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 1zoi_1_B DATA FIRST_RESID 2 DATA SEQUENCE SYVTTKDGVQ IFYKDWGPRD APVIHFHHGW PLSADDWDAQ LLFFLAHGYR DATA SEQUENCE VVAHDRRGHG RSSQVWDGHD MDHYADDVAA VVAHLGIQGA VHVGHSTGGG DATA SEQUENCE EVVRYMARHP EDKVAKAVLI AAVPPLMVQT PGNPGGLPKS VFDGFQAQVA DATA SEQUENCE SNRAQFYRDV PAGPFYGYNR PGVEASEGII GNWWRQGMIG SAKAHYDGIV DATA SEQUENCE AFSQTDFTED LKGIQQPVLV MHGDDDQIVP YENSGVLSAK LLPNGALKTY DATA SEQUENCE KGYPHGMPTT HADVINADLL AFIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 173.922 174.600 -1.131 0.000 1.055 2 S CA 0.000 57.681 58.200 -0.865 0.000 1.107 2 S CB 0.000 62.596 63.200 -1.007 0.000 0.593 3 Y N 0.384 120.500 120.300 -0.306 0.000 2.545 3 Y HA 0.690 5.240 4.550 -0.001 0.000 0.348 3 Y C -0.306 175.626 175.900 0.053 0.000 1.002 3 Y CA -0.892 57.182 58.100 -0.043 0.000 1.039 3 Y CB 1.890 40.368 38.460 0.031 0.000 1.271 3 Y HN 0.605 nan 8.280 nan 0.000 0.467 4 V N -1.220 118.828 119.914 0.223 0.000 2.656 4 V HA 0.709 4.829 4.120 -0.000 0.000 0.307 4 V C -0.604 175.503 176.094 0.022 0.000 1.051 4 V CA -0.715 61.524 62.300 -0.102 0.000 0.893 4 V CB 1.516 33.191 31.823 -0.247 0.000 0.999 4 V HN 0.759 nan 8.190 nan 0.000 0.426 5 T N 3.868 118.411 114.554 -0.019 0.000 2.744 5 T HA 0.504 4.853 4.350 -0.000 0.000 0.291 5 T C 0.618 175.334 174.700 0.026 0.000 0.957 5 T CA 0.229 62.347 62.100 0.030 0.000 1.002 5 T CB 0.821 69.704 68.868 0.026 0.000 0.919 5 T HN 1.206 nan 8.240 nan 0.000 0.468 6 T N 0.520 115.105 114.554 0.052 0.000 2.766 6 T HA 0.196 4.545 4.350 -0.000 0.000 0.295 6 T C 1.607 176.337 174.700 0.050 0.000 1.024 6 T CA -0.754 61.376 62.100 0.051 0.000 1.018 6 T CB 0.636 69.552 68.868 0.079 0.000 1.002 6 T HN 0.660 nan 8.240 nan 0.000 0.532 7 K N 0.479 120.909 120.400 0.049 0.000 2.152 7 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 7 K C 0.879 177.509 176.600 0.051 0.000 1.048 7 K CA 1.677 57.992 56.287 0.046 0.000 0.933 7 K CB -0.402 32.123 32.500 0.042 0.000 0.721 7 K HN 0.752 nan 8.250 nan 0.000 0.447 8 D N -0.203 120.235 120.400 0.064 0.000 2.395 8 D HA 0.121 4.760 4.640 -0.000 0.000 0.226 8 D C 0.801 177.139 176.300 0.064 0.000 1.146 8 D CA 0.248 54.289 54.000 0.068 0.000 0.830 8 D CB 0.251 41.105 40.800 0.091 0.000 0.958 8 D HN 0.441 nan 8.370 nan 0.000 0.501 9 G N -0.190 108.646 108.800 0.060 0.000 2.147 9 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 9 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 9 G C 0.057 174.997 174.900 0.066 0.000 1.005 9 G CA 0.225 45.359 45.100 0.057 0.000 0.713 9 G HN 0.374 nan 8.290 nan 0.000 0.515 10 V N 1.108 121.072 119.914 0.082 0.000 2.481 10 V HA 0.456 4.576 4.120 -0.000 0.000 0.286 10 V C 0.330 176.497 176.094 0.122 0.000 1.042 10 V CA -0.721 61.642 62.300 0.106 0.000 0.928 10 V CB 1.819 33.719 31.823 0.127 0.000 0.986 10 V HN 0.324 nan 8.190 nan 0.000 0.462 11 Q N 4.238 124.119 119.800 0.135 0.000 2.322 11 Q HA 0.441 4.780 4.340 -0.000 0.000 0.256 11 Q C -0.776 175.434 176.000 0.350 0.000 0.960 11 Q CA -0.309 55.603 55.803 0.182 0.000 0.934 11 Q CB 1.617 30.367 28.738 0.019 0.000 1.200 11 Q HN 0.458 nan 8.270 nan 0.000 0.435 12 I N 3.963 124.760 120.570 0.378 0.000 2.312 12 I HA 0.235 4.405 4.170 -0.000 0.000 0.290 12 I C 0.023 176.383 176.117 0.406 0.000 1.008 12 I CA -0.896 60.637 61.300 0.388 0.000 1.226 12 I CB 0.339 38.499 38.000 0.267 0.000 1.371 12 I HN 0.459 nan 8.210 nan 0.000 0.468 13 F N 9.439 129.486 119.950 0.163 0.000 2.399 13 F HA 0.470 4.996 4.527 -0.000 0.000 0.342 13 F C -0.579 175.197 175.800 -0.040 0.000 1.106 13 F CA -0.083 57.724 58.000 -0.322 0.000 1.196 13 F CB 0.562 39.340 39.000 -0.370 0.000 1.163 13 F HN 0.410 nan 8.300 nan 0.000 0.547 14 Y N 2.005 121.545 120.300 -1.267 0.000 2.625 14 Y HA 0.628 5.178 4.550 -0.000 0.000 0.338 14 Y C -1.833 173.461 175.900 -1.009 0.000 1.123 14 Y CA -1.738 55.877 58.100 -0.808 0.000 1.046 14 Y CB 1.046 39.279 38.460 -0.378 0.000 1.299 14 Y HN 0.465 nan 8.280 nan 0.000 0.464 15 K N 1.238 121.367 120.400 -0.452 0.000 2.207 15 K HA 0.438 4.758 4.320 -0.000 0.000 0.255 15 K C -1.792 174.597 176.600 -0.352 0.000 0.941 15 K CA -0.933 55.051 56.287 -0.505 0.000 0.825 15 K CB 1.905 33.985 32.500 -0.700 0.000 1.119 15 K HN 0.762 nan 8.250 nan 0.000 0.430 16 D N 2.751 122.990 120.400 -0.267 0.000 2.375 16 D HA 0.236 4.875 4.640 -0.000 0.000 0.241 16 D C -1.508 174.897 176.300 0.174 0.000 1.361 16 D CA -0.393 53.572 54.000 -0.059 0.000 0.995 16 D CB 0.608 41.479 40.800 0.118 0.000 1.312 16 D HN 0.313 nan 8.370 nan 0.000 0.576 17 W N 2.939 124.257 121.300 0.030 0.000 2.736 17 W HA 0.761 5.421 4.660 -0.000 0.000 0.335 17 W C 0.721 177.267 176.519 0.045 0.000 1.059 17 W CA -0.780 56.586 57.345 0.034 0.000 1.226 17 W CB 1.472 30.956 29.460 0.041 0.000 1.416 17 W HN 0.678 nan 8.180 nan 0.000 0.505 18 G N 2.128 111.082 108.800 0.256 0.000 2.479 18 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.686 18 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.686 18 G C -3.160 171.799 174.900 0.097 0.000 1.295 18 G CA -1.524 43.670 45.100 0.158 0.000 0.922 18 G HN 0.200 nan 8.290 nan 0.000 0.582 19 P HA 0.200 nan 4.420 nan 0.000 0.265 19 P C 1.130 178.450 177.300 0.033 0.000 1.193 19 P CA -0.295 62.825 63.100 0.034 0.000 0.765 19 P CB 0.550 32.258 31.700 0.013 0.000 0.823 20 R N 2.231 122.745 120.500 0.023 0.000 2.103 20 R HA -0.137 4.203 4.340 -0.000 0.000 0.242 20 R C 0.637 176.940 176.300 0.005 0.000 1.142 20 R CA 1.618 57.727 56.100 0.014 0.000 0.960 20 R CB -0.852 29.452 30.300 0.006 0.000 0.858 20 R HN 0.541 nan 8.270 nan 0.000 0.439 21 D N 0.199 120.600 120.400 0.001 0.000 2.342 21 D HA 0.169 4.809 4.640 -0.000 0.000 0.221 21 D C 0.142 176.439 176.300 -0.006 0.000 1.101 21 D CA 0.036 54.033 54.000 -0.004 0.000 0.837 21 D CB 0.260 41.055 40.800 -0.008 0.000 0.938 21 D HN 0.112 nan 8.370 nan 0.000 0.508 22 A N 2.064 124.885 122.820 0.001 0.000 2.332 22 A HA 0.422 4.741 4.320 -0.000 0.000 0.258 22 A C -2.131 175.461 177.584 0.014 0.000 1.087 22 A CA -1.019 51.013 52.037 -0.009 0.000 0.802 22 A CB 0.046 19.046 19.000 -0.001 0.000 1.042 22 A HN -0.079 nan 8.150 nan 0.000 0.489 23 P HA 0.197 nan 4.420 nan 0.000 0.266 23 P C -0.654 176.759 177.300 0.189 0.000 1.195 23 P CA 0.143 63.291 63.100 0.081 0.000 0.768 23 P CB 0.530 32.276 31.700 0.076 0.000 0.838 24 V N 4.617 124.592 119.914 0.102 0.000 2.532 24 V HA 0.401 4.521 4.120 -0.000 0.000 0.295 24 V C 0.643 176.677 176.094 -0.100 0.000 1.041 24 V CA -0.569 61.747 62.300 0.026 0.000 0.926 24 V CB 1.306 33.095 31.823 -0.057 0.000 0.992 24 V HN 0.378 nan 8.190 nan 0.000 0.457 25 I N 3.819 124.271 120.570 -0.197 0.000 2.447 25 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 25 I C -0.873 174.934 176.117 -0.517 0.000 1.023 25 I CA -0.581 60.413 61.300 -0.510 0.000 1.083 25 I CB 1.607 39.141 38.000 -0.776 0.000 1.245 25 I HN 0.604 nan 8.210 nan 0.000 0.434 26 H N 7.077 125.690 119.070 -0.762 0.000 2.556 26 H HA 0.460 5.016 4.556 -0.001 0.000 0.310 26 H C -1.501 173.426 175.328 -0.668 0.000 1.057 26 H CA -0.841 54.839 56.048 -0.614 0.000 1.264 26 H CB 0.729 30.076 29.762 -0.693 0.000 1.404 26 H HN 0.282 nan 8.280 nan 0.000 0.462 27 F N 4.175 123.971 119.950 -0.257 0.000 2.404 27 F HA 0.286 4.813 4.527 -0.000 0.000 0.339 27 F C 0.762 176.350 175.800 -0.353 0.000 1.105 27 F CA -0.425 57.187 58.000 -0.647 0.000 1.087 27 F CB 1.018 39.062 39.000 -1.593 0.000 1.143 27 F HN 0.491 nan 8.300 nan 0.000 0.491 28 H N 1.705 120.833 119.070 0.097 0.000 2.708 28 H HA 0.197 4.752 4.556 -0.001 0.000 0.320 28 H C -0.421 175.211 175.328 0.506 0.000 0.991 28 H CA -0.872 55.285 56.048 0.183 0.000 1.243 28 H CB 1.003 30.766 29.762 0.002 0.000 1.446 28 H HN 0.734 nan 8.280 nan 0.000 0.502 29 H N 1.716 121.120 119.070 0.557 0.000 2.660 29 H HA 0.412 4.968 4.556 -0.000 0.000 0.374 29 H C 0.568 175.931 175.328 0.058 0.000 1.291 29 H CA -0.332 55.867 56.048 0.253 0.000 1.437 29 H CB 0.646 30.409 29.762 0.001 0.000 1.509 29 H HN 0.639 nan 8.280 nan 0.000 0.614 30 G N -0.826 108.075 108.800 0.169 0.000 2.557 30 G HA2 0.235 4.195 3.960 -0.000 0.000 0.302 30 G HA3 0.235 4.195 3.960 -0.000 0.000 0.302 30 G C -1.384 173.613 174.900 0.161 0.000 1.311 30 G CA -1.215 43.936 45.100 0.085 0.000 1.030 30 G HN 0.794 nan 8.290 nan 0.000 0.509 31 W N 1.504 122.766 121.300 -0.064 0.000 2.272 31 W HA 0.535 5.195 4.660 -0.001 0.000 0.318 31 W C -1.837 174.530 176.519 -0.255 0.000 1.255 31 W CA -2.023 55.297 57.345 -0.042 0.000 1.200 31 W CB 1.623 31.110 29.460 0.045 0.000 1.170 31 W HN 0.262 nan 8.180 nan 0.000 0.549 32 P HA 0.154 nan 4.420 nan 0.000 0.235 32 P C -0.396 176.236 177.300 -1.113 0.000 1.870 32 P CA 0.064 62.109 63.100 -1.759 0.000 1.086 32 P CB 0.257 30.094 31.700 -3.104 0.000 1.797 33 L N -0.172 120.648 121.223 -0.672 0.000 2.826 33 L HA 0.621 4.961 4.340 -0.000 0.000 0.160 33 L C 1.167 177.585 176.870 -0.754 0.000 1.810 33 L CA -0.370 54.040 54.840 -0.717 0.000 2.452 33 L CB -0.324 41.308 42.059 -0.712 0.000 2.919 33 L HN 0.177 nan 8.230 nan 0.000 0.622 34 S N -2.384 112.718 115.700 -0.997 0.000 2.703 34 S HA 0.466 4.936 4.470 -0.000 0.000 0.273 34 S C 0.082 174.324 174.600 -0.597 0.000 1.178 34 S CA -0.163 57.417 58.200 -1.034 0.000 0.838 34 S CB 0.966 63.906 63.200 -0.433 0.000 1.178 34 S HN 0.535 nan 8.310 nan 0.000 0.494 35 A N 0.402 123.130 122.820 -0.153 0.000 2.070 35 A HA 0.015 4.335 4.320 -0.000 0.000 0.220 35 A C 1.369 179.000 177.584 0.078 0.000 1.159 35 A CA 1.906 54.032 52.037 0.147 0.000 0.656 35 A CB -1.269 17.835 19.000 0.173 0.000 0.800 35 A HN 0.767 nan 8.150 nan 0.000 0.453 36 D N -0.290 120.081 120.400 -0.047 0.000 2.309 36 D HA -0.096 4.544 