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 2f6h_1_X DATA FIRST_RESID 22 DATA SEQUENCE NATQINEELY RLLEDTEILN QEITEGLLKG FEVPDAGVAI QLSKRDVVYP DATA SEQUENCE ARILIIVLSE MWRFGLTKQS ESFLAQVLTT IQKVVTQLKG NDLIPSGVFW DATA SEQUENCE LANVRELYSF VVFALNSILT EETXXXXMTD EEYKEYVSLV TELKDDFEAL DATA SEQUENCE SYNIYNIWLK KLQKQLQKKA INAVVISESL PGFSAXXXXX XXXXXXXXXX DATA SEQUENCE EYTMDDILTF FNSIYWCMKS FHIENEVFHA VVTTLLNYVD AICFNELIMK DATA SEQUENCE RNFLSWKRGL QLNYNVTRLE EWCKTHGLTD GTECLQHLIQ TAKLLQVRKY DATA SEQUENCE TIEDIDILRG ICYSLTPAQL QKLISQYQVA DYESPIPQEI LRYVADIVKK DATA SEQUENCE EAALSSSGXX XXXXXXXXSI FITPETGPFT DPFSLIKTRK FDQVEAYIPA DATA SEQUENCE WLSLPSTKRI VDLVAQQVV 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.527 175.510 0.028 0.000 1.280 22 N CA 0.000 53.061 53.050 0.019 0.000 0.885 22 N CB 0.000 38.496 38.487 0.015 0.000 1.341 23 A N 0.234 123.074 122.820 0.032 0.000 1.972 23 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 23 A C 1.855 179.475 177.584 0.059 0.000 1.169 23 A CA 1.878 53.942 52.037 0.046 0.000 0.635 23 A CB -0.417 18.608 19.000 0.042 0.000 0.810 23 A HN 0.547 nan 8.150 nan 0.000 0.446 24 T N -0.053 114.527 114.554 0.044 0.000 2.867 24 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 24 T C 1.987 176.706 174.700 0.033 0.000 1.057 24 T CA 1.569 63.694 62.100 0.042 0.000 1.136 24 T CB -0.174 68.708 68.868 0.022 0.000 0.874 24 T HN 0.624 nan 8.240 nan 0.000 0.466 25 Q N 0.115 119.931 119.800 0.027 0.000 2.123 25 Q HA 0.098 4.438 4.340 -0.000 0.000 0.199 25 Q C 2.330 178.348 176.000 0.030 0.000 0.966 25 Q CA 0.843 56.657 55.803 0.020 0.000 0.845 25 Q CB -0.236 28.510 28.738 0.014 0.000 0.907 25 Q HN 0.512 nan 8.270 nan 0.000 0.439 26 I N 1.343 121.939 120.570 0.045 0.000 2.142 26 I HA -0.300 3.869 4.170 -0.000 0.000 0.240 26 I C 1.719 177.894 176.117 0.097 0.000 1.078 26 I CA 0.952 62.289 61.300 0.062 0.000 1.343 26 I CB -0.327 37.713 38.000 0.068 0.000 1.046 26 I HN 0.210 nan 8.210 nan 0.000 0.405 27 N N 0.502 119.285 118.700 0.138 0.000 2.244 27 N HA -0.209 4.531 4.740 -0.000 0.000 0.183 27 N C 1.732 177.275 175.510 0.056 0.000 1.016 27 N CA 1.061 54.254 53.050 0.239 0.000 0.866 27 N CB -0.304 38.376 38.487 0.321 0.000 0.980 27 N HN 0.451 nan 8.380 nan 0.000 0.430 28 E N 0.945 121.156 120.200 0.018 0.000 2.072 28 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 28 E C 1.644 178.233 176.600 -0.018 0.000 0.985 28 E CA 0.891 57.273 56.400 -0.030 0.000 0.801 28 E CB 0.068 29.753 29.700 -0.025 0.000 0.750 28 E HN 0.390 nan 8.360 nan 0.000 0.452 29 E N 0.281 120.479 120.200 -0.003 0.000 2.072 29 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 29 E C 2.399 178.985 176.600 -0.024 0.000 0.982 29 E CA 0.461 56.855 56.400 -0.008 0.000 0.803 29 E CB 0.015 29.715 29.700 0.000 0.000 0.755 29 E HN 0.279 nan 8.360 nan 0.000 0.453 30 L N 0.130 121.350 121.223 -0.005 0.000 1.989 30 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 30 L C 2.522 179.290 176.870 -0.171 0.000 1.071 30 L CA 1.698 56.530 54.840 -0.012 0.000 0.749 30 L CB -0.539 41.624 42.059 0.173 0.000 0.890 30 L HN 0.300 nan 8.230 nan 0.000 0.431 31 Y N 1.145 121.153 120.300 -0.487 0.000 2.165 31 Y HA -0.316 4.234 4.550 -0.000 0.000 0.286 31 Y C 2.801 178.514 175.900 -0.311 0.000 1.155 31 Y CA 2.079 59.798 58.100 -0.635 0.000 1.164 31 Y CB -0.149 37.867 38.460 -0.739 0.000 0.978 31 Y HN 0.162 nan 8.280 nan 0.000 0.513 32 R N -0.318 120.162 120.500 -0.034 0.000 2.115 32 R HA -0.088 4.252 4.340 -0.000 0.000 0.226 32 R C 1.897 178.128 176.300 -0.115 0.000 1.100 32 R CA 1.773 57.848 56.100 -0.041 0.000 0.980 32 R CB -0.934 29.368 30.300 0.003 0.000 0.875 32 R HN 0.381 nan 8.270 nan 0.000 0.445 33 L N 0.777 121.927 121.223 -0.122 0.000 2.141 33 L HA -0.062 4.277 4.340 -0.000 0.000 0.209 33 L C 2.285 179.056 176.870 -0.165 0.000 1.094 33 L CA 1.038 55.808 54.840 -0.117 0.000 0.763 33 L CB -0.224 41.781 42.059 -0.090 0.000 0.908 33 L HN 0.200 nan 8.230 nan 0.000 0.437 34 L N -0.881 120.198 121.223 -0.240 0.000 2.209 34 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 34 L C 2.465 179.154 176.870 -0.302 0.000 1.094 34 L CA 0.630 55.299 54.840 -0.285 0.000 0.790 34 L CB -0.311 41.564 42.059 -0.306 0.000 0.932 34 L HN 0.252 nan 8.230 nan 0.000 0.447 35 E N 0.266 120.252 120.200 -0.357 0.000 2.265 35 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 35 E C 0.522 177.033 176.600 -0.147 0.000 0.996 35 E CA 0.648 56.879 56.400 -0.281 0.000 0.832 35 E CB 0.191 29.722 29.700 -0.282 0.000 0.756 35 E HN 0.196 nan 8.360 nan 0.000 0.491 36 D N 0.529 120.853 120.400 -0.127 0.000 2.631 36 D HA -0.012 4.628 4.640 -0.000 0.000 0.227 36 D C 0.925 177.184 176.300 -0.068 0.000 1.146 36 D CA 0.216 54.170 54.000 -0.077 0.000 1.009 36 D CB 0.368 41.130 40.800 -0.062 0.000 1.057 36 D HN 0.185 nan 8.370 nan 0.000 0.509 37 T N -0.946 113.572 114.554 -0.060 0.000 2.803 37 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 37 T C 1.542 176.242 174.700 -0.000 0.000 1.052 37 T CA 1.019 63.099 62.100 -0.032 0.000 1.136 37 T CB -0.073 68.790 68.868 -0.008 0.000 0.864 37 T HN 0.312 nan 8.240 nan 0.000 0.467 38 E N 0.813 121.011 120.200 -0.003 0.000 2.038 38 E HA -0.067 4.282 4.350 -0.000 0.000 0.195 38 E C 2.241 178.847 176.600 0.010 0.000 1.000 38 E CA 1.605 58.010 56.400 0.008 0.000 0.803 38 E CB -0.290 29.412 29.700 0.003 0.000 0.750 38 E HN 0.557 nan 8.360 nan 0.000 0.448 39 I N 0.494 121.063 120.570 -0.003 0.000 2.202 39 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 39 I C 2.526 178.645 176.117 0.003 0.000 1.091 39 I CA 0.507 61.805 61.300 -0.003 0.000 1.368 39 I CB -0.145 37.846 38.000 -0.015 0.000 1.058 39 I HN 0.143 nan 8.210 nan 0.000 0.410 40 L N 1.316 122.533 121.223 -0.011 0.000 2.046 40 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 40 L C 2.093 179.003 176.870 0.066 0.000 1.077 40 L CA 1.958 56.792 54.840 -0.010 0.000 0.747 40 L CB -0.846 41.162 42.059 -0.085 0.000 0.896 40 L HN 0.192 nan 8.230 nan 0.000 0.432 41 N N -0.683 118.073 118.700 0.092 0.000 2.084 41 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 41 N C 1.792 177.363 175.510 0.102 0.000 1.030 41 N CA 1.150 54.293 53.050 0.155 0.000 0.849 41 N CB -0.490 38.081 38.487 0.139 0.000 1.012 41 N HN 0.424 nan 8.380 nan 0.000 0.423 42 Q N 1.252 121.090 119.800 0.064 0.000 2.061 42 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 42 Q C 1.597 177.630 176.000 0.056 0.000 0.984 42 Q CA 1.464 57.297 55.803 0.050 0.000 0.846 42 Q CB -0.139 28.619 28.738 0.034 0.000 0.902 42 Q HN 0.490 nan 8.270 nan 0.000 0.421 43 E N -0.342 119.889 120.200 0.052 0.000 2.085 43 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 43 E C 2.094 178.739 176.600 0.075 0.000 0.994 43 E CA 1.015 57.444 56.400 0.048 0.000 0.801 43 E CB 0.031 29.747 29.700 0.027 0.000 0.743 43 E HN 0.321 nan 8.360 nan 0.000 0.453 44 I N 0.917 121.553 120.570 0.110 0.000 2.233 44 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 44 I C 2.810 178.994 176.117 0.112 0.000 1.093 44 I CA 1.722 63.108 61.300 0.143 0.000 1.380 44 I CB -1.608 36.551 38.000 0.264 0.000 1.067 44 I HN 0.263 nan 8.210 nan 0.000 0.413 45 T N -1.395 113.211 114.554 0.086 0.000 2.770 45 T HA -0.069 4.280 4.350 -0.000 0.000 0.263 45 T C 1.695 176.443 174.700 0.081 0.000 1.039 45 T CA 0.852 62.986 62.100 0.058 0.000 1.142 45 T CB -0.166 68.719 68.868 0.029 0.000 0.868 45 T HN 0.187 nan 8.240 nan 0.000 0.435 46 E N 1.136 121.384 120.200 0.080 0.000 2.086 46 E HA 0.152 4.501 4.350 -0.000 0.000 0.190 46 E C 2.472 179.138 176.600 0.111 0.000 0.975 46 E CA 1.106 57.557 56.400 0.086 0.000 0.813 46 E CB -0.744 28.994 29.700 0.063 0.000 0.768 46 E HN 0.641 nan 8.360 nan 0.000 0.457 47 G N 1.315 110.176 108.800 0.101 0.000 2.473 47 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.212 47 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.212 47 G C 1.589 176.581 174.900 0.154 0.000 1.211 47 G CA 0.394 45.557 45.100 0.104 0.000 0.813 47 G HN 0.178 nan 8.290 nan 0.000 0.541 48 L N 0.363 121.677 121.223 0.151 0.000 2.023 48 L HA 0.217 4.557 4.340 -0.000 0.000 0.205 48 L C 2.677 179.743 176.870 0.326 0.000 1.073 48 L CA 1.414 56.378 54.840 0.207 0.000 0.745 48 L CB -0.391 41.764 42.059 0.160 0.000 0.900 48 L HN 0.210 nan 8.230 nan 0.000 0.435 49 L N -0.978 120.420 121.223 0.293 0.000 2.062 49 L HA -0.082 4.258 4.340 -0.000 0.000 0.202 49 L C 2.524 179.681 176.870 0.479 0.000 1.079 49 L CA 1.058 56.130 54.840 0.387 0.000 0.755 49 L CB -0.752 41.411 42.059 0.172 0.000 0.913 49 L HN 0.068 nan 8.230 nan 0.000 0.445 50 K N 0.412 120.998 120.400 0.310 0.000 2.152 50 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 50 K C 1.683 178.515 176.600 0.385 0.000 1.048 50 K CA 1.289 57.773 56.287 0.329 0.000 0.933 50 K CB -0.373 32.235 32.500 0.180 0.000 0.721 50 K HN 0.403 nan 8.250 nan 0.000 0.447 51 G N 1.956 110.957 108.800 0.334 0.000 3.262 51 G HA2 0.026 3.986 3.960 -0.000 0.000 0.228 51 G HA3 0.026 3.986 3.960 -0.000 0.000 0.228 51 G C 0.275 175.372 174.900 0.328 0.000 1.197 51 G CA -0.518 44.737 45.100 0.259 0.000 0.819 51 G HN 0.203 nan 8.290 nan 0.000 0.531 52 F N 0.494 120.649 119.950 0.342 0.000 2.628 52 F HA 0.441 4.968 4.527 -0.000 0.000 0.362 52 F C -0.101 175.798 175.800 0.165 0.000 1.148 52 F CA -1.114 57.088 58.000 0.336 0.000 1.352 52 F CB 0.708 39.887 39.000 0.299 0.000 1.081 52 F HN -0.114 nan 8.300 nan 0.000 0.605 53 E N 3.379 123.652 120.200 0.120 0.000 2.199 53 E HA 0.361 4.711 4.350 -0.000 0.000 0.265 53 E C -0.953 175.447 176.600 -0.335 0.000 0.882 53 E CA -0.857 55.380 56.400 -0.272 0.000 0.759 53 E CB 2.246 31.649 29.700 -0.496 0.000 1.148 53 E HN 0.577 nan 8.360 nan 0.000 0.412 54 V N 4.886 124.507 119.914 -0.489 0.000 2.530 54 V HA 0.195 4.314 4.120 -0.000 0.000 0.282 54 V C -1.645 174.326 176.094 -0.205 0.000 1.048 54 V CA -1.229 60.761 62.300 -0.517 0.000 0.997 54 V CB 0.502 32.145 31.823 -0.299 0.000 0.987 54 V HN 0.522 nan 8.190 nan 0.000 0.477 55 P HA 0.168 nan 4.420 nan 0.000 0.275 55 P C -0.673 176.705 177.300 0.131 0.000 1.228 55 P CA -0.440 62.669 63.100 0.014 0.000 0.786 55 P CB 0.605 32.351 31.700 0.076 0.000 0.927 56 D N 0.476 120.922 120.400 0.078 0.000 2.434 56 D HA 0.329 4.969 4.640 -0.000 0.000 0.252 56 D C -0.070 176.312 176.300 0.137 0.000 1.185 56 D CA 0.584 54.633 54.000 0.081 0.000 0.886 56 D CB 0.224 41.030 40.800 0.011 0.000 1.148 56 D HN 0.434 nan 8.370 nan 0.000 0.483 57 A N 2.084 124.980 122.820 0.127 0.000 2.344 57 A HA 0.969 5.289 4.320 -0.000 0.000 0.307 57 A C 0.575 178.113 177.584 -0.075 0.000 1.151 57 A CA 0.143 52.199 52.037 0.032 0.000 0.842 57 A CB 1.611 20.513 19.000 -0.163 0.000 1.350 57 A HN 0.800 nan 8.150 nan 0.000 0.459 58 G N -1.839 106.877 108.800 -0.139 0.000 2.233 58 G HA2 0.369 4.329 3.960 -0.000 0.000 0.162 58 G HA3 0.369 4.329 3.960 -0.000 0.000 0.162 58 G C -1.023 173.341 174.900 -0.892 0.000 1.327 58 G CA -0.053 44.809 45.100 -0.398 0.000 1.187 58 G HN 1.509 nan 8.290 nan 0.000 0.479 59 V N 1.229 120.516 119.914 -1.044 0.000 2.465 59 V HA 0.572 4.692 4.120 -0.000 0.000 0.279 59 V C 1.460 177.283 176.094 -0.453 0.000 1.045 59 V CA 1.110 62.766 62.300 -1.073 0.000 0.938 59 V CB 0.346 31.694 31.823 -0.791 0.000 0.986 59 V HN 2.725 nan 8.190 nan 0.000 0.467 60 A N 4.695 127.342 122.820 -0.290 0.000 2.860 60 A HA -0.193 4.126 4.320 -0.000 0.000 0.267 60 A C 0.051 177.583 177.584 -0.088 0.000 1.421 60 A CA 0.898 52.864 52.037 -0.119 0.000 0.831 60 A CB -2.128 16.814 19.000 -0.096 0.000 1.041 60 A HN 0.716 nan 8.150 nan 0.000 0.623 61 I N 0.711 121.222 120.570 -0.098 0.000 2.307 61 I HA 0.189 4.358 4.170 -0.000 0.000 0.289 61 I C 0.439 176.563 176.117 0.011 0.000 1.021 61 I CA -0.219 61.055 61.300 -0.043 0.000 1.224 61 I CB 1.351 39.319 38.000 -0.054 0.000 1.376 61 I HN 0.276 nan 8.210 nan 0.000 0.470 62 Q N 7.652 127.469 119.800 0.027 0.000 2.963 62 Q HA 0.368 4.708 4.340 -0.000 0.000 0.262 62 Q C -0.542 175.507 176.000 0.082 0.000 1.318 62 Q CA -0.280 55.555 55.803 0.053 0.000 1.089 62 Q CB 0.968 29.730 28.738 0.040 0.000 1.424 62 Q HN 0.615 nan 8.270 nan 0.000 0.560 63 L N 1.656 122.949 121.223 0.117 0.000 2.349 63 L HA 0.164 4.504 4.340 -0.000 0.000 0.275 63 L C 0.895 177.926 176.870 0.268 0.000 1.115 63 L CA -0.183 54.764 54.840 0.179 0.000 0.820 63 L CB 0.944 43.141 42.059 0.230 0.000 1.135 63 L HN 0.396 nan 8.230 nan 0.000 0.445 64 S N 2.147 117.952 115.700 0.175 0.000 2.610 64 S HA 0.238 4.707 4.470 -0.000 0.000 0.273 64 S C 0.774 175.432 174.600 0.097 0.000 1.274 64 S CA -0.770 57.491 58.200 0.101 0.000 1.023 64 S CB 1.517 64.714 63.200 -0.005 0.000 0.962 64 S HN 0.610 nan 8.310 nan 0.000 0.523 65 K N 1.095 121.420 120.400 -0.125 0.000 2.103 65 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 65 K C 2.441 179.020 176.600 -0.034 0.000 1.048 65 K CA 1.630 57.815 56.287 -0.170 0.000 0.930 65 K CB -0.254 32.042 32.500 -0.340 0.000 0.716 65 K HN 0.762 nan 8.250 nan 0.000 0.444 66 R N 0.898 121.378 120.500 -0.032 0.000 2.189 66 R HA -0.115 4.225 4.340 -0.000 0.000 0.223 66 R C 0.709 177.127 176.300 0.197 0.000 1.092 66 R CA 1.641 57.768 56.100 0.045 0.000 0.989 66 R CB -0.232 30.030 30.300 -0.063 0.000 0.876 66 R HN 0.111 nan 8.270 nan 0.000 0.457 67 D N 0.969 121.467 120.400 0.164 0.000 2.224 67 D HA -0.054 4.585 4.640 -0.000 0.000 0.205 67 D C 2.011 178.496 176.300 0.310 0.000 0.965 67 D CA 0.963 55.118 54.000 0.259 0.000 0.852 67 D CB 0.171 41.077 40.800 0.177 0.000 0.947 67 D HN 0.144 nan 8.370 nan 0.000 0.494 68 V N 0.737 120.748 119.914 0.161 0.000 2.374 68 V HA -0.086 4.034 4.120 -0.000 0.000 0.241 68 V C 1.917 177.903 176.094 -0.180 0.000 1.034 68 V CA 1.085 63.384 62.300 -0.001 0.000 1.037 68 V CB -0.124 31.689 31.823 -0.017 0.000 0.682 68 V HN 0.134 nan 8.190 nan 0.000 0.463 69 V N -0.834 118.994 