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 1ps7_1_C DATA FIRST_RESID 2 DATA SEQUENCE VKTQRVVITP GEPAGIGPDL VVQLAQREWP VELVVCADAT LLTNRAAXLG DATA SEQUENCE LPLTLRPYSP NSPAQPQTAG TLTLLPVALR APVTAGQLAV ENGHYVVETL DATA SEQUENCE ARACDGCLNG EFAALITGPV HKGVINDAGI PFTGHTEFFE ERSQAKKVVX DATA SEQUENCE XLATEELRVA LATTHLPLRD IADAITPALL HEVIAILHHD LRTKFGIAEP DATA SEQUENCE RILVCGLNPH AGEGGHXGTE EIDTIIPVLN ELRAQGXKLN GPLPADTLFQ DATA SEQUENCE PKYLDNADAV LAXYHDQGLP VLKYQGFGRG VNITLGLPFI RTSVDHGTAL DATA SEQUENCE ELAGRGKADV GSFITALNLA IKXIVNTQ 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.105 176.094 0.018 0.000 1.182 2 V CA 0.000 62.309 62.300 0.016 0.000 1.235 2 V CB 0.000 31.833 31.823 0.017 0.000 1.184 3 K N 3.040 123.453 120.400 0.022 0.000 2.443 3 K HA 0.686 5.006 4.320 -0.000 0.000 0.252 3 K C -0.085 176.536 176.600 0.035 0.000 0.933 3 K CA -0.228 56.074 56.287 0.026 0.000 0.792 3 K CB 2.013 34.527 32.500 0.023 0.000 1.185 3 K HN 0.907 nan 8.250 nan 0.000 0.425 4 T N 4.256 118.835 114.554 0.042 0.000 2.588 4 T HA -0.126 4.224 4.350 -0.000 0.000 0.236 4 T C 0.074 174.809 174.700 0.058 0.000 1.027 4 T CA 0.716 62.848 62.100 0.053 0.000 1.167 4 T CB 0.023 68.928 68.868 0.062 0.000 1.014 4 T HN 0.407 nan 8.240 nan 0.000 0.476 5 Q N 2.697 122.531 119.800 0.057 0.000 2.368 5 Q HA 0.278 4.618 4.340 -0.000 0.000 0.237 5 Q C 0.398 176.446 176.000 0.080 0.000 0.987 5 Q CA -0.053 55.786 55.803 0.060 0.000 0.896 5 Q CB 0.861 29.629 28.738 0.049 0.000 1.241 5 Q HN 0.527 nan 8.270 nan 0.000 0.485 6 R N 0.348 120.913 120.500 0.109 0.000 2.346 6 R HA 0.426 4.766 4.340 -0.000 0.000 0.311 6 R C -0.397 176.017 176.300 0.189 0.000 0.983 6 R CA -0.435 55.770 56.100 0.175 0.000 0.880 6 R CB 1.179 31.646 30.300 0.279 0.000 1.100 6 R HN 0.415 nan 8.270 nan 0.000 0.453 7 V N 0.217 120.164 119.914 0.056 0.000 2.715 7 V HA 0.669 4.789 4.120 -0.000 0.000 0.310 7 V C -0.540 175.345 176.094 -0.348 0.000 1.054 7 V CA -0.950 61.303 62.300 -0.078 0.000 0.928 7 V CB 1.911 33.667 31.823 -0.112 0.000 1.007 7 V HN 0.451 nan 8.190 nan 0.000 0.437 8 V N 5.197 124.781 119.914 -0.550 0.000 2.459 8 V HA 0.660 4.780 4.120 -0.000 0.000 0.295 8 V C -0.492 175.340 176.094 -0.437 0.000 1.029 8 V CA -0.509 61.294 62.300 -0.828 0.000 0.874 8 V CB 1.275 32.326 31.823 -1.287 0.000 0.985 8 V HN 0.851 nan 8.190 nan 0.000 0.438 9 I N 5.750 126.112 120.570 -0.346 0.000 2.465 9 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 9 I C -0.180 175.872 176.117 -0.108 0.000 1.014 9 I CA -0.526 60.672 61.300 -0.170 0.000 1.093 9 I CB 2.465 40.374 38.000 -0.152 0.000 1.267 9 I HN 0.703 nan 8.210 nan 0.000 0.431 10 T N 2.487 117.037 114.554 -0.008 0.000 2.947 10 T HA 0.308 4.658 4.350 -0.000 0.000 0.337 10 T C -2.087 172.692 174.700 0.133 0.000 1.139 10 T CA -2.043 60.074 62.100 0.029 0.000 0.992 10 T CB 1.128 70.026 68.868 0.050 0.000 1.043 10 T HN 0.256 nan 8.240 nan 0.000 0.498 11 P HA -0.074 nan 4.420 nan 0.000 0.219 11 P C 1.230 178.646 177.300 0.194 0.000 1.153 11 P CA 2.345 65.549 63.100 0.172 0.000 0.865 11 P CB -0.261 31.505 31.700 0.110 0.000 0.788 12 G N -1.284 107.595 108.800 0.131 0.000 2.508 12 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 12 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 12 G C -0.683 174.271 174.900 0.089 0.000 1.287 12 G CA -0.235 44.922 45.100 0.095 0.000 0.916 12 G HN 0.356 nan 8.290 nan 0.000 0.574 13 E N 1.868 122.101 120.200 0.055 0.000 2.729 13 E HA 0.273 4.623 4.350 -0.000 0.000 0.246 13 E C -0.817 175.840 176.600 0.095 0.000 0.984 13 E CA -0.224 56.212 56.400 0.061 0.000 0.951 13 E CB 0.639 30.370 29.700 0.051 0.000 0.914 13 E HN 0.159 nan 8.360 nan 0.000 0.509 14 P HA -0.252 nan 4.420 nan 0.000 0.215 14 P C 0.709 178.021 177.300 0.019 0.000 1.163 14 P CA 2.435 65.570 63.100 0.060 0.000 0.894 14 P CB 0.045 31.727 31.700 -0.029 0.000 0.791 15 A N -0.654 122.166 122.820 -0.001 0.000 2.067 15 A HA 0.114 4.434 4.320 -0.000 0.000 0.219 15 A C 1.575 179.169 177.584 0.018 0.000 1.158 15 A CA 1.187 53.218 52.037 -0.010 0.000 0.661 15 A CB -1.545 17.432 19.000 -0.038 0.000 0.801 15 A HN 0.306 nan 8.150 nan 0.000 0.452 16 G N -1.148 107.678 108.800 0.043 0.000 2.631 16 G HA2 0.303 4.263 3.960 -0.000 0.000 0.271 16 G HA3 0.303 4.263 3.960 -0.000 0.000 0.271 16 G C 0.651 175.602 174.900 0.085 0.000 1.302 16 G CA 0.035 45.179 45.100 0.073 0.000 1.002 16 G HN 0.243 nan 8.290 nan 0.000 0.519 17 I N 0.449 121.087 120.570 0.113 0.000 3.428 17 I HA 0.145 4.314 4.170 -0.000 0.000 0.286 17 I C 2.426 178.645 176.117 0.170 0.000 1.287 17 I CA 1.033 62.406 61.300 0.123 0.000 1.396 17 I CB -0.314 37.764 38.000 0.130 0.000 1.062 17 I HN 0.515 nan 8.210 nan 0.000 0.471 18 G N 1.640 110.554 108.800 0.191 0.000 2.586 18 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 18 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 18 G C -0.392 174.625 174.900 0.194 0.000 1.216 18 G CA 1.082 46.335 45.100 0.255 0.000 0.786 18 G HN 0.295 nan 8.290 nan 0.000 0.583 19 P HA -0.069 nan 4.420 nan 0.000 0.216 19 P C 0.966 178.279 177.300 0.022 0.000 1.150 19 P CA 1.649 64.784 63.100 0.058 0.000 0.843 19 P CB -0.084 31.647 31.700 0.053 0.000 0.787 20 D N -0.553 119.873 120.400 0.042 0.000 2.088 20 D HA -0.165 4.475 4.640 -0.000 0.000 0.191 20 D C 1.979 178.280 176.300 0.001 0.000 0.992 20 D CA 1.099 55.114 54.000 0.025 0.000 0.831 20 D CB -1.221 39.605 40.800 0.043 0.000 0.973 20 D HN 0.098 nan 8.370 nan 0.000 0.447 21 L N 0.399 121.641 121.223 0.032 0.000 2.051 21 L HA -0.217 4.123 4.340 -0.000 0.000 0.214 21 L C 2.484 179.218 176.870 -0.227 0.000 1.076 21 L CA 0.848 55.682 54.840 -0.011 0.000 0.758 21 L CB -0.632 41.545 42.059 0.197 0.000 0.890 21 L HN 0.016 nan 8.230 nan 0.000 0.433 22 V N -1.025 118.700 119.914 -0.316 0.000 2.427 22 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 22 V C 2.328 178.299 176.094 -0.206 0.000 1.051 22 V CA 1.331 63.380 62.300 -0.418 0.000 1.048 22 V CB -0.165 31.473 31.823 -0.308 0.000 0.666 22 V HN 0.218 nan 8.190 nan 0.000 0.456 23 V N -0.228 119.620 119.914 -0.109 0.000 3.026 23 V HA -0.239 3.881 4.120 -0.000 0.000 0.265 23 V C 2.229 178.304 176.094 -0.031 0.000 1.121 23 V CA 1.735 64.003 62.300 -0.053 0.000 1.142 23 V CB -0.446 31.361 31.823 -0.025 0.000 0.730 23 V HN 0.663 nan 8.190 nan 0.000 0.503 24 Q N -1.329 118.446 119.800 -0.041 0.000 2.392 24 Q HA 0.160 4.500 4.340 -0.000 0.000 0.219 24 Q C 2.136 178.160 176.000 0.039 0.000 0.895 24 Q CA 0.379 56.184 55.803 0.002 0.000 0.929 24 Q CB 0.174 28.917 28.738 0.009 0.000 1.077 24 Q HN 0.508 nan 8.270 nan 0.000 0.532 25 L N 0.533 121.746 121.223 -0.017 0.000 2.056 25 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 25 L C 2.534 179.549 176.870 0.242 0.000 1.078 25 L CA 1.102 55.990 54.840 0.081 0.000 0.749 25 L CB -0.644 41.270 42.059 -0.242 0.000 0.901 25 L HN 0.197 nan 8.230 nan 0.000 0.433 26 A N -0.690 122.177 122.820 0.079 0.000 1.986 26 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 26 A C 1.956 179.627 177.584 0.145 0.000 1.171 26 A CA 1.250 53.353 52.037 0.109 0.000 0.640 26 A CB -0.448 18.566 19.000 0.023 0.000 0.811 26 A HN 0.426 nan 8.150 nan 0.000 0.451 27 Q N 0.008 119.871 119.800 0.106 0.000 2.541 27 Q HA -0.055 4.285 4.340 -0.000 0.000 0.216 27 Q C -0.020 176.011 176.000 0.052 0.000 0.968 27 Q CA 0.743 56.586 55.803 0.067 0.000 0.989 27 Q CB -0.685 28.079 28.738 0.043 0.000 0.991 27 Q HN 0.899 nan 8.270 nan 0.000 0.549 28 R N -1.551 118.999 120.500 0.083 0.000 2.687 28 R HA 0.303 4.643 4.340 -0.000 0.000 0.265 28 R C -0.986 175.198 176.300 -0.194 0.000 1.048 28 R CA -0.805 55.243 56.100 -0.086 0.000 0.884 28 R CB 0.980 31.162 30.300 -0.197 0.000 1.258 28 R HN -0.208 nan 8.270 nan 0.000 0.469 29 E N 1.267 121.297 120.200 -0.283 0.000 2.408 29 E HA 0.130 4.480 4.350 -0.000 0.000 0.259 29 E C -0.768 175.492 176.600 -0.567 0.000 1.110 29 E CA 0.160 56.422 56.400 -0.229 0.000 0.929 29 E CB 0.659 30.275 29.700 -0.141 0.000 0.971 29 E HN 0.478 nan 8.360 nan 0.000 0.438 30 W N -0.067 121.231 121.300 -0.004 0.000 3.107 30 W HA 0.244 4.903 4.660 -0.000 0.000 0.331 30 W C -1.681 174.840 176.519 0.002 0.000 1.204 30 W CA -1.589 55.755 57.345 -0.002 0.000 1.184 30 W CB 1.077 30.533 29.460 -0.007 0.000 1.421 30 W HN 0.333 nan 8.180 nan 0.000 0.544 31 P HA -0.069 nan 4.420 nan 0.000 0.237 31 P C 0.157 177.536 177.300 0.133 0.000 1.178 31 P CA 1.107 64.290 63.100 0.138 0.000 0.766 31 P CB 0.609 32.377 31.700 0.113 0.000 