.400 0.321 0.000 2.152 430 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 430 K C 2.221 178.926 176.600 0.175 0.000 1.048 430 K CA 1.391 57.839 56.287 0.268 0.000 0.933 430 K CB -0.471 32.176 32.500 0.246 0.000 0.721 430 K HN 0.486 nan 8.250 nan 0.000 0.447 431 A N 1.873 124.781 122.820 0.147 0.000 2.076 431 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 431 A C 1.312 178.962 177.584 0.111 0.000 1.160 431 A CA 1.498 53.601 52.037 0.110 0.000 0.653 431 A CB -0.268 18.785 19.000 0.088 0.000 0.801 431 A HN 0.287 nan 8.150 nan 0.000 0.455 432 N N -0.029 118.750 118.700 0.131 0.000 2.270 432 N HA 0.001 4.741 4.740 -0.000 0.000 0.198 432 N C 0.092 175.711 175.510 0.181 0.000 1.117 432 N CA 0.318 53.453 53.050 0.142 0.000 0.845 432 N CB 0.077 38.651 38.487 0.146 0.000 0.980 432 N HN 0.346 nan 8.380 nan 0.000 0.486 433 D N 1.550 122.047 120.400 0.163 0.000 2.123 433 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 433 D C 0.943 177.395 176.300 0.254 0.000 0.992 433 D CA 1.158 55.254 54.000 0.160 0.000 0.833 433 D CB 0.068 40.938 40.800 0.116 0.000 0.954 433 D HN 0.189 nan 8.370 nan 0.000 0.455 434 D N -1.004 119.509 120.400 0.188 0.000 2.317 434 D HA -0.061 4.579 4.640 -0.000 0.000 0.211 434 D C 1.524 177.905 176.300 0.136 0.000 0.966 434 D CA 0.805 54.903 54.000 0.164 0.000 0.876 434 D CB 0.127 40.989 40.800 0.102 0.000 0.927 434 D HN 0.164 nan 8.370 nan 0.000 0.519 435 T N -0.282 114.357 114.554 0.141 0.000 3.132 435 T HA 0.022 4.372 4.350 -0.000 0.000 0.274 435 T C 1.453 176.176 174.700 0.039 0.000 1.011 435 T CA -0.567 61.563 62.100 0.050 0.000 0.899 435 T CB -0.317 68.582 68.868 0.051 0.000 1.089 435 T HN 0.277 nan 8.240 nan 0.000 0.543 436 W N 1.828 123.152 121.300 0.040 0.000 2.374 436 W HA -0.034 4.626 4.660 -0.000 0.000 0.288 436 W C 0.435 177.008 176.519 0.091 0.000 1.218 436 W CA 1.342 58.715 57.345 0.046 0.000 1.245 436 W CB -0.718 28.749 29.460 0.011 0.000 1.126 436 W HN 0.446 nan 8.180 nan 0.000 0.545 437 D N 1.262 121.083 120.400 -0.964 0.000 2.358 437 D HA -0.045 4.595 4.640 -0.000 0.000 0.224 437 D C 1.790 177.915 176.300 -0.293 0.000 1.123 437 D CA 0.766 54.250 54.000 -0.859 0.000 0.833 437 D CB -0.440 39.441 40.800 -1.532 0.000 0.946 437 D HN 0.213 nan 8.370 nan 0.000 0.505 438 S N 0.265 115.835 115.700 -0.216 0.000 2.419 438 S HA -0.201 4.269 4.470 -0.000 0.000 0.233 438 S C 2.017 176.534 174.600 -0.138 0.000 1.016 438 S CA 1.012 59.135 58.200 -0.128 0.000 0.974 438 S CB -1.010 62.139 63.200 -0.084 0.000 0.786 438 S HN 0.291 nan 8.310 nan 0.000 0.492 439 V N -2.390 117.388 119.914 -0.227 0.000 3.444 439 V HA 0.308 4.428 4.120 -0.000 0.000 0.271 439 V C 0.232 176.031 176.094 -0.492 0.000 1.188 439 V CA 0.217 62.309 62.300 -0.346 0.000 1.168 439 V CB -1.642 29.924 31.823 -0.429 0.000 0.810 439 V HN 0.378 nan 8.190 nan 0.000 0.500 440 F N 2.570 122.448 119.950 -0.120 0.000 2.291 440 F HA 0.508 5.035 4.527 -0.000 0.000 0.368 440 F C -1.018 174.719 175.800 -0.104 0.000 1.085 440 F CA -2.427 55.508 58.000 -0.108 0.000 1.165 440 F CB 0.983 39.911 39.000 -0.119 0.000 1.429 440 F HN 