119.914 -0.143 0.000 3.023 69 V HA 0.173 4.293 4.120 -0.000 0.000 0.384 69 V C 1.623 177.625 176.094 -0.154 0.000 1.289 69 V CA -0.180 61.952 62.300 -0.280 0.000 1.383 69 V CB -1.571 30.131 31.823 -0.202 0.000 1.388 69 V HN 0.607 nan 8.190 nan 0.000 0.551 70 Y N 0.057 120.338 120.300 -0.032 0.000 2.242 70 Y HA 0.222 4.772 4.550 -0.000 0.000 0.291 70 Y C -0.663 175.229 175.900 -0.013 0.000 1.137 70 Y CA 0.672 58.794 58.100 0.038 0.000 1.181 70 Y CB -2.030 36.500 38.460 0.117 0.000 0.989 70 Y HN 0.374 nan 8.280 nan 0.000 0.527 71 P HA -0.072 nan 4.420 nan 0.000 0.215 71 P C 1.798 179.027 177.300 -0.119 0.000 1.157 71 P CA 2.550 65.505 63.100 -0.240 0.000 0.859 71 P CB -0.195 31.311 31.700 -0.323 0.000 0.786 72 A N 0.221 122.933 122.820 -0.180 0.000 1.908 72 A HA -0.227 4.092 4.320 -0.000 0.000 0.218 72 A C 2.290 179.823 177.584 -0.085 0.000 1.181 72 A CA 1.547 53.515 52.037 -0.116 0.000 0.627 72 A CB -1.021 17.896 19.000 -0.138 0.000 0.818 72 A HN -0.002 nan 8.150 nan 0.000 0.445 73 R N -0.497 119.969 120.500 -0.057 0.000 2.075 73 R HA -0.039 4.300 4.340 -0.000 0.000 0.232 73 R C 2.038 178.310 176.300 -0.047 0.000 1.126 73 R CA 1.410 57.491 56.100 -0.032 0.000 0.963 73 R CB -0.806 29.510 30.300 0.028 0.000 0.858 73 R HN 0.659 nan 8.270 nan 0.000 0.435 74 I N 1.010 121.571 120.570 -0.015 0.000 2.179 74 I HA -0.297 3.872 4.170 -0.000 0.000 0.242 74 I C 2.360 178.463 176.117 -0.023 0.000 1.088 74 I CA 1.290 62.580 61.300 -0.016 0.000 1.357 74 I CB -0.345 37.665 38.000 0.015 0.000 1.051 74 I HN 0.058 nan 8.210 nan 0.000 0.409 75 L N 0.184 121.405 121.223 -0.003 0.000 2.046 75 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 75 L C 2.539 179.362 176.870 -0.079 0.000 1.077 75 L CA 1.444 56.314 54.840 0.050 0.000 0.747 75 L CB -0.496 41.596 42.059 0.056 0.000 0.896 75 L HN 0.214 nan 8.230 nan 0.000 0.432 76 I N -0.101 120.334 120.570 -0.224 0.000 2.208 76 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 76 I C 2.408 178.264 176.117 -0.435 0.000 1.097 76 I CA 1.593 62.569 61.300 -0.539 0.000 1.363 76 I CB -0.180 37.387 38.000 -0.722 0.000 1.051 76 I HN 0.160 nan 8.210 nan 0.000 0.413 77 I N -0.395 120.031 120.570 -0.241 0.000 2.226 77 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 77 I C 2.436 178.467 176.117 -0.143 0.000 1.100 77 I CA 1.151 62.358 61.300 -0.156 0.000 1.374 77 I CB -0.299 37.648 38.000 -0.088 0.000 1.057 77 I HN 0.002 nan 8.210 nan 0.000 0.413 78 V N 0.489 120.320 119.914 -0.138 0.000 2.307 78 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 78 V C 2.364 178.308 176.094 -0.251 0.000 1.045 78 V CA 1.620 63.812 62.300 -0.179 0.000 1.024 78 V CB -0.566 31.144 31.823 -0.188 0.000 0.651 78 V HN 0.352 nan 8.190 nan 0.000 0.449 79 L N 1.290 122.370 121.223 -0.237 0.000 2.012 79 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 79 L C 2.713 179.219 176.870 -0.606 0.000 1.073 79 L CA 2.685 57.273 54.840 -0.419 0.000 0.748 79 L CB -0.859 40.960 42.059 -0.400 0.000 0.891 79 L HN 0.524 nan 8.230 nan 0.000 0.431 80 S N -1.657 113.838 115.700 -0.343 0.000 2.382 80 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 80 S C 1.803 176.403 174.600 -0.001 0.000 1.027 80 S CA 0.970 59.134 58.200 -0.060 0.000 0.991 80 S CB -0.629 62.610 63.200 0.064 0.000 0.823 80 S HN 0.537 nan 8.310 nan 0.000 0.469 81 E N 1.401 121.564 120.200 -0.063 0.000 2.150 81 E HA 0.041 4.391 4.350 -0.000 0.000 0.193 81 E C 2.067 178.707 176.600 0.068 0.000 0.985 81 E CA 0.904 57.297 56.400 -0.011 0.000 0.814 81 E CB -0.443 29.279 29.700 0.036 0.000 0.752 81 E HN 0.635 nan 8.360 nan 0.000 0.466 82 M N -0.852 118.728 119.600 -0.032 0.000 2.117 82 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 82 M C 1.991 178.402 176.300 0.185 0.000 1.065 82 M CA 1.369 56.678 55.300 0.015 0.000 1.114 82 M CB -0.267 32.246 32.600 -0.145 0.000 1.361 82 M HN 0.159 nan 8.290 nan 0.000 0.408 83 W N 0.239 121.571 121.300 0.053 0.000 2.418 83 W HA -0.005 4.655 4.660 -0.000 0.000 0.292 83 W C 2.472 178.935 176.519 -0.092 0.000 1.213 83 W CA 0.736 58.074 57.345 -0.012 0.000 1.283 83 W CB -1.122 28.394 29.460 0.093 0.000 1.119 83 W HN 0.277 nan 8.180 nan 0.000 0.542 84 R N -0.390 120.186 120.500 0.127 0.000 2.105 84 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 84 R C 1.669 177.845 176.300 -0.207 0.000 1.135 84 R CA 1.508 57.537 56.100 -0.117 0.000 0.967 84 R CB -0.627 29.493 30.300 -0.299 0.000 0.861 84 R HN 0.031 nan 8.270 nan 0.000 0.442 85 F N -0.505 119.512 119.950 0.110 0.000 2.765 85 F HA 0.293 4.820 4.527 0.000 0.000 0.302 85 F C 1.464 177.344 175.800 0.134 0.000 1.111 85 F CA 0.597 58.685 58.000 0.147 0.000 1.359 85 F CB 0.633 39.754 39.000 0.201 0.000 1.097 85 F HN 0.253 nan 8.300 nan 0.000 0.577 86 G N 0.938 109.858 108.800 0.201 0.000 2.160 86 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.251 86 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.251 86 G C 0.324 175.312 174.900 0.147 0.000 1.008 86 G CA -0.058 45.109 45.100 0.111 0.000 0.724 86 G HN 0.345 nan 8.290 nan 0.000 0.514 87 L N 1.285 122.620 121.223 0.186 0.000 2.480 87 L HA 0.259 4.599 4.340 -0.000 0.000 0.243 87 L C 1.973 178.954 176.870 0.186 0.000 1.315 87 L CA 0.154 55.073 54.840 0.131 0.000 1.231 87 L CB 0.020 42.100 42.059 0.036 0.000 1.444 87 L HN 0.176 nan 8.230 nan 0.000 0.409 88 T N -0.778 113.885 114.554 0.182 0.000 2.857 88 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 88 T C 1.893 176.722 174.700 0.215 0.000 1.048 88 T CA 1.190 63.431 62.100 0.235 0.000 1.139 88 T CB 0.121 69.054 68.868 0.109 0.000 0.874 88 T HN 0.415 nan 8.240 nan 0.000 0.455 89 K N 0.915 121.401 120.400 0.142 0.000 2.167 89 K HA 0.021 4.341 4.320 -0.000 0.000 0.203 89 K C 2.365 179.037 176.600 0.121 0.000 1.052 89 K CA 0.608 56.966 56.287 0.118 0.000 0.956 89 K CB -0.073 32.475 32.500 0.081 0.000 0.735 89 K HN 0.379 nan 8.250 nan 0.000 0.451 90 Q N 1.357 121.223 119.800 0.110 0.000 2.172 90 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 90 Q C 2.037 178.122 176.000 0.143 0.000 0.964 90 Q CA 1.536 57.393 55.803 0.089 0.000 0.855 90 Q CB 0.073 28.825 28.738 0.024 0.000 0.918 90 Q HN 0.259 nan 8.270 nan 0.000 0.444 91 S N -0.002 115.810 115.700 0.187 0.000 2.382 91 S HA -0.233 4.237 4.470 -0.000 0.000 0.228 91 S C 1.806 176.593 174.600 0.312 0.000 1.027 91 S CA 1.371 59.733 58.200 0.269 0.000 0.991 91 S CB -0.365 63.048 63.200 0.355 0.000 0.823 91 S HN 0.538 nan 8.310 nan 0.000 0.469 92 E N 0.711 121.063 120.200 0.253 0.000 2.106 92 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 92 E C 1.959 178.634 176.600 0.124 0.000 0.984 92 E CA 1.229 57.739 56.400 0.184 0.000 0.806 92 E CB -0.160 29.629 29.700 0.148 0.000 0.750 92 E HN 0.622 nan 8.360 nan 0.000 0.458 93 S N -0.004 115.774 115.700 0.130 0.000 2.395 93 S HA -0.075 4.394 4.470 -0.000 0.000 0.225 93 S C 1.413 176.086 174.600 0.122 0.000 1.027 93 S CA 0.494 58.753 58.200 0.098 0.000 0.965 93 S CB -0.297 62.955 63.200 0.087 0.000 0.812 93 S HN 0.368 nan 8.310 nan 0.000 0.482 94 F N 2.605 122.563 119.950 0.014 0.000 2.126 94 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 94 F C 1.658 177.463 175.800 0.008 0.000 1.096 94 F CA 1.330 59.332 58.000 0.004 0.000 1.255 94 F CB -0.419 38.578 39.000 -0.007 0.000 0.997 94 F HN 0.102 nan 8.300 nan 0.000 0.479 95 L N -0.340 120.818 121.223 -0.108 0.000 2.109 95 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 95 L C 2.794 179.540 176.870 -0.207 0.000 1.086 95 L CA 0.882 55.589 54.840 -0.222 0.000 0.760 95 L CB -1.122 40.929 42.059 -0.014 0.000 0.910 95 L HN 0.225 nan 8.230 nan 0.000 0.437 96 A N -0.311 122.441 122.820 -0.114 0.000 1.908 96 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 96 A C 2.243 179.750 177.584 -0.127 0.000 1.181 96 A CA 1.597 53.569 52.037 -0.108 0.000 0.627 96 A CB -0.427 18.543 19.000 -0.050 0.000 0.818 96 A HN 0.471 nan 8.150 nan 0.000 0.445 97 Q N -0.641 119.083 119.800 -0.126 0.000 2.119 97 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 97 Q C 2.227 178.121 176.000 -0.177 0.000 0.972 97 Q CA 1.467 57.197 55.803 -0.122 0.000 0.847 97 Q CB -0.355 28.337 28.738 -0.077 0.000 0.903 97 Q HN 0.508 nan 8.270 nan 0.000 0.433 98 V N 1.468 121.214 119.914 -0.281 0.000 2.255 98 V HA -0.282 3.837 4.120 -0.000 0.000 0.247 98 V C 2.308 178.283 176.094 -0.198 0.000 1.051 98 V CA 1.650 63.788 62.300 -0.270 0.000 1.018 98 V CB -0.557 31.040 31.823 -0.376 0.000 0.641 98 V HN 0.308 nan 8.190 nan 0.000 0.445 99 L N -0.460 120.629 121.223 -0.225 0.000 2.012 99 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 99 L C 2.636 179.399 176.870 -0.178 0.000 1.073 99 L CA 2.178 56.880 54.840 -0.230 0.000 0.748 99 L CB -1.138 40.739 42.059 -0.302 0.000 0.891 99 L HN 0.364 nan 8.230 nan 0.000 0.431 100 T N -1.265 113.197 114.554 -0.154 0.000 2.684 100 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 100 T C 1.882 176.504 174.700 -0.130 0.000 1.036 100 T CA 2.075 64.103 62.100 -0.120 0.000 1.148 100 T CB -0.412 68.400 68.868 -0.094 0.000 0.863 100 T HN 0.365 nan 8.240 nan 0.000 0.436 101 T N 1.937 116.406 114.554 -0.142 0.000 2.777 101 T HA 0.078 4.428 4.350 -0.000 0.000 0.266 101 T C 2.026 176.575 174.700 -0.251 0.000 1.040 101 T CA 0.844 62.855 62.100 -0.148 0.000 1.141 101 T CB -0.382 68.418 68.868 -0.114 0.000 0.868 101 T HN 0.314 nan 8.240 nan 0.000 0.444 102 I N 0.916 121.294 120.570 -0.319 0.000 2.226 102 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 102 I C 2.834 178.674 176.117 -0.462 0.000 1.100 102 I CA 1.335 62.299 61.300 -0.560 0.000 1.374 102 I CB -0.385 37.336 38.000 -0.465 0.000 1.057 102 I HN 0.289 nan 8.210 nan 0.000 0.413 103 Q N 1.461 121.102 119.800 -0.265 0.000 2.050 103 Q HA -0.278 4.061 4.340 -0.000 0.000 0.202 103 Q C 2.235 178.137 176.000 -0.162 0.000 0.980 103 Q CA 1.871 57.565 55.803 -0.182 0.000 0.840 103 Q CB -0.016 28.655 28.738 -0.111 0.000 0.898 103 Q HN 0.293 nan 8.270 nan 0.000 0.424 104 K N -0.561 119.752 120.400 -0.146 0.000 2.063 104 K HA -0.140 4.179 4.320 -0.000 0.000 0.208 104 K C 1.877 178.411 176.600 -0.109 0.000 1.048 104 K CA 1.408 57.635 56.287 -0.100 0.000 0.928 104 K CB -0.068 32.388 32.500 -0.072 0.000 0.713 104 K HN 0.123 nan 8.250 nan 0.000 0.442 105 V N 0.471 120.266 119.914 -0.198 0.000 2.332 105 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 105 V C 2.226 178.214 176.094 -0.176 0.000 1.055 105 V CA 1.706 63.887 62.300 -0.199 0.000 1.038 105 V CB -0.177 31.392 31.823 -0.423 0.000 0.651 105 V HN 0.199 nan 8.190 nan 0.000 0.450 106 V N -0.413 119.333 119.914 -0.279 0.000 2.427 106 V HA -0.226 3.893 4.120 -0.000 0.000 0.248 106 V C 2.501 178.595 176.094 -0.000 0.000 1.051 106 V CA 2.396 64.617 62.300 -0.131 0.000 1.048 106 V CB -0.896 30.840 31.823 -0.146 0.000 0.666 106 V HN 0.608 nan 8.190 nan 0.000 0.456 107 T N -0.444 114.095 114.554 -0.025 0.000 2.881 107 T HA -0.224 4.126 4.350 -0.000 0.000 0.270 107 T C 1.709 176.430 174.700 0.034 0.000 1.068 107 T CA 1.291 63.397 62.100 0.010 0.000 1.131 107 T CB -0.208 68.654 68.868 -0.010 0.000 0.871 107 T HN 0.560 nan 8.240 nan 0.000 0.479 108 Q N -0.227 119.598 119.800 0.042 0.000 2.360 108 Q HA 0.207 4.547 4.340 -0.000 0.000 0.202 108 Q C -0.338 175.727 176.000 0.108 0.000 0.915 108 Q CA -0.351 55.492 55.803 0.068 0.000 0.943 108 Q CB 0.117 28.896 28.738 0.068 0.000 1.064 108 Q HN 0.279 nan 8.270 nan 0.000 0.511 109 L N 2.583 123.889 121.223 0.138 0.000 2.525 109 L HA -0.007 4.333 4.340 -0.000 0.000 0.278 109 L C 0.176 177.139 176.870 0.156 0.000 1.218 109 L CA 1.185 56.141 54.840 0.194 0.000 0.878 109 L CB -0.033 42.182 42.059 0.260 0.000 1.127 109 L HN 0.132 nan 8.230 nan 0.000 0.492 110 K N 1.580 122.069 120.400 0.150 0.000 2.607 110 K HA 0.757 5.077 4.320 -0.000 0.000 0.287 110 K C 0.022 176.688 176.600 0.110 0.000 0.996 110 K CA -0.522 55.832 56.287 0.112 0.000 0.876 110 K CB 0.923 33.472 32.500 0.081 0.000 1.496 110 K HN 0.721 nan 8.250 nan 0.000 0.415 111 G N 1.475 110.330 108.800 0.091 0.000 2.539 111 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.256 111 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.256 111 G C 0.132 175.092 174.900 0.100 0.000 1.233 111 G CA 0.291 45.442 45.100 0.086 0.000 0.936 111 G HN 0.716 nan 8.290 nan 0.000 0.571 112 N N 1.073 119.827 118.700 0.089 0.000 2.309 112 N HA -0.053 4.687 4.740 -0.000 0.000 0.182 112 N C 1.267 176.838 175.510 0.101 0.000 1.018 112 N CA 1.553 54.657 53.050 0.089 0.000 0.876 112 N CB -0.184 38.344 38.487 0.068 0.000 0.972 112 N HN 0.515 nan 8.380 nan 0.000 0.434 113 D N 0.973 121.440 120.400 0.112 0.000 2.349 113 D HA 0.019 4.659 4.640 -0.000 0.000 0.224 113 D C 1.930 178.358 176.300 0.214 0.000 1.029 113 D CA -0.152 53.935 54.000 0.144 0.000 0.879 113 D CB 0.081 40.962 40.800 0.134 0.000 0.906 113 D HN 0.212 nan 8.370 nan 0.000 0.528 114 L N 0.360 121.709 121.223 0.209 0.000 1.971 114 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 114 L C 2.080 179.214 176.870 0.441 0.000 1.072 114 L CA 1.392 56.404 54.840 0.288 0.000 0.758 114 L CB -0.188 41.988 42.059 0.195 0.000 0.889 114 L HN 0.009 nan 8.230 nan 0.000 0.433 115 I N -0.019 120.738 120.570 0.312 0.000 2.090 115 I HA -0.204 3.966 4.170 -0.000 0.000 0.236 115 I C -0.373 175.958 176.117 0.356 0.000 1.064 115 I CA 1.241 62.768 61.300 0.379 0.000 1.324 115 I CB -1.700 36.342 38.000 0.071 0.000 1.044 115 I HN 0.249 nan 8.210 nan 0.000 0.399 116 P HA -0.118 nan 4.420 nan 0.000 0.215 116 P C 1.727 179.256 177.300 0.382 0.000 1.153 116 P CA 1.641 64.933 63.100 0.321 0.000 0.853 116 P CB -0.056 31.806 31.700 0.270 0.000 0.788 117 S N -0.450 115.445 115.700 0.326 0.000 2.383 117 S HA -0.047 4.423 4.470 -0.000 0.000 0.227 117 S C 2.231 176.987 174.600 0.259 0.000 1.026 117 S CA 1.445 59.864 58.200 0.364 0.000 0.981 117 S CB -1.343 62.159 