0.876 32 V N -3.834 116.181 119.914 0.169 0.000 3.119 32 V HA 0.554 4.674 4.120 -0.000 0.000 0.311 32 V C -0.477 175.679 176.094 0.102 0.000 1.259 32 V CA -1.505 60.861 62.300 0.109 0.000 1.067 32 V CB 1.691 33.558 31.823 0.073 0.000 1.123 32 V HN -0.202 nan 8.190 nan 0.000 0.463 33 E N 0.604 120.846 120.200 0.069 0.000 2.174 33 E HA 0.495 4.845 4.350 -0.000 0.000 0.282 33 E C -1.174 175.416 176.600 -0.017 0.000 0.992 33 E CA -0.661 55.773 56.400 0.055 0.000 0.803 33 E CB 1.302 31.055 29.700 0.089 0.000 1.090 33 E HN 0.678 nan 8.360 nan 0.000 0.396 34 L N 5.294 126.478 121.223 -0.065 0.000 2.288 34 L HA 0.275 4.614 4.340 -0.000 0.000 0.283 34 L C -0.532 176.238 176.870 -0.167 0.000 1.072 34 L CA -0.788 53.950 54.840 -0.170 0.000 0.862 34 L CB 0.745 42.653 42.059 -0.253 0.000 1.245 34 L HN 0.308 nan 8.230 nan 0.000 0.432 35 V N 4.424 124.196 119.914 -0.237 0.000 2.356 35 V HA 0.082 4.202 4.120 -0.000 0.000 0.258 35 V C 0.543 176.422 176.094 -0.359 0.000 1.065 35 V CA -0.347 61.761 62.300 -0.320 0.000 0.935 35 V CB 1.247 32.755 31.823 -0.525 0.000 1.061 35 V HN 0.396 nan 8.190 nan 0.000 0.484 36 V N 5.009 124.787 119.914 -0.228 0.000 2.389 36 V HA 0.098 4.218 4.120 -0.000 0.000 0.264 36 V C 0.586 176.590 176.094 -0.150 0.000 1.049 36 V CA -0.312 61.879 62.300 -0.183 0.000 0.932 36 V CB 1.047 32.800 31.823 -0.117 0.000 1.011 36 V HN 0.986 nan 8.190 nan 0.000 0.475 37 C N 7.042 126.237 119.300 -0.176 0.000 2.252 37 C HA 0.764 5.223 4.460 -0.000 0.000 0.342 37 C C 0.597 175.555 174.990 -0.053 0.000 1.110 37 C CA 0.283 59.229 59.018 -0.121 0.000 1.581 37 C CB -1.972 25.673 27.740 -0.159 0.000 2.087 37 C HN 1.084 nan 8.230 nan 0.000 0.500 38 A N 4.337 127.172 122.820 0.024 0.000 2.511 38 A HA 0.542 4.862 4.320 -0.000 0.000 0.293 38 A C -1.414 176.293 177.584 0.205 0.000 1.098 38 A CA -0.614 51.518 52.037 0.158 0.000 0.643 38 A CB 0.323 19.416 19.000 0.154 0.000 1.302 38 A HN 0.662 nan 8.150 nan 0.000 0.446 39 D N 0.358 120.928 120.400 0.282 0.000 2.343 39 D HA 0.534 5.174 4.640 -0.000 0.000 0.255 39 D C 1.218 177.547 176.300 0.048 0.000 1.187 39 D CA 0.653 54.723 54.000 0.116 0.000 0.875 39 D CB 1.372 42.131 40.800 -0.068 0.000 1.136 39 D HN 0.778 nan 8.370 nan 0.000 0.469 40 A N 2.933 125.776 122.820 0.038 0.000 1.908 40 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 40 A C 2.099 179.686 177.584 0.004 0.000 1.181 40 A CA 1.803 53.853 52.037 0.023 0.000 0.627 40 A CB -0.717 18.298 19.000 0.026 0.000 0.818 40 A HN 0.681 nan 8.150 nan 0.000 0.445 41 T N 0.043 114.591 114.554 -0.010 0.000 2.777 41 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 41 T C 1.841 176.523 174.700 -0.030 0.000 1.040 41 T CA 1.384 63.471 62.100 -0.021 0.000 1.141 41 T CB -0.410 68.438 68.868 -0.033 0.000 0.868 41 T HN 0.365 nan 8.240 nan 0.000 0.444 42 L N 1.103 122.299 121.223 -0.046 0.000 1.990 42 L HA -0.068 4.271 4.340 -0.000 0.000 0.213 42 L C 2.148 179.006 176.870 -0.020 0.000 1.072 42 L CA 1.739 56.548 54.840 -0.052 0.000 0.755 42 L CB -0.703 41.308 42.059 -0.080 0.000 0.889 42 L HN 0.240 nan 8.230 nan 0.000 0.432 43 L N -1.321 119.898 121.223 -0.005 0.000 2.005 43 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 43 L C 2.388 179.255 176.870 -0.005 0.000 1.072 43 L CA 1.832 56.671 54.840 -0.002 0.000 0.744 43 L CB -1.205 40.855 42.059 0.001 0.000 0.895 43 L HN 0.254 nan 8.230 nan 0.000 0.433 44 T N -0.594 113.957 114.554 -0.005 0.000 2.833 44 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 44 T C 1.650 176.345 174.700 -0.007 0.000 1.054 44 T CA 1.423 63.520 62.100 -0.004 0.000 1.135 44 T CB -0.276 68.590 68.868 -0.002 0.000 0.869 44 T HN 0.259 nan 8.240 nan 0.000 0.466 45 N N 0.567 119.260 118.700 -0.012 0.000 2.106 45 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 45 N C 1.966 177.470 175.510 -0.010 0.000 1.029 45 N CA 0.823 53.864 53.050 -0.014 0.000 0.848 45 N CB -0.154 38.319 38.487 -0.022 0.000 1.007 45 N HN 0.086 nan 8.380 nan 0.000 0.423 46 R N 0.827 121.322 120.500 -0.009 0.000 2.075 46 R HA 0.165 4.505 4.340 -0.000 0.000 0.232 46 R C 1.852 178.151 176.300 -0.002 0.000 1.126 46 R CA 1.427 57.524 56.100 -0.004 0.000 0.963 46 R CB -0.908 29.392 30.300 0.000 0.000 0.858 46 R HN 0.206 nan 8.270 nan 0.000 0.435 47 A N 0.720 123.538 122.820 -0.003 0.000 1.883 47 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 47 A C 1.484 179.067 177.584 -0.001 0.000 1.186 47 A CA 1.366 53.402 52.037 -0.002 0.000 0.624 47 A CB -1.183 17.815 19.000 -0.003 0.000 0.822 47 A HN 0.509 nan 8.150 nan 0.000 0.444 51 G N 1.312 110.113 108.800 0.002 0.000 2.337 51 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.290 51 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.290 51 G C 0.074 174.975 174.900 0.002 0.000 1.003 51 G CA 0.937 46.038 45.100 0.002 0.000 0.825 51 G HN 0.299 nan 8.290 nan 0.000 0.509 52 L N 0.719 121.944 121.223 0.003 0.000 2.334 52 L HA 0.513 4.853 4.340 -0.000 0.000 0.276 52 L C -1.816 175.056 176.870 0.004 0.000 1.014 52 L CA -2.376 52.467 54.840 0.004 0.000 0.815 52 L CB 2.310 44.372 42.059 0.005 0.000 1.268 52 L HN -0.073 nan 8.230 nan 0.000 0.428 53 P HA 0.238 nan 4.420 nan 0.000 0.287 53 P C -1.227 176.078 177.300 0.009 0.000 1.307 53 P CA -0.389 62.715 63.100 0.007 0.000 0.777 53 P CB 1.713 33.417 31.700 0.007 0.000 0.883 54 L N 4.066 125.293 121.223 0.007 0.000 2.362 54 L HA 0.577 4.917 4.340 -0.000 0.000 0.275 54 L C -0.464 176.412 176.870 0.010 0.000 0.998 54 L CA 0.018 54.862 54.840 0.008 0.000 0.820 54 L CB 2.135 44.195 42.059 0.003 0.000 1.270 54 L HN 0.245 nan 8.230 nan 0.000 0.415 55 T N 5.957 120.520 114.554 0.014 0.000 3.141 55 T HA 0.439 4.789 4.350 -0.000 0.000 0.377 55 T C -0.047 174.664 174.700 0.019 0.000 1.258 55 T CA -0.394 61.716 62.100 0.016 0.000 1.263 55 T CB -0.042 68.837 68.868 0.018 0.000 1.066 55 T HN 0.416 nan 8.240 nan 0.000 0.546 56 L N 2.965 124.198 121.223 0.018 0.000 2.483 56 L HA 0.457 4.797 4.340 -0.000 0.000 0.275 56 L C 0.916 177.804 176.870 0.030 0.000 1.220 56 L CA -0.166 54.687 54.840 0.022 0.000 0.833 56 L CB 0.329 42.400 42.059 0.020 0.000 1.102 56 L HN 0.506 nan 8.230 nan 0.000 0.490 57 R N 3.503 124.027 120.500 0.040 0.000 2.673 57 R HA 0.525 4.865 4.340 -0.000 0.000 0.281 57 R C -2.934 173.409 176.300 0.071 0.000 0.991 57 R CA -1.836 54.293 56.100 0.049 0.000 0.896 57 R CB 2.138 32.468 30.300 0.050 0.000 1.201 57 R HN 0.259 nan 8.270 nan 0.000 0.457 58 P HA -0.093 nan 4.420 nan 0.000 0.267 58 P C -1.384 176.005 177.300 0.148 0.000 1.200 58 P CA 0.015 63.171 63.100 0.094 0.000 0.772 58 P CB 0.335 32.068 31.700 0.055 0.000 0.855 59 Y N 2.107 122.430 120.300 0.039 0.000 2.454 59 Y HA 0.329 4.879 4.550 -0.000 0.000 0.345 59 Y C -0.480 175.448 175.900 0.046 0.000 0.970 59 Y CA -0.609 57.524 58.100 0.054 0.000 1.204 59 Y CB 0.391 38.899 38.460 0.080 0.000 1.122 59 Y HN 0.170 nan 8.280 nan 0.000 0.514 60 S N 9.655 125.206 115.700 -0.248 0.000 2.488 60 S HA 0.214 4.684 4.470 -0.000 0.000 0.310 60 S C -1.793 172.529 174.600 -0.464 0.000 1.093 60 S CA -1.218 56.780 58.200 -0.337 0.000 1.129 60 S CB 0.763 63.882 63.200 -0.134 0.000 0.989 60 S HN 0.630 nan 8.310 nan 0.000 0.479 61 P HA -0.086 nan 4.420 nan 0.000 0.238 61 P C 0.224 177.400 177.300 -0.207 0.000 1.175 61 P CA 0.926 63.718 63.100 -0.513 0.000 0.757 61 P CB 0.225 31.636 31.700 -0.482 0.000 0.839 62 N N -1.266 117.333 118.700 -0.168 0.000 2.612 62 N HA 0.021 4.761 4.740 -0.000 0.000 0.224 62 N C 0.844 176.319 175.510 -0.058 0.000 1.051 62 N CA 0.145 53.140 53.050 -0.092 0.000 0.889 62 N CB -0.399 38.039 38.487 -0.082 0.000 1.449 62 N HN 0.003 nan 8.380 nan 0.000 0.442 63 S N 2.874 118.537 115.700 -0.062 0.000 2.587 63 S HA 0.031 4.501 4.470 -0.000 0.000 0.257 63 S C -2.285 172.314 174.600 -0.002 0.000 1.397 63 S CA -0.220 57.964 58.200 -0.027 0.000 0.983 63 S CB -0.132 63.054 63.200 -0.023 0.000 0.885 63 S HN 0.225 nan 8.310 nan 0.000 0.556 64 P HA 0.290 nan 4.420 nan 0.000 0.280 64 P C -1.275 176.051 177.300 0.045 0.000 1.244 64 P CA -0.382 62.733 63.100 0.024 0.000 0.784 64 P CB 0.580 32.292 31.700 0.020 0.000 0.913 65 A N 4.470 127.322 122.820 0.053 0.000 2.492 65 A HA 0.134 4.454 4.320 -0.000 0.000 0.254 65 A C 0.265 177.888 177.584 0.064 0.000 1.091 65 A CA 0.010 52.091 52.037 0.073 0.000 0.768 65 A CB -0.290 18.754 19.000 0.073 0.000 1.028 65 A HN 0.549 nan 8.150 nan 0.000 0.498 66 Q N 2.949 122.792 119.800 0.071 0.000 2.363 66 Q HA 0.277 4.617 4.340 -0.000 0.000 0.265 