4.640 -0.000 0.000 0.212 36 D C 1.240 177.493 176.300 -0.078 0.000 0.968 36 D CA 1.176 55.153 54.000 -0.039 0.000 0.882 36 D CB -0.258 40.495 40.800 -0.078 0.000 0.918 36 D HN 0.518 nan 8.370 nan 0.000 0.503 37 D N -1.553 118.731 120.400 -0.192 0.000 2.371 37 D HA -0.084 4.556 4.640 -0.000 0.000 0.221 37 D C 0.830 176.929 176.300 -0.335 0.000 0.986 37 D CA 0.534 54.350 54.000 -0.306 0.000 0.899 37 D CB -0.008 40.512 40.800 -0.466 0.000 0.902 37 D HN 0.311 nan 8.370 nan 0.000 0.530 38 W N 0.197 121.438 121.300 -0.097 0.000 3.316 38 W HA 0.177 4.837 4.660 -0.000 0.000 0.327 38 W C 1.490 177.920 176.519 -0.148 0.000 1.232 38 W CA -0.736 56.507 57.345 -0.170 0.000 1.805 38 W CB 0.410 29.689 29.460 -0.301 0.000 1.090 38 W HN -0.178 nan 8.180 nan 0.000 0.654 39 D N 1.257 121.731 120.400 0.123 0.000 2.268 39 D HA -0.328 4.312 4.640 -0.000 0.000 0.189 39 D C 2.234 178.624 176.300 0.150 0.000 1.010 39 D CA 2.606 56.695 54.000 0.147 0.000 0.862 39 D CB -0.825 40.040 40.800 0.107 0.000 0.943 39 D HN 0.150 nan 8.370 nan 0.000 0.451 40 A N 0.111 122.996 122.820 0.108 0.000 1.908 40 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 40 A C 2.171 179.858 177.584 0.171 0.000 1.181 40 A CA 2.027 54.132 52.037 0.114 0.000 0.627 40 A CB -0.592 18.441 19.000 0.055 0.000 0.818 40 A HN 0.176 nan 8.150 nan 0.000 0.445 41 Q N -0.148 119.755 119.800 0.172 0.000 2.083 41 Q HA 0.037 4.376 4.340 -0.000 0.000 0.198 41 Q C 2.070 178.195 176.000 0.208 0.000 0.969 41 Q CA 1.229 57.171 55.803 0.231 0.000 0.838 41 Q CB -0.464 28.331 28.738 0.096 0.000 0.900 41 Q HN 0.697 nan 8.270 nan 0.000 0.436 42 L N -0.312 120.911 121.223 -0.001 0.000 2.012 42 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 42 L C 2.178 179.243 176.870 0.325 0.000 1.073 42 L CA 1.206 56.103 54.840 0.094 0.000 0.748 42 L CB -0.633 41.481 42.059 0.092 0.000 0.891 42 L HN 0.259 nan 8.230 nan 0.000 0.431 43 L N -1.409 119.998 121.223 0.306 0.000 2.141 43 L HA -0.217 4.122 4.340 -0.000 0.000 0.209 43 L C 2.573 179.579 176.870 0.227 0.000 1.094 43 L CA 1.055 56.043 54.840 0.247 0.000 0.763 43 L CB -0.464 41.701 42.059 0.177 0.000 0.908 43 L HN 0.179 nan 8.230 nan 0.000 0.437 44 F N 0.443 120.457 119.950 0.107 0.000 2.102 44 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 44 F C 2.081 177.901 175.800 0.032 0.000 1.105 44 F CA 1.575 59.589 58.000 0.024 0.000 1.239 44 F CB -0.264 38.658 39.000 -0.130 0.000 0.991 44 F HN -0.122 nan 8.300 nan 0.000 0.474 45 F N 0.107 120.300 119.950 0.405 0.000 2.407 45 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 45 F C 2.087 178.081 175.800 0.322 0.000 1.097 45 F CA 0.745 58.967 58.000 0.369 0.000 1.422 45 F CB -0.645 38.584 39.000 0.383 0.000 1.067 45 F HN -0.031 nan 8.300 nan 0.000 0.539 46 L N -0.620 120.809 121.223 0.343 0.000 2.056 46 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 46 L C 2.579 179.498 176.870 0.081 0.000 1.078 46 L CA 1.139 56.121 54.840 0.237 0.000 0.749 46 L CB -0.779 41.406 42.059 0.210 0.000 0.901 46 L HN 0.109 nan 8.230 nan 0.000 0.433 47 A N -1.928 120.871 122.820 -0.035 0.000 2.168 47 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 47 A C 1.405 178.726 177.584 -0.439 0.000 1.152 47 A CA 0.903 52.798 52.037 -0.237 0.000 0.716 47 A CB -0.511 18.300 19.000 -0.315 0.000 0.794 47 A HN 0.451 nan 8.150 nan 0.000 0.465 48 H N -1.286 117.690 119.070 -0.156 0.000 2.469 48 H HA 0.304 4.859 4.556 -0.000 0.000 0.286 48 H C 1.317 176.620 175.328 -0.041 0.000 1.106 48 H CA 0.380 56.358 56.048 -0.117 0.000 1.055 48 H CB 0.043 29.678 29.762 -0.212 0.000 1.618 48 H HN 0.565 nan 8.280 nan 0.000 0.559 49 G N 0.760 109.547 108.800 -0.022 0.000 2.136 49 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 49 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 49 G C -0.472 174.266 174.900 -0.271 0.000 0.989 49 G CA -0.018 44.986 45.100 -0.161 0.000 0.682 49 G HN 0.347 nan 8.290 nan 0.000 0.522 50 Y N -0.836 119.552 120.300 0.147 0.000 2.567 50 Y HA 0.722 5.272 4.550 -0.001 0.000 0.333 50 Y C 0.776 176.756 175.900 0.134 0.000 1.106 50 Y CA -1.124 57.064 58.100 0.147 0.000 1.157 50 Y CB 1.123 39.716 38.460 0.221 0.000 1.277 50 Y HN 0.184 nan 8.280 nan 0.000 0.490 51 R N 1.756 122.418 120.500 0.271 0.000 2.294 51 R HA 0.657 4.997 4.340 -0.000 0.000 0.319 51 R C -1.689 174.719 176.300 0.180 0.000 0.984 51 R CA -0.680 55.529 56.100 0.180 0.000 0.861 51 R CB 0.755 31.112 30.300 0.096 0.000 1.104 51 R HN 0.598 nan 8.270 nan 0.000 0.451 52 V N 1.934 121.956 119.914 0.181 0.000 2.555 52 V HA 0.698 4.818 4.120 -0.000 0.000 0.302 52 V C -0.665 175.404 176.094 -0.042 0.000 1.038 52 V CA -0.739 61.645 62.300 0.140 0.000 0.887 52 V CB 1.806 33.776 31.823 0.246 0.000 0.991 52 V HN 0.466 nan 8.190 nan 0.000 0.434 53 V N 3.484 123.327 119.914 -0.118 0.000 2.656 53 V HA 0.958 5.077 4.120 -0.000 0.000 0.307 53 V C 0.209 176.150 176.094 -0.256 0.000 1.051 53 V CA 0.058 62.181 62.300 -0.296 0.000 0.893 53 V CB 1.703 33.212 31.823 -0.523 0.000 0.999 53 V HN 1.475 nan 8.190 nan 0.000 0.426 54 A N 3.670 126.354 122.820 -0.226 0.000 2.429 54 A HA 0.779 5.099 4.320 -0.000 0.000 0.289 54 A C -0.884 176.729 177.584 0.048 0.000 1.043 54 A CA -0.612 51.392 52.037 -0.056 0.000 0.722 54 A CB 1.122 20.081 19.000 -0.068 0.000 1.243 54 A HN 1.069 nan 8.150 nan 0.000 0.415 55 H N 0.556 119.664 119.070 0.063 0.000 2.710 55 H HA 0.684 5.239 4.556 -0.000 0.000 0.361 55 H C -1.678 173.819 175.328 0.281 0.000 1.175 55 H CA -0.883 55.245 56.048 0.133 0.000 1.206 55 H CB 1.428 31.246 29.762 0.093 0.000 1.750 55 H HN 0.404 nan 8.280 nan 0.000 0.553 56 D N 1.430 121.999 120.400 0.281 0.000 2.249 56 D HA 0.177 4.817 4.640 -0.000 0.000 0.246 56 D C 0.601 177.077 176.300 0.294 0.000 1.114 56 D CA -0.486 53.688 54.000 0.290 0.000 0.854 56 D CB 1.623 42.600 40.800 0.294 0.000 1.132 56 D HN 0.438 nan 8.370 nan 0.000 0.461 57 R N 1.658 122.304 120.500 0.243 0.000 2.756 57 R HA 0.023 4.362 4.340 -0.000 0.000 0.264 57 R C 0.411 176.878 176.300 0.279 0.000 1.026 57 R CA -0.499 55.609 56.100 0.013 0.000 1.121 57 R CB 0.626 30.566 30.300 -0.600 0.000 0.999 57 R HN 0.482 nan 8.270 nan 0.000 0.449 58 R N 2.138 122.849 120.500 0.353 0.000 2.583 58 R HA 0.094 4.434 4.340 -0.000 0.000 0.274 58 R C 0.629 177.285 176.300 0.593 0.000 0.998 58 R CA 0.487 56.848 56.100 0.434 0.000 1.081 58 R CB 0.068 30.599 30.300 0.385 0.000 0.940 58 R HN 0.864 nan 8.270 nan 0.000 0.413 59 G N 1.142 110.206 108.800 0.439 0.000 2.168 59 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.263 59 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.263 59 G C -0.542 174.433 174.900 0.125 0.000 0.977 59 G CA 0.818 46.096 45.100 0.296 0.000 0.659 59 G HN 0.849 nan 8.290 nan 0.000 0.533 60 H N -1.026 118.129 119.070 0.143 0.000 2.621 60 H HA 0.591 5.147 4.556 -0.000 0.000 0.360 60 H C 1.242 176.582 175.328 0.020 0.000 1.163 60 H CA 0.664 56.773 56.048 0.102 0.000 1.194 60 H CB 1.245 31.107 29.762 0.167 0.000 1.649 60 H HN 0.960 nan 8.280 nan 0.000 0.532 61 G N 1.397 110.213 108.800 0.027 0.000 2.692 61 G HA2 -0.432 3.527 3.960 -0.000 0.000 0.339 61 G HA3 -0.432 3.527 3.960 -0.000 0.000 0.339 61 G C 1.006 175.859 174.900 -0.079 0.000 1.226 61 G CA 1.139 46.188 45.100 -0.086 0.000 0.979 61 G HN 0.656 nan 8.290 nan 0.000 0.549 62 R N 0.773 121.208 120.500 -0.108 0.000 2.362 62 R HA 0.442 4.782 4.340 -0.000 0.000 0.227 62 R C 1.034 177.464 176.300 0.217 0.000 0.905 62 R CA 0.456 56.503 56.100 -0.087 0.000 1.067 62 R CB 0.482 30.451 30.300 -0.551 0.000 1.078 62 R HN 0.311 nan 8.270 nan 0.000 0.516 63 S N 0.429 116.288 115.700 0.266 0.000 2.614 63 S HA 0.156 4.626 4.470 -0.000 0.000 0.265 63 S C 0.179 174.931 174.600 0.254 0.000 1.303 63 S CA -0.491 57.927 58.200 0.364 0.000 1.000 63 S CB 1.314 64.731 63.200 0.361 0.000 0.935 63 S HN 0.116 nan 8.310 nan 0.000 0.551 64 S N 1.979 117.819 115.700 0.232 0.000 2.558 64 S HA -0.022 4.448 4.470 -0.000 0.000 0.293 64 S C 0.541 175.242 174.600 0.168 0.000 1.292 64 S CA -0.014 58.280 58.200 0.156 0.000 1.063 64 S CB 0.058 63.339 63.200 0.134 0.000 0.831 64 S HN 0.563 nan 8.310 nan 0.000 0.499 65 Q N 2.019 121.895 119.800 0.126 0.000 3.247 65 Q HA 0.150 4.490 4.340 -0.000 0.000 0.326 65 Q C -0.431 175.684 176.000 0.192 0.000 1.402 65 Q CA -0.247 55.635 55.803 0.132 0.000 0.994 65 Q CB -0.162 28.613 28.738 0.061 0.000 1.647 65 Q HN 0.420 nan 8.270 nan 0.000 0.523 66 V N 1.895 121.946 119.914 0.228 0.000 2.740 66 V HA -0.087 4.032 4.120 -0.000 0.000 0.303 66 V C 1.260 177.563 176.094 0.350 0.000 1.054 66 V CA 0.136 62.571 62.300 0.225 0.000 1.106 66 V CB 0.253 32.137 31.823 0.102 0.000 0.957 66 V HN 0.767 nan 8.190 nan 0.000 0.486 67 W N 3.724 125.115 121.300 0.152 0.000 2.770 67 W HA 0.117 4.776 4.660 -0.000 0.000 0.256 67 W C -0.033 176.618 176.519 0.221 0.000 1.291 67 W CA 0.568 58.028 57.345 0.192 0.000 1.396 67 W CB -0.263 29.252 29.460 0.091 0.000 1.114 67 W HN 0.731 nan 8.180 nan 0.000 0.637 68 D N -1.791 118.138 120.400 -0.785 0.000 2.727 68 D HA 0.421 5.061 4.640 -0.000 0.000 0.264 68 D C 1.099 176.869 176.300 -0.883 0.000 1.101 68 D CA -0.459 52.978 54.000 -0.938 0.000 1.122 68 D CB 0.404 40.338 40.800 -1.443 0.000 1.390 68 D HN -0.012 nan 8.370 nan 0.000 0.606 69 G N -1.147 107.149 108.800 -0.840 0.000 2.160 69 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.251 69 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.251 69 G C -0.208 174.205 174.900 -0.811 0.000 1.008 69 G CA 0.160 44.560 45.100 -1.167 0.000 0.724 69 G HN 0.654 nan 8.290 nan 0.000 0.514 70 H N 1.502 120.415 119.070 -0.262 0.000 2.923 70 H HA 0.413 4.969 4.556 -0.000 0.000 0.251 70 H C 0.307 175.473 