63.200 0.504 0.000 0.818 117 S HN 0.295 nan 8.310 nan 0.000 0.472 118 G N 1.457 110.304 108.800 0.078 0.000 2.421 118 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 118 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 118 G C 1.454 175.966 174.900 -0.647 0.000 1.171 118 G CA 1.017 45.748 45.100 -0.615 0.000 0.775 118 G HN 0.418 nan 8.290 nan 0.000 0.543 119 V N 0.547 120.238 119.914 -0.372 0.000 2.343 119 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 119 V C 2.331 178.478 176.094 0.088 0.000 1.051 119 V CA 1.816 64.046 62.300 -0.117 0.000 1.036 119 V CB -0.715 31.193 31.823 0.142 0.000 0.654 119 V HN 0.358 nan 8.190 nan 0.000 0.451 120 F N -0.010 119.929 119.950 -0.019 0.000 2.065 120 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 120 F C 2.049 177.554 175.800 -0.492 0.000 1.112 120 F CA 1.916 59.700 58.000 -0.360 0.000 1.212 120 F CB -0.452 38.249 39.000 -0.499 0.000 0.975 120 F HN 0.164 nan 8.300 nan 0.000 0.476 121 W N 0.319 121.499 121.300 -0.200 0.000 2.388 121 W HA -0.098 4.562 4.660 -0.000 0.000 0.294 121 W C 2.324 178.653 176.519 -0.317 0.000 1.212 121 W CA 0.860 58.008 57.345 -0.328 0.000 1.271 121 W CB -0.486 28.815 29.460 -0.265 0.000 1.126 121 W HN 0.013 nan 8.180 nan 0.000 0.535 122 L N -0.108 121.063 121.223 -0.086 0.000 2.046 122 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 122 L C 2.664 179.376 176.870 -0.264 0.000 1.077 122 L CA 1.304 56.045 54.840 -0.165 0.000 0.747 122 L CB -1.303 40.738 42.059 -0.029 0.000 0.896 122 L HN 0.003 nan 8.230 nan 0.000 0.432 123 A N 0.227 122.939 122.820 -0.180 0.000 1.877 123 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 123 A C 2.107 179.531 177.584 -0.266 0.000 1.186 123 A CA 1.899 53.833 52.037 -0.171 0.000 0.620 123 A CB -0.624 18.289 19.000 -0.144 0.000 0.822 123 A HN 0.460 nan 8.150 nan 0.000 0.443 124 N N -0.043 118.415 118.700 -0.404 0.000 2.188 124 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 124 N C 1.743 177.152 175.510 -0.169 0.000 1.018 124 N CA 1.586 54.421 53.050 -0.357 0.000 0.858 124 N CB -0.206 37.941 38.487 -0.566 0.000 0.989 124 N HN 0.281 nan 8.380 nan 0.000 0.426 125 V N 1.550 121.402 119.914 -0.104 0.000 2.427 125 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 125 V C 2.477 178.488 176.094 -0.138 0.000 1.051 125 V CA 1.241 63.502 62.300 -0.066 0.000 1.048 125 V CB -0.379 31.447 31.823 0.005 0.000 0.666 125 V HN 0.161 nan 8.190 nan 0.000 0.456 126 R N 0.962 121.323 120.500 -0.230 0.000 2.081 126 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 126 R C 2.131 178.430 176.300 -0.000 0.000 1.131 126 R CA 1.975 57.963 56.100 -0.187 0.000 0.960 126 R CB -0.620 29.469 30.300 -0.351 0.000 0.856 126 R HN 0.539 nan 8.270 nan 0.000 0.436 127 E N -0.069 120.114 120.200 -0.029 0.000 2.077 127 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 127 E C 1.857 178.523 176.600 0.110 0.000 0.989 127 E CA 1.584 58.034 56.400 0.084 0.000 0.800 127 E CB -0.250 29.452 29.700 0.004 0.000 0.746 127 E HN 0.425 nan 8.360 nan 0.000 0.452 128 L N -0.646 120.509 121.223 -0.113 0.000 2.044 128 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 128 L C 2.317 178.938 176.870 -0.415 0.000 1.075 128 L CA 1.318 55.950 54.840 -0.347 0.000 0.747 128 L CB -0.590 41.035 42.059 -0.724 0.000 0.903 128 L HN 0.251 nan 8.230 nan 0.000 0.435 129 Y N 0.660 120.693 120.300 -0.445 0.000 2.128 129 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 129 Y C 2.788 178.655 175.900 -0.055 0.000 1.154 129 Y CA 1.737 59.711 58.100 -0.210 0.000 1.149 129 Y CB -0.338 38.087 38.460 -0.059 0.000 0.976 129 Y HN 0.062 nan 8.280 nan 0.000 0.505 130 S N 0.203 115.922 115.700 0.031 0.000 2.370 130 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 130 S C 1.778 176.352 174.600 -0.045 0.000 1.033 130 S CA 1.493 59.753 58.200 0.100 0.000 1.011 130 S CB -0.897 62.533 63.200 0.384 0.000 0.852 130 S HN 0.612 nan 8.310 nan 0.000 0.457 131 F N 2.363 122.028 119.950 -0.474 0.000 2.146 131 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 131 F C 2.047 177.648 175.800 -0.331 0.000 1.096 131 F CA 0.877 58.298 58.000 -0.965 0.000 1.275 131 F CB -0.495 37.910 39.000 -0.991 0.000 1.008 131 F HN -0.029 nan 8.300 nan 0.000 0.480 132 V N -0.446 119.222 119.914 -0.411 0.000 2.427 132 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 132 V C 2.386 178.254 176.094 -0.376 0.000 1.051 132 V CA 1.516 63.614 62.300 -0.336 0.000 1.048 132 V CB -0.646 31.135 31.823 -0.069 0.000 0.666 132 V HN 0.271 nan 8.190 nan 0.000 0.456 133 V N -0.355 119.308 119.914 -0.419 0.000 2.427 133 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 133 V C 2.147 178.102 176.094 -0.232 0.000 1.051 133 V CA 2.269 64.366 62.300 -0.339 0.000 1.048 133 V CB -0.712 30.881 31.823 -0.383 0.000 0.666 133 V HN 0.615 nan 8.190 nan 0.000 0.456 134 F N 1.805 121.548 119.950 -0.345 0.000 2.102 134 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 134 F C 2.265 177.864 175.800 -0.335 0.000 1.105 134 F CA 1.569 59.408 58.000 -0.269 0.000 1.239 134 F CB -0.539 38.332 39.000 -0.216 0.000 0.991 134 F HN 0.066 nan 8.300 nan 0.000 0.474 135 A N 1.106 123.547 122.820 -0.632 0.000 1.877 135 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 135 A C 2.413 179.689 177.584 -0.514 0.000 1.186 135 A CA 1.720 53.381 52.037 -0.627 0.000 0.620 135 A CB -1.283 17.393 19.000 -0.540 0.000 0.822 135 A HN 0.572 nan 8.150 nan 0.000 0.443 136 L N -0.237 120.725 121.223 -0.436 0.000 2.017 136 L HA -0.231 4.108 4.340 -0.000 0.000 0.208 136 L C 2.518 179.201 176.870 -0.313 0.000 1.073 136 L CA 2.274 56.893 54.840 -0.368 0.000 0.745 136 L CB -0.530 41.357 42.059 -0.286 0.000 0.894 136 L HN 0.580 nan 8.230 nan 0.000 0.432 137 N N -0.315 118.205 118.700 -0.301 0.000 2.104 137 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 137 N C 1.760 177.112 175.510 -0.263 0.000 1.024 137 N CA 2.157 55.063 53.050 -0.241 0.000 0.853 137 N CB -0.115 38.250 38.487 -0.202 0.000 1.008 137 N HN 0.231 nan 8.380 nan 0.000 0.424 138 S N -0.207 115.253 115.700 -0.400 0.000 2.402 138 S HA 0.040 4.510 4.470 -0.000 0.000 0.229 138 S C 2.011 176.489 174.600 -0.203 0.000 1.021 138 S CA 0.675 58.667 58.200 -0.347 0.000 0.974 138 S CB -0.163 62.710 63.200 -0.546 0.000 0.800 138 S HN 0.355 nan 8.310 nan 0.000 0.484 139 I N 1.109 121.546 120.570 -0.221 0.000 2.546 139 I HA -0.082 4.088 4.170 -0.000 0.000 0.255 139 I C 1.803 177.912 176.117 -0.014 0.000 1.163 139 I CA 0.938 62.167 61.300 -0.119 0.000 1.457 139 I CB -0.158 37.656 38.000 -0.310 0.000 1.092 139 I HN 0.228 nan 8.210 nan 0.000 0.434 140 L N -0.667 120.506 121.223 -0.083 0.000 2.249 140 L HA -0.049 4.290 4.340 -0.000 0.000 0.207 140 L C 2.275 179.135 176.870 -0.017 0.000 1.090 140 L CA 0.989 55.816 54.840 -0.023 0.000 0.802 140 L CB -0.451 41.564 42.059 -0.074 0.000 0.947 140 L HN 0.144 nan 8.230 nan 0.000 0.453 141 T N -1.324 113.198 114.554 -0.054 0.000 3.035 141 T HA 0.059 4.409 4.350 -0.000 0.000 0.259 141 T C 0.560 175.237 174.700 -0.038 0.000 1.078 141 T CA 0.476 62.547 62.100 -0.048 0.000 1.132 141 T CB 0.153 68.982 68.868 -0.066 0.000 0.900 141 T HN 0.141 nan 8.240 nan 0.000 0.480 142 E N 1.908 122.085 120.200 -0.038 0.000 2.202 142 E HA 0.407 4.756 4.350 -0.000 0.000 0.272 142 E C -0.652 175.928 176.600 -0.034 0.000 0.951 142 E CA -0.389 55.993 56.400 -0.031 0.000 0.813 142 E CB 1.439 31.123 29.700 -0.026 0.000 1.151 142 E HN 0.448 nan 8.360 nan 0.000 0.398 143 E N 1.143 121.319 120.200 -0.040 0.000 2.175 143 E HA 0.271 4.620 4.350 -0.000 0.000 0.278 143 E C -0.204 176.375 176.600 -0.034 0.000 0.969 143 E CA -0.449 55.917 56.400 -0.057 0.000 0.796 143 E CB 1.076 30.738 29.700 -0.063 0.000 1.104 143 E HN 0.319 nan 8.360 nan 0.000 0.395 150 T N 1.223 115.793 114.554 0.028 0.000 2.802 150 T HA 0.150 4.500 4.350 -0.000 0.000 0.305 150 T C 0.897 175.635 174.700 0.064 0.000 1.053 150 T CA 0.272 62.390 62.100 0.031 0.000 1.058 150 T CB 0.604 69.492 68.868 0.033 0.000 0.988 150 T HN 0.247 nan 8.240 nan 0.000 0.539 151 D N -0.389 120.044 120.400 0.054 0.000 2.347 151 D HA -0.029 4.611 4.640 -0.000 0.000 0.215 151 D C 1.543 177.926 176.300 0.138 0.000 0.976 151 D CA 0.233 54.298 54.000 0.109 0.000 0.884 151 D CB -0.065 40.767 40.800 0.054 0.000 0.915 151 D HN 0.524 nan 8.370 nan 0.000 0.526 152 E N 0.718 120.970 120.200 0.085 0.000 2.170 152 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 152 E C 1.642 178.282 176.600 0.065 0.000 0.981 152 E CA 0.771 57.210 56.400 0.064 0.000 0.830 152 E CB 0.013 29.737 29.700 0.040 0.000 0.775 152 E HN 0.169 nan 8.360 nan 0.000 0.470 153 E N -0.279 119.966 120.200 0.075 0.000 2.047 153 E HA -0.193 4.156 4.350 -0.000 0.000 0.191 153 E C 1.957 178.623 176.600 0.109 0.000 0.987 153 E CA 0.995 57.435 56.400 0.067 0.000 0.799 153 E CB -0.662 29.066 29.700 0.047 0.000 0.752 153 E HN 0.388 nan 8.360 nan 0.000 0.449 154 Y N 2.546 122.861 120.300 0.026 0.000 2.128 154 Y HA -0.265 4.284 4.550 -0.000 0.000 0.284 154 Y C 2.498 178.422 175.900 0.041 0.000 1.154 154 Y CA 2.313 60.445 58.100 0.053 0.000 1.149 154 Y CB -0.134 38.339 38.460 0.021 0.000 0.976 154 Y HN -0.055 nan 8.280 nan 0.000 0.505 155 K N 0.326 120.720 120.400 -0.011 0.000 2.097 155 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 155 K C 1.773 178.297 176.600 -0.126 0.000 1.049 155 K CA 2.087 58.309 56.287 -0.109 0.000 0.933 155 K CB -0.258 32.247 32.500 0.008 0.000 0.717 155 K HN 0.507 nan 8.250 nan 0.000 0.442 156 E N -0.891 119.280 120.200 -0.048 0.000 2.285 156 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 156 E C 1.525 178.110 176.600 -0.024 0.000 0.997 156 E CA 0.530 56.913 56.400 -0.028 0.000 0.845 156 E CB -0.013 29.693 29.700 0.011 0.000 0.782 156 E HN 0.369 nan 8.360 nan 0.000 0.491 157 Y N 0.860 121.020 120.300 -0.232 0.000 2.231 157 Y HA -0.092 4.458 4.550 -0.000 0.000 0.294 157 Y C 2.062 177.720 175.900 -0.404 0.000 1.120 157 Y CA 0.508 58.418 58.100 -0.316 0.000 1.141 157 Y CB -0.336 37.940 38.460 -0.307 0.000 1.022 157 Y HN -0.224 nan 8.280 nan 0.000 0.523 158 V N -0.630 118.915 119.914 -0.616 0.000 2.324 158 V HA -0.315 3.804 4.120 -0.000 0.000 0.250 158 V C 2.654 178.510 176.094 -0.397 0.000 1.060 158 V CA 2.220 64.151 62.300 -0.615 0.000 1.042 158 V CB -1.137 30.320 31.823 -0.609 0.000 0.650 158 V HN 0.455 nan 8.190 nan 0.000 0.450 159 S N -0.475 115.058 115.700 -0.278 0.000 2.368 159 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 159 S C 1.908 176.423 174.600 -0.141 0.000 1.030 159 S CA 1.917 60.016 58.200 -0.169 0.000 0.999 159 S CB -0.302 62.833 63.200 -0.109 0.000 0.844 159 S HN 0.486 nan 8.310 nan 0.000 0.459 160 L N 1.372 122.510 121.223 -0.141 0.000 2.056 160 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 160 L C 2.149 178.959 176.870 -0.100 0.000 1.078 160 L CA 1.632 56.431 54.840 -0.069 0.000 0.749 160 L CB -0.513 41.551 42.059 0.007 0.000 0.901 160 L HN 0.197 nan 8.230 nan 0.000 0.433 161 V N -0.771 118.971 119.914 -0.287 0.000 2.548 161 V HA -0.218 3.902 4.120 -0.000 0.000 0.249 161 V C 2.449 178.447 176.094 -0.161 0.000 1.055 161 V CA 2.005 64.136 62.300 -0.281 0.000 1.065 161 V CB -0.930 30.522 31.823 -0.619 0.000 0.681 161 V HN 0.535 nan 8.190 nan 0.000 0.462 162 T N -0.528 113.917 114.554 -0.182 0.000 2.746 162 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 162 T C 1.880 176.553 174.700 -0.045 0.000 1.039 162 T CA 1.744 63.775 62.100 -0.115 0.000 1.142 162 T CB -0.170 68.622 68.868 -0.127 0.000 0.866 162 T HN 0.571 nan 8.240 nan 0.000 0.444 163 E N 0.255 120.430 120.200 -0.041 0.000 2.106 163 E HA -0.103 4.246 4.350 -0.000 0.000 0.192 163 E C 2.120 178.734 176.600 0.022 0.000 0.984 163 E CA 0.640 57.033 56.400 -0.011 0.000 0.806 163 E CB -0.101 29.589 29.700 -0.016 0.000 0.750 163 E HN 0.247 nan 8.360 nan 0.000 0.458 164 L N 1.688 122.944 121.223 0.055 0.000 2.093 164 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 164 L C 2.275 179.277 176.870 0.220 0.000 1.085 164 L CA 1.840 56.759 54.840 0.131 0.000 0.755 164 L CB -0.463 41.745 42.059 0.249 0.000 0.904 164 L HN -0.032 nan 8.230 nan 0.000 0.435 165 K N -0.656 119.847 120.400 0.172 0.000 2.026 165 K HA -0.216 4.103 4.320 -0.000 0.000 0.208 165 K C 1.693 178.471 176.600 0.297 0.000 1.048 165 K CA 1.956 58.384 56.287 0.235 0.000 0.929 165 K CB -0.223 32.323 32.500 0.077 0.000 0.713 165 K HN 0.308 nan 8.250 nan 0.000 0.439 166 D N 1.165 121.654 120.400 0.149 0.000 2.149 166 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 166 D C 1.572 177.912 176.300 0.066 0.000 0.990 166 D CA 1.210 55.267 54.000 0.096 0.000 0.839 166 D CB -0.359 40.461 40.800 0.034 0.000 0.948 166 D HN 0.310 nan 8.370 nan 0.000 0.460 167 D N -0.581 119.837 120.400 0.029 0.000 2.144 167 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 167 D C 1.858 178.097 176.300 -0.102 0.000 0.978 167 D CA 0.538 54.488 54.000 -0.082 0.000 0.833 167 D CB -0.293 40.390 40.800 -0.194 0.000 0.961 167 D HN 0.207 nan 8.370 nan 0.000 0.470 168 F N 1.202 121.219 119.950 0.111 0.000 2.293 168 F HA 0.004 4.531 4.527 -0.000 0.000 0.297 168 F C 2.372 178.179 175.800 0.013 0.000 1.089 168 F CA 0.561 58.636 58.000 0.124 0.000 1.377 168 F CB -0.245 38.918 39.000 0.272 0.000 1.051 168 F HN -0.050 nan 8.300 nan 0.000 0.511 169 E N 0.479 120.765 120.200 0.144 0.000 2.058 169 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 169 E C 2.326 178.925 176.600 -0.001 0.000 0.997 169 E CA 1.298 57.628 56.400 -0.117 0.000 0.801 169 E CB -0.185 29.485 29.700 -0.050 0.000 0.746 169 E HN 0.295 nan 8.360 nan 0.000 0.450 170 A N 1.183 124.021 122.820 0.030 0.000 1.902 170 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 170 A C 2.184 179.829 177.584 0.102 0.000 1.181 170 A CA 1.392 53.460 52.037 0.051 0.000 0.623 170 A CB -0.737 18.265 19.000 0.003 