66 Q C -2.596 173.448 176.000 0.074 0.000 1.032 66 Q CA -2.055 53.786 55.803 0.063 0.000 0.746 66 Q CB 1.522 30.294 28.738 0.056 0.000 1.237 66 Q HN 0.459 nan 8.270 nan 0.000 0.475 67 P HA -0.191 nan 4.420 nan 0.000 0.248 67 P C -0.453 176.914 177.300 0.112 0.000 1.127 67 P CA 0.462 63.620 63.100 0.098 0.000 0.801 67 P CB 0.210 31.956 31.700 0.077 0.000 0.732 68 Q N 2.829 122.716 119.800 0.145 0.000 2.586 68 Q HA -0.042 4.298 4.340 -0.000 0.000 0.312 68 Q C 0.393 176.492 176.000 0.166 0.000 1.165 68 Q CA 0.667 56.563 55.803 0.155 0.000 1.065 68 Q CB -0.757 28.088 28.738 0.177 0.000 1.054 68 Q HN 0.482 nan 8.270 nan 0.000 0.408 69 T N 0.306 114.919 114.554 0.099 0.000 2.856 69 T HA 0.554 4.904 4.350 -0.000 0.000 0.306 69 T C 0.414 175.158 174.700 0.073 0.000 1.062 69 T CA -0.502 61.637 62.100 0.065 0.000 1.083 69 T CB 0.875 69.768 68.868 0.041 0.000 0.984 69 T HN 0.670 nan 8.240 nan 0.000 0.542 70 A N 0.814 123.656 122.820 0.037 0.000 2.547 70 A HA 0.476 4.796 4.320 -0.000 0.000 0.233 70 A C 1.769 179.380 177.584 0.045 0.000 1.067 70 A CA 0.155 52.214 52.037 0.038 0.000 0.763 70 A CB -1.390 17.610 19.000 -0.000 0.000 1.007 70 A HN 2.451 nan 8.150 nan 0.000 0.506 71 G N 0.275 109.106 108.800 0.051 0.000 2.203 71 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.263 71 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.263 71 G C 0.485 175.407 174.900 0.038 0.000 1.012 71 G CA 1.632 46.754 45.100 0.038 0.000 0.749 71 G HN 2.584 nan 8.290 nan 0.000 0.512 72 T N -2.475 112.111 114.554 0.053 0.000 2.896 72 T HA 0.816 5.166 4.350 -0.000 0.000 0.297 72 T C -0.750 173.974 174.700 0.039 0.000 1.108 72 T CA -0.910 61.217 62.100 0.044 0.000 1.004 72 T CB 2.898 71.795 68.868 0.049 0.000 1.159 72 T HN 0.799 nan 8.240 nan 0.000 0.499 73 L N 0.854 122.089 121.223 0.021 0.000 2.545 73 L HA 0.498 4.838 4.340 -0.000 0.000 0.258 73 L C -0.508 176.367 176.870 0.007 0.000 0.942 73 L CA -0.984 53.853 54.840 -0.005 0.000 0.855 73 L CB 2.897 44.935 42.059 -0.034 0.000 1.374 73 L HN 0.778 nan 8.230 nan 0.000 0.411 74 T N 3.078 117.633 114.554 0.002 0.000 2.743 74 T HA 0.446 4.796 4.350 -0.000 0.000 0.293 74 T C -0.450 174.255 174.700 0.008 0.000 0.945 74 T CA -0.172 61.951 62.100 0.039 0.000 1.030 74 T CB 1.030 69.944 68.868 0.077 0.000 0.912 74 T HN 0.273 nan 8.240 nan 0.000 0.483 75 L N 5.446 126.698 121.223 0.048 0.000 2.264 75 L HA 0.484 4.824 4.340 -0.000 0.000 0.289 75 L C -0.539 176.377 176.870 0.077 0.000 1.044 75 L CA -0.673 54.188 54.840 0.035 0.000 0.807 75 L CB 0.742 42.827 42.059 0.043 0.000 1.192 75 L HN 0.433 nan 8.230 nan 0.000 0.425 76 L N 9.065 130.296 121.223 0.013 0.000 2.353 76 L HA 0.482 4.822 4.340 -0.000 0.000 0.269 76 L C -2.255 174.655 176.870 0.066 0.000 1.085 76 L CA -2.182 52.690 54.840 0.053 0.000 0.938 76 L CB 0.416 42.423 42.059 -0.087 0.000 1.312 76 L HN 0.514 nan 8.230 nan 0.000 0.429 77 P HA -0.000 nan 4.420 nan 0.000 0.260 77 P C -0.795 176.564 177.300 0.098 0.000 1.185 77 P CA 0.308 63.463 63.100 0.091 0.000 0.763 77 P CB 0.985 32.737 31.700 0.087 0.000 0.776 78 V N 3.496 123.485 119.914 0.125 0.000 2.668 78 V HA 0.483 4.603 4.120 -0.000 0.000 0.304 78 V C 0.194 176.432 176.094 0.240 0.000 1.071 78 V CA -0.994 61.401 62.300 0.159 0.000 0.894 78 V CB 2.042 33.936 31.823 0.118 0.000 1.008 78 V HN 0.685 nan 8.190 nan 0.000 0.425 79 A N 5.595 128.527 122.820 0.186 0.000 2.366 79 A HA 0.707 5.027 4.320 -0.000 0.000 0.272 79 A C -0.150 177.511 177.584 0.128 0.000 1.135 79 A CA -0.275 51.838 52.037 0.127 0.000 0.804 79 A CB 0.178 19.222 19.000 0.073 0.000 1.064 79 A HN 0.839 nan 8.150 nan 0.000 0.499 80 L N 2.394 123.563 121.223 -0.090 0.000 2.467 80 L HA 0.155 4.495 4.340 -0.000 0.000 0.270 80 L C 1.349 178.171 176.870 -0.080 0.000 1.205 80 L CA -0.552 54.118 54.840 -0.282 0.000 0.828 80 L CB 0.420 42.265 42.059 -0.356 0.000 1.101 80 L HN 0.781 nan 8.230 nan 0.000 0.479 81 R N 1.516 121.989 120.500 -0.045 0.000 2.237 81 R HA 0.353 4.693 4.340 -0.000 0.000 0.195 81 R C -0.078 176.204 176.300 -0.030 0.000 0.956 81 R CA 0.286 56.385 56.100 -0.003 0.000 1.029 81 R CB 0.125 30.454 30.300 0.048 0.000 0.972 81 R HN 0.680 nan 8.270 nan 0.000 0.493 82 A N 1.532 124.316 122.820 -0.059 0.000 2.606 82 A HA 0.596 4.916 4.320 -0.000 0.000 0.293 82 A C -2.690 174.845 177.584 -0.081 0.000 1.082 82 A CA -1.470 50.534 52.037 -0.056 0.000 0.685 82 A CB 1.703 20.680 19.000 -0.038 0.000 1.284 82 A HN -0.152 nan 8.150 nan 0.000 0.408 83 P HA 0.288 nan 4.420 nan 0.000 0.267 83 P C -0.581 176.674 177.300 -0.076 0.000 1.200 83 P CA 0.179 63.237 63.100 -0.070 0.000 0.772 83 P CB 0.717 32.388 31.700 -0.049 0.000 0.855 84 V N 3.043 122.907 119.914 -0.083 0.000 2.435 84 V HA 0.330 4.450 4.120 -0.000 0.000 0.290 84 V C 0.398 176.460 176.094 -0.054 0.000 1.030 84 V CA -0.118 62.135 62.300 -0.078 0.000 0.881 84 V CB 1.676 33.440 31.823 -0.100 0.000 0.983 84 V HN 0.569 nan 8.190 nan 0.000 0.445 85 T N 4.085 118.612 114.554 -0.045 0.000 2.864 85 T HA 0.537 4.887 4.350 -0.000 0.000 0.310 85 T C 0.259 174.943 174.700 -0.027 0.000 1.040 85 T CA -0.252 61.829 62.100 -0.032 0.000 0.977 85 T CB 1.213 70.063 68.868 -0.029 0.000 0.976 85 T HN 0.955 nan 8.240 nan 0.000 0.459 86 A N 2.121 124.930 122.820 -0.019 0.000 2.580 86 A HA 0.461 4.781 4.320 -0.000 0.000 0.244 86 A C 1.627 179.206 177.584 -0.008 0.000 1.045 86 A CA 0.814 52.846 52.037 -0.010 0.000 0.761 86 A CB -0.794 18.204 19.000 -0.002 0.000 0.962 86 A HN 1.683 nan 8.150 nan 0.000 0.512 87 G N -0.019 108.778 108.800 -0.006 0.000 2.232 87 G HA2 0.273 4.233 3.960 -0.000 0.000 0.226 87 G HA3 0.273 4.233 3.960 -0.000 0.000 0.226 87 G C 0.310 175.200 174.900 -0.017 0.000 0.996 87 G CA 0.760 45.857 45.100 -0.005 0.000 0.626 87 G HN 2.210 nan 8.290 nan 0.000 0.509 88 Q N 0.588 120.371 119.800 -0.029 0.000 2.310 88 Q HA 0.835 5.175 4.340 -0.000 0.000 0.270 88 Q C 0.285 176.246 176.000 -0.065 0.000 1.025 88 Q CA -0.507 55.270 55.803 -0.042 0.000 0.772 88 Q CB 1.200 29.917 28.738 -0.034 0.000 1.253 88 Q HN 0.856 nan 8.270 nan 0.000 0.450 89 L N 0.760 121.924 121.223 -0.098 0.000 2.472 89 L HA 0.581 4.921 4.340 -0.000 0.000 0.273 89 L C 0.709 177.520 176.870 -0.097 0.000 1.254 89 L CA 0.067 54.824 54.840 -0.139 0.000 0.823 89 L CB 0.852 42.771 42.059 -0.233 0.000 1.096 89 L HN 0.925 nan 8.230 nan 0.000 0.521 90 A N 0.307 123.069 122.820 -0.096 0.000 2.768 90 A HA 0.424 4.744 4.320 -0.000 0.000 0.299 90 A C 0.519 178.072 177.584 -0.052 0.000 1.171 90 A CA -0.251 51.749 52.037 -0.062 0.000 0.759 90 A CB 0.633 19.600 19.000 -0.054 0.000 1.267 90 A HN 0.611 nan 8.150 nan 0.000 0.421 91 V N 0.365 120.251 119.914 -0.047 0.000 2.257 91 V HA -0.325 3.795 4.120 -0.000 0.000 0.257 91 V C 1.883 177.982 176.094 0.009 0.000 1.077 91 V CA 2.530 64.813 62.300 -0.029 0.000 1.063 91 V CB -0.863 30.954 31.823 -0.011 0.000 0.664 91 V HN 0.721 nan 8.190 nan 0.000 0.450 92 E N 0.747 120.972 120.200 0.042 0.000 2.153 92 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 92 E C 2.001 178.683 176.600 0.136 0.000 0.988 92 E CA 1.516 57.989 56.400 0.121 0.000 0.811 92 E CB -0.701 29.038 29.700 0.065 0.000 0.746 92 E HN 0.848 nan 8.360 nan 0.000 0.466 93 N N 0.254 118.985 118.700 0.052 0.000 2.626 93 N HA -0.063 4.677 4.740 -0.000 0.000 0.193 93 N C 1.579 177.132 175.510 0.071 0.000 1.213 93 N CA 0.171 53.261 53.050 0.066 0.000 0.914 93 N CB 0.013 38.500 38.487 0.000 0.000 0.994 93 N HN 0.125 nan 8.380 nan 0.000 0.447 94 G N -0.164 108.623 108.800 -0.022 0.000 2.430 94 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 94 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 94 G C 1.144 175.903 174.900 -0.236 0.000 1.146 94 G CA 0.345 45.340 45.100 -0.174 0.000 0.793 94 G HN 0.465 nan 8.290 nan 0.000 0.537 95 H N -1.175 117.882 119.070 -0.021 0.000 2.457 95 H HA -0.069 4.487 4.556 -0.000 0.000 0.294 95 H C 2.077 177.411 175.328 0.009 0.000 1.064 95 H CA 1.287 57.326 56.048 -0.014 0.000 1.330 95 H CB -0.011 29.758 29.762 0.012 0.000 1.395 95 H HN 0.518 nan 8.280 nan 0.000 0.541 96 Y N 1.717 122.029 120.300 0.020 0.000 2.184 96 Y HA -0.167 4.383 4.550 -0.000 0.000 0.290 96 Y C 2.369 178.234 175.900 -0.058 0.000 1.129 96 Y CA 0.919 59.014 58.100 -0.008 0.000 1.144 96 Y CB -0.580 37.873 38.460 -0.011 0.000 0.995 96 Y HN -0.155 nan 8.280 nan 0.000 0.513 97 V N -0.240 119.515 119.914 -0.266 0.000 2.233 97 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 97 V C 2.433 178.267 176.094 -0.432 