175.328 -0.269 0.000 1.741 70 H CA 0.776 56.773 56.048 -0.084 0.000 1.387 70 H CB -0.043 29.804 29.762 0.141 0.000 1.740 70 H HN 0.794 nan 8.280 nan 0.000 0.544 71 D N -0.522 119.550 120.400 -0.546 0.000 2.596 71 D HA 0.062 4.702 4.640 -0.000 0.000 0.262 71 D C 0.929 176.760 176.300 -0.782 0.000 1.210 71 D CA -0.913 52.795 54.000 -0.486 0.000 0.873 71 D CB 0.710 41.407 40.800 -0.172 0.000 1.408 71 D HN -0.082 nan 8.370 nan 0.000 0.441 72 M N 0.483 119.894 119.600 -0.314 0.000 2.159 72 M HA -0.053 4.427 4.480 -0.000 0.000 0.263 72 M C 0.776 177.114 176.300 0.065 0.000 1.063 72 M CA 1.714 57.023 55.300 0.015 0.000 1.110 72 M CB -0.564 32.169 32.600 0.221 0.000 1.374 72 M HN 0.470 nan 8.290 nan 0.000 0.411 73 D N -1.091 119.306 120.400 -0.005 0.000 2.097 73 D HA -0.184 4.455 4.640 -0.000 0.000 0.195 73 D C 2.044 178.340 176.300 -0.006 0.000 0.989 73 D CA 1.324 55.321 54.000 -0.006 0.000 0.827 73 D CB -0.479 40.276 40.800 -0.075 0.000 0.966 73 D HN 0.512 nan 8.370 nan 0.000 0.456 74 H N -0.775 118.264 119.070 -0.052 0.000 2.389 74 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 74 H C 1.996 177.421 175.328 0.162 0.000 1.081 74 H CA 0.903 56.955 56.048 0.006 0.000 1.345 74 H CB -0.046 29.663 29.762 -0.087 0.000 1.393 74 H HN 0.249 nan 8.280 nan 0.000 0.520 75 Y N 0.925 121.371 120.300 0.243 0.000 2.165 75 Y HA -0.158 4.392 4.550 -0.000 0.000 0.286 75 Y C 2.845 178.858 175.900 0.189 0.000 1.155 75 Y CA 0.658 58.887 58.100 0.216 0.000 1.164 75 Y CB -1.024 37.564 38.460 0.213 0.000 0.978 75 Y HN 0.164 nan 8.280 nan 0.000 0.513 76 A N 0.067 123.103 122.820 0.360 0.000 1.898 76 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 76 A C 1.905 179.673 177.584 0.306 0.000 1.181 76 A CA 1.879 54.120 52.037 0.339 0.000 0.620 76 A CB -0.641 18.562 19.000 0.338 0.000 0.819 76 A HN 0.338 nan 8.150 nan 0.000 0.442 77 D N 0.170 120.720 120.400 0.250 0.000 2.224 77 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 77 D C 1.090 177.432 176.300 0.071 0.000 0.965 77 D CA 1.055 55.164 54.000 0.182 0.000 0.852 77 D CB -0.327 40.546 40.800 0.122 0.000 0.947 77 D HN 0.366 nan 8.370 nan 0.000 0.494 78 D N 0.038 120.506 120.400 0.114 0.000 2.144 78 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 78 D C 2.278 178.525 176.300 -0.088 0.000 0.978 78 D CA 0.316 54.358 54.000 0.070 0.000 0.833 78 D CB -0.144 40.767 40.800 0.183 0.000 0.961 78 D HN 0.052 nan 8.370 nan 0.000 0.470 79 V N 1.457 121.297 119.914 -0.123 0.000 2.343 79 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 79 V C 2.537 178.402 176.094 -0.381 0.000 1.051 79 V CA 1.800 63.873 62.300 -0.377 0.000 1.036 79 V CB -0.815 30.724 31.823 -0.474 0.000 0.654 79 V HN 0.186 nan 8.190 nan 0.000 0.451 80 A N -0.020 122.650 122.820 -0.250 0.000 1.940 80 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 80 A C 2.428 179.930 177.584 -0.136 0.000 1.176 80 A CA 2.269 54.187 52.037 -0.198 0.000 0.631 80 A CB -0.777 17.908 19.000 -0.525 0.000 0.814 80 A HN 0.594 nan 8.150 nan 0.000 0.446 81 A N -0.656 122.095 122.820 -0.114 0.000 1.877 81 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 81 A C 2.245 179.765 177.584 -0.106 0.000 1.186 81 A CA 1.811 53.804 52.037 -0.072 0.000 0.620 81 A CB -0.945 18.029 19.000 -0.044 0.000 0.822 81 A HN 0.404 nan 8.150 nan 0.000 0.443 82 V N -0.398 119.396 119.914 -0.200 0.000 2.295 82 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 82 V C 2.586 178.535 176.094 -0.241 0.000 1.049 82 V CA 1.972 64.088 62.300 -0.307 0.000 1.024 82 V CB -0.780 30.780 31.823 -0.438 0.000 0.648 82 V HN 0.369 nan 8.190 nan 0.000 0.447 83 V N 0.305 120.118 119.914 -0.168 0.000 2.295 83 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 83 V C 2.698 178.761 176.094 -0.052 0.000 1.049 83 V CA 2.173 64.424 62.300 -0.081 0.000 1.024 83 V CB -1.123 30.696 31.823 -0.007 0.000 0.648 83 V HN 0.566 nan 8.190 nan 0.000 0.447 84 A N -0.708 122.094 122.820 -0.030 0.000 1.898 84 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 84 A C 2.104 179.689 177.584 0.001 0.000 1.181 84 A CA 2.177 54.213 52.037 -0.003 0.000 0.620 84 A CB -0.852 18.156 19.000 0.013 0.000 0.819 84 A HN 0.727 nan 8.150 nan 0.000 0.442 85 H N -0.088 118.918 119.070 -0.107 0.000 2.352 85 H HA 0.002 4.558 4.556 -0.000 0.000 0.299 85 H C 1.509 176.769 175.328 -0.114 0.000 1.097 85 H CA 2.058 58.044 56.048 -0.103 0.000 1.311 85 H CB -0.168 29.510 29.762 -0.140 0.000 1.377 85 H HN 0.369 nan 8.280 nan 0.000 0.504 86 L N -1.104 120.010 121.223 -0.180 0.000 2.529 86 L HA 0.205 4.544 4.340 -0.000 0.000 0.223 86 L C 1.390 178.176 176.870 -0.140 0.000 1.113 86 L CA 0.378 55.089 54.840 -0.214 0.000 0.861 86 L CB 0.087 41.999 42.059 -0.246 0.000 1.012 86 L HN 0.571 nan 8.230 nan 0.000 0.461 87 G N 2.161 110.902 108.800 -0.099 0.000 2.295 87 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.287 87 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.287 87 G C 0.509 175.384 174.900 -0.042 0.000 1.055 87 G CA 0.566 45.632 45.100 -0.057 0.000 0.922 87 G HN 0.616 nan 8.290 nan 0.000 0.503 88 I N -2.713 117.830 120.570 -0.044 0.000 3.801 88 I HA 0.498 4.668 4.170 -0.000 0.000 0.338 88 I C 0.455 176.593 176.117 0.035 0.000 1.513 88 I CA -0.971 60.312 61.300 -0.028 0.000 1.197 88 I CB 0.054 38.005 38.000 -0.083 0.000 1.300 88 I HN 0.023 nan 8.210 nan 0.000 0.433 89 Q N 1.862 121.693 119.800 0.051 0.000 2.421 89 Q HA 0.444 4.783 4.340 -0.000 0.000 0.255 89 Q C 1.365 177.415 176.000 0.083 0.000 1.013 89 Q CA 1.250 57.110 55.803 0.096 0.000 0.895 89 Q CB 0.607 29.387 28.738 0.070 0.000 1.271 89 Q HN 0.681 nan 8.270 nan 0.000 0.460 90 G N -0.410 108.458 108.800 0.113 0.000 2.148 90 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.254 90 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.254 90 G C 0.294 175.235 174.900 0.069 0.000 0.981 90 G CA 0.024 45.173 45.100 0.081 0.000 0.670 90 G HN 0.900 nan 8.290 nan 0.000 0.528 91 A N -0.899 121.969 122.820 0.080 0.000 2.280 91 A HA 0.778 5.098 4.320 -0.000 0.000 0.268 91 A C 0.643 178.198 177.584 -0.049 0.000 1.111 91 A CA 0.281 52.298 52.037 -0.034 0.000 0.814 91 A CB 0.921 19.828 19.000 -0.156 0.000 1.093 91 A HN 1.113 nan 8.150 nan 0.000 0.498 92 V N 1.650 121.451 119.914 -0.188 0.000 2.509 92 V HA 0.288 4.408 4.120 -0.000 0.000 0.284 92 V C -0.164 175.697 176.094 -0.389 0.000 1.047 92 V CA -0.254 61.931 62.300 -0.191 0.000 0.952 92 V CB 0.929 32.598 31.823 -0.258 0.000 0.988 92 V HN 0.826 nan 8.190 nan 0.000 0.469 93 H N 3.044 122.017 119.070 -0.160 0.000 2.505 93 H HA 0.536 5.091 4.556 -0.000 0.000 0.338 93 H C -1.056 174.120 175.328 -0.254 0.000 1.057 93 H CA -0.422 55.515 56.048 -0.186 0.000 1.202 93 H CB 2.207 31.889 29.762 -0.134 0.000 1.466 93 H HN 0.378 nan 8.280 nan 0.000 0.499 94 V N 2.746 122.482 119.914 -0.296 0.000 2.409 94 V HA 0.487 4.606 4.120 -0.000 0.000 0.291 94 V C 0.462 176.537 176.094 -0.032 0.000 1.020 94 V CA -0.729 61.407 62.300 -0.273 0.000 0.848 94 V CB 1.750 33.196 31.823 -0.628 0.000 0.990 94 V HN 0.918 nan 8.190 nan 0.000 0.430 95 G N 1.946 110.795 108.800 0.080 0.000 2.566 95 G HA2 0.576 4.536 3.960 -0.000 0.000 0.311 95 G HA3 0.576 4.536 3.960 -0.000 0.000 0.311 95 G C -1.621 173.481 174.900 0.337 0.000 1.322 95 G CA -0.532 44.699 45.100 0.218 0.000 0.969 95 G HN 0.780 nan 8.290 nan 0.000 0.490 96 H N 1.662 120.940 119.070 0.347 0.000 2.466 96 H HA 0.629 5.184 4.556 -0.000 0.000 0.338 96 H C 0.959 176.287 175.328 0.000 0.000 1.091 96 H CA 0.797 56.919 56.048 0.123 0.000 1.207 96 H CB 1.565 31.321 29.762 -0.010 0.000 1.466 96 H HN 0.786 nan 8.280 nan 0.000 0.493 97 S N 2.515 117.904 115.700 -0.519 0.000 4.138 97 S HA -0.362 4.108 4.470 -0.000 0.000 0.574 97 S C 1.768 176.266 174.600 -0.171 0.000 1.895 97 S CA 2.282 60.255 58.200 -0.379 0.000 4.239 97 S CB -1.650 61.268 63.200 -0.469 0.000 0.264 97 S HN 0.883 nan 8.310 nan 0.000 0.489 98 T N 2.135 116.607 114.554 -0.137 0.000 2.803 98 T HA -0.000 4.349 4.350 -0.000 0.000 0.269 98 T C 1.776 176.454 174.700 -0.037 0.000 1.052 98 T CA 1.929 64.015 62.100 -0.024 0.000 1.136 98 T CB -1.119 67.796 68.868 0.079 0.000 0.864 98 T HN 0.892 nan 8.240 nan 0.000 0.467 99 G N 0.719 109.489 108.800 -0.049 0.000 2.448 99 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.219 99 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.219 99 G C 1.654 176.519 174.900 -0.057 0.000 1.127 99 G CA 0.881 45.977 45.100 -0.007 0.000 0.766 99 G HN 0.568 nan 8.290 nan 0.000 0.552 100 G N 0.764 109.515 108.800 -0.082 0.000 2.408 100 G HA2 0.082 4.042 3.960 -0.000 0.000 0.217 100 G HA3 0.082 4.042 3.960 -0.000 0.000 0.217 100 G C 1.740 176.463 174.900 -0.296 0.000 1.150 100 G CA 1.245 46.256 45.100 -0.148 0.000 0.776 100 G HN 0.523 nan 8.290 nan 0.000 0.542 101 G N 0.450 109.016 108.800 -0.389 0.000 2.408 101 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 101 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 101 G C 1.510 176.207 174.900 -0.338 0.000 1.150 101 G CA 1.162 45.757 45.100 -0.843 0.000 0.776 101 G HN 0.545 nan 8.290 nan 0.000 0.542 102 E N 0.057 120.208 120.200 -0.082 0.000 2.077 102 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 102 E C 2.576 179.131 176.600 -0.076 0.000 0.989 102 E CA 1.182 57.613 56.400 0.052 0.000 0.800 102 E CB -0.134 29.604 29.700 0.062 0.000 0.746 102 E HN 0.223 nan 8.360 nan 0.000 0.452 103 V N 0.603 120.343 119.914 -0.290 0.000 2.287 103 V HA -0.261 3.858 4.120 -0.000 0.000 0.248 103 V C 2.451 178.458 176.094 -0.145 0.000 1.053 103 V CA 1.585 63.663 62.300 -0.370 0.000 1.027 103 V CB -0.305 31.267 31.823 -0.418 0.000 0.646 103 V HN 0.238 nan 8.190 nan 0.000 0.447 104 V N -0.013 