0.000 0.818 170 A HN 0.404 nan 8.150 nan 0.000 0.443 171 L N -0.143 121.115 121.223 0.058 0.000 2.042 171 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 171 L C 2.608 179.538 176.870 0.099 0.000 1.076 171 L CA 2.637 57.512 54.840 0.058 0.000 0.749 171 L CB -0.761 41.319 42.059 0.035 0.000 0.893 171 L HN 0.358 nan 8.230 nan 0.000 0.432 172 S N -1.751 114.010 115.700 0.100 0.000 2.356 172 S HA -0.302 4.167 4.470 -0.000 0.000 0.223 172 S C 2.112 176.818 174.600 0.176 0.000 1.032 172 S CA 1.507 59.748 58.200 0.068 0.000 1.005 172 S CB -0.733 62.432 63.200 -0.058 0.000 0.867 172 S HN 0.633 nan 8.310 nan 0.000 0.449 173 Y N 2.449 122.792 120.300 0.072 0.000 2.128 173 Y HA -0.174 4.376 4.550 -0.000 0.000 0.284 173 Y C 2.044 178.049 175.900 0.176 0.000 1.154 173 Y CA 2.352 60.531 58.100 0.132 0.000 1.149 173 Y CB -0.799 37.705 38.460 0.072 0.000 0.976 173 Y HN 0.453 nan 8.280 nan 0.000 0.505 174 N N 0.080 118.923 118.700 0.238 0.000 2.084 174 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 174 N C 1.931 177.491 175.510 0.083 0.000 1.030 174 N CA 1.724 54.856 53.050 0.135 0.000 0.849 174 N CB -0.338 38.220 38.487 0.119 0.000 1.012 174 N HN 0.573 nan 8.380 nan 0.000 0.423 175 I N -1.789 118.841 120.570 0.100 0.000 2.439 175 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 175 I C 2.237 178.467 176.117 0.189 0.000 1.139 175 I CA 0.954 62.313 61.300 0.099 0.000 1.438 175 I CB -0.566 37.458 38.000 0.040 0.000 1.085 175 I HN 0.050 nan 8.210 nan 0.000 0.427 176 Y N 2.804 123.176 120.300 0.120 0.000 2.128 176 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 176 Y C 2.478 178.493 175.900 0.191 0.000 1.154 176 Y CA 2.020 60.251 58.100 0.218 0.000 1.149 176 Y CB -0.489 38.084 38.460 0.188 0.000 0.976 176 Y HN 0.223 nan 8.280 nan 0.000 0.505 177 N N 0.268 119.010 118.700 0.069 0.000 2.188 177 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 177 N C 1.946 177.458 175.510 0.003 0.000 1.018 177 N CA 1.781 54.827 53.050 -0.006 0.000 0.858 177 N CB -0.248 38.172 38.487 -0.112 0.000 0.989 177 N HN 0.429 nan 8.380 nan 0.000 0.426 178 I N -0.381 120.214 120.570 0.041 0.000 2.179 178 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 178 I C 2.355 178.521 176.117 0.082 0.000 1.088 178 I CA 1.060 62.392 61.300 0.053 0.000 1.357 178 I CB -0.208 37.831 38.000 0.064 0.000 1.051 178 I HN 0.229 nan 8.210 nan 0.000 0.409 179 W N 1.052 122.302 121.300 -0.082 0.000 2.381 179 W HA -0.200 4.459 4.660 -0.000 0.000 0.301 179 W C 2.222 178.649 176.519 -0.152 0.000 1.205 179 W CA 0.999 58.293 57.345 -0.085 0.000 1.285 179 W CB -0.354 29.076 29.460 -0.051 0.000 1.133 179 W HN 0.038 nan 8.180 nan 0.000 0.521 180 L N 1.815 122.859 121.223 -0.300 0.000 2.083 180 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 180 L C 2.463 179.113 176.870 -0.366 0.000 1.083 180 L CA 2.257 56.778 54.840 -0.531 0.000 0.752 180 L CB -1.286 40.422 42.059 -0.584 0.000 0.899 180 L HN 0.075 nan 8.230 nan 0.000 0.433 181 K N -0.525 119.762 120.400 -0.189 0.000 2.057 181 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 181 K C 2.098 178.586 176.600 -0.186 0.000 1.050 181 K CA 1.423 57.618 56.287 -0.153 0.000 0.935 181 K CB -0.016 32.443 32.500 -0.069 0.000 0.715 181 K HN 0.281 nan 8.250 nan 0.000 0.439 182 K N 0.270 120.573 120.400 -0.162 0.000 2.103 182 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 182 K C 2.003 178.487 176.600 -0.194 0.000 1.048 182 K CA 0.948 57.155 56.287 -0.133 0.000 0.930 182 K CB -0.054 32.410 32.500 -0.059 0.000 0.716 182 K HN 0.065 nan 8.250 nan 0.000 0.444 183 L N 1.646 122.666 121.223 -0.338 0.000 2.056 183 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 183 L C 2.250 178.974 176.870 -0.243 0.000 1.078 183 L CA 1.648 56.310 54.840 -0.296 0.000 0.749 183 L CB -0.766 40.965 42.059 -0.547 0.000 0.901 183 L HN 0.192 nan 8.230 nan 0.000 0.433 184 Q N -0.914 118.670 119.800 -0.360 0.000 2.061 184 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 184 Q C 2.171 178.042 176.000 -0.215 0.000 0.984 184 Q CA 1.491 57.005 55.803 -0.481 0.000 0.846 184 Q CB -0.071 28.130 28.738 -0.896 0.000 0.902 184 Q HN 0.208 nan 8.270 nan 0.000 0.421 185 K N 0.855 121.154 120.400 -0.169 0.000 2.063 185 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 185 K C 1.962 178.498 176.600 -0.107 0.000 1.048 185 K CA 1.365 57.603 56.287 -0.082 0.000 0.928 185 K CB -0.210 32.248 32.500 -0.070 0.000 0.713 185 K HN 0.239 nan 8.250 nan 0.000 0.442 186 Q N -0.214 119.496 119.800 -0.149 0.000 2.124 186 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 186 Q C 2.108 177.878 176.000 -0.382 0.000 0.977 186 Q CA 1.085 56.764 55.803 -0.208 0.000 0.850 186 Q CB -0.085 28.581 28.738 -0.121 0.000 0.901 186 Q HN 0.292 nan 8.270 nan 0.000 0.429 187 L N 0.199 121.160 121.223 -0.436 0.000 2.072 187 L HA -0.216 4.124 4.340 -0.000 0.000 0.205 187 L C 2.574 179.316 176.870 -0.214 0.000 1.079 187 L CA 0.959 55.530 54.840 -0.449 0.000 0.752 187 L CB -0.288 41.560 42.059 -0.351 0.000 0.906 187 L HN 0.264 nan 8.230 nan 0.000 0.436 188 Q N 0.753 120.523 119.800 -0.050 0.000 2.062 188 Q HA -0.315 4.025 4.340 -0.000 0.000 0.209 188 Q C 2.178 178.098 176.000 -0.133 0.000 0.996 188 Q CA 2.254 58.033 55.803 -0.041 0.000 0.859 188 Q CB -0.127 28.632 28.738 0.036 0.000 0.920 188 Q HN 0.230 nan 8.270 nan 0.000 0.415 189 K N -0.496 119.798 120.400 -0.178 0.000 2.057 189 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 189 K C 1.776 178.136 176.600 -0.401 0.000 1.049 189 K CA 1.598 57.756 56.287 -0.215 0.000 0.931 189 K CB 0.051 32.432 32.500 -0.199 0.000 0.714 189 K HN 0.141 nan 8.250 nan 0.000 0.440 190 K N -0.506 119.537 120.400 -0.595 0.000 2.128 190 K HA 0.075 4.394 4.320 -0.000 0.000 0.202 190 K C 2.142 178.541 176.600 -0.335 0.000 1.050 190 K CA 0.741 56.535 56.287 -0.822 0.000 0.966 190 K CB 0.038 32.038 32.500 -0.834 0.000 0.759 190 K HN 0.086 nan 8.250 nan 0.000 0.454 191 A N 1.644 124.309 122.820 -0.260 0.000 1.930 191 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 191 A C 2.122 179.662 177.584 -0.073 0.000 1.175 191 A CA 1.149 53.101 52.037 -0.141 0.000 0.627 191 A CB -0.583 18.341 19.000 -0.128 0.000 0.815 191 A HN 0.142 nan 8.150 nan 0.000 0.443 192 I N -0.188 120.333 120.570 -0.082 0.000 2.202 192 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 192 I C 2.560 178.670 176.117 -0.013 0.000 1.091 192 I CA 1.469 62.736 61.300 -0.055 0.000 1.368 192 I CB -0.395 37.561 38.000 -0.074 0.000 1.058 192 I HN 0.492 nan 8.210 nan 0.000 0.410 193 N N 1.183 119.896 118.700 0.022 0.000 2.106 193 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 193 N C 1.966 177.528 175.510 0.086 0.000 1.029 193 N CA 1.583 54.678 53.050 0.076 0.000 0.848 193 N CB 0.094 38.679 38.487 0.163 0.000 1.007 193 N HN 0.315 nan 8.380 nan 0.000 0.423 194 A N 0.780 123.653 122.820 0.088 0.000 1.877 194 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 194 A C 2.453 180.074 177.584 0.063 0.000 1.186 194 A CA 1.594 53.681 52.037 0.083 0.000 0.620 194 A CB -0.718 18.322 19.000 0.067 0.000 0.822 194 A HN 0.210 nan 8.150 nan 0.000 0.443 195 V N -1.165 118.774 119.914 0.042 0.000 2.379 195 V HA -0.100 4.020 4.120 -0.000 0.000 0.243 195 V C 2.409 178.542 176.094 0.064 0.000 1.035 195 V CA 1.689 64.016 62.300 0.044 0.000 1.035 195 V CB -0.270 31.569 31.823 0.026 0.000 0.673 195 V HN 0.328 nan 8.190 nan 0.000 0.457 196 V N -0.849 119.102 119.914 0.061 0.000 2.575 196 V HA 0.067 4.187 4.120 -0.000 0.000 0.242 196 V C 1.927 178.132 176.094 0.186 0.000 1.045 196 V CA 1.500 63.858 62.300 0.097 0.000 1.065 196 V CB 0.147 31.976 31.823 0.011 0.000 0.717 196 V HN 0.367 nan 8.190 nan 0.000 0.467 197 I N -0.061 120.586 120.570 0.128 0.000 2.810 197 I HA 0.049 4.219 4.170 -0.000 0.000 0.262 197 I C 1.419 177.626 176.117 0.150 0.000 1.131 197 I CA 0.484 61.886 61.300 0.172 0.000 1.453 197 I CB 0.102 38.146 38.000 0.073 0.000 1.161 197 I HN 0.308 nan 8.210 nan 0.000 0.444 198 S N 2.098 117.862 115.700 0.108 0.000 2.537 198 S HA 0.037 4.506 4.470 -0.000 0.000 0.286 198 S C 0.045 174.699 174.600 0.091 0.000 1.299 198 S CA -0.325 57.929 58.200 0.090 0.000 1.067 198 S CB 0.119 63.367 63.200 0.081 0.000 0.864 198 S HN 0.172 nan 8.310 nan 0.000 0.494 199 E N 2.769 123.018 120.200 0.083 0.000 2.217 199 E HA 0.121 4.471 4.350 -0.000 0.000 0.279 199 E C 0.969 177.617 176.600 0.081 0.000 1.068 199 E CA -0.126 56.324 56.400 0.084 0.000 0.882 199 E CB 0.774 30.527 29.700 0.089 0.000 1.039 199 E HN 0.897 nan 8.360 nan 0.000 0.418 200 S N 3.653 119.407 115.700 0.090 0.000 2.423 200 S HA -0.085 4.384 4.470 -0.000 0.000 0.231 200 S C 0.890 175.539 174.600 0.081 0.000 1.014 200 S CA 0.570 58.829 58.200 0.098 0.000 0.965 200 S CB -0.042 63.254 63.200 0.160 0.000 0.785 200 S HN 0.388 nan 8.310 nan 0.000 0.495 201 L N 2.246 123.514 121.223 0.076 0.000 2.445 201 L HA 0.461 4.801 4.340 -0.000 0.000 0.252 201 L C -2.966 173.961 176.870 0.095 0.000 1.105 201 L CA -2.247 52.611 54.840 0.030 0.000 0.943 201 L CB 1.049 43.026 42.059 -0.138 0.000 1.277 201 L HN -0.139 nan 8.230 nan 0.000 0.465 202 P HA 0.040 nan 4.420 nan 0.000 0.262 202 P C 1.085 178.448 177.300 0.105 0.000 1.182 202 P CA 0.881 64.030 63.100 0.081 0.000 0.761 202 P CB 0.917 32.650 31.700 0.054 0.000 0.795 203 G N 2.607 111.472 108.800 0.108 0.000 2.234 203 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.260 203 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.260 203 G C 0.898 175.898 174.900 0.166 0.000 0.987 203 G CA 0.228 45.395 45.100 0.111 0.000 0.625 203 G HN 0.477 nan 8.290 nan 0.000 0.532 204 F N 2.737 122.700 119.950 0.022 0.000 2.120 204 F HA 0.069 4.596 4.527 -0.000 0.000 0.300 204 F C 1.955 177.766 175.800 0.019 0.000 1.095 204 F CA 2.003 60.022 58.000 0.030 0.000 1.249 204 F CB -0.300 38.717 39.000 0.029 0.000 0.995 204 F HN 0.149 nan 8.300 nan 0.000 0.480 205 S N 1.223 116.908 115.700 -0.024 0.000 3.324 205 S HA 0.639 5.109 4.470 -0.000 0.000 0.229 205 S C 0.050 174.614 174.600 -0.060 0.000 1.417 205 S CA 0.201 58.319 58.200 -0.137 0.000 1.211 205 S CB -0.857 62.256 63.200 -0.146 0.000 1.157 205 S HN 0.539 nan 8.310 nan 0.000 0.491 223 Y N 0.663 120.963 120.300 -0.001 0.000 2.446 223 Y HA 0.632 5.182 4.550 -0.000 0.000 0.338 223 Y C 0.870 176.774 175.900 0.007 0.000 1.055 223 Y CA -0.547 57.552 58.100 -0.002 0.000 1.101 223 Y CB 2.056 40.505 38.460 -0.020 0.000 1.221 223 Y HN 0.405 nan 8.280 nan 0.000 0.460 224 T N -1.770 112.882 114.554 0.164 0.000 2.910 224 T HA 0.287 4.637 4.350 -0.000 0.000 0.287 224 T C 0.869 175.628 174.700 0.098 0.000 1.050 224 T CA -0.961 61.202 62.100 0.104 0.000 1.011 224 T CB 1.056 69.967 68.868 0.071 0.000 1.195 224 T HN 0.505 nan 8.240 nan 0.000 0.540 225 M N 0.862 120.508 119.600 0.076 0.000 2.267 225 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 225 M C 1.441 177.781 176.300 0.067 0.000 1.063 225 M CA 1.278 56.616 55.300 0.064 0.000 1.090 225 M CB -1.428 31.206 32.600 0.057 0.000 1.392 225 M HN 0.682 nan 8.290 nan 0.000 0.422 226 D N 0.700 121.143 120.400 0.072 0.000 2.149 226 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 226 D C 1.447 177.803 176.300 0.093 0.000 0.990 226 D CA 1.171 55.218 54.000 0.078 0.000 0.839 226 D CB -0.182 40.661 40.800 0.072 0.000 0.948 226 D HN 0.374 nan 8.370 nan 0.000 0.460 227 D N 0.467 120.930 120.400 0.105 0.000 2.178 227 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 227 D C 2.181 178.541 176.300 0.100 0.000 0.974 227 D CA 0.312 54.386 54.000 0.124 0.000 0.841 227 D CB 0.065 40.978 40.800 0.189 0.000 0.953 227 D HN 0.225 nan 8.370 nan 0.000 0.478 228 I N 0.920 121.533 120.570 0.072 0.000 2.252 228 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 228 I C 2.394 178.612 176.117 0.168 0.000 1.102 228 I CA 0.554 61.901 61.300 0.079 0.000 1.385 228 I CB -0.898 37.142 38.000 0.065 0.000 1.064 228 I HN 0.053 nan 8.210 nan 0.000 0.414 229 L N 0.509 121.777 121.223 0.076 0.000 2.056 229 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 229 L C 2.568 179.474 176.870 0.060 0.000 1.078 229 L CA 1.715 56.547 54.840 -0.014 0.000 0.749 229 L CB -1.724 40.350 42.059 0.025 0.000 0.901 229 L HN 0.258 nan 8.230 nan 0.000 0.433 230 T N -0.124 114.502 114.554 0.121 0.000 2.720 230 T HA -0.245 4.104 4.350 -0.000 0.000 0.268 230 T C 1.684 176.467 174.700 0.138 0.000 1.037 230 T CA 1.491 63.678 62.100 0.144 0.000 1.144 230 T CB -0.428 68.520 68.868 0.133 0.000 0.864 230 T HN 0.206 nan 8.240 nan 0.000 0.444 231 F N 1.012 120.930 119.950 -0.053 0.000 2.069 231 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 231 F C 1.784 177.443 175.800 -0.234 0.000 1.113 231 F CA 1.364 59.258 58.000 -0.177 0.000 1.214 231 F CB -0.471 38.339 39.000 -0.316 0.000 0.978 231 F HN 0.094 nan 8.300 nan 0.000 0.474 232 F N 0.836 120.732 119.950 -0.089 0.000 2.186 232 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 232 F C 2.328 178.105 175.800 -0.039 0.000 1.090 232 F CA 1.404 59.199 58.000 -0.342 0.000 1.307 232 F CB -1.022 37.321 39.000 -1.095 0.000 1.019 232 F HN -0.001 nan 8.300 nan 0.000 0.489 233 N N -0.462 118.374 118.700 0.228 0.000 2.149 233 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 233 N C 2.163 177.931 175.510 0.431 0.000 1.019 233 N CA 1.442 54.775 53.050 0.471 0.000 0.857 233 N CB -0.715 38.067 38.487 0.491 0.000 0.997 233 N HN 0.187 nan 8.380 nan 0.000 0.426 234 S N 0.627 116.456 115.700 0.215 0.000 2.368 234 S HA 0.039 4.508 4.470 -0.000 0.000 0.224 234 S C 2.047 176.698 174.600 0.086 0.000 1.029 234 S CA 0.514 58.792 58.200 0.131 0.000 0.988 234 S CB -0.155 63.043 63.200 -0.003 0.000 0.838 234 S HN 0.207 nan 8.310 nan 0.000 0.462 235 I N 0.256 120.838 120.570 0.020 0.000 2.163 235 I HA -0.188 3.981 4.170 -0.000 0.000 0.243 235 I C 2.297 178.559 176.117 0.242 0.000 1.085 