0.000 1.050 97 V CA 2.033 64.080 62.300 -0.422 0.000 1.010 97 V CB -1.111 30.536 31.823 -0.292 0.000 0.637 97 V HN 0.383 nan 8.190 nan 0.000 0.444 98 V N -0.302 119.366 119.914 -0.409 0.000 2.469 98 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 98 V C 2.425 178.392 176.094 -0.213 0.000 1.064 98 V CA 2.313 64.362 62.300 -0.419 0.000 1.066 98 V CB -0.650 30.975 31.823 -0.330 0.000 0.667 98 V HN 0.636 nan 8.190 nan 0.000 0.461 99 E N 0.259 120.358 120.200 -0.168 0.000 2.051 99 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 99 E C 2.375 178.916 176.600 -0.099 0.000 0.991 99 E CA 1.982 58.333 56.400 -0.081 0.000 0.799 99 E CB -0.144 29.519 29.700 -0.062 0.000 0.748 99 E HN 0.834 nan 8.360 nan 0.000 0.449 100 T N -0.966 113.440 114.554 -0.247 0.000 2.821 100 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 100 T C 1.983 176.664 174.700 -0.032 0.000 1.046 100 T CA 0.866 62.855 62.100 -0.184 0.000 1.139 100 T CB -0.373 68.303 68.868 -0.319 0.000 0.871 100 T HN 0.087 nan 8.240 nan 0.000 0.454 101 L N 1.143 122.362 121.223 -0.006 0.000 2.027 101 L HA 0.067 4.407 4.340 -0.000 0.000 0.206 101 L C 3.402 180.574 176.870 0.504 0.000 1.074 101 L CA 1.299 56.289 54.840 0.249 0.000 0.745 101 L CB -0.945 41.095 42.059 -0.032 0.000 0.898 101 L HN 0.368 nan 8.230 nan 0.000 0.433 102 A N 0.521 123.604 122.820 0.438 0.000 1.851 102 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 102 A C 2.352 180.088 177.584 0.254 0.000 1.195 102 A CA 2.123 54.438 52.037 0.463 0.000 0.622 102 A CB -0.629 18.589 19.000 0.362 0.000 0.831 102 A HN 0.337 nan 8.150 nan 0.000 0.444 103 R N 0.173 120.771 120.500 0.163 0.000 2.096 103 R HA -0.130 4.210 4.340 -0.000 0.000 0.240 103 R C 2.096 178.468 176.300 0.119 0.000 1.139 103 R CA 2.310 58.482 56.100 0.120 0.000 0.952 103 R CB -0.851 29.498 30.300 0.082 0.000 0.854 103 R HN 0.414 nan 8.270 nan 0.000 0.436 104 A N -0.318 122.551 122.820 0.082 0.000 1.898 104 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 104 A C 2.656 180.205 177.584 -0.058 0.000 1.181 104 A CA 1.464 53.490 52.037 -0.017 0.000 0.620 104 A CB -1.349 17.593 19.000 -0.098 0.000 0.819 104 A HN 0.644 nan 8.150 nan 0.000 0.442 105 C N -0.061 119.264 119.300 0.042 0.000 2.425 105 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 105 C C 2.121 177.056 174.990 -0.091 0.000 1.280 105 C CA 1.474 60.450 59.018 -0.069 0.000 1.744 105 C CB -1.274 26.684 27.740 0.363 0.000 1.989 105 C HN 0.618 nan 8.230 nan 0.000 0.491 106 D N 0.278 120.701 120.400 0.037 0.000 2.149 106 D HA 0.013 4.653 4.640 -0.000 0.000 0.201 106 D C 2.367 178.671 176.300 0.007 0.000 0.972 106 D CA 1.540 55.562 54.000 0.036 0.000 0.835 106 D CB -0.809 40.034 40.800 0.071 0.000 0.966 106 D HN 0.657 nan 8.370 nan 0.000 0.476 107 G N 0.796 109.639 108.800 0.070 0.000 2.459 107 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 107 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 107 G C 1.895 176.755 174.900 -0.066 0.000 1.183 107 G CA 1.013 46.156 45.100 0.071 0.000 0.776 107 G HN 0.312 nan 8.290 nan 0.000 0.552 108 C N 0.268 119.535 119.300 -0.054 0.000 2.403 108 C HA 0.046 4.506 4.460 -0.000 0.000 0.282 108 C C 2.882 177.776 174.990 -0.160 0.000 1.297 108 C CA 0.612 59.480 59.018 -0.251 0.000 1.785 108 C CB -1.079 26.101 27.740 -0.934 0.000 1.963 108 C HN 0.414 nan 8.230 nan 0.000 0.507 109 L N 0.569 121.727 121.223 -0.109 0.000 2.127 109 L HA -0.002 4.338 4.340 -0.000 0.000 0.203 109 L C 2.028 178.892 176.870 -0.011 0.000 1.080 109 L CA 0.970 55.819 54.840 0.015 0.000 0.768 109 L CB -0.649 41.444 42.059 0.056 0.000 0.924 109 L HN 0.307 nan 8.230 nan 0.000 0.444 110 N N 0.637 119.308 118.700 -0.047 0.000 2.609 110 N HA -0.084 4.656 4.740 -0.000 0.000 0.190 110 N C 1.467 176.928 175.510 -0.082 0.000 1.157 110 N CA 1.163 54.178 53.050 -0.057 0.000 0.918 110 N CB 0.150 38.593 38.487 -0.073 0.000 0.978 110 N HN 0.491 nan 8.380 nan 0.000 0.448 111 G N 0.660 109.404 108.800 -0.092 0.000 2.176 111 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.253 111 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.253 111 G C 0.890 175.686 174.900 -0.174 0.000 0.979 111 G CA 0.463 45.509 45.100 -0.090 0.000 0.641 111 G HN 0.407 nan 8.290 nan 0.000 0.530 112 E N -0.853 119.152 120.200 -0.324 0.000 2.038 112 E HA 0.021 4.371 4.350 -0.000 0.000 0.195 112 E C 0.316 176.466 176.600 -0.750 0.000 1.000 112 E CA 1.061 57.081 56.400 -0.632 0.000 0.803 112 E CB -0.013 29.039 29.700 -1.079 0.000 0.750 112 E HN 0.536 nan 8.360 nan 0.000 0.448 113 F N -1.416 118.491 119.950 -0.072 0.000 2.480 113 F HA 0.413 4.940 4.527 -0.000 0.000 0.329 113 F C 0.792 176.540 175.800 -0.087 0.000 1.091 113 F CA -0.671 57.267 58.000 -0.102 0.000 0.972 113 F CB 1.354 40.247 39.000 -0.179 0.000 1.150 113 F HN -0.166 nan 8.300 nan 0.000 0.467 114 A N 1.715 124.611 122.820 0.126 0.000 2.021 114 A HA 0.619 4.939 4.320 -0.000 0.000 0.216 114 A C 0.732 178.357 177.584 0.067 0.000 1.163 114 A CA 1.106 53.185 52.037 0.070 0.000 0.676 114 A CB -0.250 18.782 19.000 0.053 0.000 0.818 114 A HN 0.884 nan 8.150 nan 0.000 0.453 115 A N -1.511 121.337 122.820 0.047 0.000 2.604 115 A HA 0.586 4.906 4.320 -0.000 0.000 0.295 115 A C -1.678 175.870 177.584 -0.060 0.000 1.067 115 A CA -0.462 51.591 52.037 0.027 0.000 0.683 115 A CB 0.754 19.757 19.000 0.006 0.000 1.281 115 A HN 0.907 nan 8.150 nan 0.000 0.407 116 L N 1.782 122.968 121.223 -0.061 0.000 2.325 116 L HA 0.831 5.170 4.340 -0.000 0.000 0.281 116 L C -1.611 175.185 176.870 -0.123 0.000 1.004 116 L CA -0.482 54.256 54.840 -0.170 0.000 0.823 116 L CB 0.917 42.797 42.059 -0.298 0.000 1.236 116 L HN 0.499 nan 8.230 nan 0.000 0.415 117 I N 4.048 124.546 120.570 -0.119 0.000 2.378 117 I HA 0.587 4.757 4.170 -0.000 0.000 0.291 117 I C 0.359 176.440 176.117 -0.061 0.000 0.992 117 I CA -0.087 61.170 61.300 -0.072 0.000 1.154 117 I CB 2.002 40.007 38.000 0.009 0.000 1.315 117 I HN 0.747 nan 8.210 nan 0.000 0.448 118 T N 1.811 116.276 114.554 -0.148 0.000 2.918 118 T HA 0.867 5.217 4.350 -0.000 0.000 0.286 118 T C 0.151 174.703 174.700 -0.248 0.000 1.026 118 T CA -0.840 61.181 62.100 -0.131 0.000 1.031 118 T CB 1.683 70.367 68.868 -0.306 0.000 1.046 118 T HN 0.697 nan 8.240 nan 0.000 0.479 119 G N 1.232 110.029 108.800 -0.005 0.000 2.511 119 G HA2 0.680 4.640 3.960 -0.000 0.000 0.316 119 G HA3 0.680 4.640 3.960 -0.000 0.000 0.316 119 G C -2.687 172.237 174.900 0.041 0.000 1.210 119 G CA -2.056 43.010 45.100 -0.055 0.000 0.969 119 G HN 0.728 nan 8.290 nan 0.000 0.492 120 P HA 0.193 nan 4.420 nan 0.000 0.271 120 P C -0.095 177.213 177.300 0.012 0.000 1.226 120 P CA 0.104 63.196 63.100 -0.014 0.000 0.765 120 P CB 1.162 32.846 31.700 -0.026 0.000 0.835 121 V N 1.418 121.283 119.914 -0.081 0.000 2.667 121 V HA 0.473 4.593 4.120 -0.000 0.000 0.308 121 V C -0.141 175.902 176.094 -0.085 0.000 1.048 121 V CA -0.791 61.413 62.300 -0.159 0.000 0.928 121 V CB 1.762 33.315 31.823 -0.451 0.000 1.004 121 V HN 0.609 nan 8.190 nan 0.000 0.444 122 H N 3.163 122.145 119.070 -0.146 0.000 2.556 122 H HA 0.468 5.024 4.556 -0.000 0.000 0.310 122 H C 0.480 175.734 175.328 -0.125 0.000 1.057 122 H CA -0.233 55.756 56.048 -0.097 0.000 1.264 122 H CB 1.748 31.468 29.762 -0.069 0.000 1.404 122 H HN 0.865 nan 8.280 nan 0.000 0.462 123 K N 2.898 123.222 120.400 -0.127 0.000 2.001 123 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 123 K C 2.090 178.742 176.600 0.087 0.000 1.048 123 K CA 1.035 57.343 56.287 0.035 0.000 0.932 123 K CB -0.156 32.376 32.500 0.053 0.000 0.715 123 K HN 0.740 nan 8.250 nan 0.000 0.437 124 G N 1.601 110.437 108.800 0.061 0.000 2.649 124 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.220 124 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.220 124 G C 1.582 176.587 174.900 0.175 0.000 1.189 124 G CA 1.312 46.529 45.100 0.194 0.000 0.777 124 G HN 0.216 nan 8.290 nan 0.000 0.602 125 V N 1.007 121.056 119.914 0.226 0.000 2.332 125 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 125 V C 2.836 178.895 176.094 -0.059 0.000 1.055 125 V CA 1.947 64.234 62.300 -0.021 0.000 1.038 125 V CB -0.293 31.415 31.823 -0.192 0.000 0.651 125 V HN 0.493 nan 8.190 nan 0.000 0.450 126 I N 0.354 120.874 120.570 -0.084 0.000 2.163 126 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 126 I C 2.357 178.390 176.117 -0.139 0.000 1.085 126 I CA 1.902 63.072 61.300 -0.217 0.000 1.347 126 I CB -0.633 37.114 38.000 -0.423 0.000 1.044 