119.812 119.914 -0.149 0.000 2.295 104 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 104 V C 2.604 178.714 176.094 0.026 0.000 1.049 104 V CA 2.272 64.523 62.300 -0.082 0.000 1.024 104 V CB -0.798 30.933 31.823 -0.153 0.000 0.648 104 V HN 0.459 nan 8.190 nan 0.000 0.447 105 R N -0.457 120.111 120.500 0.113 0.000 2.092 105 R HA -0.174 4.165 4.340 -0.000 0.000 0.231 105 R C 2.172 178.552 176.300 0.133 0.000 1.119 105 R CA 1.685 57.896 56.100 0.186 0.000 0.970 105 R CB -1.006 29.477 30.300 0.304 0.000 0.864 105 R HN 0.607 nan 8.270 nan 0.000 0.440 106 Y N 0.259 120.574 120.300 0.024 0.000 2.145 106 Y HA -0.163 4.387 4.550 -0.000 0.000 0.286 106 Y C 1.914 177.828 175.900 0.022 0.000 1.145 106 Y CA 2.218 60.344 58.100 0.043 0.000 1.148 106 Y CB -0.331 38.065 38.460 -0.106 0.000 0.981 106 Y HN 0.023 nan 8.280 nan 0.000 0.507 107 M N -0.163 119.304 119.600 -0.222 0.000 2.149 107 M HA -0.220 4.260 4.480 -0.000 0.000 0.261 107 M C 2.421 178.586 176.300 -0.225 0.000 1.064 107 M CA 1.818 56.945 55.300 -0.288 0.000 1.102 107 M CB -0.486 32.038 32.600 -0.127 0.000 1.369 107 M HN 0.448 nan 8.290 nan 0.000 0.408 108 A N 0.289 123.029 122.820 -0.133 0.000 1.897 108 A HA -0.105 4.214 4.320 -0.000 0.000 0.215 108 A C 2.124 179.605 177.584 -0.172 0.000 1.181 108 A CA 1.370 53.341 52.037 -0.110 0.000 0.620 108 A CB -0.460 18.516 19.000 -0.040 0.000 0.821 108 A HN 0.428 nan 8.150 nan 0.000 0.443 109 R N -1.176 119.194 120.500 -0.216 0.000 2.240 109 R HA 0.047 4.387 4.340 -0.000 0.000 0.203 109 R C -0.161 175.698 176.300 -0.735 0.000 1.011 109 R CA 0.644 56.505 56.100 -0.398 0.000 1.007 109 R CB 0.062 30.143 30.300 -0.364 0.000 0.911 109 R HN 0.554 nan 8.270 nan 0.000 0.468 110 H N 0.145 119.018 119.070 -0.329 0.000 2.379 110 H HA 0.155 4.711 4.556 -0.001 0.000 0.229 110 H C -1.902 173.226 175.328 -0.333 0.000 1.423 110 H CA -1.673 54.163 56.048 -0.355 0.000 1.375 110 H CB 1.243 30.684 29.762 -0.534 0.000 1.592 110 H HN 0.068 nan 8.280 nan 0.000 0.507 111 P HA -0.117 nan 4.420 nan 0.000 0.225 111 P C 1.137 178.394 177.300 -0.071 0.000 1.148 111 P CA 0.770 63.799 63.100 -0.119 0.000 0.779 111 P CB 0.649 32.289 31.700 -0.100 0.000 0.780 112 E N 0.409 120.580 120.200 -0.047 0.000 2.153 112 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 112 E C 0.623 177.223 176.600 0.001 0.000 0.988 112 E CA 0.905 57.298 56.400 -0.012 0.000 0.811 112 E CB -0.643 29.065 29.700 0.014 0.000 0.746 112 E HN 0.324 nan 8.360 nan 0.000 0.466 113 D N 1.657 122.052 120.400 -0.007 0.000 2.365 113 D HA -0.002 4.638 4.640 -0.000 0.000 0.237 113 D C -0.415 175.894 176.300 0.016 0.000 1.190 113 D CA -0.272 53.747 54.000 0.033 0.000 0.867 113 D CB 0.410 41.267 40.800 0.095 0.000 1.050 113 D HN -0.348 nan 8.370 nan 0.000 0.491 114 K N 3.960 124.378 120.400 0.030 0.000 2.449 114 K HA 0.127 4.447 4.320 -0.000 0.000 0.237 114 K C -0.179 176.450 176.600 0.050 0.000 1.265 114 K CA -0.398 55.903 56.287 0.023 0.000 1.193 114 K CB -0.402 32.108 32.500 0.017 0.000 1.515 114 K HN 0.276 nan 8.250 nan 0.000 0.259 115 V N 1.866 121.821 119.914 0.069 0.000 2.644 115 V HA -0.166 3.954 4.120 -0.000 0.000 0.305 115 V C 1.863 178.001 176.094 0.074 0.000 1.053 115 V CA 0.615 62.988 62.300 0.122 0.000 1.186 115 V CB 0.487 32.393 31.823 0.139 0.000 0.895 115 V HN 0.690 nan 8.190 nan 0.000 0.490 116 A N 5.604 128.464 122.820 0.066 0.000 1.841 116 A HA 0.041 4.360 4.320 -0.000 0.000 0.214 116 A C 0.978 178.568 177.584 0.009 0.000 1.195 116 A CA 1.241 53.291 52.037 0.020 0.000 0.611 116 A CB 0.045 19.045 19.000 -0.001 0.000 0.835 116 A HN 0.798 nan 8.150 nan 0.000 0.443 117 K N -3.181 117.230 120.400 0.018 0.000 2.548 117 K HA 0.668 4.988 4.320 -0.000 0.000 0.282 117 K C -1.397 175.261 176.600 0.098 0.000 1.006 117 K CA -0.266 56.047 56.287 0.044 0.000 0.892 117 K CB 2.224 34.680 32.500 -0.073 0.000 1.499 117 K HN 0.388 nan 8.250 nan 0.000 0.433 118 A N 0.655 123.580 122.820 0.176 0.000 2.539 118 A HA 0.758 5.077 4.320 -0.000 0.000 0.296 118 A C -1.582 176.086 177.584 0.139 0.000 1.073 118 A CA -0.653 51.454 52.037 0.116 0.000 0.700 118 A CB 1.734 20.766 19.000 0.054 0.000 1.296 118 A HN 0.252 nan 8.150 nan 0.000 0.405 119 V N 1.899 121.836 119.914 0.038 0.000 2.525 119 V HA 0.423 4.543 4.120 -0.000 0.000 0.299 119 V C -0.800 175.286 176.094 -0.012 0.000 1.034 119 V CA -0.231 62.064 62.300 -0.009 0.000 0.863 119 V CB 1.445 33.275 31.823 0.011 0.000 0.999 119 V HN 0.722 nan 8.190 nan 0.000 0.423 120 L N 6.074 127.284 121.223 -0.021 0.000 2.276 120 L HA 0.611 4.950 4.340 -0.000 0.000 0.286 120 L C -0.614 176.282 176.870 0.042 0.000 1.024 120 L CA -0.302 54.537 54.840 -0.001 0.000 0.826 120 L CB 1.308 43.348 42.059 -0.031 0.000 1.211 120 L HN 0.486 nan 8.230 nan 0.000 0.422 121 I N 3.654 124.278 120.570 0.090 0.000 2.330 121 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 121 I C 1.048 177.164 176.117 -0.003 0.000 1.001 121 I CA -0.545 60.817 61.300 0.103 0.000 1.193 121 I CB 1.631 39.760 38.000 0.215 0.000 1.345 121 I HN 0.854 nan 8.210 nan 0.000 0.461 122 A N 4.481 127.161 122.820 -0.233 0.000 2.704 122 A HA -0.146 4.174 4.320 -0.000 0.000 0.299 122 A C 0.708 178.152 177.584 -0.232 0.000 1.507 122 A CA 0.832 52.495 52.037 -0.623 0.000 0.776 122 A CB -1.714 16.959 19.000 -0.544 0.000 1.027 122 A HN 0.986 nan 8.150 nan 0.000 0.475 123 A N -0.446 122.346 122.820 -0.046 0.000 2.371 123 A HA 0.598 4.918 4.320 -0.000 0.000 0.257 123 A C 1.682 179.302 177.584 0.060 0.000 1.089 123 A CA 0.183 52.209 52.037 -0.018 0.000 0.794 123 A CB 0.399 19.371 19.000 -0.047 0.000 1.029 123 A HN 1.747 nan 8.150 nan 0.000 0.488 124 V N -1.032 118.884 119.914 0.003 0.000 2.759 124 V HA 0.008 4.128 4.120 -0.000 0.000 0.256 124 V C -1.602 174.563 176.094 0.117 0.000 1.080 124 V CA 0.361 62.712 62.300 0.085 0.000 1.101 124 V CB -2.010 29.903 31.823 0.149 0.000 0.698 124 V HN 0.605 nan 8.190 nan 0.000 0.477 125 P HA 0.185 nan 4.420 nan 0.000 0.270 125 P C -2.154 175.204 177.300 0.097 0.000 1.223 125 P CA -1.018 62.143 63.100 0.101 0.000 0.785 125 P CB 0.090 31.731 31.700 -0.098 0.000 0.923 126 P HA 0.073 nan 4.420 nan 0.000 0.217 126 P C -0.171 177.274 177.300 0.242 0.000 1.154 126 P CA 1.098 64.310 63.100 0.186 0.000 0.841 126 P CB 0.501 32.254 31.700 0.089 0.000 0.790 127 L N -1.687 119.626 121.223 0.151 0.000 2.676 127 L HA 0.294 4.634 4.340 -0.000 0.000 0.262 127 L C 0.512 177.435 176.870 0.089 0.000 0.932 127 L CA -0.509 54.390 54.840 0.099 0.000 0.932 127 L CB 1.375 43.449 42.059 0.025 0.000 1.355 127 L HN -0.206 nan 8.230 nan 0.000 0.421 128 M N 2.819 122.471 119.600 0.087 0.000 2.236 128 M HA 0.045 4.525 4.480 -0.000 0.000 0.266 128 M C 0.698 177.102 176.300 0.174 0.000 1.070 128 M CA 0.958 56.336 55.300 0.131 0.000 1.137 128 M CB 0.231 32.911 32.600 0.134 0.000 1.378 128 M HN 0.439 nan 8.290 nan 0.000 0.426 129 V N 1.193 121.149 119.914 0.070 0.000 3.003 129 V HA 0.029 4.149 4.120 -0.000 0.000 0.305 129 V C 0.042 176.198 176.094 0.104 0.000 1.078 129 V CA -0.293 62.109 62.300 0.171 0.000 1.083 129 V CB 1.378 33.232 31.823 0.052 0.000 1.039 129 V HN 0.306 nan 8.190 nan 0.000 0.481 130 Q N 2.712 122.576 119.800 0.106 0.000 2.286 130 Q HA 0.503 4.843 4.340 -0.000 0.000 0.257 130 Q C -0.328 175.689 176.000 0.028 0.000 0.941 130 Q CA -0.004 55.832 55.803 0.054 0.000 0.912 130 Q CB 1.085 29.849 28.738 0.042 0.000 1.192 130 Q HN 1.024 nan 8.270 nan 0.000 0.410 131 T N -0.245 114.317 114.554 0.013 0.000 2.787 131 T HA 0.455 4.804 4.350 -0.000 0.000 0.297 131 T C -2.281 172.418 174.700 -0.003 0.000 1.221 131 T CA -1.302 60.798 62.100 -0.000 0.000 1.006 131 T CB 1.356 70.218 68.868 -0.011 0.000 1.328 131 T HN 0.422 nan 8.240 nan 0.000 0.509 132 P HA 0.066 nan 4.420 nan 0.000 0.222 132 P C 1.366 178.661 177.300 -0.008 0.000 1.147 132 P CA 1.193 64.289 63.100 -0.008 0.000 0.790 132 P CB -0.418 31.276 31.700 -0.010 0.000 0.780 133 G N -0.879 107.915 108.800 -0.010 0.000 2.796 133 G HA2 -0.058 3.901 3.960 -0.000 0.000 0.210 133 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.210 133 G C 0.598 175.494 174.900 -0.006 0.000 1.146 133 G CA 0.043 45.137 45.100 -0.010 0.000 0.779 133 G HN 0.281 nan 8.290 nan 0.000 0.535 134 N N 0.247 118.945 118.700 -0.002 0.000 2.790 134 N HA 0.290 5.030 4.740 -0.000 0.000 0.256 134 N C -1.515 174.000 175.510 0.009 0.000 1.409 134 N CA -1.804 51.248 53.050 0.004 0.000 0.799 134 N CB 1.934 40.427 38.487 0.010 0.000 1.170 134 N HN -0.119 nan 8.380 nan 0.000 0.507 135 P HA 0.017 nan 4.420 nan 0.000 0.223 135 P C 1.049 178.356 177.300 0.011 0.000 1.151 135 P CA 0.754 63.858 63.100 0.006 0.000 0.787 135 P CB 0.218 31.919 31.700 0.001 0.000 0.788 136 G N -0.224 108.582 108.800 0.011 0.000 2.920 136 G HA2 0.161 4.121 3.960 -0.000 0.000 0.208 136 G HA3 0.161 4.121 3.960 -0.000 0.000 0.208 136 G C 0.894 175.811 174.900 0.029 0.000 1.159 136 G CA 0.197 45.306 45.100 0.014 0.000 0.784 136 G HN 0.420 nan 8.290 nan 0.000 0.535 137 G N -0.385 108.441 108.800 0.042 0.000 2.616 137 G HA2 0.462 4.422 3.960 -0.000 0.000 0.268 137 G HA3 0.462 4.422 3.960 -0.000 0.000 0.268 137 G C -0.229 174.722 174.900 0.084 0.000 1.213 137 G CA -0.728 44.418 45.100 0.078 0.000 0.926 137 G HN 0.219 nan 8.290 nan 0.000 0.523 138 L N 1.796 123.103 121.223 0.141 0.000 2.375 138 L HA 0.295 4.635 4.340 -0.000 0.000 0.271 138 L C -1.569 175.342 176.870 0.068 0.000 1.107 138 L CA -1.725 53.158 54.840 0.071 0.000 0.806 138 L CB 1.690 43.760 42.059 0.017 0.000 1.146 138 L HN 0.349 nan 8.230 nan 0.000 0.447 139 P HA -0.030 nan 4.420 nan 0.000 0.269 139 P C -0.166 177.110 177.300 -0.040 0.000 1.209 139 P CA -0.229 62.852 63.100 -0.032 0.000 0.776 139 