235 I CA 1.884 63.260 61.300 0.126 0.000 1.347 235 I CB -0.602 37.456 38.000 0.097 0.000 1.044 235 I HN 0.422 nan 8.210 nan 0.000 0.408 236 Y N 0.568 120.983 120.300 0.192 0.000 2.097 236 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 236 Y C 2.238 177.896 175.900 -0.402 0.000 1.152 236 Y CA 1.485 59.431 58.100 -0.257 0.000 1.136 236 Y CB -0.733 37.513 38.460 -0.358 0.000 0.975 236 Y HN 0.091 nan 8.280 nan 0.000 0.498 237 W N -0.996 120.170 121.300 -0.224 0.000 2.381 237 W HA -0.166 4.494 4.660 -0.000 0.000 0.301 237 W C 2.725 178.976 176.519 -0.448 0.000 1.205 237 W CA 1.238 58.370 57.345 -0.355 0.000 1.285 237 W CB -0.780 28.618 29.460 -0.104 0.000 1.133 237 W HN 0.082 nan 8.180 nan 0.000 0.521 238 C N -0.408 118.774 119.300 -0.196 0.000 2.440 238 C HA -0.182 4.278 4.460 -0.000 0.000 0.278 238 C C 2.691 177.322 174.990 -0.600 0.000 1.295 238 C CA 0.832 59.486 59.018 -0.607 0.000 1.738 238 C CB -1.190 26.302 27.740 -0.413 0.000 1.987 238 C HN 0.334 nan 8.230 nan 0.000 0.492 239 M N 0.488 119.911 119.600 -0.294 0.000 2.132 239 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 239 M C 2.295 178.443 176.300 -0.252 0.000 1.065 239 M CA 1.546 56.749 55.300 -0.162 0.000 1.122 239 M CB -0.784 31.791 32.600 -0.042 0.000 1.365 239 M HN 0.401 nan 8.290 nan 0.000 0.411 240 K N 0.547 120.665 120.400 -0.471 0.000 2.009 240 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 240 K C 1.941 178.351 176.600 -0.316 0.000 1.049 240 K CA 2.036 58.046 56.287 -0.463 0.000 0.929 240 K CB 0.018 32.054 32.500 -0.774 0.000 0.714 240 K HN 0.129 nan 8.250 nan 0.000 0.440 241 S N 0.085 115.622 115.700 -0.272 0.000 2.423 241 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 241 S C 1.020 175.571 174.600 -0.081 0.000 1.014 241 S CA 0.773 58.857 58.200 -0.193 0.000 0.965 241 S CB -0.137 62.987 63.200 -0.127 0.000 0.785 241 S HN 0.249 nan 8.310 nan 0.000 0.495 242 F N 1.098 120.947 119.950 -0.169 0.000 2.660 242 F HA 0.312 4.839 4.527 -0.000 0.000 0.302 242 F C 0.741 176.560 175.800 0.031 0.000 1.103 242 F CA -0.822 57.155 58.000 -0.038 0.000 1.340 242 F CB -1.369 37.655 39.000 0.041 0.000 1.048 242 F HN 0.254 nan 8.300 nan 0.000 0.551 243 H N -0.827 118.337 119.070 0.157 0.000 2.903 243 H HA -0.144 4.412 4.556 -0.000 0.000 0.285 243 H C 0.296 175.682 175.328 0.098 0.000 1.231 243 H CA 0.175 56.275 56.048 0.087 0.000 1.135 243 H CB -1.626 28.176 29.762 0.067 0.000 1.328 243 H HN 0.057 nan 8.280 nan 0.000 0.388 244 I N 3.114 123.781 120.570 0.163 0.000 2.496 244 I HA -0.016 4.154 4.170 -0.000 0.000 0.285 244 I C 1.348 177.540 176.117 0.126 0.000 1.080 244 I CA -0.036 61.378 61.300 0.191 0.000 1.404 244 I CB 0.725 38.847 38.000 0.204 0.000 1.403 244 I HN 0.128 nan 8.210 nan 0.000 0.539 245 E N 5.212 125.489 120.200 0.130 0.000 2.481 245 E HA -0.161 4.189 4.350 -0.000 0.000 0.263 245 E C 0.392 177.026 176.600 0.057 0.000 0.992 245 E CA -0.004 56.437 56.400 0.069 0.000 0.938 245 E CB 0.367 30.096 29.700 0.049 0.000 0.933 245 E HN 0.464 nan 8.360 nan 0.000 0.453 246 N N 1.935 120.678 118.700 0.072 0.000 2.289 246 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 246 N C 1.117 176.744 175.510 0.195 0.000 1.016 246 N CA 1.224 54.372 53.050 0.163 0.000 0.872 246 N CB 0.140 38.702 38.487 0.125 0.000 0.973 246 N HN 0.439 nan 8.380 nan 0.000 0.433 247 E N -0.758 119.456 120.200 0.023 0.000 2.110 247 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 247 E C 1.912 178.517 176.600 0.008 0.000 0.988 247 E CA 0.879 57.259 56.400 -0.033 0.000 0.804 247 E CB -0.080 29.568 29.700 -0.086 0.000 0.745 247 E HN 0.142 nan 8.360 nan 0.000 0.458 248 V N 0.670 120.551 119.914 -0.055 0.000 2.307 248 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 248 V C 1.951 178.145 176.094 0.168 0.000 1.045 248 V CA 1.776 64.022 62.300 -0.090 0.000 1.024 248 V CB -0.546 31.079 31.823 -0.331 0.000 0.651 248 V HN 0.270 nan 8.190 nan 0.000 0.449 249 F N 0.857 120.882 119.950 0.125 0.000 2.095 249 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 249 F C 2.494 178.408 175.800 0.191 0.000 1.104 249 F CA 2.095 60.205 58.000 0.182 0.000 1.232 249 F CB -0.673 38.435 39.000 0.179 0.000 0.987 249 F HN 0.268 nan 8.300 nan 0.000 0.475 250 H N -0.481 118.546 119.070 -0.071 0.000 2.353 250 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 250 H C 2.345 177.605 175.328 -0.113 0.000 1.090 250 H CA 1.152 57.105 56.048 -0.158 0.000 1.327 250 H CB -0.444 29.306 29.762 -0.020 0.000 1.383 250 H HN 0.429 nan 8.280 nan 0.000 0.508 251 A N 0.710 123.581 122.820 0.085 0.000 1.873 251 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 251 A C 2.788 180.396 177.584 0.040 0.000 1.186 251 A CA 1.395 53.466 52.037 0.056 0.000 0.616 251 A CB -0.824 18.205 19.000 0.048 0.000 0.823 251 A HN 0.174 nan 8.150 nan 0.000 0.442 252 V N -0.419 119.543 119.914 0.079 0.000 2.261 252 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 252 V C 2.592 178.653 176.094 -0.055 0.000 1.047 252 V CA 2.085 64.408 62.300 0.038 0.000 1.015 252 V CB -0.794 31.119 31.823 0.149 0.000 0.642 252 V HN 0.363 nan 8.190 nan 0.000 0.446 253 V N -0.269 119.584 119.914 -0.102 0.000 2.343 253 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 253 V C 2.573 178.670 176.094 0.006 0.000 1.051 253 V CA 2.579 64.862 62.300 -0.029 0.000 1.036 253 V CB -0.968 30.696 31.823 -0.265 0.000 0.654 253 V HN 0.617 nan 8.190 nan 0.000 0.451 254 T N -0.500 114.022 114.554 -0.053 0.000 2.746 254 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 254 T C 1.963 176.666 174.700 0.005 0.000 1.039 254 T CA 2.082 64.174 62.100 -0.013 0.000 1.142 254 T CB -0.350 68.520 68.868 0.002 0.000 0.866 254 T HN 0.547 nan 8.240 nan 0.000 0.444 255 T N 2.322 116.846 114.554 -0.049 0.000 2.746 255 T HA 0.060 4.410 4.350 -0.000 0.000 0.267 255 T C 1.971 176.645 174.700 -0.042 0.000 1.039 255 T CA 0.865 62.892 62.100 -0.121 0.000 1.142 255 T CB -0.384 68.234 68.868 -0.416 0.000 0.866 255 T HN 0.258 nan 8.240 nan 0.000 0.444 256 L N 0.226 121.442 121.223 -0.011 0.000 2.093 256 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 256 L C 2.439 179.454 176.870 0.241 0.000 1.085 256 L CA 0.979 55.883 54.840 0.107 0.000 0.755 256 L CB -0.531 41.609 42.059 0.136 0.000 0.904 256 L HN 0.237 nan 8.230 nan 0.000 0.435 257 L N -0.455 120.882 121.223 0.189 0.000 2.093 257 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 257 L C 2.393 179.323 176.870 0.100 0.000 1.085 257 L CA 0.836 55.740 54.840 0.106 0.000 0.755 257 L CB -0.569 41.483 42.059 -0.011 0.000 0.904 257 L HN 0.329 nan 8.230 nan 0.000 0.435 258 N N -0.588 118.176 118.700 0.107 0.000 2.120 258 N HA -0.248 4.492 4.740 -0.000 0.000 0.188 258 N C 1.787 177.384 175.510 0.145 0.000 1.024 258 N CA 1.380 54.501 53.050 0.117 0.000 0.852 258 N CB -0.295 38.263 38.487 0.119 0.000 1.003 258 N HN 0.298 nan 8.380 nan 0.000 0.424 259 Y N 2.016 122.339 120.300 0.038 0.000 2.114 259 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 259 Y C 2.401 178.313 175.900 0.020 0.000 1.143 259 Y CA 1.174 59.291 58.100 0.027 0.000 1.135 259 Y CB -0.574 37.890 38.460 0.008 0.000 0.980 259 Y HN -0.224 nan 8.280 nan 0.000 0.499 260 V N 0.591 120.563 119.914 0.097 0.000 2.250 260 V HA -0.380 3.740 4.120 -0.000 0.000 0.250 260 V C 2.166 178.249 176.094 -0.018 0.000 1.060 260 V CA 2.404 64.709 62.300 0.008 0.000 1.030 260 V CB -0.832 31.041 31.823 0.083 0.000 0.643 260 V HN 0.442 nan 8.190 nan 0.000 0.445 261 D N -0.294 120.123 120.400 0.029 0.000 2.104 261 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 261 D C 2.108 178.435 176.300 0.044 0.000 0.994 261 D CA 1.699 55.736 54.000 0.062 0.000 0.830 261 D CB -0.205 40.654 40.800 0.098 0.000 0.959 261 D HN 0.411 nan 8.370 nan 0.000 0.452 262 A N 0.429 123.227 122.820 -0.036 0.000 1.855 262 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 262 A C 2.467 180.013 177.584 -0.063 0.000 1.191 262 A CA 1.881 53.875 52.037 -0.071 0.000 0.613 262 A CB -1.019 17.914 19.000 -0.111 0.000 0.829 262 A HN 0.500 nan 8.150 nan 0.000 0.442 263 I N -2.486 117.951 120.570 -0.222 0.000 2.252 263 I HA -0.190 3.979 4.170 -0.000 0.000 0.245 263 I C 2.293 178.345 176.117 -0.108 0.000 1.102 263 I CA 1.653 62.811 61.300 -0.236 0.000 1.385 263 I CB -0.904 36.836 38.000 -0.433 0.000 1.064 263 I HN 0.240 nan 8.210 nan 0.000 0.414 264 C N 0.795 120.057 119.300 -0.064 0.000 2.446 264 C HA -0.086 4.374 4.460 -0.000 0.000 0.277 264 C C 2.679 177.687 174.990 0.030 0.000 1.275 264 C CA 0.677 59.684 59.018 -0.018 0.000 1.727 264 C CB -1.278 26.467 27.740 0.008 0.000 2.010 264 C HN 0.685 nan 8.230 nan 0.000 0.486 265 F N 2.950 122.877 119.950 -0.038 0.000 2.095 265 F HA -0.178 4.348 4.527 -0.000 0.000 0.298 265 F C 2.136 177.941 175.800 0.008 0.000 1.104 265 F CA 2.012 60.005 58.000 -0.012 0.000 1.232 265 F CB -0.554 38.429 39.000 -0.028 0.000 0.987 265 F HN 0.198 nan 8.300 nan 0.000 0.475 266 N N 0.587 119.333 118.700 0.078 0.000 2.166 266 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 266 N C 1.748 177.269 175.510 0.018 0.000 1.019 266 N CA 1.432 54.560 53.050 0.130 0.000 0.856 266 N CB -0.477 38.121 38.487 0.185 0.000 0.993 266 N HN 0.427 nan 8.380 nan 0.000 0.426 267 E N 0.723 120.880 120.200 -0.072 0.000 2.072 267 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 267 E C 2.260 178.756 176.600 -0.173 0.000 0.985 267 E CA 0.337 56.670 56.400 -0.111 0.000 0.801 267 E CB -0.302 29.323 29.700 -0.126 0.000 0.750 267 E HN 0.360 nan 8.360 nan 0.000 0.452 268 L N 0.623 121.722 121.223 -0.207 0.000 2.017 268 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 268 L C 2.636 179.353 176.870 -0.254 0.000 1.073 268 L CA 0.838 55.554 54.840 -0.207 0.000 0.745 268 L CB -0.296 41.657 42.059 -0.178 0.000 0.894 268 L HN 0.082 nan 8.230 nan 0.000 0.432 269 I N -0.664 119.643 120.570 -0.438 0.000 2.700 269 I HA -0.274 3.896 4.170 -0.000 0.000 0.261 269 I C 2.137 178.116 176.117 -0.231 0.000 1.219 269 I CA 1.032 62.087 61.300 -0.409 0.000 1.463 269 I CB 0.127 37.746 38.000 -0.634 0.000 1.092 269 I HN 0.276 nan 8.210 nan 0.000 0.452 270 M N -0.195 119.314 119.600 -0.151 0.000 2.541 270 M HA 0.041 4.521 4.480 -0.000 0.000 0.252 270 M C 0.222 176.473 176.300 -0.082 0.000 1.125 270 M CA 0.354 55.608 55.300 -0.077 0.000 1.091 270 M CB 0.020 32.622 32.600 0.004 0.000 1.420 270 M HN -0.104 nan 8.290 nan 0.000 0.486 271 K N 1.419 121.757 120.400 -0.104 0.000 2.322 271 K HA 0.194 4.514 4.320 -0.000 0.000 0.283 271 K C 0.685 177.284 176.600 -0.001 0.000 1.042 271 K CA 0.120 56.356 56.287 -0.086 0.000 0.958 271 K CB 1.188 33.612 32.500 -0.127 0.000 0.984 271 K HN 0.221 nan 8.250 nan 0.000 0.473 272 R N 1.448 121.954 120.500 0.010 0.000 2.316 272 R HA 0.069 4.409 4.340 -0.000 0.000 0.201 272 R C -0.231 176.090 176.300 0.034 0.000 0.888 272 R CA 0.208 56.320 56.100 0.019 0.000 1.041 272 R CB 0.391 30.692 30.300 0.001 0.000 1.115 272 R HN 0.575 nan 8.270 nan 0.000 0.559 273 N N 0.120 118.856 118.700 0.060 0.000 2.818 273 N HA 0.177 4.917 4.740 -0.000 0.000 0.301 273 N C -0.813 174.776 175.510 0.132 0.000 1.821 273 N CA -0.133 52.950 53.050 0.054 0.000 0.930 273 N CB 0.672 39.177 38.487 0.031 0.000 1.263 273 N HN 0.002 nan 8.380 nan 0.000 0.487 274 F N -0.249 119.653 119.950 -0.079 0.000 2.229 274 F HA 0.364 4.891 4.527 -0.000 0.000 0.319 274 F C -0.855 174.886 175.800 -0.099 0.000 0.865 274 F CA -0.112 57.841 58.000 -0.079 0.000 1.087 274 F CB 0.448 39.410 39.000 -0.063 0.000 1.159 274 F HN -0.091 nan 8.300 nan 0.000 0.669 275 L N 3.111 124.357 121.223 0.039 0.000 2.500 275 L HA 0.359 4.699 4.340 -0.000 0.000 0.272 275 L C -0.019 176.686 176.870 -0.275 0.000 1.149 275 L CA 0.213 55.019 54.840 -0.057 0.000 0.897 275 L CB -0.073 42.030 42.059 0.074 0.000 1.178 275 L HN 0.328 nan 8.230 nan 0.000 0.473 276 S N 0.831 116.344 115.700 -0.311 0.000 2.625 276 S HA 0.213 4.683 4.470 -0.000 0.000 0.271 276 S C -0.054 174.483 174.600 -0.106 0.000 1.161 276 S CA -1.031 56.907 58.200 -0.438 0.000 0.820 276 S CB 0.882 63.875 63.200 -0.345 0.000 1.137 276 S HN 0.714 nan 8.310 nan 0.000 0.470 277 W N 1.819 123.060 121.300 -0.098 0.000 2.335 277 W HA -0.049 4.611 4.660 -0.000 0.000 0.311 277 W C 1.936 178.432 176.519 -0.038 0.000 1.213 277 W CA 2.046 59.423 57.345 0.053 0.000 1.274 277 W CB -0.231 29.285 29.460 0.093 0.000 1.148 277 W HN 0.813 nan 8.180 nan 0.000 0.498 278 K N -0.301 120.121 120.400 0.036 0.000 2.063 278 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 278 K C 2.105 178.548 176.600 -0.261 0.000 1.048 278 K CA 1.455 57.615 56.287 -0.211 0.000 0.928 278 K CB -0.334 31.921 32.500 -0.408 0.000 0.713 278 K HN 0.067 nan 8.250 nan 0.000 0.442 279 R N -0.008 120.318 120.500 -0.289 0.000 2.115 279 R HA -0.050 4.289 4.340 -0.000 0.000 0.230 279 R C 2.393 178.541 176.300 -0.254 0.000 1.111 279 R CA 1.224 57.144 56.100 -0.300 0.000 0.976 279 R CB -0.872 29.159 30.300 -0.448 0.000 0.870 279 R HN 0.358 nan 8.270 nan 0.000 0.445 280 G N 1.439 110.071 108.800 -0.281 0.000 2.440 280 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.218 280 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.218 280 G C 1.454 176.107 174.900 -0.411 0.000 1.154 280 G CA 0.508 45.437 45.100 -0.284 0.000 0.767 280 G HN 0.231 nan 8.290 nan 0.000 0.552 281 L N 0.332 121.173 121.223 -0.637 0.000 2.027 281 L HA 0.003 4.343 4.340 -0.000 0.000 0.206 281 L C 2.982 179.403 176.870 -0.747 0.000 1.074 281 L CA 2.004 56.382 54.840 -0.770 0.000 0.745 281 L CB -0.731 40.782 42.059 -0.910 0.000 0.898 281 L HN 0.320 nan 8.230 nan 0.000 0.433 282 Q N -1.006 118.534 119.800 -0.432 0.000 2.061 282 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 282 Q C 2.217 178.142 176.000 -0.125 0.000 0.984 282 Q CA 2.028 57.701 55.803 -0.217 0.000 0.846 282 Q CB -0.472 28.234 28.738 -0.053 0.000 0.902 