126 I HN 0.417 nan 8.210 nan 0.000 0.408 127 N N 0.866 119.541 118.700 -0.041 0.000 2.084 127 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 127 N C 1.413 176.914 175.510 -0.016 0.000 1.030 127 N CA 1.504 54.550 53.050 -0.006 0.000 0.849 127 N CB -0.606 37.899 38.487 0.030 0.000 1.012 127 N HN 0.307 nan 8.380 nan 0.000 0.423 128 D N 1.076 121.471 120.400 -0.009 0.000 2.228 128 D HA -0.103 4.537 4.640 -0.000 0.000 0.203 128 D C 1.410 177.704 176.300 -0.011 0.000 0.988 128 D CA 0.788 54.785 54.000 -0.005 0.000 0.864 128 D CB -0.209 40.588 40.800 -0.005 0.000 0.928 128 D HN 0.299 nan 8.370 nan 0.000 0.469 129 A N -0.567 122.222 122.820 -0.051 0.000 2.238 129 A HA 0.416 4.735 4.320 -0.000 0.000 0.208 129 A C 1.607 179.185 177.584 -0.011 0.000 1.177 129 A CA 0.919 52.927 52.037 -0.048 0.000 0.804 129 A CB -0.149 18.713 19.000 -0.230 0.000 0.823 129 A HN 0.240 nan 8.150 nan 0.000 0.482 130 G N -1.151 107.639 108.800 -0.017 0.000 2.165 130 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.226 130 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.226 130 G C -0.378 174.521 174.900 -0.002 0.000 1.035 130 G CA 0.186 45.298 45.100 0.020 0.000 0.744 130 G HN 0.365 nan 8.290 nan 0.000 0.501 131 I N 0.580 121.118 120.570 -0.053 0.000 2.447 131 I HA 0.447 4.617 4.170 -0.000 0.000 0.287 131 I C -2.321 173.814 176.117 0.030 0.000 1.023 131 I CA -2.911 58.366 61.300 -0.038 0.000 1.083 131 I CB 2.216 40.126 38.000 -0.152 0.000 1.245 131 I HN -0.171 nan 8.210 nan 0.000 0.434 132 P HA 0.195 nan 4.420 nan 0.000 0.270 132 P C -1.096 176.323 177.300 0.198 0.000 1.242 132 P CA 0.169 63.329 63.100 0.100 0.000 0.768 132 P CB 0.070 31.817 31.700 0.078 0.000 0.820 133 F N 2.961 122.885 119.950 -0.043 0.000 2.617 133 F HA 0.258 4.785 4.527 -0.000 0.000 0.325 133 F C 0.895 176.657 175.800 -0.064 0.000 1.179 133 F CA -0.291 57.672 58.000 -0.063 0.000 0.965 133 F CB 1.476 40.400 39.000 -0.126 0.000 1.232 133 F HN 0.185 nan 8.300 nan 0.000 0.461 134 T N 0.776 115.049 114.554 -0.468 0.000 3.023 134 T HA 0.646 4.996 4.350 -0.000 0.000 0.249 134 T C 0.731 175.121 174.700 -0.516 0.000 1.050 134 T CA 0.295 62.184 62.100 -0.351 0.000 1.088 134 T CB 0.326 69.064 68.868 -0.216 0.000 0.946 134 T HN 0.966 nan 8.240 nan 0.000 0.480 135 G N -0.893 107.283 108.800 -1.039 0.000 2.321 135 G HA2 0.295 4.255 3.960 -0.000 0.000 0.298 135 G HA3 0.295 4.255 3.960 -0.000 0.000 0.298 135 G C -0.347 174.114 174.900 -0.731 0.000 1.385 135 G CA -0.490 44.141 45.100 -0.781 0.000 0.856 135 G HN 0.152 nan 8.290 nan 0.000 0.584 136 H N -0.661 118.273 119.070 -0.227 0.000 2.267 136 H HA -0.098 4.458 4.556 -0.000 0.000 0.297 136 H C 2.925 178.184 175.328 -0.115 0.000 1.080 136 H CA 2.416 58.426 56.048 -0.063 0.000 1.278 136 H CB 0.235 30.072 29.762 0.126 0.000 1.365 136 H HN 0.499 nan 8.280 nan 0.000 0.489 137 T N 0.549 115.202 114.554 0.166 0.000 2.597 137 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 137 T C 1.769 176.505 174.700 0.059 0.000 1.053 137 T CA 1.927 64.120 62.100 0.156 0.000 1.165 137 T CB -0.347 68.594 68.868 0.123 0.000 0.863 137 T HN 0.382 nan 8.240 nan 0.000 0.427 138 E N 0.597 120.777 120.200 -0.033 0.000 2.097 138 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 138 E C 1.711 178.266 176.600 -0.075 0.000 1.000 138 E CA 0.908 57.268 56.400 -0.067 0.000 0.804 138 E CB -0.561 29.061 29.700 -0.130 0.000 0.740 138 E HN 0.503 nan 8.360 nan 0.000 0.454 139 F N 0.128 119.890 119.950 -0.312 0.000 2.091 139 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 139 F C 1.574 177.266 175.800 -0.181 0.000 1.103 139 F CA 1.390 59.216 58.000 -0.290 0.000 1.228 139 F CB -0.190 38.590 39.000 -0.365 0.000 0.984 139 F HN -0.018 nan 8.300 nan 0.000 0.477 140 F N 0.378 120.339 119.950 0.019 0.000 2.456 140 F HA 0.029 4.556 4.527 -0.000 0.000 0.298 140 F C 2.427 178.176 175.800 -0.084 0.000 1.104 140 F CA 0.946 58.917 58.000 -0.049 0.000 1.435 140 F CB -1.179 37.908 39.000 0.145 0.000 1.078 140 F HN 0.104 nan 8.300 nan 0.000 0.546 141 E N 0.446 120.685 120.200 0.065 0.000 2.106 141 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 141 E C 2.198 178.785 176.600 -0.022 0.000 0.984 141 E CA 1.124 57.532 56.400 0.014 0.000 0.806 141 E CB 0.003 29.706 29.700 0.004 0.000 0.750 141 E HN 0.507 nan 8.360 nan 0.000 0.458 142 E N 0.242 120.401 120.200 -0.067 0.000 2.060 142 E HA -0.183 4.167 4.350 -0.000 0.000 0.189 142 E C 2.246 178.792 176.600 -0.090 0.000 0.974 142 E CA 0.448 56.804 56.400 -0.073 0.000 0.808 142 E CB 0.001 29.654 29.700 -0.079 0.000 0.768 142 E HN -0.021 nan 8.360 nan 0.000 0.453 143 R N 0.581 120.967 120.500 -0.190 0.000 2.096 143 R HA -0.093 4.247 4.340 -0.000 0.000 0.240 143 R C 2.226 178.521 176.300 -0.009 0.000 1.139 143 R CA 2.181 58.189 56.100 -0.153 0.000 0.952 143 R CB -0.418 29.712 30.300 -0.283 0.000 0.854 143 R HN 0.018 nan 8.270 nan 0.000 0.436 144 S N 0.387 116.113 115.700 0.043 0.000 2.515 144 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 144 S C 0.296 174.913 174.600 0.028 0.000 0.987 144 S CA 0.785 59.031 58.200 0.077 0.000 0.936 144 S CB -0.019 63.221 63.200 0.068 0.000 0.766 144 S HN 0.430 nan 8.310 nan 0.000 0.528 145 Q N -0.832 118.971 119.800 0.004 0.000 2.393 145 Q HA -0.234 4.106 4.340 -0.000 0.000 0.235 145 Q C 0.328 176.326 176.000 -0.004 0.000 0.823 145 Q CA 0.402 56.204 55.803 -0.001 0.000 1.284 145 Q CB -2.108 26.633 28.738 0.006 0.000 1.669 145 Q HN 0.656 nan 8.270 nan 0.000 0.597 146 A N 0.925 123.741 122.820 -0.008 0.000 2.561 146 A HA 0.028 4.348 4.320 -0.000 0.000 0.234 146 A C 1.079 178.654 177.584 -0.016 0.000 1.055 146 A CA 1.010 53.035 52.037 -0.019 0.000 0.756 146 A CB 0.400 19.377 19.000 -0.038 0.000 0.986 146 A HN 0.354 nan 8.150 nan 0.000 0.505 147 K N 0.371 120.761 120.400 -0.016 0.000 2.116 147 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 147 K C 0.476 177.070 176.600 -0.010 0.000 1.052 147 K CA 1.635 57.914 56.287 -0.012 0.000 0.952 147 K CB -0.037 32.456 32.500 -0.013 0.000 0.729 147 K HN 0.681 nan 8.250 nan 0.000 0.446 148 K N 0.159 120.552 120.400 -0.013 0.000 2.557 148 K HA 0.223 4.543 4.320 -0.000 0.000 0.257 148 K C -1.583 175.010 176.600 -0.011 0.000 0.933 148 K CA -0.823 55.459 56.287 -0.007 0.000 0.820 148 K CB 2.060 34.559 32.500 -0.001 0.000 1.330 148 K HN -0.048 nan 8.250 nan 0.000 0.432 149 V N 0.235 120.146 119.914 -0.005 0.000 2.962 149 V HA 0.877 4.997 4.120 -0.000 0.000 0.313 149 V C -0.899 175.199 176.094 0.005 0.000 1.099 149 V CA -0.694 61.603 62.300 -0.005 0.000 0.971 149 V CB 1.707 33.527 31.823 -0.006 0.000 1.028 149 V HN 0.519 nan 8.190 nan 0.000 0.430 154 A N 2.794 125.636 122.820 0.037 0.000 2.527 154 A HA 0.995 5.315 4.320 -0.000 0.000 0.293 154 A C -0.044 177.573 177.584 0.056 0.000 1.117 154 A CA 0.384 52.447 52.037 0.043 0.000 0.723 154 A CB 2.080 21.112 19.000 0.054 0.000 1.313 154 A HN 0.817 nan 8.150 nan 0.000 0.411 155 T N -1.941 112.645 114.554 0.053 0.000 2.538 155 T HA 0.481 4.831 4.350 -0.000 0.000 0.216 155 T C 1.160 175.895 174.700 0.059 0.000 0.763 155 T CA 0.476 62.609 62.100 0.056 0.000 1.313 155 T CB -0.601 68.294 68.868 0.046 0.000 1.592 155 T HN 0.662 nan 8.240 nan 0.000 0.466 156 E N 2.003 122.233 120.200 0.050 0.000 2.002 156 E HA -0.027 4.323 4.350 -0.000 0.000 0.213 156 E C 1.889 178.517 176.600 0.046 0.000 1.024 156 E CA 2.416 58.844 56.400 0.048 0.000 0.876 156 E CB -1.169 28.555 29.700 0.039 0.000 0.799 156 E HN 0.891 nan 8.360 nan 0.000 0.497 157 E N 0.073 120.294 120.200 0.035 0.000 2.572 157 E HA 0.339 4.689 4.350 -0.000 0.000 0.220 157 E C 0.361 176.966 176.600 0.008 0.000 0.945 157 E CA 0.160 56.572 56.400 0.021 0.000 1.070 157 E CB 0.031 29.741 29.700 0.017 0.000 1.090 157 E HN 0.200 nan 8.360 nan 0.000 0.506 158 L N 2.419 123.657 121.223 0.025 0.000 2.261 158 L HA 0.464 4.803 4.340 -0.000 0.000 0.289 158 L C -0.327 176.551 176.870 0.013 0.000 1.059 158 L CA -0.483 54.375 54.840 0.030 0.000 0.816 158 L CB 0.850 42.950 42.059 0.069 0.000 1.191 158 L HN 0.131 nan 8.230 nan 0.000 0.431 159 R N 4.523 125.006 120.500 -0.027 0.000 2.393 159 R HA 0.635 4.975 4.340 -0.000 0.000 0.315 159 R C -1.335 174.941 176.300 -0.041 0.000 0.952 159 R CA -0.864 55.201 56.100 -0.059 0.000 0.842 159 R CB 1.946 32.141 30.300 -0.174 0.000 1.163 159 R HN 0.380 nan 8.270 nan 0.000 0.450 160 V N 2.504 122.411 119.914 -0.011 0.000 2.384 160 V HA 0.571 4.690 4.120 -0.000 0.000 0.287 160 V C -0.006 176.069 176.094 -0.031 