P CB 0.855 32.512 31.700 -0.071 0.000 0.876 140 K N 2.405 122.830 120.400 0.043 0.000 2.211 140 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 140 K C 1.972 178.553 176.600 -0.032 0.000 1.047 140 K CA 1.922 58.275 56.287 0.110 0.000 0.935 140 K CB -0.333 32.206 32.500 0.064 0.000 0.728 140 K HN 0.519 nan 8.250 nan 0.000 0.452 141 S N 0.136 115.771 115.700 -0.108 0.000 2.402 141 S HA -0.166 4.303 4.470 -0.000 0.000 0.233 141 S C 1.987 176.403 174.600 -0.306 0.000 1.030 141 S CA 1.401 59.506 58.200 -0.158 0.000 1.003 141 S CB -0.753 62.369 63.200 -0.129 0.000 0.813 141 S HN 0.237 nan 8.310 nan 0.000 0.477 142 V N 0.698 120.322 119.914 -0.484 0.000 2.295 142 V HA -0.093 4.027 4.120 -0.000 0.000 0.246 142 V C 2.044 177.428 176.094 -1.183 0.000 1.049 142 V CA 1.969 63.768 62.300 -0.834 0.000 1.024 142 V CB -0.867 30.370 31.823 -0.977 0.000 0.648 142 V HN 0.519 nan 8.190 nan 0.000 0.447 143 F N 0.714 120.344 119.950 -0.533 0.000 2.259 143 F HA -0.008 4.519 4.527 -0.000 0.000 0.298 143 F C 2.274 177.886 175.800 -0.313 0.000 1.088 143 F CA 1.396 59.143 58.000 -0.422 0.000 1.358 143 F CB -0.892 37.969 39.000 -0.231 0.000 1.040 143 F HN 0.229 nan 8.300 nan 0.000 0.505 144 D N 0.084 120.408 120.400 -0.126 0.000 2.144 144 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 144 D C 2.548 178.777 176.300 -0.117 0.000 0.984 144 D CA 1.430 55.370 54.000 -0.100 0.000 0.834 144 D CB -0.877 39.877 40.800 -0.077 0.000 0.955 144 D HN 0.335 nan 8.370 nan 0.000 0.465 145 G N 0.228 108.891 108.800 -0.228 0.000 2.418 145 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.217 145 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.217 145 G C 1.326 176.184 174.900 -0.070 0.000 1.158 145 G CA 0.260 45.249 45.100 -0.185 0.000 0.771 145 G HN 0.138 nan 8.290 nan 0.000 0.545 146 F N 1.115 121.035 119.950 -0.051 0.000 2.134 146 F HA -0.023 4.503 4.527 -0.000 0.000 0.299 146 F C 2.976 178.749 175.800 -0.046 0.000 1.097 146 F CA 0.905 58.893 58.000 -0.021 0.000 1.264 146 F CB -1.054 38.065 39.000 0.197 0.000 1.001 146 F HN 0.217 nan 8.300 nan 0.000 0.479 147 Q N -0.135 119.735 119.800 0.118 0.000 2.096 147 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 147 Q C 2.514 178.619 176.000 0.175 0.000 0.982 147 Q CA 1.544 57.337 55.803 -0.016 0.000 0.850 147 Q CB -0.502 28.002 28.738 -0.391 0.000 0.901 147 Q HN 0.407 nan 8.270 nan 0.000 0.422 148 A N 0.845 123.722 122.820 0.094 0.000 1.933 148 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 148 A C 2.058 179.660 177.584 0.029 0.000 1.175 148 A CA 1.209 53.301 52.037 0.092 0.000 0.628 148 A CB -0.336 18.680 19.000 0.026 0.000 0.814 148 A HN 0.247 nan 8.150 nan 0.000 0.444 149 Q N -0.359 119.369 119.800 -0.120 0.000 2.079 149 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 149 Q C 2.327 178.271 176.000 -0.092 0.000 0.974 149 Q CA 1.580 57.200 55.803 -0.304 0.000 0.840 149 Q CB -0.666 27.392 28.738 -1.133 0.000 0.898 149 Q HN 0.495 nan 8.270 nan 0.000 0.430 150 V N 1.075 121.048 119.914 0.098 0.000 2.490 150 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 150 V C 2.300 178.525 176.094 0.218 0.000 1.061 150 V CA 1.679 64.162 62.300 0.305 0.000 1.064 150 V CB -0.917 31.250 31.823 0.572 0.000 0.670 150 V HN 0.300 nan 8.190 nan 0.000 0.461 151 A N 0.284 123.244 122.820 0.233 0.000 1.968 151 A HA -0.100 4.219 4.320 -0.000 0.000 0.217 151 A C 2.352 179.967 177.584 0.051 0.000 1.169 151 A CA 1.891 54.001 52.037 0.121 0.000 0.638 151 A CB -0.281 18.792 19.000 0.121 0.000 0.812 151 A HN 0.666 nan 8.150 nan 0.000 0.446 152 S N -1.318 114.412 115.700 0.050 0.000 2.549 152 S HA 0.093 4.563 4.470 -0.000 0.000 0.225 152 S C 0.329 174.950 174.600 0.034 0.000 1.039 152 S CA 0.181 58.400 58.200 0.030 0.000 0.942 152 S CB -0.517 62.699 63.200 0.026 0.000 0.881 152 S HN 0.833 nan 8.310 nan 0.000 0.503 153 N N 0.078 118.804 118.700 0.043 0.000 2.635 153 N HA 0.308 5.048 4.740 -0.000 0.000 0.252 153 N C 0.482 176.054 175.510 0.103 0.000 1.589 153 N CA -0.669 52.424 53.050 0.071 0.000 0.828 153 N CB 0.542 39.080 38.487 0.084 0.000 1.403 153 N HN 0.033 nan 8.380 nan 0.000 0.518 154 R N 0.549 121.066 120.500 0.028 0.000 2.081 154 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 154 R C 1.978 178.197 176.300 -0.135 0.000 1.131 154 R CA 1.950 57.974 56.100 -0.126 0.000 0.960 154 R CB -0.149 29.988 30.300 -0.272 0.000 0.856 154 R HN 0.519 nan 8.270 nan 0.000 0.436 155 A N 0.311 123.150 122.820 0.031 0.000 1.908 155 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 155 A C 2.046 179.886 177.584 0.428 0.000 1.181 155 A CA 1.707 53.896 52.037 0.254 0.000 0.627 155 A CB -0.491 18.669 19.000 0.267 0.000 0.818 155 A HN 0.399 nan 8.150 nan 0.000 0.445 156 Q N -1.727 118.247 119.800 0.291 0.000 2.163 156 Q HA -0.002 4.337 4.340 -0.000 0.000 0.198 156 Q C 1.655 177.863 176.000 0.347 0.000 0.954 156 Q CA 1.292 57.258 55.803 0.272 0.000 0.851 156 Q CB -0.521 28.331 28.738 0.190 0.000 0.928 156 Q HN 0.541 nan 8.270 nan 0.000 0.459 157 F N -0.059 120.013 119.950 0.203 0.000 2.161 157 F HA -0.191 4.335 4.527 -0.000 0.000 0.300 157 F C 1.316 177.379 175.800 0.438 0.000 1.089 157 F CA 1.451 59.610 58.000 0.266 0.000 1.282 157 F CB -0.426 38.729 39.000 0.259 0.000 1.010 157 F HN 0.214 nan 8.300 nan 0.000 0.485 158 Y N -1.110 119.339 120.300 0.248 0.000 2.578 158 Y HA -0.049 4.501 4.550 -0.000 0.000 0.297 158 Y C 2.291 178.367 175.900 0.294 0.000 1.176 158 Y CA -0.392 57.869 58.100 0.268 0.000 1.315 158 Y CB 0.001 38.662 38.460 0.335 0.000 1.031 158 Y HN -0.029 nan 8.280 nan 0.000 0.524 159 R N 0.028 120.735 120.500 0.345 0.000 2.121 159 R HA -0.036 4.304 4.340 -0.000 0.000 0.206 159 R C 1.311 177.591 176.300 -0.032 0.000 1.094 159 R CA 0.651 56.826 56.100 0.126 0.000 1.055 159 R CB -0.224 30.110 30.300 0.055 0.000 0.964 159 R HN 0.329 nan 8.270 nan 0.000 0.473 160 D N 0.749 121.157 120.400 0.012 0.000 2.123 160 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 160 D C 1.972 178.175 176.300 -0.162 0.000 0.992 160 D CA 1.111 55.104 54.000 -0.013 0.000 0.833 160 D CB -0.177 40.701 40.800 0.130 0.000 0.954 160 D HN -0.032 nan 8.370 nan 0.000 0.455 161 V N 2.079 121.758 119.914 -0.392 0.000 2.237 161 V HA -0.158 3.961 4.120 -0.000 0.000 0.245 161 V C -0.624 175.081 176.094 -0.648 0.000 1.046 161 V CA 1.951 63.915 62.300 -0.559 0.000 1.007 161 V CB -1.540 29.785 31.823 -0.829 0.000 0.638 161 V HN 0.226 nan 8.190 nan 0.000 0.445 162 P HA -0.054 nan 4.420 nan 0.000 0.225 162 P C 1.298 178.502 177.300 -0.160 0.000 1.156 162 P CA 1.801 64.423 63.100 -0.796 0.000 0.787 162 P CB 0.075 31.180 31.700 -0.990 0.000 0.802 163 A N -0.405 122.356 122.820 -0.099 0.000 2.123 163 A HA 0.256 4.576 4.320 -0.000 0.000 0.214 163 A C 2.000 179.646 177.584 0.102 0.000 1.152 163 A CA 1.402 53.488 52.037 0.081 0.000 0.728 163 A CB -1.064 17.947 19.000 0.019 0.000 0.814 163 A HN 0.323 nan 8.150 nan 0.000 0.464 164 G N -0.526 108.276 108.800 0.004 0.000 2.601 164 G HA2 0.271 4.231 3.960 -0.000 0.000 0.214 164 G HA3 0.271 4.231 3.960 -0.000 0.000 0.214 164 G C -0.785 174.117 174.900 0.003 0.000 2.067 164 G CA 0.608 45.723 45.100 0.025 0.000 0.774 164 G HN 0.226 nan 8.290 nan 0.000 0.729 165 P HA -0.050 nan 4.420 nan 0.000 0.217 165 P C 1.688 178.918 177.300 -0.117 0.000 1.151 165 P CA 0.720 63.788 63.100 -0.055 0.000 0.828 165 P CB 0.006 31.679 31.700 -0.045 0.000 0.788 166 F N 0.414 120.152 119.950 -0.353 0.000 2.065 166 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 166 F C 1.765 177.223 175.800 -0.570 0.000 1.112 166 F CA 1.911 59.611 58.000 -0.501 0.000 1.212 166 F CB -0.776 37.719 39.000 -0.841 0.000 0.975 166 F HN -0.176 nan 8.300 nan 0.000 0.476 167 Y N -0.543 119.671 120.300 -0.144 0.000 2.485 167 Y HA 0.342 4.892 4.550 -0.000 0.000 0.260 167 Y C 1.651 177.336 175.900 -0.359 0.000 1.173 167 Y CA 0.026 57.882 58.100 -0.407 0.000 1.252 167 Y CB 0.165 37.975 38.460 -1.083 0.000 1.123 167 Y HN 0.176 nan 8.280 nan 0.000 0.524 168 G N -0.467 108.287 108.800 -0.077 0.000 2.148 168 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.254 168 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.254 168 G C 0.844 175.837 174.900 0.154 0.000 0.981 168 G CA 0.447 45.568 45.100 0.035 0.000 0.670 168 G HN 0.609 nan 8.290 nan 0.000 0.528 169 Y N 0.795 121.144 120.300 0.083 0.000 2.483 169 Y HA -0.158 4.392 4.550 -0.000 0.000 0.291 169 Y C 2.605 178.520 175.900 0.025 0.000 1.143 169 Y CA 1.201 59.329 58.100 0.047 0.000 1.289 169 Y CB -0.120 38.368 38.460 0.046 0.000 0.983 169 Y HN 0.743 nan 8.280 nan 0.000 0.556 170 N N -0.052 118.753 118.700 0.174 0.000 2.463 170 N HA -0.042 4.698 4.740 -0.000 0.000 0.181 170 N C 0.242 175.801 175.510 0.081 0.000 1.078 170 N CA -0.130 52.981 53.050 0.103 0.000 0.902 170 N CB 0.021 38.552 38.487 0.073 0.000 0.970 170 N HN -0.049 nan 8.380 nan 0.000 0.451 171 R N 2.789 123.345 120.500 0.093 0.000 2.351 171 R HA 0.160 4.499 4.340 -0.000 0.000 0.318 171 R C -2.150 174.188 176.300 0.063 0.000 1.055 171 R CA -1.596 54.548 56.100 0.073 0.000 0.968 171 R CB 0.050 30.399 30.300 0.081 0.000 0.974 171 R HN 0.299 nan 8.270 nan 0.000 0.439 172 P HA -0.064 nan 4.420 nan 0.000 0.261 172 P C 0.662 177.981 177.300 0.033 0.000 1.183 172 P CA 0.756 63.876 63.100 0.034 0.000 0.761 172 P CB 0.634 32.350 31.700 0.028 0.000 0.785 173 G N 1.783 110.597 108.800 0.024 0.000 2.259 173 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 173 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 173 G C -0.106 174.806 174.900 0.019 0.000 1.001 173 G CA -0.141 44.971 45.100 0.020 0.000 0.627 173 G HN 0.545 nan 8.290 nan 0.000 0.501 174 V N 1.619 121.554 