0.029 nan 8.300 nan 0.000 0.503 441 P HA -0.097 nan 4.420 nan 0.000 0.233 441 P C 0.369 177.666 177.300 -0.004 0.000 1.167 441 P CA 0.693 63.785 63.100 -0.012 0.000 0.770 441 P CB 0.340 32.015 31.700 -0.042 0.000 0.837 442 N N 0.848 119.549 118.700 0.002 0.000 3.298 442 N HA 0.075 4.814 4.740 -0.000 0.000 0.292 442 N C 0.923 176.470 175.510 0.061 0.000 1.271 442 N CA -0.118 52.931 53.050 -0.002 0.000 1.184 442 N CB -0.322 38.118 38.487 -0.079 0.000 1.452 442 N HN -0.188 nan 8.380 nan 0.000 0.534 443 R N 0.300 120.830 120.500 0.050 0.000 2.193 443 R HA -0.006 4.334 4.340 -0.000 0.000 0.229 443 R C 0.696 177.048 176.300 0.087 0.000 1.110 443 R CA 1.142 57.282 56.100 0.065 0.000 0.988 443 R CB -0.076 30.243 30.300 0.031 0.000 0.871 443 R HN 0.424 nan 8.270 nan 0.000 0.458 444 N N -0.777 117.965 118.700 0.071 0.000 2.230 444 N HA 0.049 4.789 4.740 -0.000 0.000 0.202 444 N C 0.476 176.012 175.510 0.044 0.000 1.119 444 N CA -0.221 52.859 53.050 0.050 0.000 0.851 444 N CB 0.090 38.583 38.487 0.011 0.000 0.990 444 N HN 0.061 nan 8.380 nan 0.000 0.497 445 F N 0.187 120.088 119.950 -0.082 0.000 2.091 445 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 445 F C 1.312 176.958 175.800 -0.256 0.000 1.103 445 F CA 1.676 59.545 58.000 -0.219 0.000 1.228 445 F CB -0.194 38.617 39.000 -0.316 0.000 0.984 445 F HN 0.108 nan 8.300 nan 0.000 0.477 446 W N 0.471 121.664 121.300 -0.178 0.000 2.443 446 W HA -0.096 4.564 4.660 -0.000 0.000 0.296 446 W C 2.363 178.714 176.519 -0.280 0.000 1.202 446 W CA 0.938 58.099 57.345 -0.307 0.000 1.312 446 W CB -0.686 28.665 29.460 -0.182 0.000 1.120 446 W HN -0.064 nan 8.180 nan 0.000 0.536 447 N N 0.615 119.333 118.700 0.030 0.000 2.043 447 N HA -0.188 4.552 4.740 -0.000 0.000 0.193 447 N C 1.418 176.879 175.510 -0.081 0.000 1.037 447 N CA 1.881 54.916 53.050 -0.024 0.000 0.851 447 N CB -0.784 37.698 38.487 -0.009 0.000 1.027 447 N HN 0.305 nan 8.380 nan 0.000 0.422 448 E N 0.514 120.637 120.200 -0.128 0.000 2.072 448 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 448 E C 1.865 178.335 176.600 -0.217 0.000 0.985 448 E CA 0.794 57.103 56.400 -0.152 0.000 0.801 448 E CB -0.006 29.609 29.700 -0.143 0.000 0.750 448 E HN 0.377 nan 8.360 nan 0.000 0.452 449 K N 1.109 121.278 120.400 -0.385 0.000 2.025 449 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 449 K C 2.144 178.630 176.600 -0.191 0.000 1.049 449 K CA 0.834 56.866 56.287 -0.425 0.000 0.933 449 K CB -0.012 31.945 32.500 -0.905 0.000 0.714 449 K HN 0.045 nan 8.250 nan 0.000 0.438 450 L N 1.291 122.456 121.223 -0.096 0.000 2.141 450 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 450 L C 1.427 178.284 176.870 -0.021 0.000 1.094 450 L CA 0.502 55.344 54.840 0.004 0.000 0.763 450 L CB -0.479 41.605 42.059 0.041 0.000 0.908 450 L HN 0.246 nan 8.230 nan 0.000 0.437 451 N N 0.000 118.672 118.700 -0.046 0.000 1.763 451 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 451 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 451 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 451 N HN 0.000 nan 8.380 nan 0.000 0.667