0.000 1.020 160 V CA -0.714 61.589 62.300 0.005 0.000 0.850 160 V CB 1.525 33.376 31.823 0.047 0.000 0.987 160 V HN 0.912 nan 8.190 nan 0.000 0.436 161 A N 5.918 128.713 122.820 -0.041 0.000 2.320 161 A HA 0.930 5.250 4.320 -0.000 0.000 0.334 161 A C -0.831 176.727 177.584 -0.044 0.000 1.147 161 A CA -0.640 51.371 52.037 -0.043 0.000 0.820 161 A CB 0.996 19.970 19.000 -0.044 0.000 1.218 161 A HN 0.795 nan 8.150 nan 0.000 0.482 162 L N 1.802 122.998 121.223 -0.044 0.000 2.305 162 L HA 0.474 4.814 4.340 -0.000 0.000 0.284 162 L C 1.228 178.090 176.870 -0.014 0.000 1.013 162 L CA -0.617 54.197 54.840 -0.043 0.000 0.819 162 L CB 1.788 43.803 42.059 -0.072 0.000 1.227 162 L HN 0.897 nan 8.230 nan 0.000 0.417 163 A N 2.115 124.937 122.820 0.005 0.000 2.066 163 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 163 A C 0.953 178.556 177.584 0.032 0.000 1.157 163 A CA 1.385 53.434 52.037 0.020 0.000 0.670 163 A CB -0.308 18.711 19.000 0.031 0.000 0.804 163 A HN 0.728 nan 8.150 nan 0.000 0.453 164 T N -3.850 110.731 114.554 0.046 0.000 2.909 164 T HA 0.541 4.891 4.350 -0.000 0.000 0.299 164 T C 0.114 174.833 174.700 0.032 0.000 1.073 164 T CA 0.030 62.159 62.100 0.048 0.000 0.999 164 T CB 1.675 70.587 68.868 0.075 0.000 1.098 164 T HN 0.375 nan 8.240 nan 0.000 0.477 165 T N -0.630 113.925 114.554 0.002 0.000 2.983 165 T HA 0.292 4.642 4.350 -0.000 0.000 0.225 165 T C 0.271 174.916 174.700 -0.092 0.000 0.929 165 T CA -0.347 61.706 62.100 -0.078 0.000 1.413 165 T CB -0.739 68.082 68.868 -0.079 0.000 2.852 165 T HN 0.749 nan 8.240 nan 0.000 0.430 166 H N 1.206 120.315 119.070 0.065 0.000 3.198 166 H HA 0.529 5.085 4.556 -0.000 0.000 0.255 166 H C -0.571 174.743 175.328 -0.024 0.000 1.729 166 H CA -0.270 55.770 56.048 -0.013 0.000 1.495 166 H CB -0.974 28.765 29.762 -0.039 0.000 1.807 166 H HN 0.200 nan 8.280 nan 0.000 0.554 167 L N 2.625 123.883 121.223 0.059 0.000 2.341 167 L HA 0.486 4.826 4.340 -0.000 0.000 0.267 167 L C -2.005 174.868 176.870 0.005 0.000 1.009 167 L CA -2.436 52.420 54.840 0.028 0.000 0.819 167 L CB 1.740 43.810 42.059 0.018 0.000 1.323 167 L HN 0.312 nan 8.230 nan 0.000 0.425 168 P HA 0.081 nan 4.420 nan 0.000 0.271 168 P C 0.485 177.761 177.300 -0.039 0.000 1.218 168 P CA -0.522 62.564 63.100 -0.023 0.000 0.780 168 P CB 0.781 32.467 31.700 -0.024 0.000 0.901 169 L N 3.136 124.327 121.223 -0.052 0.000 2.129 169 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 169 L C 2.265 179.065 176.870 -0.117 0.000 1.087 169 L CA 1.788 56.567 54.840 -0.102 0.000 0.757 169 L CB -0.616 41.387 42.059 -0.094 0.000 0.896 169 L HN 0.365 nan 8.230 nan 0.000 0.434 170 R N -1.439 119.016 120.500 -0.076 0.000 2.148 170 R HA -0.085 4.255 4.340 -0.000 0.000 0.227 170 R C 0.817 177.080 176.300 -0.061 0.000 1.103 170 R CA 1.467 57.527 56.100 -0.066 0.000 0.983 170 R CB -0.747 29.526 30.300 -0.045 0.000 0.874 170 R HN 0.355 nan 8.270 nan 0.000 0.451 171 D N 0.827 121.195 120.400 -0.053 0.000 2.339 171 D HA 0.114 4.754 4.640 -0.000 0.000 0.217 171 D C 1.761 178.035 176.300 -0.044 0.000 1.050 171 D CA 0.190 54.167 54.000 -0.040 0.000 0.856 171 D CB 0.133 40.919 40.800 -0.024 0.000 0.922 171 D HN 0.311 nan 8.370 nan 0.000 0.518 172 I N 1.565 122.090 120.570 -0.075 0.000 2.110 172 I HA -0.252 3.917 4.170 -0.000 0.000 0.236 172 I C 2.634 178.716 176.117 -0.057 0.000 1.068 172 I CA 1.079 62.333 61.300 -0.077 0.000 1.333 172 I CB -0.417 37.475 38.000 -0.180 0.000 1.054 172 I HN -0.056 nan 8.210 nan 0.000 0.402 173 A N 0.777 123.550 122.820 -0.078 0.000 1.915 173 A HA -0.349 3.971 4.320 -0.000 0.000 0.220 173 A C 1.920 179.489 177.584 -0.024 0.000 1.198 173 A CA 2.777 54.786 52.037 -0.047 0.000 0.647 173 A CB -0.998 17.971 19.000 -0.051 0.000 0.825 173 A HN 0.431 nan 8.150 nan 0.000 0.456 174 D N -0.594 119.791 120.400 -0.025 0.000 2.097 174 D HA 0.019 4.659 4.640 -0.000 0.000 0.195 174 D C 2.243 178.539 176.300 -0.007 0.000 0.989 174 D CA 1.589 55.580 54.000 -0.015 0.000 0.827 174 D CB -0.372 40.419 40.800 -0.016 0.000 0.966 174 D HN 0.445 nan 8.370 nan 0.000 0.456 175 A N 0.125 122.941 122.820 -0.007 0.000 2.024 175 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 175 A C 1.033 178.623 177.584 0.010 0.000 1.164 175 A CA 0.590 52.629 52.037 0.002 0.000 0.643 175 A CB -0.465 18.538 19.000 0.005 0.000 0.806 175 A HN 0.163 nan 8.150 nan 0.000 0.451 176 I N 2.219 122.795 120.570 0.011 0.000 2.278 176 I HA 0.100 4.270 4.170 -0.000 0.000 0.300 176 I C 0.826 176.953 176.117 0.017 0.000 1.174 176 I CA 0.445 61.757 61.300 0.020 0.000 1.347 176 I CB -0.209 37.807 38.000 0.027 0.000 1.473 176 I HN 0.279 nan 8.210 nan 0.000 0.595 177 T N 4.044 118.608 114.554 0.018 0.000 2.925 177 T HA 0.470 4.820 4.350 -0.000 0.000 0.285 177 T C -1.652 173.064 174.700 0.027 0.000 1.021 177 T CA -1.953 60.157 62.100 0.017 0.000 1.042 177 T CB 1.817 70.692 68.868 0.011 0.000 1.037 177 T HN 0.157 nan 8.240 nan 0.000 0.481 178 P HA -0.223 nan 4.420 nan 0.000 0.215 178 P C 1.704 179.044 177.300 0.066 0.000 1.163 178 P CA 1.968 65.096 63.100 0.047 0.000 0.894 178 P CB -0.445 31.275 31.700 0.033 0.000 0.791 179 A N -0.193 122.648 122.820 0.035 0.000 1.948 179 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 179 A C 2.420 180.040 177.584 0.059 0.000 1.177 179 A CA 1.870 53.926 52.037 0.032 0.000 0.636 179 A CB -1.726 17.274 19.000 -0.000 0.000 0.815 179 A HN 0.236 nan 8.150 nan 0.000 0.449 180 L N -0.959 120.291 121.223 0.044 0.000 2.005 180 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 180 L C 2.493 179.393 176.870 0.050 0.000 1.072 180 L CA 1.431 56.295 54.840 0.040 0.000 0.744 180 L CB -0.231 41.845 42.059 0.028 0.000 0.895 180 L HN 0.441 nan 8.230 nan 0.000 0.433 181 L N -0.732 120.523 121.223 0.053 0.000 2.012 181 L HA -0.307 4.033 4.340 -0.000 0.000 0.210 181 L C 2.776 179.672 176.870 0.043 0.000 1.073 181 L CA 1.578 56.442 54.840 0.041 0.000 0.748 181 L CB -0.781 41.300 42.059 0.036 0.000 0.891 181 L HN 0.494 nan 8.230 nan 0.000 0.431 182 H N -0.120 118.949 119.070 -0.003 0.000 2.352 182 H HA -0.250 4.306 4.556 -0.000 0.000 0.299 182 H C 2.133 177.457 175.328 -0.007 0.000 1.097 182 H CA 2.249 58.292 56.048 -0.007 0.000 1.311 182 H CB 0.240 29.995 29.762 -0.011 0.000 1.377 182 H HN 0.461 nan 8.280 nan 0.000 0.504 183 E N -0.114 120.172 120.200 0.142 0.000 2.047 183 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 183 E C 2.458 179.079 176.600 0.035 0.000 0.987 183 E CA 1.077 57.527 56.400 0.084 0.000 0.799 183 E CB 0.137 29.872 29.700 0.058 0.000 0.752 183 E HN 0.185 nan 8.360 nan 0.000 0.449 184 V N 1.517 121.447 119.914 0.026 0.000 2.255 184 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 184 V C 2.439 178.537 176.094 0.006 0.000 1.051 184 V CA 1.918 64.227 62.300 0.014 0.000 1.018 184 V CB -0.428 31.402 31.823 0.012 0.000 0.641 184 V HN 0.365 nan 8.190 nan 0.000 0.445 185 I N 0.201 120.761 120.570 -0.017 0.000 2.226 185 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 185 I C 2.701 178.821 176.117 0.004 0.000 1.100 185 I CA 1.403 62.690 61.300 -0.022 0.000 1.374 185 I CB -0.694 37.263 38.000 -0.072 0.000 1.057 185 I HN 0.307 nan 8.210 nan 0.000 0.413 186 A N 1.404 124.203 122.820 -0.034 0.000 1.892 186 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 186 A C 2.289 179.924 177.584 0.085 0.000 1.188 186 A CA 1.852 53.888 52.037 -0.001 0.000 0.631 186 A CB -0.960 18.032 19.000 -0.013 0.000 0.822 186 A HN 0.396 nan 8.150 nan 0.000 0.447 187 I N -0.919 119.688 120.570 0.062 0.000 2.179 187 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 187 I C 2.448 178.641 176.117 0.126 0.000 1.088 187 I CA 1.324 62.677 61.300 0.089 0.000 1.357 187 I CB -0.380 37.648 38.000 0.047 0.000 1.051 187 I HN 0.451 nan 8.210 nan 0.000 0.409 188 L N 0.593 121.866 121.223 0.083 0.000 1.955 188 L HA -0.305 4.035 4.340 -0.000 0.000 0.213 188 L C 2.713 179.628 176.870 0.075 0.000 1.072 188 L CA 2.146 57.019 54.840 0.055 0.000 0.755 188 L CB -1.272 40.796 42.059 0.014 0.000 0.888 188 L HN 0.296 nan 8.230 nan 0.000 0.432 189 H N -1.382 117.694 119.070 0.010 0.000 2.357 189 H HA -0.283 4.273 4.556 -0.000 0.000 0.296 189 H C 2.297 177.654 175.328 0.047 0.000 1.108 189 H CA 2.411 58.465 56.048 0.010 0.000 1.273 189 H CB -0.226 29.536 29.762 0.001 0.000 1.367 189 H HN 0.718 nan 8.280 nan 0.000 0.498 190 H N 0.139 119.336 119.070 0.212 0.000 2.321 190 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 190 H C 1.796 177.181 