119.914 0.035 0.000 2.530 174 V HA 0.537 4.656 4.120 -0.000 0.000 0.282 174 V C 0.534 176.613 176.094 -0.026 0.000 1.048 174 V CA -0.179 62.145 62.300 0.041 0.000 0.997 174 V CB 1.610 33.506 31.823 0.122 0.000 0.987 174 V HN 0.414 nan 8.190 nan 0.000 0.477 175 E N 4.125 124.281 120.200 -0.074 0.000 2.105 175 E HA 0.505 4.855 4.350 -0.000 0.000 0.285 175 E C 0.156 176.530 176.600 -0.378 0.000 1.055 175 E CA -0.095 56.205 56.400 -0.167 0.000 0.843 175 E CB 0.879 30.504 29.700 -0.125 0.000 1.067 175 E HN 0.858 nan 8.360 nan 0.000 0.398 176 A N 3.872 126.363 122.820 -0.548 0.000 2.332 176 A HA 0.416 4.736 4.320 -0.000 0.000 0.258 176 A C -0.036 177.116 177.584 -0.720 0.000 1.087 176 A CA -0.215 51.140 52.037 -1.137 0.000 0.802 176 A CB 0.796 19.321 19.000 -0.792 0.000 1.042 176 A HN 0.566 nan 8.150 nan 0.000 0.489 177 S N -0.223 115.036 115.700 -0.736 0.000 2.566 177 S HA 0.338 4.808 4.470 -0.000 0.000 0.324 177 S C 0.672 175.174 174.600 -0.163 0.000 1.081 177 S CA -0.395 57.630 58.200 -0.292 0.000 1.105 177 S CB 1.129 64.230 63.200 -0.166 0.000 0.981 177 S HN 0.715 nan 8.310 nan 0.000 0.464 178 E N 4.679 124.799 120.200 -0.133 0.000 2.153 178 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 178 E C 1.844 178.415 176.600 -0.048 0.000 0.988 178 E CA 2.043 58.392 56.400 -0.085 0.000 0.811 178 E CB -0.746 28.900 29.700 -0.089 0.000 0.746 178 E HN 0.837 nan 8.360 nan 0.000 0.466 179 G N 0.642 109.411 108.800 -0.051 0.000 2.418 179 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 179 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 179 G C 1.733 176.628 174.900 -0.009 0.000 1.158 179 G CA 0.930 46.014 45.100 -0.027 0.000 0.771 179 G HN 0.341 nan 8.290 nan 0.000 0.545 180 I N 0.387 120.937 120.570 -0.034 0.000 2.252 180 I HA -0.089 4.080 4.170 -0.000 0.000 0.245 180 I C 2.651 178.800 176.117 0.053 0.000 1.102 180 I CA 0.655 61.919 61.300 -0.061 0.000 1.385 180 I CB -0.158 37.716 38.000 -0.210 0.000 1.064 180 I HN 0.151 nan 8.210 nan 0.000 0.414 181 I N 0.665 121.295 120.570 0.099 0.000 2.179 181 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 181 I C 2.690 178.915 176.117 0.181 0.000 1.088 181 I CA 1.723 63.110 61.300 0.146 0.000 1.357 181 I CB -0.905 37.148 38.000 0.088 0.000 1.051 181 I HN 0.255 nan 8.210 nan 0.000 0.409 182 G N 0.475 109.342 108.800 0.111 0.000 2.442 182 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.219 182 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.219 182 G C 1.426 176.488 174.900 0.270 0.000 1.141 182 G CA 1.167 46.359 45.100 0.153 0.000 0.763 182 G HN 0.313 nan 8.290 nan 0.000 0.554 183 N N -0.646 118.159 118.700 0.175 0.000 2.188 183 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 183 N C 1.694 177.282 175.510 0.130 0.000 1.018 183 N CA 1.069 54.194 53.050 0.126 0.000 0.858 183 N CB -0.339 38.179 38.487 0.052 0.000 0.989 183 N HN 0.581 nan 8.380 nan 0.000 0.426 184 W N -0.236 121.048 121.300 -0.027 0.000 2.354 184 W HA -0.132 4.527 4.660 -0.000 0.000 0.315 184 W C 2.085 178.524 176.519 -0.133 0.000 1.206 184 W CA 1.415 58.667 57.345 -0.155 0.000 1.290 184 W CB -0.745 28.605 29.460 -0.184 0.000 1.152 184 W HN 0.244 nan 8.180 nan 0.000 0.489 185 W N 1.690 123.192 121.300 0.336 0.000 2.318 185 W HA -0.280 4.380 4.660 -0.000 0.000 0.313 185 W C 2.726 179.305 176.519 0.101 0.000 1.221 185 W CA 2.948 60.456 57.345 0.272 0.000 1.266 185 W CB -0.768 28.816 29.460 0.206 0.000 1.150 185 W HN -0.138 nan 8.180 nan 0.000 0.496 186 R N 0.220 120.839 120.500 0.198 0.000 2.080 186 R HA -0.250 4.090 4.340 -0.000 0.000 0.236 186 R C 2.275 178.429 176.300 -0.242 0.000 1.137 186 R CA 2.392 58.447 56.100 -0.074 0.000 0.943 186 R CB -0.738 29.632 30.300 0.117 0.000 0.846 186 R HN 0.343 nan 8.270 nan 0.000 0.431 187 Q N -0.918 118.736 119.800 -0.243 0.000 2.124 187 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 187 Q C 2.073 177.834 176.000 -0.398 0.000 0.977 187 Q CA 1.431 57.034 55.803 -0.334 0.000 0.850 187 Q CB -0.162 28.320 28.738 -0.427 0.000 0.901 187 Q HN 0.580 nan 8.270 nan 0.000 0.429 188 G N 0.546 109.032 108.800 -0.523 0.000 2.404 188 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.215 188 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.215 188 G C 1.343 176.215 174.900 -0.046 0.000 1.174 188 G CA 0.571 45.378 45.100 -0.489 0.000 0.780 188 G HN 0.142 nan 8.290 nan 0.000 0.537 189 M N 1.211 120.654 119.600 -0.263 0.000 2.296 189 M HA 0.080 4.560 4.480 -0.000 0.000 0.265 189 M C 2.574 178.739 176.300 -0.226 0.000 1.064 189 M CA 0.549 55.657 55.300 -0.320 0.000 1.109 189 M CB -0.947 31.209 32.600 -0.741 0.000 1.396 189 M HN 0.564 nan 8.290 nan 0.000 0.430 190 I N -2.468 117.974 120.570 -0.213 0.000 3.111 190 I HA 0.206 4.376 4.170 -0.000 0.000 0.272 190 I C 1.159 177.193 176.117 -0.140 0.000 1.268 190 I CA -0.047 61.157 61.300 -0.161 0.000 1.467 190 I CB -0.898 37.009 38.000 -0.155 0.000 1.087 190 I HN 0.051 nan 8.210 nan 0.000 0.467 191 G N 0.916 109.630 108.800 -0.143 0.000 2.580 191 G HA2 0.301 4.261 3.960 -0.000 0.000 0.278 191 G HA3 0.301 4.261 3.960 -0.000 0.000 0.278 191 G C -0.514 174.141 174.900 -0.408 0.000 1.212 191 G CA -0.266 44.684 45.100 -0.250 0.000 0.939 191 G HN 0.253 nan 8.290 nan 0.000 0.513 192 S N -0.584 114.805 115.700 -0.517 0.000 2.499 192 S HA 0.399 4.869 4.470 -0.000 0.000 0.275 192 S C 1.557 175.859 174.600 -0.496 0.000 1.257 192 S CA 0.211 58.184 58.200 -0.378 0.000 1.050 192 S CB 0.984 64.064 63.200 -0.200 0.000 0.937 192 S HN 1.040 nan 8.310 nan 0.000 0.490 193 A N 5.836 128.522 122.820 -0.223 0.000 1.972 193 A HA -0.050 4.269 4.320 -0.000 0.000 0.219 193 A C 2.249 179.855 177.584 0.038 0.000 1.169 193 A CA 1.179 53.179 52.037 -0.060 0.000 0.635 193 A CB -0.515 18.476 19.000 -0.016 0.000 0.810 193 A HN 0.746 nan 8.150 nan 0.000 0.446 194 K N 0.106 120.499 120.400 -0.011 0.000 2.025 194 K HA 0.024 4.344 4.320 -0.000 0.000 0.207 194 K C 2.195 178.790 176.600 -0.008 0.000 1.049 194 K CA 1.419 57.742 56.287 0.060 0.000 0.933 194 K CB -0.734 31.825 32.500 0.098 0.000 0.714 194 K HN 0.361 nan 8.250 nan 0.000 0.438 195 A N 0.310 122.973 122.820 -0.263 0.000 1.908 195 A HA -0.187 4.132 4.320 -0.000 0.000 0.218 195 A C 1.992 179.561 177.584 -0.025 0.000 1.181 195 A CA 1.706 53.370 52.037 -0.622 0.000 0.627 195 A CB -0.832 17.878 19.000 -0.483 0.000 0.818 195 A HN 0.547 nan 8.150 nan 0.000 0.445 196 H N -3.605 115.502 119.070 0.061 0.000 2.395 196 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 196 H C 2.034 177.754 175.328 0.654 0.000 1.070 196 H CA 1.379 57.675 56.048 0.413 0.000 1.356 196 H CB -0.145 29.775 29.762 0.263 0.000 1.401 196 H HN 0.667 nan 8.280 nan 0.000 0.524 197 Y N 2.093 122.649 120.300 0.428 0.000 2.114 197 Y HA -0.255 4.294 4.550 -0.000 0.000 0.284 197 Y C 1.797 177.835 175.900 0.230 0.000 1.143 197 Y CA 1.724 60.014 58.100 0.317 0.000 1.135 197 Y CB -0.131 38.448 38.460 0.198 0.000 0.980 197 Y HN 0.119 nan 8.280 nan 0.000 0.499 198 D N -0.524 120.091 120.400 0.358 0.000 2.178 198 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 198 D C 2.336 178.748 176.300 0.186 0.000 0.974 198 D CA 1.326 55.461 54.000 0.226 0.000 0.841 198 D CB -0.900 40.064 40.800 0.274 0.000 0.953 198 D HN 0.537 nan 8.370 nan 0.000 0.478 199 G N 0.723 109.741 108.800 0.364 0.000 2.462 199 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 199 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 199 G C 1.718 176.669 174.900 0.085 0.000 1.121 199 G CA 0.292 45.700 45.100 0.513 0.000 0.758 199 G HN 0.285 nan 8.290 nan 0.000 0.559 200 I N 0.131 120.539 120.570 -0.271 0.000 2.252 200 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 200 I C 2.708 178.218 176.117 -1.012 0.000 1.102 200 I CA 0.440 61.102 61.300 -1.062 0.000 1.385 200 I CB -0.129 37.502 38.000 -0.615 0.000 1.064 200 I HN 0.034 nan 8.210 nan 0.000 0.414 201 V N 0.957 120.581 119.914 -0.484 0.000 2.358 201 V HA -0.278 3.841 4.120 -0.000 0.000 0.246 201 V C 2.707 178.624 176.094 -0.295 0.000 1.047 201 V CA 1.893 63.972 62.300 -0.368 0.000 1.035 201 V CB -0.983 30.723 31.823 -0.195 0.000 0.658 201 V HN 0.485 nan 8.190 nan 0.000 0.452 202 A N 0.904 123.642 122.820 -0.137 0.000 1.883 202 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 202 A C 2.056 179.717 177.584 0.128 0.000 1.186 202 A CA 2.310 54.369 52.037 0.036 0.000 0.624 202 A CB -0.685 18.467 19.000 0.254 0.000 0.822 202 A HN 0.718 nan 8.150 nan 0.000 0.444 203 F N 0.738 120.741 119.950 0.088 0.000 2.416 203 F HA 0.097 4.624 4.527 -0.001 0.000 0.296 203 F C 2.051 177.818 175.800 -0.055 0.000 1.099 203 F CA 1.215 59.268 58.000 0.089 0.000 1.427 203 F CB -0.866 38.173 39.000 0.065 0.000 1.079 203 F HN 0.192 nan 8.300 nan 0.000 0.536 204 S N -0.848 114.607 115.700 -0.409 0.000 2.503 204 S HA 0.122 4.592 4.470 -0.000 0.000 0.215 204 S C 1.311 175.625 174.600 -0.476 0.000 1.003 204 S CA 0.068 57.907 58.200 -0.602 0.000 0.910 204 S CB -0.377 61.755 63.200 -1.779 0.000 0.790 204 S HN 0.582 nan 8.310 nan 0.000 0.514 205 Q N 1.007 120.594 119.800 -0.355 0.000 2.135 205 Q HA 0.317 4.657 4.340 -0.000 0.000 0.222 205 Q C -0.863 175.010 176.000 -0.212 0.000 0.808 205 Q CA -0.085 55.567 55.803 -0.251 0.000 1.049 205 Q CB 1.360 29.954 28.738 -0.239 0.000 1.168 205 Q HN 0.316 nan 8.270 nan 0.000 0.483 206 T N 0.902 115.310 114.554 -0.244 0.000 2.767 206 T HA 0.160 4.510 4.350 -0.000 0.000 0.284 206 T C -0.783 173.568 174.700 -0.581 0.000 0.973 206 T CA -0.548 61.295 62.100 -0.428 0.000 0.996 206 T CB 1.191 69.723 68.868 -0.560 0.000 0.927 206 T HN -0.022 nan 8.240 nan 0.000 0.456 207 D N 1.915 122.039 120.400 -0.461 0.000 2.313 207 D HA 0.227 4.867 