282 Q HN 0.483 nan 8.270 nan 0.000 0.421 283 L N 1.299 122.448 121.223 -0.124 0.000 2.017 283 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 283 L C 1.969 178.811 176.870 -0.047 0.000 1.073 283 L CA 2.127 56.938 54.840 -0.048 0.000 0.745 283 L CB -0.738 41.303 42.059 -0.030 0.000 0.894 283 L HN 0.194 nan 8.230 nan 0.000 0.432 284 N N -1.271 117.354 118.700 -0.125 0.000 2.060 284 N HA -0.314 4.426 4.740 -0.000 0.000 0.195 284 N C 1.858 177.411 175.510 0.071 0.000 1.028 284 N CA 2.238 55.245 53.050 -0.072 0.000 0.861 284 N CB -0.420 37.970 38.487 -0.161 0.000 1.029 284 N HN 0.449 nan 8.380 nan 0.000 0.428 285 Y N 0.593 120.867 120.300 -0.043 0.000 2.181 285 Y HA -0.050 4.500 4.550 -0.000 0.000 0.288 285 Y C 2.279 178.171 175.900 -0.012 0.000 1.146 285 Y CA 0.912 58.994 58.100 -0.030 0.000 1.164 285 Y CB -1.032 37.402 38.460 -0.044 0.000 0.982 285 Y HN 0.192 nan 8.280 nan 0.000 0.515 286 N N -0.081 118.709 118.700 0.149 0.000 2.058 286 N HA -0.141 4.599 4.740 -0.000 0.000 0.191 286 N C 2.122 177.669 175.510 0.062 0.000 1.037 286 N CA 1.511 54.614 53.050 0.089 0.000 0.848 286 N CB -0.870 37.658 38.487 0.068 0.000 1.021 286 N HN 0.149 nan 8.380 nan 0.000 0.422 287 V N 1.126 121.072 119.914 0.053 0.000 2.295 287 V HA -0.210 3.909 4.120 -0.000 0.000 0.246 287 V C 2.197 178.314 176.094 0.038 0.000 1.049 287 V CA 1.917 64.237 62.300 0.034 0.000 1.024 287 V CB -1.072 30.768 31.823 0.028 0.000 0.648 287 V HN 0.358 nan 8.190 nan 0.000 0.447 288 T N -0.372 114.218 114.554 0.061 0.000 2.720 288 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 288 T C 2.051 176.787 174.700 0.059 0.000 1.037 288 T CA 1.570 63.707 62.100 0.062 0.000 1.144 288 T CB -0.279 68.642 68.868 0.087 0.000 0.864 288 T HN 0.413 nan 8.240 nan 0.000 0.444 289 R N 0.338 120.875 120.500 0.063 0.000 2.091 289 R HA 0.010 4.350 4.340 -0.000 0.000 0.238 289 R C 2.469 178.817 176.300 0.080 0.000 1.136 289 R CA 1.090 57.230 56.100 0.067 0.000 0.959 289 R CB -0.524 29.810 30.300 0.057 0.000 0.856 289 R HN 0.344 nan 8.270 nan 0.000 0.437 290 L N 0.518 121.759 121.223 0.030 0.000 2.027 290 L HA -0.191 4.149 4.340 -0.000 0.000 0.206 290 L C 2.548 179.448 176.870 0.050 0.000 1.074 290 L CA 1.404 56.228 54.840 -0.025 0.000 0.745 290 L CB -0.327 41.661 42.059 -0.117 0.000 0.898 290 L HN 0.307 nan 8.230 nan 0.000 0.433 291 E N -0.322 119.901 120.200 0.038 0.000 2.085 291 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 291 E C 1.981 178.621 176.600 0.067 0.000 0.994 291 E CA 1.293 57.718 56.400 0.043 0.000 0.801 291 E CB 0.182 29.899 29.700 0.028 0.000 0.743 291 E HN 0.420 nan 8.360 nan 0.000 0.453 292 E N -0.329 119.920 120.200 0.082 0.000 2.107 292 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 292 E C 1.620 178.289 176.600 0.115 0.000 0.982 292 E CA 0.599 57.042 56.400 0.072 0.000 0.809 292 E CB -0.411 29.326 29.700 0.062 0.000 0.756 292 E HN 0.449 nan 8.360 nan 0.000 0.459 293 W N 1.498 122.797 121.300 -0.001 0.000 2.318 293 W HA -0.307 4.353 4.660 -0.000 0.000 0.313 293 W C 2.365 178.931 176.519 0.079 0.000 1.221 293 W CA 1.873 59.249 57.345 0.051 0.000 1.266 293 W CB -0.436 29.003 29.460 -0.034 0.000 1.150 293 W HN 0.039 nan 8.180 nan 0.000 0.496 294 C N 0.668 120.092 119.300 0.208 0.000 2.413 294 C HA -0.219 4.241 4.460 -0.000 0.000 0.277 294 C C 2.645 177.562 174.990 -0.122 0.000 1.228 294 C CA 1.601 60.622 59.018 0.005 0.000 1.731 294 C CB -1.380 26.393 27.740 0.055 0.000 2.042 294 C HN 0.342 nan 8.230 nan 0.000 0.468 295 K N 0.421 120.780 120.400 -0.069 0.000 2.034 295 K HA -0.234 4.086 4.320 -0.000 0.000 0.214 295 K C 2.084 178.581 176.600 -0.172 0.000 1.051 295 K CA 2.329 58.562 56.287 -0.090 0.000 0.931 295 K CB -0.667 31.799 32.500 -0.056 0.000 0.715 295 K HN 0.736 nan 8.250 nan 0.000 0.446 296 T N -1.949 112.453 114.554 -0.253 0.000 3.023 296 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 296 T C 1.112 175.395 174.700 -0.696 0.000 1.093 296 T CA 0.972 62.817 62.100 -0.425 0.000 1.129 296 T CB -0.171 68.407 68.868 -0.484 0.000 0.899 296 T HN 0.272 nan 8.240 nan 0.000 0.491 297 H N -0.033 118.667 119.070 -0.617 0.000 2.505 297 H HA 0.518 5.074 4.556 -0.000 0.000 0.286 297 H C 1.663 176.795 175.328 -0.327 0.000 1.072 297 H CA 0.036 55.657 56.048 -0.712 0.000 1.141 297 H CB 0.280 29.302 29.762 -1.234 0.000 1.550 297 H HN 0.512 nan 8.280 nan 0.000 0.547 298 G N 0.233 108.943 108.800 -0.151 0.000 2.213 298 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.236 298 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.236 298 G C 0.154 175.061 174.900 0.010 0.000 0.991 298 G CA -0.311 44.788 45.100 -0.001 0.000 0.629 298 G HN 0.197 nan 8.290 nan 0.000 0.517 299 L N 3.375 124.521 121.223 -0.129 0.000 2.415 299 L HA 0.232 4.572 4.340 -0.000 0.000 0.269 299 L C 2.351 179.202 176.870 -0.032 0.000 1.244 299 L CA 1.610 56.365 54.840 -0.140 0.000 1.113 299 L CB -0.733 41.215 42.059 -0.186 0.000 1.352 299 L HN 0.542 nan 8.230 nan 0.000 0.433 300 T N -1.753 112.820 114.554 0.031 0.000 2.833 300 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 300 T C 1.066 175.780 174.700 0.024 0.000 1.054 300 T CA 1.135 63.251 62.100 0.026 0.000 1.135 300 T CB -0.111 68.780 68.868 0.039 0.000 0.869 300 T HN 0.490 nan 8.240 nan 0.000 0.466 301 D N 1.258 121.679 120.400 0.035 0.000 2.371 301 D HA 0.131 4.770 4.640 -0.000 0.000 0.221 301 D C 2.144 178.453 176.300 0.016 0.000 0.986 301 D CA 0.653 54.671 54.000 0.031 0.000 0.899 301 D CB -1.060 39.768 40.800 0.046 0.000 0.902 301 D HN 0.535 nan 8.370 nan 0.000 0.530 302 G N 0.623 109.424 108.800 0.001 0.000 2.476 302 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 302 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 302 G C 1.699 176.599 174.900 0.001 0.000 1.164 302 G CA 1.507 46.604 45.100 -0.005 0.000 0.768 302 G HN 0.291 nan 8.290 nan 0.000 0.560 303 T N 0.418 114.976 114.554 0.007 0.000 2.699 303 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 303 T C 2.140 176.844 174.700 0.008 0.000 1.036 303 T CA 1.480 63.586 62.100 0.009 0.000 1.147 303 T CB -0.166 68.713 68.868 0.018 0.000 0.862 303 T HN 0.308 nan 8.240 nan 0.000 0.446 304 E N 0.217 120.429 120.200 0.019 0.000 2.150 304 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 304 E C 2.368 178.974 176.600 0.011 0.000 0.985 304 E CA 0.661 57.075 56.400 0.024 0.000 0.814 304 E CB -0.255 29.468 29.700 0.039 0.000 0.752 304 E HN 0.503 nan 8.360 nan 0.000 0.466 305 C N 0.083 119.393 119.300 0.016 0.000 2.422 305 C HA -0.051 4.409 4.460 -0.000 0.000 0.279 305 C C 2.274 177.281 174.990 0.027 0.000 1.305 305 C CA 0.408 59.442 59.018 0.027 0.000 1.757 305 C CB -0.762 26.991 27.740 0.020 0.000 1.962 305 C HN 0.318 nan 8.230 nan 0.000 0.499 306 L N 0.253 121.477 121.223 0.002 0.000 2.818 306 L HA 0.108 4.447 4.340 -0.000 0.000 0.243 306 L C 2.046 178.897 176.870 -0.032 0.000 1.185 306 L CA 0.040 54.882 54.840 0.003 0.000 0.988 306 L CB -0.413 41.643 42.059 -0.005 0.000 1.292 306 L HN 0.224 nan 8.230 nan 0.000 0.519 307 Q N -0.062 119.675 119.800 -0.105 0.000 2.167 307 Q HA -0.170 4.169 4.340 -0.000 0.000 0.202 307 Q C 1.788 177.599 176.000 -0.314 0.000 0.970 307 Q CA 1.670 57.328 55.803 -0.241 0.000 0.855 307 Q CB -0.072 28.450 28.738 -0.360 0.000 0.911 307 Q HN 0.611 nan 8.270 nan 0.000 0.438 308 H N -0.065 118.900 119.070 -0.174 0.000 2.357 308 H HA -0.034 4.522 4.556 -0.000 0.000 0.301 308 H C 2.131 177.445 175.328 -0.023 0.000 1.082 308 H CA 1.171 57.071 56.048 -0.246 0.000 1.342 308 H CB -0.056 29.400 29.762 -0.511 0.000 1.389 308 H HN 0.090 nan 8.280 nan 0.000 0.511 309 L N -0.208 121.104 121.223 0.148 0.000 2.056 309 L HA -0.128 4.211 4.340 -0.000 0.000 0.207 309 L C 2.157 179.061 176.870 0.057 0.000 1.078 309 L CA 0.987 55.910 54.840 0.139 0.000 0.749 309 L CB -0.375 41.747 42.059 0.105 0.000 0.901 309 L HN 0.266 nan 8.230 nan 0.000 0.433 310 I N -0.305 120.266 120.570 0.002 0.000 2.127 310 I HA -0.351 3.818 4.170 -0.000 0.000 0.241 310 I C 2.660 178.753 176.117 -0.040 0.000 1.075 310 I CA 1.577 62.863 61.300 -0.025 0.000 1.334 310 I CB -0.302 37.670 38.000 -0.046 0.000 1.040 310 I HN 0.324 nan 8.210 nan 0.000 0.405 311 Q N -0.218 119.531 119.800 -0.085 0.000 2.167 311 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 311 Q C 2.183 178.176 176.000 -0.012 0.000 0.970 311 Q CA 1.893 57.640 55.803 -0.093 0.000 0.855 311 Q CB -0.212 28.401 28.738 -0.208 0.000 0.911 311 Q HN 0.523 nan 8.270 nan 0.000 0.438 312 T N 0.962 115.552 114.554 0.060 0.000 2.708 312 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 312 T C 1.981 176.710 174.700 0.049 0.000 1.037 312 T CA 1.253 63.419 62.100 0.110 0.000 1.146 312 T CB -0.351 68.641 68.868 0.206 0.000 0.865 312 T HN 0.406 nan 8.240 nan 0.000 0.435 313 A N 1.459 124.291 122.820 0.021 0.000 1.940 313 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 313 A C 2.260 179.819 177.584 -0.041 0.000 1.176 313 A CA 1.950 53.970 52.037 -0.029 0.000 0.631 313 A CB -0.500 18.473 19.000 -0.045 0.000 0.814 313 A HN 0.341 nan 8.150 nan 0.000 0.446 314 K N -0.492 119.893 120.400 -0.024 0.000 2.002 314 K HA -0.029 4.291 4.320 -0.000 0.000 0.209 314 K C 1.912 178.504 176.600 -0.013 0.000 1.048 314 K CA 1.382 57.656 56.287 -0.021 0.000 0.930 314 K CB -0.513 31.974 32.500 -0.021 0.000 0.714 314 K HN 0.490 nan 8.250 nan 0.000 0.438 315 L N 0.501 121.722 121.223 -0.004 0.000 2.043 315 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 315 L C 1.632 178.496 176.870 -0.009 0.000 1.075 315 L CA 1.444 56.281 54.840 -0.005 0.000 0.752 315 L CB -0.120 41.950 42.059 0.019 0.000 0.891 315 L HN 0.197 nan 8.230 nan 0.000 0.432 316 L N -0.970 120.271 121.223 0.030 0.000 2.465 316 L HA -0.110 4.230 4.340 -0.000 0.000 0.224 316 L C 2.170 179.108 176.870 0.113 0.000 1.145 316 L CA 0.669 55.574 54.840 0.109 0.000 0.834 316 L CB -0.256 41.855 42.059 0.086 0.000 0.944 316 L HN 0.457 nan 8.230 nan 0.000 0.451 317 Q N -0.813 119.009 119.800 0.037 0.000 2.391 317 Q HA 0.099 4.438 4.340 -0.000 0.000 0.243 317 Q C 0.638 176.729 176.000 0.153 0.000 0.874 317 Q CA -0.015 55.853 55.803 0.109 0.000 0.950 317 Q CB 0.933 29.653 28.738 -0.030 0.000 1.103 317 Q HN 0.394 nan 8.270 nan 0.000 0.544 318 V N -0.381 119.554 119.914 0.035 0.000 3.003 318 V HA 0.269 4.389 4.120 -0.000 0.000 0.305 318 V C 0.224 176.264 176.094 -0.090 0.000 1.078 318 V CA -0.924 61.369 62.300 -0.013 0.000 1.083 318 V CB 0.849 32.656 31.823 -0.027 0.000 1.039 318 V HN 0.138 nan 8.190 nan 0.000 0.481 319 R N 1.476 121.882 120.500 -0.156 0.000 2.570 319 R HA 0.220 4.559 4.340 -0.000 0.000 0.277 319 R C -0.017 176.139 176.300 -0.239 0.000 1.039 319 R CA 0.308 56.210 56.100 -0.331 0.000 1.065 319 R CB 0.291 30.348 30.300 -0.406 0.000 0.964 319 R HN 0.830 nan 8.270 nan 0.000 0.428 320 K N 4.143 124.393 120.400 -0.250 0.000 3.271 320 K HA 0.126 4.446 4.320 -0.000 0.000 0.192 320 K C -0.431 176.228 176.600 0.098 0.000 1.108 320 K CA -0.255 55.981 56.287 -0.084 0.000 0.902 320 K CB 0.800 33.217 32.500 -0.139 0.000 0.889 320 K HN 0.507 nan 8.250 nan 0.000 0.520 321 Y N 0.284 120.566 120.300 -0.030 0.000 2.353 321 Y HA 0.020 4.570 4.550 -0.000 0.000 0.294 321 Y C 1.665 177.549 175.900 -0.027 0.000 1.135 321 Y CA 0.241 58.327 58.100 -0.024 0.000 1.176 321 Y CB 0.148 38.595 38.460 -0.020 0.000 1.124 321 Y HN 0.129 nan 8.280 nan 0.000 0.537 322 T N -2.297 112.344 114.554 0.145 0.000 2.949 322 T HA 0.362 4.712 4.350 -0.000 0.000 0.287 322 T C 1.218 175.906 174.700 -0.019 0.000 1.034 322 T CA -0.645 61.481 62.100 0.044 0.000 1.018 322 T CB 1.422 70.311 68.868 0.034 0.000 1.135 322 T HN -0.116 nan 8.240 nan 0.000 0.532 323 I N 0.510 121.009 120.570 -0.119 0.000 2.286 323 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 323 I C 2.538 178.571 176.117 -0.140 0.000 1.115 323 I CA 1.555 62.681 61.300 -0.289 0.000 1.392 323 I CB -1.217 36.472 38.000 -0.518 0.000 1.065 323 I HN 0.914 nan 8.210 nan 0.000 0.418 324 E N 0.828 120.983 120.200 -0.076 0.000 2.077 324 E HA -0.247 4.102 4.350 -0.000 0.000 0.193 324 E C 1.663 178.270 176.600 0.012 0.000 0.989 324 E CA 1.348 57.736 56.400 -0.020 0.000 0.800 324 E CB 0.140 29.831 29.700 -0.014 0.000 0.746 324 E HN 0.400 nan 8.360 nan 0.000 0.452 325 D N 0.618 121.025 120.400 0.011 0.000 2.133 325 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 325 D C 1.903 178.223 176.300 0.034 0.000 0.997 325 D CA 0.873 54.880 54.000 0.011 0.000 0.840 325 D CB -0.146 40.653 40.800 -0.003 0.000 0.947 325 D HN 0.267 nan 8.370 nan 0.000 0.452 326 I N 1.432 122.046 120.570 0.073 0.000 2.394 326 I HA -0.164 4.006 4.170 -0.000 0.000 0.251 326 I C 1.630 177.835 176.117 0.148 0.000 1.136 326 I CA 1.107 62.487 61.300 0.133 0.000 1.425 326 I CB -0.784 37.377 38.000 0.268 0.000 1.079 326 I HN -0.042 nan 8.210 nan 0.000 0.425 327 D N 0.677 121.167 120.400 0.150 0.000 2.194 327 D HA -0.037 4.603 4.640 -0.000 0.000 0.204 327 D C 2.390 178.734 176.300 0.074 0.000 0.964 327 D CA 0.850 54.925 54.000 0.125 0.000 0.846 327 D CB 0.165 41.036 40.800 0.118 0.000 0.962 327 D HN 0.306 nan 8.370 nan 0.000 0.490 328 I N 0.923 121.525 120.570 0.054 0.000 2.179 328 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 328 I C 2.582 178.722 176.117 0.038 0.000 1.088 328 I CA 0.572 61.895 61.300 0.039 0.000 1.357 328 I CB -0.170 37.844 38.000 0.024 0.000 1.051 328 I HN -0.031 nan 8.210 nan 0.000 0.409 329 L N 0.861 122.104 121.223 0.034 0.000 2.081 329 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 329 L C 2.783 179.671 176.870 0.029 0.000 1.080 329 L CA 1.647 56.501 54.840 0.023 0.000 0.754 329 L CB -0.255 41.813 42.059 0.016 0.000 0.893 329 L HN 0.137 nan 8.230 nan 0.000 0.433 330 R N -0.662 119.863 120.500 0.042 0.000 2.092 330 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 330 R C 2.231 178.567 