175.328 0.095 0.000 1.087 190 H CA 2.179 58.323 56.048 0.161 0.000 1.319 190 H CB -0.112 29.713 29.762 0.105 0.000 1.379 190 H HN 0.311 nan 8.280 nan 0.000 0.501 191 D N -0.282 120.176 120.400 0.096 0.000 2.144 191 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 191 D C 2.349 178.760 176.300 0.185 0.000 0.978 191 D CA 0.757 54.816 54.000 0.098 0.000 0.833 191 D CB -0.202 40.710 40.800 0.187 0.000 0.961 191 D HN 0.370 nan 8.370 nan 0.000 0.470 192 L N 0.042 121.312 121.223 0.078 0.000 2.127 192 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 192 L C 2.481 179.362 176.870 0.019 0.000 1.089 192 L CA 1.019 55.861 54.840 0.003 0.000 0.757 192 L CB -0.160 41.753 42.059 -0.244 0.000 0.899 192 L HN -0.010 nan 8.230 nan 0.000 0.434 193 R N 0.068 120.511 120.500 -0.094 0.000 2.048 193 R HA -0.062 4.278 4.340 -0.000 0.000 0.224 193 R C 1.092 177.349 176.300 -0.073 0.000 1.163 193 R CA 1.397 57.439 56.100 -0.097 0.000 0.956 193 R CB -0.079 30.150 30.300 -0.118 0.000 0.849 193 R HN 0.290 nan 8.270 nan 0.000 0.435 194 T N -0.809 113.645 114.554 -0.166 0.000 3.766 194 T HA 0.372 4.722 4.350 -0.000 0.000 0.327 194 T C 0.207 174.844 174.700 -0.106 0.000 1.595 194 T CA -0.437 61.563 62.100 -0.166 0.000 1.204 194 T CB 0.656 69.332 68.868 -0.320 0.000 1.245 194 T HN 0.344 nan 8.240 nan 0.000 0.875 195 K N -0.419 119.943 120.400 -0.063 0.000 1.335 195 K HA 0.035 4.355 4.320 -0.000 0.000 0.085 195 K C 0.195 176.646 176.600 -0.248 0.000 2.442 195 K CA 0.023 56.227 56.287 -0.139 0.000 1.048 195 K CB -0.421 32.001 32.500 -0.131 0.000 2.722 195 K HN 0.334 nan 8.250 nan 0.000 0.345 196 F N 1.203 121.119 119.950 -0.057 0.000 2.746 196 F HA 0.237 4.764 4.527 -0.000 0.000 0.297 196 F C 1.283 177.056 175.800 -0.045 0.000 1.113 196 F CA 0.990 58.963 58.000 -0.045 0.000 1.367 196 F CB 1.429 40.397 39.000 -0.053 0.000 1.111 196 F HN 0.325 nan 8.300 nan 0.000 0.590 197 G N 1.768 110.618 108.800 0.083 0.000 2.198 197 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.260 197 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.260 197 G C 0.171 175.090 174.900 0.032 0.000 1.025 197 G CA -0.065 45.055 45.100 0.034 0.000 0.769 197 G HN 0.320 nan 8.290 nan 0.000 0.507 198 I N 0.454 121.043 120.570 0.031 0.000 2.371 198 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 198 I C 1.693 177.789 176.117 -0.035 0.000 1.028 198 I CA -0.121 61.173 61.300 -0.010 0.000 1.345 198 I CB 1.314 39.287 38.000 -0.045 0.000 1.407 198 I HN 0.162 nan 8.210 nan 0.000 0.501 199 A N 5.914 128.721 122.820 -0.021 0.000 1.832 199 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 199 A C 1.035 178.610 177.584 -0.015 0.000 1.200 199 A CA 1.226 53.256 52.037 -0.012 0.000 0.610 199 A CB -0.027 18.972 19.000 -0.001 0.000 0.842 199 A HN 0.673 nan 8.150 nan 0.000 0.444 200 E N 0.821 121.010 120.200 -0.018 0.000 2.400 200 E HA 0.254 4.604 4.350 -0.000 0.000 0.232 200 E C -2.654 173.916 176.600 -0.051 0.000 0.988 200 E CA -2.285 54.112 56.400 -0.006 0.000 0.823 200 E CB 0.610 30.316 29.700 0.011 0.000 1.246 200 E HN 0.401 nan 8.360 nan 0.000 0.441 201 P HA 0.021 nan 4.420 nan 0.000 0.263 201 P C -0.374 176.866 177.300 -0.101 0.000 1.195 201 P CA 0.103 63.089 63.100 -0.189 0.000 0.762 201 P CB 0.612 32.068 31.700 -0.407 0.000 0.799 202 R N 3.647 124.100 120.500 -0.079 0.000 2.229 202 R HA 0.560 4.900 4.340 -0.000 0.000 0.332 202 R C 0.061 176.323 176.300 -0.063 0.000 0.989 202 R CA -0.584 55.488 56.100 -0.046 0.000 0.842 202 R CB 0.829 31.107 30.300 -0.037 0.000 1.119 202 R HN 0.498 nan 8.270 nan 0.000 0.456 203 I N 4.200 124.742 120.570 -0.046 0.000 2.433 203 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 203 I C -0.371 175.708 176.117 -0.065 0.000 1.001 203 I CA -0.845 60.417 61.300 -0.063 0.000 1.119 203 I CB 1.779 39.751 38.000 -0.046 0.000 1.289 203 I HN 0.348 nan 8.210 nan 0.000 0.438 204 L N 6.446 127.609 121.223 -0.100 0.000 2.289 204 L HA 0.493 4.832 4.340 -0.000 0.000 0.285 204 L C -0.648 176.134 176.870 -0.147 0.000 1.049 204 L CA -0.747 54.015 54.840 -0.129 0.000 0.804 204 L CB 1.672 43.616 42.059 -0.192 0.000 1.195 204 L HN 0.294 nan 8.230 nan 0.000 0.428 205 V N 2.618 122.456 119.914 -0.126 0.000 2.357 205 V HA 0.231 4.351 4.120 -0.000 0.000 0.284 205 V C 0.117 176.140 176.094 -0.117 0.000 1.018 205 V CA -0.714 61.522 62.300 -0.106 0.000 0.841 205 V CB 1.489 33.273 31.823 -0.065 0.000 0.991 205 V HN 0.843 nan 8.190 nan 0.000 0.437 206 C N 4.215 123.444 119.300 -0.119 0.000 2.689 206 C HA 0.526 4.986 4.460 -0.000 0.000 0.409 206 C C 1.369 176.333 174.990 -0.045 0.000 1.293 206 C CA 0.020 58.978 59.018 -0.100 0.000 2.136 206 C CB 0.182 27.874 27.740 -0.080 0.000 2.719 206 C HN 1.046 nan 8.230 nan 0.000 0.644 207 G N 0.917 109.699 108.800 -0.030 0.000 2.477 207 G HA2 0.449 4.409 3.960 -0.000 0.000 0.304 207 G HA3 0.449 4.409 3.960 -0.000 0.000 0.304 207 G C 0.433 175.365 174.900 0.052 0.000 1.175 207 G CA -0.501 44.602 45.100 0.005 0.000 0.907 207 G HN 0.767 nan 8.290 nan 0.000 0.509 208 L N 0.160 121.426 121.223 0.071 0.000 2.095 208 L HA 0.184 4.524 4.340 -0.000 0.000 0.204 208 L C 0.968 177.912 176.870 0.124 0.000 1.080 208 L CA 0.841 55.756 54.840 0.125 0.000 0.759 208 L CB -0.393 41.710 42.059 0.073 0.000 0.914 208 L HN 0.405 nan 8.230 nan 0.000 0.439 209 N N 0.760 119.499 118.700 0.066 0.000 2.476 209 N HA 0.311 5.050 4.740 -0.000 0.000 0.275 209 N C -2.542 172.989 175.510 0.035 0.000 1.190 209 N CA -1.592 51.488 53.050 0.051 0.000 0.977 209 N CB -0.042 38.468 38.487 0.039 0.000 1.200 209 N HN 0.065 nan 8.380 nan 0.000 0.515 210 P HA 0.029 nan 4.420 nan 0.000 0.269 210 P C -0.413 176.843 177.300 -0.074 0.000 1.209 210 P CA 0.526 63.559 63.100 -0.112 0.000 0.776 210 P CB 0.290 31.924 31.700 -0.111 0.000 0.876 211 H N 1.246 120.323 119.070 0.011 0.000 2.899 211 H HA -0.213 4.343 4.556 -0.000 0.000 0.282 211 H C 0.959 176.285 175.328 -0.003 0.000 1.198 211 H CA 0.842 56.890 56.048 -0.000 0.000 1.140 211 H CB -2.310 27.454 29.762 0.003 0.000 1.317 211 H HN 0.751 nan 8.280 nan 0.000 0.375 212 A N -1.230 121.612 122.820 0.036 0.000 2.774 212 A HA -0.121 4.199 4.320 -0.000 0.000 0.290 212 A C 2.118 179.729 177.584 0.044 0.000 1.484 212 A CA 2.182 54.235 52.037 0.026 0.000 0.863 212 A CB -1.834 17.170 19.000 0.007 0.000 0.989 212 A HN 2.165 nan 8.150 nan 0.000 0.554 213 G N -3.442 105.398 108.800 0.066 0.000 2.157 213 G HA2 0.376 4.336 3.960 -0.000 0.000 0.248 213 G HA3 0.376 4.336 3.960 -0.000 0.000 0.248 213 G C 0.501 175.435 174.900 0.057 0.000 0.979 213 G CA 1.438 46.572 45.100 0.057 0.000 0.650 213 G HN 2.640 nan 8.290 nan 0.000 0.529 214 E N -0.923 119.324 120.200 0.077 0.000 2.202 214 E HA 0.250 4.600 4.350 -0.000 0.000 0.214 214 E C 2.103 178.718 176.600 0.024 0.000 1.303 214 E CA 1.571 57.998 56.400 0.046 0.000 0.714 214 E CB -2.036 27.677 29.700 0.022 0.000 1.130 214 E HN 2.823 nan 8.360 nan 0.000 0.356 215 G N -1.928 106.887 108.800 0.025 0.000 5.059 215 G HA2 0.049 4.009 3.960 -0.000 0.000 0.336 215 G HA3 0.049 4.009 3.960 -0.000 0.000 0.336 215 G C 1.431 176.340 174.900 0.015 0.000 1.364 215 G CA 1.585 46.694 45.100 0.016 0.000 1.020 215 G HN 2.244 nan 8.290 nan 0.000 0.807 216 G N -2.564 106.243 108.800 0.012 0.000 2.680 216 G HA2 0.872 4.832 3.960 -0.000 0.000 0.290 216 G HA3 0.872 4.832 3.960 -0.000 0.000 0.290 216 G C -0.209 174.698 174.900 0.011 0.000 1.355 216 G CA 1.574 46.681 45.100 0.011 0.000 0.903 216 G HN 3.064 nan 8.290 nan 0.000 0.474 220 T N -2.364 112.196 114.554 0.009 0.000 3.084 220 T HA 0.238 4.588 4.350 -0.000 0.000 0.270 220 T C 1.198 175.904 174.700 0.009 0.000 1.008 220 T CA 0.410 62.515 62.100 0.009 0.000 0.900 220 T CB 0.609 69.480 68.868 0.006 0.000 1.084 220 T HN 0.361 nan 8.240 nan 0.000 0.538 221 E N 1.725 121.930 120.200 0.010 0.000 2.209 221 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 221 E C 1.860 178.468 176.600 0.014 0.000 0.993 221 E CA 1.219 57.626 56.400 0.011 0.000 0.819 221 E CB -0.104 29.603 29.700 0.011 0.000 0.745 221 E HN 0.583 nan 8.360 nan 0.000 0.477 222 E N 0.149 120.358 120.200 0.015 0.000 2.028 222 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 222 E C 1.952 178.559 176.600 0.012 0.000 0.984 222 E CA 0.759 57.167 56.400 0.014 0.000 0.800 222 E CB -0.114 29.594 29.700 0.014 0.000 0.758 222 E HN 0.238 nan 8.360 nan 0.000 0.448 223 I N 1.267 121.844 120.570 0.011 0.000 2.264 223 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 223 I C 1.518 