4.640 -0.000 0.000 0.239 207 D C -0.223 175.846 176.300 -0.385 0.000 1.142 207 D CA -0.703 53.112 54.000 -0.307 0.000 0.847 207 D CB 0.461 41.166 40.800 -0.158 0.000 1.082 207 D HN 0.403 nan 8.370 nan 0.000 0.480 208 F N 1.508 121.455 119.950 -0.005 0.000 2.664 208 F HA 0.078 4.604 4.527 -0.001 0.000 0.303 208 F C 2.295 178.088 175.800 -0.011 0.000 1.092 208 F CA -0.206 57.792 58.000 -0.004 0.000 1.305 208 F CB 0.120 39.125 39.000 0.008 0.000 1.054 208 F HN 0.276 nan 8.300 nan 0.000 0.565 209 T N -0.119 114.501 114.554 0.110 0.000 2.635 209 T HA -0.306 4.044 4.350 -0.000 0.000 0.267 209 T C 1.930 176.656 174.700 0.043 0.000 1.040 209 T CA 2.087 64.224 62.100 0.062 0.000 1.156 209 T CB -0.206 68.675 68.868 0.022 0.000 0.863 209 T HN 0.380 nan 8.240 nan 0.000 0.430 210 E N 0.657 120.872 120.200 0.024 0.000 2.058 210 E HA -0.196 4.153 4.350 -0.000 0.000 0.194 210 E C 1.907 178.521 176.600 0.022 0.000 0.997 210 E CA 1.513 57.919 56.400 0.009 0.000 0.801 210 E CB -0.058 29.635 29.700 -0.011 0.000 0.746 210 E HN 0.383 nan 8.360 nan 0.000 0.450 211 D N 0.398 120.831 120.400 0.054 0.000 2.104 211 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 211 D C 2.142 178.466 176.300 0.039 0.000 0.994 211 D CA 1.010 55.045 54.000 0.058 0.000 0.830 211 D CB -0.319 40.560 40.800 0.132 0.000 0.959 211 D HN 0.284 nan 8.370 nan 0.000 0.452 212 L N 0.565 121.821 121.223 0.055 0.000 2.046 212 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 212 L C 2.361 179.239 176.870 0.013 0.000 1.077 212 L CA 1.235 56.092 54.840 0.029 0.000 0.747 212 L CB -0.358 41.723 42.059 0.036 0.000 0.896 212 L HN -0.032 nan 8.230 nan 0.000 0.432 213 K N -0.087 120.321 120.400 0.012 0.000 2.209 213 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 213 K C 1.872 178.471 176.600 -0.003 0.000 1.048 213 K CA 1.153 57.442 56.287 0.002 0.000 0.940 213 K CB -0.301 32.199 32.500 0.000 0.000 0.729 213 K HN 0.413 nan 8.250 nan 0.000 0.451 214 G N 0.495 109.292 108.800 -0.005 0.000 3.042 214 G HA2 0.053 4.013 3.960 -0.000 0.000 0.212 214 G HA3 0.053 4.013 3.960 -0.000 0.000 0.212 214 G C 0.367 175.258 174.900 -0.016 0.000 1.166 214 G CA -0.285 44.806 45.100 -0.014 0.000 0.767 214 G HN 0.006 nan 8.290 nan 0.000 0.546 215 I N 1.742 122.306 120.570 -0.010 0.000 2.363 215 I HA 0.188 4.358 4.170 -0.000 0.000 0.292 215 I C 0.609 176.725 176.117 -0.001 0.000 1.075 215 I CA -0.200 61.094 61.300 -0.010 0.000 1.333 215 I CB 1.332 39.328 38.000 -0.007 0.000 1.415 215 I HN 0.102 nan 8.210 nan 0.000 0.502 216 Q N 3.915 123.714 119.800 -0.001 0.000 2.402 216 Q HA 0.070 4.409 4.340 -0.000 0.000 0.206 216 Q C 0.429 176.440 176.000 0.018 0.000 0.919 216 Q CA 0.214 56.020 55.803 0.006 0.000 0.923 216 Q CB 0.287 29.025 28.738 0.000 0.000 1.048 216 Q HN 0.628 nan 8.270 nan 0.000 0.515 217 Q N 1.374 121.187 119.800 0.021 0.000 2.492 217 Q HA 0.150 4.490 4.340 -0.000 0.000 0.238 217 Q C -2.282 173.759 176.000 0.069 0.000 1.045 217 Q CA -1.304 54.521 55.803 0.037 0.000 0.934 217 Q CB -0.190 28.570 28.738 0.036 0.000 1.276 217 Q HN -0.033 nan 8.270 nan 0.000 0.521 218 P HA 0.063 nan 4.420 nan 0.000 0.271 218 P C -1.264 176.225 177.300 0.314 0.000 1.220 218 P CA 0.111 63.327 63.100 0.194 0.000 0.768 218 P CB 0.662 32.460 31.700 0.163 0.000 0.848 219 V N 4.600 124.664 119.914 0.249 0.000 2.686 219 V HA 0.345 4.464 4.120 -0.000 0.000 0.306 219 V C -0.503 175.496 176.094 -0.157 0.000 1.065 219 V CA -0.716 61.656 62.300 0.120 0.000 0.894 219 V CB 2.079 33.923 31.823 0.035 0.000 1.004 219 V HN 0.317 nan 8.190 nan 0.000 0.424 220 L N 6.041 126.959 121.223 -0.508 0.000 2.296 220 L HA 0.717 5.057 4.340 -0.000 0.000 0.286 220 L C -0.549 176.147 176.870 -0.290 0.000 1.023 220 L CA 0.013 54.435 54.840 -0.696 0.000 0.812 220 L CB 1.726 42.934 42.059 -1.418 0.000 1.223 220 L HN 0.456 nan 8.230 nan 0.000 0.421 221 V N 6.779 126.594 119.914 -0.164 0.000 2.328 221 V HA 0.424 4.544 4.120 -0.000 0.000 0.278 221 V C 0.256 176.373 176.094 0.038 0.000 1.021 221 V CA -0.338 61.939 62.300 -0.038 0.000 0.838 221 V CB 0.982 32.797 31.823 -0.013 0.000 0.999 221 V HN 0.788 nan 8.190 nan 0.000 0.447 222 M N 4.956 124.616 119.600 0.100 0.000 2.300 222 M HA 0.589 5.069 4.480 -0.000 0.000 0.348 222 M C -0.614 175.857 176.300 0.285 0.000 1.151 222 M CA -0.257 55.181 55.300 0.231 0.000 1.046 222 M CB 1.300 34.059 32.600 0.264 0.000 1.647 222 M HN 0.603 nan 8.290 nan 0.000 0.451 223 H N 0.537 119.795 119.070 0.315 0.000 3.129 223 H HA 0.341 4.896 4.556 -0.000 0.000 0.342 223 H C -1.092 174.429 175.328 0.321 0.000 1.092 223 H CA -0.429 55.809 56.048 0.316 0.000 1.310 223 H CB 1.944 31.919 29.762 0.355 0.000 1.932 223 H HN 0.879 nan 8.280 nan 0.000 0.507 224 G N 1.166 110.196 108.800 0.383 0.000 2.415 224 G HA2 0.159 4.118 3.960 -0.000 0.000 0.269 224 G HA3 0.159 4.118 3.960 -0.000 0.000 0.269 224 G C 0.582 175.549 174.900 0.113 0.000 1.209 224 G CA -0.365 44.886 45.100 0.253 0.000 0.835 224 G HN 0.678 nan 8.290 nan 0.000 0.534 225 D N -0.039 120.239 120.400 -0.203 0.000 2.349 225 D HA -0.029 4.611 4.640 -0.000 0.000 0.224 225 D C 0.614 176.840 176.300 -0.124 0.000 1.029 225 D CA 0.118 53.832 54.000 -0.477 0.000 0.879 225 D CB 0.670 41.074 40.800 -0.660 0.000 0.906 225 D HN 0.278 nan 8.370 nan 0.000 0.528 226 D N 0.183 120.589 120.400 0.011 0.000 2.696 226 D HA 0.019 4.659 4.640 -0.000 0.000 0.269 226 D C -0.848 175.501 176.300 0.081 0.000 1.319 226 D CA -0.494 53.535 54.000 0.048 0.000 0.826 226 D CB -0.241 40.591 40.800 0.053 0.000 1.086 226 D HN -0.029 nan 8.370 nan 0.000 0.481 227 D N 0.990 121.471 120.400 0.135 0.000 2.346 227 D HA 0.008 4.648 4.640 -0.000 0.000 0.260 227 D C 0.692 177.035 176.300 0.070 0.000 1.252 227 D CA 0.230 54.313 54.000 0.138 0.000 0.895 227 D CB 0.941 41.923 40.800 0.303 0.000 1.097 227 D HN 0.303 nan 8.370 nan 0.000 0.489 228 Q N 2.924 122.720 119.800 -0.006 0.000 2.444 228 Q HA 0.100 4.440 4.340 -0.000 0.000 0.206 228 Q C 1.357 177.312 176.000 -0.076 0.000 0.948 228 Q CA 0.396 56.187 55.803 -0.020 0.000 0.946 228 Q CB 0.855 29.581 28.738 -0.020 0.000 1.027 228 Q HN 0.633 nan 8.270 nan 0.000 0.513 229 I N -1.063 119.377 120.570 -0.217 0.000 3.300 229 I HA 0.049 4.219 4.170 -0.000 0.000 0.279 229 I C 0.275 176.254 176.117 -0.231 0.000 1.172 229 I CA 0.332 61.412 61.300 -0.367 0.000 1.431 229 I CB 1.071 38.488 38.000 -0.971 0.000 1.240 229 I HN -0.178 nan 8.210 nan 0.000 0.453 230 V N 3.148 122.957 119.914 -0.175 0.000 2.357 230 V HA 0.305 4.425 4.120 -0.000 0.000 0.281 230 V C -2.497 173.722 176.094 0.209 0.000 1.015 230 V CA -1.616 60.726 62.300 0.070 0.000 0.827 230 V CB 1.026 32.933 31.823 0.140 0.000 1.018 230 V HN -0.018 nan 8.190 nan 0.000 0.432 231 P HA -0.079 nan 4.420 nan 0.000 0.256 231 P C 0.399 177.724 177.300 0.042 0.000 1.173 231 P CA 0.477 63.648 63.100 0.118 0.000 0.768 231 P CB 0.188 31.943 31.700 0.091 0.000 0.758 232 Y N 5.587 125.824 120.300 -0.105 0.000 2.081 232 Y HA -0.320 4.229 4.550 -0.000 0.000 0.280 232 Y C 1.920 177.664 175.900 -0.259 0.000 1.163 232 Y CA 1.905 59.791 58.100 -0.357 0.000 1.135 232 Y CB -0.277 38.106 38.460 -0.129 0.000 0.970 232 Y HN 0.317 nan 8.280 nan 0.000 0.498 233 E N 0.130 120.235 120.200 -0.158 0.000 2.160 233 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 233 E C 1.513 177.992 176.600 -0.201 0.000 0.991 233 E CA 1.422 57.690 56.400 -0.219 0.000 0.810 233 E CB -0.579 29.108 29.700 -0.022 0.000 0.742 233 E HN 0.664 nan 8.360 nan 0.000 0.466 234 N N 0.047 118.672 118.700 -0.125 0.000 2.280 234 N HA -0.020 4.719 4.740 -0.000 0.000 0.192 234 N C 0.883 176.349 175.510 -0.074 0.000 1.109 234 N CA 0.379 53.387 53.050 -0.071 0.000 0.855 234 N CB 0.431 38.918 38.487 0.000 0.000 0.974 234 N HN 0.081 nan 8.380 nan 0.000 0.482 235 S N -1.627 113.976 115.700 -0.161 0.000 3.420 235 S HA 0.256 4.726 4.470 -0.000 0.000 0.173 235 S C 1.937 176.430 174.600 -0.178 0.000 0.800 235 S CA 0.387 58.521 58.200 -0.110 0.000 0.963 235 S CB -0.791 62.404 63.200 -0.009 0.000 1.236 235 S HN 0.063 nan 8.310 nan 0.000 0.827 236 G N 1.928 110.550 108.800 -0.297 0.000 2.556 236 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 236 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 236 G C 1.425 176.176 174.900 -0.248 0.000 1.156 236 G CA 1.617 46.608 45.100 -0.182 0.000 0.766 236 G HN 0.494 nan 8.290 nan 0.000 0.583 237 V N 0.585 120.224 119.914 -0.459 0.000 2.287 237 V HA -0.169 3.950 4.120 -0.000 0.000 0.248 237 V C 2.892 178.871 176.094 -0.192 0.000 1.053 237 V CA 1.750 63.834 62.300 -0.359 0.000 1.027 237 V CB -0.470 31.074 31.823 -0.464 0.000 0.646 237 V HN 0.267 nan 8.190 nan 0.000 0.447 238 L N 0.843 121.967 121.223 -0.165 0.000 2.072 238 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 238 L C 2.739 179.574 176.870 -0.059 0.000 1.079 238 L CA 2.093 56.879 54.840 -0.091 0.000 0.752 238 L CB -1.168 40.850 42.059 -0.068 0.000 0.906 238 L HN 0.517 nan 8.230 nan 0.000 0.436 239 S N -0.201 115.466 115.700 -0.055 0.000 2.368 239 S HA -0.208 4.261 4.470 -0.000 0.000 0.225 239 S C 2.205 176.785 174.600 -0.033 0.000 1.030 239 S CA 0.942 59.125 58.200 -0.028 0.000 0.999 239 S CB -0.911 62.277 63.200 -0.021 0.000 0.844 239 S HN 0.318 nan 8.310 nan 0.000 0.459 240 A N 2.282 125.073 122.820 -0.048 0.000 1.940 240 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 240 A C 2.265 179.828 177.584 -0.035 0.000 1.176 240 A CA 1.684 53.695 52.037 -0.044 0.000 0.631 240 A CB -0.577 18.391 19.000 -0.053 0.000 0.814 240 A HN 0.631 nan 8.150 nan 0.000 0.446 241 K N -0.641 119.736 120.400 -0.040 0.000 2.167 241 K HA 0.128 4.448 4.320 -0.000 0.000 0.203 241 K C 1.706 178.294 176.600 -0.020 0.000 