176.300 0.061 0.000 1.119 330 R CA 1.168 57.292 56.100 0.041 0.000 0.970 330 R CB -0.711 29.614 30.300 0.041 0.000 0.864 330 R HN 0.545 nan 8.270 nan 0.000 0.440 331 G N 0.857 109.698 108.800 0.069 0.000 2.394 331 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 331 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 331 G C 1.432 176.419 174.900 0.145 0.000 1.165 331 G CA 0.382 45.538 45.100 0.094 0.000 0.784 331 G HN 0.128 nan 8.290 nan 0.000 0.535 332 I N 0.639 121.267 120.570 0.097 0.000 2.179 332 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 332 I C 1.111 177.249 176.117 0.035 0.000 1.088 332 I CA 0.526 61.880 61.300 0.090 0.000 1.357 332 I CB -0.169 37.853 38.000 0.037 0.000 1.051 332 I HN 0.062 nan 8.210 nan 0.000 0.409 333 C N 1.521 120.811 119.300 -0.017 0.000 2.874 333 C HA 0.104 4.564 4.460 -0.000 0.000 0.523 333 C C 1.788 176.701 174.990 -0.127 0.000 1.234 333 C CA -0.781 58.160 59.018 -0.128 0.000 1.485 333 C CB -2.407 25.294 27.740 -0.065 0.000 1.916 333 C HN 0.487 nan 8.230 nan 0.000 0.630 334 Y N -0.918 119.353 120.300 -0.047 0.000 2.421 334 Y HA -0.069 4.481 4.550 -0.000 0.000 0.292 334 Y C 1.928 177.785 175.900 -0.072 0.000 1.136 334 Y CA 1.060 59.130 58.100 -0.049 0.000 1.255 334 Y CB -0.808 37.625 38.460 -0.044 0.000 0.991 334 Y HN 0.284 nan 8.280 nan 0.000 0.552 335 S N 0.579 116.030 115.700 -0.414 0.000 2.593 335 S HA 0.271 4.741 4.470 -0.000 0.000 0.217 335 S C 0.327 174.820 174.600 -0.179 0.000 0.966 335 S CA -0.214 57.784 58.200 -0.337 0.000 0.914 335 S CB -0.267 62.484 63.200 -0.747 0.000 0.776 335 S HN 0.245 nan 8.310 nan 0.000 0.523 336 L N 2.429 123.580 121.223 -0.120 0.000 2.307 336 L HA 0.399 4.739 4.340 -0.000 0.000 0.284 336 L C 0.753 177.624 176.870 0.001 0.000 1.023 336 L CA -0.761 54.061 54.840 -0.031 0.000 0.810 336 L CB 1.454 43.511 42.059 -0.002 0.000 1.231 336 L HN 0.094 nan 8.230 nan 0.000 0.423 337 T N -0.833 113.731 114.554 0.016 0.000 2.788 337 T HA 0.217 4.567 4.350 -0.000 0.000 0.287 337 T C -1.923 172.783 174.700 0.009 0.000 1.007 337 T CA -1.458 60.650 62.100 0.013 0.000 1.005 337 T CB 1.079 69.955 68.868 0.013 0.000 1.012 337 T HN 0.335 nan 8.240 nan 0.000 0.530 338 P HA 0.013 nan 4.420 nan 0.000 0.217 338 P C 1.622 178.911 177.300 -0.019 0.000 1.150 338 P CA 1.345 64.432 63.100 -0.023 0.000 0.832 338 P CB -0.310 31.366 31.700 -0.040 0.000 0.787 339 A N -0.510 122.302 122.820 -0.014 0.000 1.969 339 A HA -0.240 4.079 4.320 -0.000 0.000 0.218 339 A C 2.239 179.817 177.584 -0.010 0.000 1.169 339 A CA 1.505 53.531 52.037 -0.019 0.000 0.635 339 A CB -1.173 17.813 19.000 -0.023 0.000 0.810 339 A HN 0.186 nan 8.150 nan 0.000 0.445 340 Q N -1.070 118.743 119.800 0.021 0.000 2.020 340 Q HA -0.098 4.242 4.340 -0.000 0.000 0.198 340 Q C 1.978 178.019 176.000 0.068 0.000 0.974 340 Q CA 1.141 56.989 55.803 0.075 0.000 0.829 340 Q CB -0.293 28.547 28.738 0.170 0.000 0.894 340 Q HN 0.470 nan 8.270 nan 0.000 0.433 341 L N 1.184 122.437 121.223 0.050 0.000 2.021 341 L HA -0.278 4.061 4.340 -0.000 0.000 0.215 341 L C 2.405 179.287 176.870 0.019 0.000 1.074 341 L CA 1.866 56.726 54.840 0.034 0.000 0.760 341 L CB -0.941 41.125 42.059 0.011 0.000 0.889 341 L HN 0.323 nan 8.230 nan 0.000 0.433 342 Q N -0.926 118.875 119.800 0.002 0.000 2.119 342 Q HA -0.194 4.146 4.340 -0.000 0.000 0.201 342 Q C 2.118 178.119 176.000 0.001 0.000 0.972 342 Q CA 1.120 56.921 55.803 -0.004 0.000 0.847 342 Q CB 0.181 28.908 28.738 -0.019 0.000 0.903 342 Q HN 0.380 nan 8.270 nan 0.000 0.433 343 K N 0.510 120.904 120.400 -0.010 0.000 2.057 343 K HA -0.072 4.247 4.320 -0.000 0.000 0.206 343 K C 2.271 178.870 176.600 -0.002 0.000 1.050 343 K CA 0.712 56.984 56.287 -0.024 0.000 0.935 343 K CB -0.434 32.024 32.500 -0.070 0.000 0.715 343 K HN 0.256 nan 8.250 nan 0.000 0.439 344 L N 0.428 121.659 121.223 0.014 0.000 1.994 344 L HA -0.145 4.194 4.340 -0.000 0.000 0.208 344 L C 2.474 179.396 176.870 0.086 0.000 1.071 344 L CA 1.062 55.928 54.840 0.043 0.000 0.745 344 L CB -0.441 41.653 42.059 0.058 0.000 0.892 344 L HN 0.059 nan 8.230 nan 0.000 0.431 345 I N -0.209 120.397 120.570 0.060 0.000 2.163 345 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 345 I C 2.720 178.893 176.117 0.094 0.000 1.085 345 I CA 1.734 63.069 61.300 0.057 0.000 1.347 345 I CB -0.317 37.696 38.000 0.021 0.000 1.044 345 I HN 0.348 nan 8.210 nan 0.000 0.408 346 S N -0.136 115.603 115.700 0.065 0.000 2.447 346 S HA -0.174 4.296 4.470 -0.000 0.000 0.233 346 S C 1.736 176.380 174.600 0.073 0.000 1.006 346 S CA 0.742 58.978 58.200 0.061 0.000 0.957 346 S CB -0.315 62.903 63.200 0.031 0.000 0.773 346 S HN 0.538 nan 8.310 nan 0.000 0.507 347 Q N -0.494 119.354 119.800 0.080 0.000 2.319 347 Q HA 0.272 4.611 4.340 -0.000 0.000 0.202 347 Q C -0.518 175.542 176.000 0.099 0.000 0.896 347 Q CA -0.393 55.451 55.803 0.068 0.000 0.942 347 Q CB 0.123 28.883 28.738 0.036 0.000 1.083 347 Q HN 0.704 nan 8.270 nan 0.000 0.510 348 Y N 2.627 122.938 120.300 0.019 0.000 2.721 348 Y HA -0.098 4.452 4.550 -0.000 0.000 0.329 348 Y C -0.177 175.736 175.900 0.022 0.000 1.211 348 Y CA 0.290 58.404 58.100 0.025 0.000 1.512 348 Y CB 0.493 38.974 38.460 0.035 0.000 1.249 348 Y HN -0.025 nan 8.280 nan 0.000 0.549 349 Q N 6.051 125.549 119.800 -0.504 0.000 2.368 349 Q HA 0.298 4.638 4.340 -0.000 0.000 0.256 349 Q C -0.699 175.014 176.000 -0.479 0.000 0.980 349 Q CA -0.602 54.993 55.803 -0.346 0.000 0.887 349 Q CB 1.533 30.128 28.738 -0.238 0.000 1.221 349 Q HN 0.561 nan 8.270 nan 0.000 0.458 350 V N 1.902 121.705 119.914 -0.186 0.000 2.715 350 V HA 0.333 4.453 4.120 -0.000 0.000 0.299 350 V C 0.584 176.627 176.094 -0.084 0.000 1.054 350 V CA -0.277 61.996 62.300 -0.044 0.000 1.077 350 V CB 1.075 32.947 31.823 0.080 0.000 0.972 350 V HN 0.841 nan 8.190 nan 0.000 0.484 351 A N 3.522 126.310 122.820 -0.054 0.000 2.271 351 A HA 0.449 4.768 4.320 -0.000 0.000 0.288 351 A C -0.010 177.522 177.584 -0.086 0.000 1.094 351 A CA -0.689 51.306 52.037 -0.070 0.000 0.828 351 A CB 0.142 19.115 19.000 -0.044 0.000 1.091 351 A HN 0.820 nan 8.150 nan 0.000 0.493 352 D N -0.194 120.126 120.400 -0.134 0.000 2.525 352 D HA 0.209 4.849 4.640 -0.000 0.000 0.235 352 D C -0.139 176.017 176.300 -0.240 0.000 1.137 352 D CA 1.421 55.227 54.000 -0.325 0.000 0.868 352 D CB -0.219 40.352 40.800 -0.382 0.000 1.180 352 D HN 0.499 nan 8.370 nan 0.000 0.465 353 Y N -1.895 118.390 120.300 -0.025 0.000 4.907 353 Y HA -0.280 4.269 4.550 -0.000 0.000 0.246 353 Y C 0.722 176.609 175.900 -0.021 0.000 0.968 353 Y CA 0.870 58.955 58.100 -0.026 0.000 1.961 353 Y CB -1.915 36.525 38.460 -0.034 0.000 1.487 353 Y HN 0.496 nan 8.280 nan 0.000 0.575 354 E N 0.979 121.207 120.200 0.047 0.000 2.191 354 E HA 0.481 4.831 4.350 -0.000 0.000 0.278 354 E C -0.004 176.634 176.600 0.064 0.000 0.972 354 E CA -0.271 56.169 56.400 0.067 0.000 0.804 354 E CB 1.362 31.105 29.700 0.071 0.000 1.110 354 E HN 0.144 nan 8.360 nan 0.000 0.394 355 S N 4.540 120.295 115.700 0.091 0.000 2.533 355 S HA 0.200 4.670 4.470 -0.000 0.000 0.282 355 S C -2.213 172.441 174.600 0.091 0.000 1.304 355 S CA -1.174 57.051 58.200 0.042 0.000 1.063 355 S CB 0.404 63.565 63.200 -0.065 0.000 0.881 355 S HN 0.355 nan 8.310 nan 0.000 0.493 356 P HA 0.104 nan 4.420 nan 0.000 0.269 356 P C -0.390 176.965 177.300 0.092 0.000 1.217 356 P CA -0.360 62.784 63.100 0.073 0.000 0.783 356 P CB 0.269 31.987 31.700 0.030 0.000 0.898 357 I N 2.938 123.577 120.570 0.114 0.000 2.517 357 I HA 0.083 4.253 4.170 -0.000 0.000 0.285 357 I C -1.890 174.263 176.117 0.061 0.000 1.106 357 I CA -1.846 59.511 61.300 0.094 0.000 1.402 357 I CB -0.262 37.789 38.000 0.084 0.000 1.399 357 I HN 0.174 nan 8.210 nan 0.000 0.535 358 P HA 0.034 nan 4.420 nan 0.000 0.266 358 P C 0.664 177.984 177.300 0.033 0.000 1.195 358 P CA -0.258 62.855 63.100 0.022 0.000 0.768 358 P CB 0.527 32.231 31.700 0.006 0.000 0.838 359 Q N 2.383 122.197 119.800 0.024 0.000 2.181 359 Q HA -0.211 4.129 4.340 -0.000 0.000 0.205 359 Q C 1.705 177.728 176.000 0.039 0.000 0.980 359 Q CA 1.637 57.458 55.803 0.029 0.000 0.862 359 Q CB -0.321 28.429 28.738 0.019 0.000 0.905 359 Q HN 0.680 nan 8.270 nan 0.000 0.429 360 E N 0.185 120.403 120.200 0.031 0.000 2.153 360 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 360 E C 1.948 178.591 176.600 0.073 0.000 0.988 360 E CA 0.829 57.251 56.400 0.036 0.000 0.811 360 E CB -0.321 29.382 29.700 0.006 0.000 0.746 360 E HN 0.372 nan 8.360 nan 0.000 0.466 361 I N 0.809 121.424 120.570 0.075 0.000 2.406 361 I HA -0.168 4.002 4.170 -0.000 0.000 0.249 361 I C 2.526 178.728 176.117 0.141 0.000 1.122 361 I CA 0.471 61.846 61.300 0.125 0.000 1.431 361 I CB -0.021 38.036 38.000 0.095 0.000 1.087 361 I HN 0.091 nan 8.210 nan 0.000 0.424 362 L N 0.756 122.033 121.223 0.090 0.000 2.046 362 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 362 L C 2.759 179.669 176.870 0.067 0.000 1.077 362 L CA 1.564 56.445 54.840 0.069 0.000 0.747 362 L CB -0.618 41.472 42.059 0.052 0.000 0.896 362 L HN 0.332 nan 8.230 nan 0.000 0.432 363 R N -1.134 119.414 120.500 0.079 0.000 2.153 363 R HA -0.204 4.136 4.340 -0.000 0.000 0.218 363 R C 2.369 178.734 176.300 0.108 0.000 1.072 363 R CA 1.080 57.224 56.100 0.072 0.000 0.990 363 R CB -0.881 29.456 30.300 0.062 0.000 0.889 363 R HN 0.219 nan 8.270 nan 0.000 0.452 364 Y N 1.922 122.227 120.300 0.009 0.000 2.181 364 Y HA -0.148 4.402 4.550 -0.000 0.000 0.288 364 Y C 1.986 177.891 175.900 0.009 0.000 1.146 364 Y CA 1.464 59.569 58.100 0.009 0.000 1.164 364 Y CB -0.125 38.341 38.460 0.010 0.000 0.982 364 Y HN -0.101 nan 8.280 nan 0.000 0.515 365 V N 0.137 120.018 119.914 -0.054 0.000 2.379 365 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 365 V C 2.682 178.710 176.094 -0.111 0.000 1.044 365 V CA 1.547 63.763 62.300 -0.141 0.000 1.036 365 V CB -1.547 30.258 31.823 -0.030 0.000 0.664 365 V HN 0.500 nan 8.190 nan 0.000 0.453 366 A N 0.030 122.821 122.820 -0.048 0.000 1.972 366 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 366 A C 1.872 179.427 177.584 -0.049 0.000 1.169 366 A CA 2.008 54.024 52.037 -0.035 0.000 0.635 366 A CB -0.486 18.509 19.000 -0.008 0.000 0.810 366 A HN 0.547 nan 8.150 nan 0.000 0.446 367 D N -0.533 119.831 120.400 -0.060 0.000 2.347 367 D HA 0.068 4.707 4.640 -0.000 0.000 0.213 367 D C 1.662 177.898 176.300 -0.107 0.000 0.985 367 D CA 0.409 54.375 54.000 -0.056 0.000 0.879 367 D CB -0.121 40.672 40.800 -0.011 0.000 0.919 367 D HN 0.534 nan 8.370 nan 0.000 0.526 368 I N 0.183 120.636 120.570 -0.195 0.000 2.353 368 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 368 I C 2.239 178.292 176.117 -0.108 0.000 1.119 368 I CA 0.447 61.630 61.300 -0.194 0.000 1.417 368 I CB 0.085 37.908 38.000 -0.293 0.000 1.078 368 I HN -0.134 nan 8.210 nan 0.000 0.421 369 V N 1.092 120.953 119.914 -0.088 0.000 2.358 369 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 369 V C 2.551 178.622 176.094 -0.039 0.000 1.047 369 V CA 1.711 63.979 62.300 -0.054 0.000 1.035 369 V CB -0.689 31.108 31.823 -0.044 0.000 0.658 369 V HN 0.411 nan 8.190 nan 0.000 0.452 370 K N 0.524 120.901 120.400 -0.037 0.000 2.103 370 K HA -0.286 4.034 4.320 -0.000 0.000 0.207 370 K C 2.221 178.808 176.600 -0.022 0.000 1.048 370 K CA 2.080 58.353 56.287 -0.024 0.000 0.930 370 K CB -0.069 32.419 32.500 -0.019 0.000 0.716 370 K HN 0.338 nan 8.250 nan 0.000 0.444 371 K N 1.262 121.645 120.400 -0.030 0.000 2.001 371 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 371 K C 1.985 178.573 176.600 -0.019 0.000 1.048 371 K CA 1.817 58.090 56.287 -0.023 0.000 0.932 371 K CB -0.202 32.280 32.500 -0.030 0.000 0.715 371 K HN 0.107 nan 8.250 nan 0.000 0.437 372 E N 0.023 120.208 120.200 -0.026 0.000 2.085 372 E HA -0.162 4.187 4.350 -0.000 0.000 0.194 372 E C 1.656 178.249 176.600 -0.011 0.000 0.994 372 E CA 1.601 57.990 56.400 -0.018 0.000 0.801 372 E CB -0.371 29.316 29.700 -0.022 0.000 0.743 372 E HN 0.388 nan 8.360 nan 0.000 0.453 373 A N 0.694 123.507 122.820 -0.013 0.000 1.877 373 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 373 A C 2.435 180.016 177.584 -0.005 0.000 1.186 373 A CA 2.132 54.164 52.037 -0.008 0.000 0.620 373 A CB -1.054 17.941 19.000 -0.009 0.000 0.822 373 A HN 0.403 nan 8.150 nan 0.000 0.443 374 A N -0.767 122.050 122.820 -0.006 0.000 2.014 374 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 374 A C 2.017 179.600 177.584 -0.001 0.000 1.163 374 A CA 1.098 53.133 52.037 -0.003 0.000 0.652 374 A CB -0.482 18.517 19.000 -0.003 0.000 0.808 374 A HN 0.463 nan 8.150 nan 0.000 0.449 375 L N 0.670 121.891 121.223 -0.002 0.000 2.456 375 L HA -0.129 4.211 4.340 -0.000 0.000 0.224 375 L C 2.774 179.644 176.870 0.001 0.000 1.148 375 L CA 1.100 55.940 54.840 -0.001 0.000 0.825 375 L CB -0.300 41.758 42.059 -0.002 0.000 0.937 375 L HN 0.648 nan 8.230 nan 0.000 0.450 376 S N -0.908 114.793 115.700 0.001 0.000 2.440 376 S HA -0.113 4.357 4.470 -0.000 0.000 0.238 376 S C 1.006 175.608 174.600 0.004 0.000 1.010 376 S CA 0.849 59.051 58.200 0.003 0.000 0.972 376 S CB -0.287 62.915 63.200 0.004 0.000 0.774 376 S HN 0.440 nan 8.310 nan 0.000 0.501 377 S N 0.566 116.268 115.700 0.003 0.000 2.216 377 S HA 0.629 5.098 4.470 -0.000 0.000 0.156 377 S C -0.438 174.164 174.600 0.003 0.000 1.665 377 S CA -0.784 57.419 58.200 0.003 0.000 1.262 377 S CB 1.034 64.236 63.200 0.003 0.000 1.207 377 S HN 0.183 nan 8.310 nan 0.000 0.427 378 S N 1.292 116.994 115.700 0.003 0.000 2.707 378 S HA 0.861 5.331 4.470 -0.000 0.000 0.276 378 S C 0.883 175.486 174.600 0.004 0.000 1.179 378 S CA -0.407 57.795 58.200 0.004 0.000 0.992 378 S CB 1.006 64.209 63.200 0.004 0.000 1.030 378 S HN 0.895 nan 8.310 nan 0.000 0.554 391 I N 0.462 120.960 120.570 -0.119 0.000 3.111 391 I HA 0.385 4.555 4.170 -0.000 0.000 0.272 391 I C -0.375 175.660 176.117 -0.136 0.000 1.268 391 I CA 0.492 61.680 61.300 -0.186 0.000 1.467 391 I CB -0.155 37.632 38.000 -0.355 0.000 1.087 391 I HN 0.285 nan 8.210 nan 0.000 0.467 392 F N 2.023 122.020 119.950 0.078 0.000 2.379 392 F HA 0.529 5.056 4.527 -0.000 0.000 0.332 392 F C 0.377 176.202 175.800 0.040 0.000 1.096 392 F CA -0.905 57.145 58.000 0.084 0.000 1.105 392 F CB 0.950 39.965 39.000 0.025 0.000 1.189 392 F HN -0.209 nan 8.300 nan 0.000 0.515 393 I N 1.759 122.471 120.570 0.237 0.000 2.395 393 I HA 0.160 4.330 4.170 -0.000 0.000 0.289 393 I C 0.135 176.277 176.117 0.041 0.000 1.023 393 I CA -0.305 60.999 61.300 0.008 0.000 1.350 393 I CB 0.935 38.806 38.000 -0.215 0.000 1.409 393 I HN 0.498 nan 8.210 nan 0.000 0.507 394 T N 7.654 122.222 114.554 0.022 0.000 2.752 394 T HA 0.215 4.565 4.350 -0.000 0.000 0.295 394 T C -2.182 172.532 174.700 0.024 0.000 0.923 394 T CA -0.851 61.262 62.100 0.022 0.000 1.112 394 T CB 0.139 69.025 68.868 0.030 0.000 0.884 394 T HN 0.324 nan 8.240 nan 0.000 0.525 395 P HA 0.309 nan 4.420 nan 0.000 0.275 395 P C -0.320 177.083 177.300 0.173 0.000 1.227 395 P CA -0.510 62.639 63.100 0.082 0.000 0.781 395 P CB 0.559 32.274 31.700 0.026 0.000 0.906 396 E N 0.911 121.267 120.200 0.260 0.000 2.052 396 E HA 0.183 4.532 4.350 -0.000 0.000 0.283 396 E C 0.478 177.259 176.600 0.303 0.000 1.071 396 E CA 0.043 56.590 56.400 0.246 0.000 0.851 396 E CB -0.133 29.746 29.700 0.299 0.000 1.066 396 E HN 0.395 nan 8.360 nan 0.000 0.396 397 T N 1.063 115.678 114.554 0.102 0.000 3.054 397 T HA 0.460 4.810 4.350 -0.000 0.000 0.255 397 T C 1.001 175.499 174.700 -0.337 0.000 1.035 397 T CA -0.010 62.098 62.100 0.013 0.000 0.941 397 T CB 0.029 68.910 68.868 0.020 0.000 1.026 397 T HN 0.557 nan 8.240 nan 0.000 0.533 398 G N 2.824 111.172 108.800 -0.753 0.000 2.632 398 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.224 398 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.224 398 G C -2.486 172.122 174.900 -0.487 0.000 1.341 398 G CA -0.620 43.731 45.100 -1.248 0.000 0.880 398 G HN 0.568 nan 8.290 nan 0.000 0.566 399 P HA 0.503 nan 4.420 nan 0.000 0.268 399 P C -0.632 176.409 177.300 -0.431 0.000 1.208 399 P CA 0.219 63.117 63.100 -0.337 0.000 0.777 399 P CB 0.126 31.823 31.700 -0.006 0.000 0.875 400 F N -1.012 118.962 119.950 0.039 0.000 2.470 400 F HA 0.256 4.783 4.527 -0.000 0.000 0.329 400 F C 1.197 177.082 175.800 0.141 0.000 1.072 400 F CA -0.652 57.416 58.000 0.113 0.000 0.989 400 F CB 0.671 39.779 39.000 0.180 0.000 1.193 400 F HN 0.071 nan 8.300 nan 0.000 0.481 401 T N 1.233 116.007 114.554 0.366 0.000 2.871 401 T HA -0.053 4.297 4.350 -0.000 0.000 0.296 401 T C -0.256 174.526 174.700 0.136 0.000 0.998 401 T CA -0.041 62.230 62.100 0.286 0.000 1.162 401 T CB -0.089 68.893 68.868 0.190 0.000 0.947 401 T HN 0.427 nan 8.240 nan 0.000 0.536 402 D N 5.031 125.512 120.400 0.134 0.000 2.363 402 D HA 0.066 4.706 4.640 -0.000 0.000 0.263 402 D C -0.951 175.249 176.300 -0.165 0.000 1.258 402 D CA -2.183 51.742 54.000 -0.125 0.000 0.907 402 D CB 1.051 41.941 40.800 0.149 0.000 1.107 402 D HN 0.183 nan 8.370 nan 0.000 0.495 403 P HA -0.140 nan 4.420 nan 0.000 0.222 403 P C 1.385 178.544 177.300 -0.235 0.000 1.147 403 P CA 0.725 63.653 63.100 -0.287 0.000 0.790 403 P CB -0.018 31.454 31.700 -0.379 0.000 0.780 404 F N 1.729 121.600 119.950 -0.132 0.000 2.216 404 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 404 F C 2.640 178.425 175.800 -0.025 0.000 1.085 404 F CA 1.883 59.855 58.000 -0.047 0.000 1.326 404 F CB -1.305 37.670 39.000 -0.042 0.000 1.027 404 F HN 0.027 nan 8.300 nan 0.000 0.497 405 S N -0.052 115.721 115.700 0.121 0.000 2.507 405 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 405 S C 1.562 176.205 174.600 0.072 0.000 0.988 405 S CA 0.737 58.982 58.200 0.075 0.000 0.944 405 S CB -0.772 62.460 63.200 0.054 0.000 0.762 405 S HN 0.466 nan 8.310 nan 0.000 0.526 406 L N 0.594 121.845 121.223 0.047 0.000 2.592 406 L HA 0.390 4.730 4.340 -0.000 0.000 0.227 406 L C -0.199 176.696 176.870 0.042 0.000 1.127 406 L CA -0.071 54.789 54.840 0.034 0.000 0.884 406 L CB -0.052 42.012 42.059 0.008 0.000 1.065 406 L HN 0.298 nan 8.230 nan 0.000 0.457 407 I N 0.268 120.878 120.570 0.067 0.000 2.608 407 I HA 0.198 4.368 4.170 -0.000 0.000 0.295 407 I C 0.282 176.471 176.117 0.120 0.000 1.049 407 I CA -0.926 60.418 61.300 0.074 0.000 1.063 407 I CB 1.842 39.878 38.000 0.060 0.000 1.248 407 I HN 0.005 nan 8.210 nan 0.000 0.424 408 K N 4.172 124.632 120.400 0.101 0.000 2.524 408 K HA 0.043 4.363 4.320 -0.000 0.000 0.279 408 K C 0.101 176.790 176.600 0.149 0.000 0.993 408 K CA 0.028 56.383 56.287 0.112 0.000 1.030 408 K CB 0.582 33.130 32.500 0.081 0.000 0.891 408 K HN 0.839 nan 8.250 nan 0.000 0.488 409 T N 2.170 116.827 114.554 0.172 0.000 2.813 409 T HA 0.160 4.510 4.350 -0.000 0.000 0.297 409 T C 0.297 175.091 174.700 0.157 0.000 1.036 409 T CA -0.659 61.560 62.100 0.198 0.000 1.044 409 T CB 0.508 69.486 68.868 0.183 0.000 0.993 409 T HN 0.569 nan 8.240 nan 0.000 0.535 410 R N 1.371 121.969 120.500 0.163 0.000 2.491 410 R HA 0.218 4.558 4.340 -0.000 0.000 0.283 410 R C 0.357 176.712 176.300 0.091 0.000 1.072 410 R CA -0.793 55.357 56.100 0.083 0.000 1.048 410 R CB 0.393 30.705 30.300 0.020 0.000 0.983 410 R HN 0.505 nan 8.270 nan 0.000 0.450 411 K N 2.942 123.354 120.400 0.019 0.000 2.379 411 K HA 0.067 4.387 4.320 -0.000 0.000 0.284 411 K C -0.748 175.790 176.600 -0.104 0.000 1.044 411 K CA -0.024 56.284 56.287 0.034 0.000 0.974 411 K CB 0.246 32.757 32.500 0.018 0.000 0.962 411 K HN 0.385 nan 8.250 nan 0.000 0.474 412 F N 4.404 124.260 119.950 -0.157 0.000 2.423 412 F HA 0.088 4.614 4.527 -0.000 0.000 0.356 412 F C 0.628 176.192 175.800 -0.394 0.000 1.170 412 F CA -0.073 57.694 58.000 -0.389 0.000 1.163 412 F CB 0.483 39.012 39.000 -0.785 0.000 1.318 412 F HN 0.343 nan 8.300 nan 0.000 0.569 413 D N 3.715 123.952 120.400 -0.271 0.000 2.255 413 D HA 0.078 4.718 4.640 -0.000 0.000 0.249 413 D C -0.103 176.126 176.300 -0.120 0.000 1.078 413 D CA -0.403 53.504 54.000 -0.155 0.000 0.896 413 D CB 1.155 41.868 40.800 -0.145 0.000 1.194 413 D HN 0.497 nan 8.370 nan 0.000 0.429 414 Q N -0.380 119.397 119.800 -0.038 0.000 2.300 414 Q HA 0.311 4.651 4.340 -0.000 0.000 0.280 414 Q C -0.778 175.208 176.000 -0.023 0.000 1.033 414 Q CA -0.153 55.655 55.803 0.008 0.000 0.903 414 Q CB 0.626 29.387 28.738 0.038 0.000 1.195 414 Q HN 0.092 nan 8.270 nan 0.000 0.386 415 V N 2.215 122.121 119.914 -0.014 0.000 2.680 415 V HA 0.197 4.317 4.120 -0.000 0.000 0.309 415 V C -0.066 176.028 176.094 0.000 0.000 1.052 415 V CA -1.060 61.223 62.300 -0.028 0.000 0.908 415 V CB 1.974 33.763 31.823 -0.056 0.000 1.001 415 V HN 0.848 nan 8.190 nan 0.000 0.431 416 E N 2.396 122.596 120.200 0.000 0.000 2.502 416 E HA 0.052 4.402 4.350 -0.000 0.000 0.261 416 E C 0.381 177.014 176.600 0.055 0.000 0.974 416 E CA 0.122 56.535 56.400 0.022 0.000 0.936 416 E CB 0.685 30.393 29.700 0.013 0.000 0.926 416 E HN 0.784 nan 8.360 nan 0.000 0.459 417 A N 4.792 127.642 122.820 0.051 0.000 2.541 417 A HA 0.043 4.363 4.320 -0.000 0.000 0.293 417 A C -0.518 177.130 177.584 0.108 0.000 1.307 417 A CA 0.167 52.237 52.037 0.055 0.000 0.978 417 A CB -0.605 18.409 19.000 0.024 0.000 1.111 417 A HN 0.501 nan 8.150 nan 0.000 0.535 418 Y N 2.185 122.472 120.300 -0.021 0.000 2.468 418 Y HA 0.697 5.247 4.550 -0.000 0.000 0.342 418 Y C -0.775 175.110 175.900 -0.024 0.000 1.021 418 Y CA -1.665 56.422 58.100 -0.021 0.000 1.079 418 Y CB 1.515 39.967 38.460 -0.014 0.000 1.226 418 Y HN 0.617 nan 8.280 nan 0.000 0.460 419 I N 7.652 127.778 120.570 -0.741 0.000 2.571 419 I HA 0.461 4.631 4.170 -0.000 0.000 0.286 419 I C -2.851 172.671 176.117 -0.991 0.000 1.134 419 I CA -2.338 58.532 61.300 -0.716 0.000 1.052 419 I CB 1.944 39.740 38.000 -0.340 0.000 1.237 419 I HN 0.515 nan 8.210 nan 0.000 0.435 420 P HA 0.044 nan 4.420 nan 0.000 0.263 420 P C 0.342 177.325 177.300 -0.529 0.000 1.175 420 P CA 0.230 62.891 63.100 -0.732 0.000 0.761 420 P CB 0.890 32.123 31.700 -0.778 0.000 0.794 421 A N 4.972 127.659 122.820 -0.222 0.000 1.933 421 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 421 A C 1.796 179.323 177.584 -0.095 0.000 1.175 421 A CA 1.237 53.204 52.037 -0.117 0.000 0.628 421 A CB -1.387 17.620 19.000 0.011 0.000 0.814 421 A HN 0.856 nan 8.150 nan 0.000 0.444 422 W N -0.014 121.221 121.300 -0.109 0.000 2.611 422 W HA 0.182 4.842 4.660 -0.000 0.000 0.251 422 W C -0.059 176.403 176.519 -0.095 0.000 1.265 422 W CA -0.132 57.156 57.345 -0.095 0.000 1.295 422 W CB -0.966 28.433 29.460 -0.102 0.000 1.129 422 W HN 0.084 nan 8.180 nan 0.000 0.630 423 L N 2.290 123.028 121.223 -0.809 0.000 2.452 423 L HA 0.111 4.450 4.340 -0.000 0.000 0.267 423 L C 0.942 177.625 176.870 -0.311 0.000 1.188 423 L CA 0.191 54.566 54.840 -0.775 0.000 0.821 423 L CB 1.013 42.560 42.059 -0.854 0.000 1.102 423 L HN -0.207 nan 8.230 nan 0.000 0.470 424 S N 3.694 119.276 115.700 -0.197 0.000 2.130 424 S HA 0.503 4.973 4.470 -0.000 0.000 0.165 424 S C -0.673 173.878 174.600 -0.081 0.000 1.677 424 S CA -0.541 57.600 58.200 -0.098 0.000 1.227 424 S CB -0.195 62.986 63.200 -0.031 0.000 1.115 424 S HN 0.421 nan 8.310 nan 0.000 0.452 425 L N 4.662 125.824 121.223 -0.102 0.000 2.433 425 L HA 0.380 4.719 4.340 -0.000 0.000 0.256 425 L C -2.008 174.823 176.870 -0.065 0.000 1.063 425 L CA -1.981 52.816 54.840 -0.072 0.000 0.922 425 L CB 1.546 43.556 42.059 -0.082 0.000 1.238 425 L HN 0.285 nan 8.230 nan 0.000 0.466 426 P HA -0.138 nan 4.420 nan 0.000 0.214 426 P C 1.544 178.817 177.300 -0.045 0.000 1.163 426 P CA 1.250 64.323 63.100 -0.044 0.000 0.889 426 P CB 0.432 32.113 31.700 -0.031 0.000 0.790 427 S N -1.240 114.435 115.700 -0.041 0.000 2.368 427 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 427 S C 1.942 176.509 174.600 -0.054 0.000 1.029 427 S CA 1.740 59.912 58.200 -0.046 0.000 0.988 427 S CB -1.346 61.826 63.200 -0.046 0.000 0.838 427 S HN 0.265 nan 8.310 nan 0.000 0.462 428 T N 2.000 116.522 114.554 -0.053 0.000 2.708 428 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 428 T C 1.844 176.503 174.700 -0.068 0.000 1.037 428 T CA 1.476 63.542 62.100 -0.057 0.000 1.146 428 T CB -0.230 68.612 68.868 -0.042 0.000 0.865 428 T HN 0.431 nan 8.240 nan 0.000 0.435 429 K N 0.651 121.004 120.400 -0.078 0.000 2.147 429 K HA -0.118 4.201 4.320 -0.000 0.000 0.205 429 K C 2.458 179.021 176.600 -0.063 0.000 1.049 429 K CA 1.073 57.308 56.287 -0.087 0.000 0.936 429 K CB -0.012 32.427 32.500 -0.102 0.000 0.722 429 K HN -0.027 nan 8.250 nan 0.000 0.446 430 R N 1.212 121.681 120.500 -0.051 0.000 2.075 430 R HA 0.024 4.364 4.340 -0.000 0.000 0.232 430 R C 1.953 178.234 176.300 -0.030 0.000 1.126 430 R CA 1.458 57.535 56.100 -0.037 0.000 0.963 430 R CB -0.609 29.670 30.300 -0.034 0.000 0.858 430 R HN 0.301 nan 8.270 nan 0.000 0.435 431 I N -0.213 120.334 120.570 -0.038 0.000 2.163 431 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 431 I C 2.064 178.168 176.117 -0.023 0.000 1.085 431 I CA 1.420 62.702 61.300 -0.030 0.000 1.347 431 I CB -0.275 37.693 38.000 -0.052 0.000 1.044 431 I HN -0.021 nan 8.210 nan 0.000 0.408 432 V N 0.554 120.446 119.914 -0.037 0.000 2.343 432 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 432 V C 2.047 178.131 176.094 -0.018 0.000 1.051 432 V CA 2.024 64.304 62.300 -0.033 0.000 1.036 432 V CB -0.713 31.077 31.823 -0.054 0.000 0.654 432 V HN 0.394 nan 8.190 nan 0.000 0.451 433 D N -0.067 120.320 120.400 -0.022 0.000 2.117 433 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 433 D C 1.993 178.295 176.300 0.003 0.000 0.987 433 D CA 0.994 54.988 54.000 -0.010 0.000 0.829 433 D CB -0.267 40.523 40.800 -0.017 0.000 0.961 433 D HN 0.197 nan 8.370 nan 0.000 0.460 434 L N 0.439 121.665 121.223 0.005 0.000 2.017 434 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 434 L C 2.519 179.407 176.870 0.031 0.000 1.073 434 L CA 0.939 55.792 54.840 0.021 0.000 0.745 434 L CB -1.009 41.067 42.059 0.028 0.000 0.894 434 L HN -0.043 nan 8.230 nan 0.000 0.432 435 V N -0.066 119.864 119.914 0.027 0.000 2.282 435 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 435 V C 2.737 178.845 176.094 0.023 0.000 1.057 435 V CA 1.763 64.079 62.300 0.027 0.000 1.032 435 V CB -1.143 30.688 31.823 0.014 0.000 0.645 435 V HN 0.524 nan 8.190 nan 0.000 0.447 436 A N -1.275 121.556 122.820 0.018 0.000 1.978 436 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 436 A C 2.162 179.759 177.584 0.020 0.000 1.170 436 A CA 1.982 54.031 52.037 0.020 0.000 0.636 436 A CB -0.475 18.537 19.000 0.021 0.000 0.810 436 A HN 0.654 nan 8.150 nan 0.000 0.448 437 Q N -0.541 119.271 119.800 0.020 0.000 2.084 437 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 437 Q C 2.172 178.186 176.000 0.023 0.000 0.978 437 Q CA 1.628 57.444 55.803 0.020 0.000 0.844 437 Q CB -0.207 28.544 28.738 0.021 0.000 0.898 437 Q HN 0.994 nan 8.270 nan 0.000 0.426 438 Q N -0.363 119.454 119.800 0.028 0.000 2.482 438 Q HA -0.006 4.334 4.340 -0.000 0.000 0.209 438 Q C 1.479 177.493 176.000 0.024 0.000 0.961 438 Q CA 0.601 56.422 55.803 0.029 0.000 0.945 438 Q CB 0.136 28.896 28.738 0.037 0.000 1.012 438 Q HN 0.128 nan 8.270 nan 0.000 0.515 439 V N 0.557 120.484 119.914 0.023 0.000 2.788 439 V HA -0.039 4.081 4.120 -0.000 0.000 0.251 439 V C 1.319 177.424 176.094 0.019 0.000 1.068 439 V CA 0.582 62.895 62.300 0.021 0.000 1.090 439 V CB 0.164 32.000 31.823 0.021 0.000 0.710 439 V HN 0.211 nan 8.190 nan 0.000 0.467 440 V N 0.000 119.925 119.914 0.018 0.000 2.409 440 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 440 V CA 0.000 62.309 62.300 0.015 0.000 1.235 440 V CB 0.000 31.831 31.823 0.014 0.000 1.184 440 V HN 0.000 nan 8.190 nan 0.000 0.556