1.052 241 K CA 0.858 57.127 56.287 -0.030 0.000 0.956 241 K CB -0.217 32.261 32.500 -0.036 0.000 0.735 241 K HN 0.455 nan 8.250 nan 0.000 0.451 242 L N 0.958 122.171 121.223 -0.017 0.000 2.179 242 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 242 L C 0.769 177.636 176.870 -0.005 0.000 1.096 242 L CA 0.275 55.111 54.840 -0.008 0.000 0.779 242 L CB -0.154 41.905 42.059 -0.000 0.000 0.922 242 L HN 0.101 nan 8.230 nan 0.000 0.443 243 L N 2.314 123.533 121.223 -0.007 0.000 2.433 243 L HA 0.038 4.378 4.340 -0.000 0.000 0.275 243 L C -0.842 176.028 176.870 0.000 0.000 1.128 243 L CA -1.124 53.714 54.840 -0.003 0.000 0.875 243 L CB 0.393 42.448 42.059 -0.006 0.000 1.171 243 L HN -0.084 nan 8.230 nan 0.000 0.463 244 P HA -0.173 nan 4.420 nan 0.000 0.216 244 P C 0.231 177.538 177.300 0.012 0.000 1.150 244 P CA 1.423 64.526 63.100 0.005 0.000 0.843 244 P CB 0.211 31.913 31.700 0.004 0.000 0.787 245 N N -0.610 118.102 118.700 0.020 0.000 2.467 245 N HA 0.298 5.038 4.740 -0.000 0.000 0.278 245 N C 0.328 175.864 175.510 0.043 0.000 1.306 245 N CA -0.146 52.925 53.050 0.036 0.000 0.905 245 N CB 0.496 39.011 38.487 0.047 0.000 1.236 245 N HN 0.069 nan 8.380 nan 0.000 0.509 246 G N -0.413 108.397 108.800 0.017 0.000 2.437 246 G HA2 0.776 4.736 3.960 -0.000 0.000 0.319 246 G HA3 0.776 4.736 3.960 -0.000 0.000 0.319 246 G C -0.914 173.975 174.900 -0.018 0.000 1.158 246 G CA -0.508 44.590 45.100 -0.004 0.000 0.899 246 G HN 0.224 nan 8.290 nan 0.000 0.502 247 A N 0.344 123.130 122.820 -0.056 0.000 2.486 247 A HA 0.655 4.975 4.320 -0.000 0.000 0.300 247 A C -1.360 176.172 177.584 -0.085 0.000 1.048 247 A CA -0.568 51.432 52.037 -0.062 0.000 0.696 247 A CB 1.963 20.930 19.000 -0.056 0.000 1.278 247 A HN 1.042 nan 8.150 nan 0.000 0.405 248 L N 1.167 122.354 121.223 -0.059 0.000 2.309 248 L HA 0.828 5.168 4.340 -0.000 0.000 0.282 248 L C -0.279 176.558 176.870 -0.056 0.000 1.036 248 L CA -0.261 54.553 54.840 -0.043 0.000 0.806 248 L CB 1.379 43.423 42.059 -0.025 0.000 1.220 248 L HN 0.590 nan 8.230 nan 0.000 0.429 249 K N 2.716 123.085 120.400 -0.051 0.000 2.572 249 K HA 0.492 4.812 4.320 -0.000 0.000 0.244 249 K C -1.237 175.261 176.600 -0.170 0.000 0.965 249 K CA -0.216 55.979 56.287 -0.153 0.000 0.943 249 K CB 1.009 33.415 32.500 -0.156 0.000 1.154 249 K HN 0.690 nan 8.250 nan 0.000 0.447 250 T N 4.391 118.820 114.554 -0.208 0.000 2.799 250 T HA 0.333 4.682 4.350 -0.000 0.000 0.286 250 T C -0.837 173.595 174.700 -0.446 0.000 0.973 250 T CA -0.075 61.939 62.100 -0.144 0.000 1.035 250 T CB 0.215 69.064 68.868 -0.032 0.000 0.932 250 T HN 0.309 nan 8.240 nan 0.000 0.469 251 Y N 2.285 122.463 120.300 -0.203 0.000 2.402 251 Y HA 0.321 4.870 4.550 -0.000 0.000 0.332 251 Y C 0.839 176.499 175.900 -0.400 0.000 0.960 251 Y CA -1.023 56.807 58.100 -0.449 0.000 1.228 251 Y CB 0.830 38.880 38.460 -0.684 0.000 1.120 251 Y HN 0.385 nan 8.280 nan 0.000 0.491 252 K N 1.819 122.070 120.400 -0.247 0.000 2.447 252 K HA 0.217 4.537 4.320 -0.000 0.000 0.281 252 K C 1.077 177.653 176.600 -0.040 0.000 1.031 252 K CA 0.929 57.126 56.287 -0.149 0.000 1.019 252 K CB 0.390 32.817 32.500 -0.122 0.000 0.918 252 K HN 1.045 nan 8.250 nan 0.000 0.476 253 G N 2.183 110.998 108.800 0.024 0.000 2.184 253 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.264 253 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.264 253 G C -0.272 174.776 174.900 0.247 0.000 0.975 253 G CA 0.012 45.184 45.100 0.120 0.000 0.642 253 G HN 0.495 nan 8.290 nan 0.000 0.536 254 Y N 2.278 122.554 120.300 -0.040 0.000 2.346 254 Y HA 0.431 4.981 4.550 -0.000 0.000 0.330 254 Y C -1.031 174.871 175.900 0.003 0.000 1.178 254 Y CA -2.084 55.983 58.100 -0.056 0.000 1.331 254 Y CB 0.768 39.156 38.460 -0.120 0.000 1.253 254 Y HN 0.109 nan 8.280 nan 0.000 0.529 255 P HA 0.097 nan 4.420 nan 0.000 0.284 255 P C 0.200 177.499 177.300 -0.001 0.000 1.292 255 P CA -0.161 62.962 63.100 0.038 0.000 0.800 255 P CB 1.286 32.991 31.700 0.009 0.000 1.188 256 H N 0.370 119.302 119.070 -0.230 0.000 2.353 256 H HA -0.031 4.524 4.556 -0.000 0.000 0.300 256 H C 1.671 176.814 175.328 -0.308 0.000 1.090 256 H CA 2.391 58.219 56.048 -0.366 0.000 1.327 256 H CB -0.838 28.510 29.762 -0.690 0.000 1.383 256 H HN 0.545 nan 8.280 nan 0.000 0.508 257 G N 0.255 108.847 108.800 -0.347 0.000 3.496 257 G HA2 0.079 4.039 3.960 -0.000 0.000 0.273 257 G HA3 0.079 4.039 3.960 -0.000 0.000 0.273 257 G C 1.346 176.280 174.900 0.057 0.000 1.279 257 G CA 0.180 45.255 45.100 -0.041 0.000 1.041 257 G HN 0.571 nan 8.290 nan 0.000 0.539 258 M N 0.128 119.690 119.600 -0.062 0.000 2.267 258 M HA -0.004 4.475 4.480 -0.000 0.000 0.263 258 M C -0.463 175.781 176.300 -0.092 0.000 1.063 258 M CA 1.170 56.434 55.300 -0.061 0.000 1.090 258 M CB -1.569 30.988 32.600 -0.073 0.000 1.392 258 M HN -0.004 nan 8.290 nan 0.000 0.422 259 P HA -0.072 nan 4.420 nan 0.000 0.222 259 P C 0.903 178.143 177.300 -0.101 0.000 1.147 259 P CA 1.416 64.430 63.100 -0.143 0.000 0.790 259 P CB -0.094 31.445 31.700 -0.270 0.000 0.780 260 T N -0.731 113.774 114.554 -0.082 0.000 3.021 260 T HA -0.025 4.324 4.350 -0.000 0.000 0.245 260 T C 1.790 176.406 174.700 -0.140 0.000 1.028 260 T CA 1.880 63.932 62.100 -0.080 0.000 1.139 260 T CB -0.729 68.123 68.868 -0.027 0.000 0.884 260 T HN 0.275 nan 8.240 nan 0.000 0.457 261 T N -0.742 113.712 114.554 -0.167 0.000 3.081 261 T HA 0.070 4.420 4.350 -0.000 0.000 0.255 261 T C 0.567 174.915 174.700 -0.586 0.000 1.113 261 T CA 0.541 62.443 62.100 -0.331 0.000 1.082 261 T CB -0.253 68.421 68.868 -0.322 0.000 0.939 261 T HN 0.446 nan 8.240 nan 0.000 0.506 262 H N -0.237 118.704 119.070 -0.216 0.000 2.779 262 H HA 0.699 5.255 4.556 -0.000 0.000 0.230 262 H C 1.535 176.785 175.328 -0.131 0.000 1.365 262 H CA -0.124 55.795 56.048 -0.216 0.000 1.086 262 H CB 0.330 29.826 29.762 -0.443 0.000 2.038 262 H HN 0.298 nan 8.280 nan 0.000 0.558 263 A N 0.286 123.073 122.820 -0.054 0.000 1.892 263 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 263 A C 1.798 179.317 177.584 -0.108 0.000 1.188 263 A CA 2.179 54.174 52.037 -0.070 0.000 0.631 263 A CB -0.160 18.802 19.000 -0.065 0.000 0.822 263 A HN 0.385 nan 8.150 nan 0.000 0.447 264 D N -0.382 119.979 120.400 -0.065 0.000 2.116 264 D HA -0.130 4.510 4.640 -0.000 0.000 0.193 264 D C 2.045 178.316 176.300 -0.049 0.000 0.998 264 D CA 1.624 55.585 54.000 -0.065 0.000 0.836 264 D CB -0.546 40.263 40.800 0.014 0.000 0.951 264 D HN 0.229 nan 8.370 nan 0.000 0.449 265 V N 0.868 120.809 119.914 0.045 0.000 2.307 265 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 265 V C 2.510 178.640 176.094 0.060 0.000 1.045 265 V CA 1.070 63.430 62.300 0.101 0.000 1.024 265 V CB -0.325 31.631 31.823 0.222 0.000 0.651 265 V HN 0.200 nan 8.190 nan 0.000 0.449 266 I N 0.484 121.054 120.570 -0.001 0.000 2.252 266 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 266 I C 2.370 178.482 176.117 -0.008 0.000 1.102 266 I CA 1.319 62.608 61.300 -0.019 0.000 1.385 266 I CB -0.515 37.452 38.000 -0.056 0.000 1.064 266 I HN 0.364 nan 8.210 nan 0.000 0.414 267 N N 1.264 119.849 118.700 -0.192 0.000 2.120 267 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 267 N C 1.906 177.180 175.510 -0.393 0.000 1.024 267 N CA 1.610 54.352 53.050 -0.513 0.000 0.852 267 N CB -0.365 37.218 38.487 -1.507 0.000 1.003 267 N HN 0.346 nan 8.380 nan 0.000 0.424 268 A N 1.271 123.950 122.820 -0.236 0.000 1.902 268 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 268 A C 1.798 179.445 177.584 0.106 0.000 1.181 268 A CA 1.588 53.621 52.037 -0.007 0.000 0.623 268 A CB -0.389 18.635 19.000 0.039 0.000 0.818 268 A HN 0.127 nan 8.150 nan 0.000 0.443 269 D N -0.039 120.440 120.400 0.131 0.000 2.144 269 D HA -0.064 4.575 4.640 -0.000 0.000 0.200 269 D C 1.987 178.430 176.300 0.237 0.000 0.978 269 D CA 0.815 54.927 54.000 0.188 0.000 0.833 269 D CB -0.285 40.659 40.800 0.239 0.000 0.961 269 D HN 0.441 nan 8.370 nan 0.000 0.470 270 L N 0.236 121.616 121.223 0.261 0.000 2.017 270 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 270 L C 2.431 179.542 176.870 0.401 0.000 1.073 270 L CA 0.526 55.567 54.840 0.335 0.000 0.745 270 L CB -0.341 41.962 42.059 0.407 0.000 0.894 270 L HN 0.074 nan 8.230 nan 0.000 0.432 271 L N 0.213 121.714 121.223 0.464 0.000 2.046 271 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 271 L C 2.637 179.673 176.870 0.276 0.000 1.077 271 L CA 2.024 57.125 54.840 0.435 0.000 0.747 271 L CB -0.715 41.534 42.059 0.316 0.000 0.896 271 L HN 0.158 nan 8.230 nan 0.000 0.432 272 A N -1.170 121.790 122.820 0.234 0.000 1.940 272 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 272 A C 2.240 179.949 177.584 0.207 0.000 1.176 272 A CA 1.981 54.133 52.037 0.191 0.000 0.631 272 A CB -1.073 18.030 19.000 0.171 0.000 0.814 272 A HN 0.563 nan 8.150 nan 0.000 0.446 273 F N 0.223 120.232 119.950 0.098 0.000 2.187 273 F HA 0.042 4.569 4.527 -0.000 0.000 0.295 273 F C 1.903 177.738 175.800 0.058 0.000 1.091 273 F CA 1.106 59.147 58.000 0.068 0.000 1.308 273 F CB -0.170 38.863 39.000 0.056 0.000 1.030 273 F HN 0.150 nan 8.300 nan 0.000 0.487 274 I N -0.264 120.289 120.570 -0.028 0.000 2.233 274 I HA -0.157 4.013 4.170 -0.000 0.000 0.243 274 I C 1.759 177.851 176.117 -0.042 0.000 1.093 274 I CA 0.818 62.032 61.300 -0.144 0.000 1.380 274 I CB -0.358 37.580 38.000 -0.103 0.000 1.067 274 I HN -0.026 nan 8.210 nan 0.000 0.413 275 R N 0.000 120.564 120.500 0.106 0.000 2.786 275 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 275 R CA 0.000 56.190 56.100 0.150 0.000 0.921 275 R CB 0.000 30.445 30.300 0.241 0.000 0.687 275 R HN 0.000 nan 8.270 nan 0.000 0.535