177.640 176.117 0.009 0.000 1.111 223 I CA 1.153 62.458 61.300 0.009 0.000 1.382 223 I CB -0.213 37.792 38.000 0.008 0.000 1.060 223 I HN 0.105 nan 8.210 nan 0.000 0.418 224 D N -0.487 119.918 120.400 0.009 0.000 2.183 224 D HA -0.100 4.539 4.640 -0.000 0.000 0.205 224 D C 2.122 178.428 176.300 0.010 0.000 0.962 224 D CA 1.973 55.978 54.000 0.008 0.000 0.849 224 D CB 0.337 41.141 40.800 0.006 0.000 0.978 224 D HN 0.336 nan 8.370 nan 0.000 0.488 225 T N -1.498 113.064 114.554 0.013 0.000 3.048 225 T HA 0.138 4.488 4.350 -0.000 0.000 0.254 225 T C 2.038 176.750 174.700 0.021 0.000 0.942 225 T CA -0.159 61.952 62.100 0.018 0.000 0.931 225 T CB -0.117 68.761 68.868 0.018 0.000 1.220 225 T HN -0.094 nan 8.240 nan 0.000 0.503 226 I N 1.388 121.968 120.570 0.017 0.000 2.133 226 I HA 0.014 4.184 4.170 -0.000 0.000 0.238 226 I C 2.395 178.517 176.117 0.010 0.000 1.074 226 I CA 1.376 62.684 61.300 0.014 0.000 1.342 226 I CB -0.338 37.669 38.000 0.011 0.000 1.053 226 I HN 0.235 nan 8.210 nan 0.000 0.404 227 I N 0.869 121.445 120.570 0.009 0.000 2.208 227 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 227 I C -0.392 175.730 176.117 0.010 0.000 1.097 227 I CA 1.800 63.103 61.300 0.006 0.000 1.363 227 I CB -1.707 36.297 38.000 0.007 0.000 1.051 227 I HN 0.173 nan 8.210 nan 0.000 0.413 228 P HA -0.112 nan 4.420 nan 0.000 0.216 228 P C 1.964 179.283 177.300 0.032 0.000 1.153 228 P CA 1.159 64.271 63.100 0.021 0.000 0.848 228 P CB 0.043 31.756 31.700 0.021 0.000 0.787 229 V N -0.517 119.420 119.914 0.038 0.000 2.343 229 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 229 V C 2.445 178.545 176.094 0.009 0.000 1.051 229 V CA 1.603 63.937 62.300 0.055 0.000 1.036 229 V CB -1.251 30.602 31.823 0.051 0.000 0.654 229 V HN 0.065 nan 8.190 nan 0.000 0.451 230 L N -0.015 121.205 121.223 -0.005 0.000 1.994 230 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 230 L C 2.313 179.174 176.870 -0.015 0.000 1.071 230 L CA 2.248 57.075 54.840 -0.021 0.000 0.745 230 L CB -0.927 41.122 42.059 -0.016 0.000 0.892 230 L HN 0.410 nan 8.230 nan 0.000 0.431 231 N N -0.472 118.227 118.700 -0.002 0.000 2.192 231 N HA -0.268 4.472 4.740 -0.000 0.000 0.188 231 N C 1.799 177.312 175.510 0.005 0.000 1.013 231 N CA 1.295 54.346 53.050 0.002 0.000 0.863 231 N CB -0.010 38.480 38.487 0.006 0.000 0.990 231 N HN 0.374 nan 8.380 nan 0.000 0.430 232 E N 0.470 120.680 120.200 0.016 0.000 2.112 232 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 232 E C 1.748 178.354 176.600 0.011 0.000 0.979 232 E CA 0.518 56.938 56.400 0.033 0.000 0.814 232 E CB 0.199 29.950 29.700 0.085 0.000 0.762 232 E HN 0.196 nan 8.360 nan 0.000 0.460 233 L N 0.848 122.050 121.223 -0.035 0.000 2.093 233 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 233 L C 2.474 179.302 176.870 -0.069 0.000 1.085 233 L CA 1.422 56.204 54.840 -0.096 0.000 0.755 233 L CB -0.965 40.996 42.059 -0.163 0.000 0.904 233 L HN 0.217 nan 8.230 nan 0.000 0.435 234 R N 0.095 120.570 120.500 -0.041 0.000 2.083 234 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 234 R C 2.303 178.590 176.300 -0.023 0.000 1.137 234 R CA 1.494 57.578 56.100 -0.027 0.000 0.951 234 R CB -0.510 29.782 30.300 -0.014 0.000 0.851 234 R HN 0.323 nan 8.270 nan 0.000 0.434 235 A N 1.328 124.140 122.820 -0.014 0.000 2.032 235 A HA -0.214 4.106 4.320 -0.000 0.000 0.221 235 A C 1.746 179.321 177.584 -0.014 0.000 1.165 235 A CA 1.337 53.370 52.037 -0.008 0.000 0.645 235 A CB -0.361 18.639 19.000 0.001 0.000 0.807 235 A HN 0.404 nan 8.150 nan 0.000 0.453 236 Q N -0.621 119.163 119.800 -0.027 0.000 2.373 236 Q HA 0.331 4.671 4.340 -0.000 0.000 0.206 236 Q C 0.980 176.948 176.000 -0.054 0.000 0.942 236 Q CA 0.091 55.871 55.803 -0.038 0.000 0.953 236 Q CB -0.329 28.376 28.738 -0.056 0.000 1.022 236 Q HN 0.809 nan 8.270 nan 0.000 0.502 240 L N 1.958 123.187 121.223 0.011 0.000 2.305 240 L HA 0.470 4.810 4.340 -0.000 0.000 0.284 240 L C -0.179 176.685 176.870 -0.009 0.000 1.013 240 L CA -0.975 53.862 54.840 -0.004 0.000 0.819 240 L CB 1.280 43.331 42.059 -0.014 0.000 1.227 240 L HN 0.396 nan 8.230 nan 0.000 0.417 241 N N 2.580 121.270 118.700 -0.016 0.000 2.501 241 N HA 0.704 5.444 4.740 -0.000 0.000 0.245 241 N C -0.316 175.173 175.510 -0.035 0.000 0.974 241 N CA 0.190 53.234 53.050 -0.010 0.000 0.941 241 N CB 1.626 40.120 38.487 0.010 0.000 1.122 241 N HN 0.884 nan 8.380 nan 0.000 0.507 242 G N 2.862 111.644 108.800 -0.029 0.000 2.343 242 G HA2 0.087 4.047 3.960 -0.000 0.000 0.289 242 G HA3 0.087 4.047 3.960 -0.000 0.000 0.289 242 G C -3.205 171.679 174.900 -0.026 0.000 1.295 242 G CA -0.791 44.282 45.100 -0.045 0.000 0.869 242 G HN 0.345 nan 8.290 nan 0.000 0.522 243 P HA 0.429 nan 4.420 nan 0.000 0.276 243 P C -0.392 176.877 177.300 -0.051 0.000 1.264 243 P CA 0.043 63.120 63.100 -0.037 0.000 0.769 243 P CB 0.874 32.563 31.700 -0.018 0.000 0.840 244 L N 6.334 127.501 121.223 -0.094 0.000 2.334 244 L HA 0.464 4.804 4.340 -0.000 0.000 0.275 244 L C -1.939 174.852 176.870 -0.132 0.000 1.036 244 L CA -2.713 52.048 54.840 -0.131 0.000 0.807 244 L CB 1.837 43.753 42.059 -0.237 0.000 1.231 244 L HN 0.192 nan 8.230 nan 0.000 0.438 245 P HA 0.013 nan 4.420 nan 0.000 0.271 245 P C 0.069 177.288 177.300 -0.134 0.000 1.216 245 P CA -0.115 62.924 63.100 -0.101 0.000 0.771 245 P CB 1.210 32.866 31.700 -0.073 0.000 0.864 246 A N 4.240 127.009 122.820 -0.085 0.000 1.917 246 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 246 A C 1.475 179.099 177.584 0.066 0.000 1.182 246 A CA 2.049 54.083 52.037 -0.004 0.000 0.633 246 A CB -1.168 17.870 19.000 0.064 0.000 0.819 246 A HN 0.655 nan 8.150 nan 0.000 0.448 247 D N -1.836 118.556 120.400 -0.013 0.000 2.323 247 D HA 0.035 4.675 4.640 -0.000 0.000 0.239 247 D C 0.797 177.084 176.300 -0.022 0.000 1.129 247 D CA 1.102 55.102 54.000 -0.001 0.000 0.865 247 D CB -0.156 40.615 40.800 -0.047 0.000 0.913 247 D HN 0.295 nan 8.370 nan 0.000 0.517 248 T N -0.135 114.363 114.554 -0.094 0.000 3.010 248 T HA 0.100 4.450 4.350 -0.000 0.000 0.252 248 T C 1.578 176.044 174.700 -0.389 0.000 0.963 248 T CA -0.264 61.742 62.100 -0.157 0.000 0.952 248 T CB 0.354 69.122 68.868 -0.166 0.000 1.182 248 T HN 0.111 nan 8.240 nan 0.000 0.495 249 L N 0.350 121.287 121.223 -0.476 0.000 2.109 249 L HA 0.226 4.566 4.340 -0.000 0.000 0.207 249 L C 0.338 176.948 176.870 -0.433 0.000 1.086 249 L CA 1.340 55.783 54.840 -0.662 0.000 0.760 249 L CB -0.159 41.525 42.059 -0.625 0.000 0.910 249 L HN 0.118 nan 8.230 nan 0.000 0.437 250 F N 1.627 121.499 119.950 -0.130 0.000 2.668 250 F HA 0.257 4.784 4.527 -0.000 0.000 0.365 250 F C 0.265 176.057 175.800 -0.013 0.000 1.165 250 F CA 0.207 58.169 58.000 -0.063 0.000 1.344 250 F CB -0.502 38.447 39.000 -0.085 0.000 1.658 250 F HN 0.229 nan 8.300 nan 0.000 0.620 251 Q N 0.302 120.195 119.800 0.155 0.000 2.372 251 Q HA 0.254 4.594 4.340 -0.000 0.000 0.273 251 Q C -1.866 174.229 176.000 0.159 0.000 1.078 251 Q CA -1.986 53.917 55.803 0.167 0.000 0.806 251 Q CB 2.522 31.384 28.738 0.207 0.000 1.332 251 Q HN -0.038 nan 8.270 nan 0.000 0.435 252 P HA -0.282 nan 4.420 nan 0.000 0.216 252 P C 0.713 178.041 177.300 0.048 0.000 1.150 252 P CA 1.634 64.779 63.100 0.076 0.000 0.843 252 P CB 0.207 31.942 31.700 0.058 0.000 0.787 253 K N -2.076 118.343 120.400 0.031 0.000 2.281 253 K HA -0.189 4.131 4.320 -0.000 0.000 0.203 253 K C 1.410 177.907 176.600 -0.171 0.000 1.046 253 K CA 1.669 57.908 56.287 -0.079 0.000 0.938 253 K CB -0.870 31.550 32.500 -0.132 0.000 0.737 253 K HN 0.184 nan 8.250 nan 0.000 0.458 254 Y N 0.689 120.969 120.300 -0.033 0.000 2.353 254 Y HA 0.201 4.751 4.550 0.000 0.000 0.294 254 Y C 2.056 177.917 175.900 -0.066 0.000 1.135 254 Y CA 0.175 58.240 58.100 -0.058 0.000 1.176 254 Y CB 0.041 38.449 38.460 -0.087 0.000 1.124 254 Y HN -0.158 nan 8.280 nan 0.000 0.537 255 L N 0.039 121.330 121.223 0.113 0.000 2.012 255 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 255 L C 1.346 178.229 176.870 0.021 0.000 1.073 255 L CA 1.478 56.343 54.840 0.042 0.000 0.748 255 L CB -0.516 41.580 42.059 0.061 0.000 0.891 255 L HN 0.223 nan 8.230 nan 0.000 0.431 256 D N 0.010 120.421 120.400 0.018 0.000 2.403 256 D HA -0.121 4.519 4.640 -0.000 0.000 0.227 256 D C 0.616 176.909 176.300 -0.012 0.000 0.995 256 D CA 0.925 54.926 54.000 0.002 0.000 0.928 256 D CB -0.243 40.555 40.800 -0.003 0.000 0.887 256 D HN 0.334 nan 8.370 nan 0.000 0.529 257 N N -0.791 117.901 118.700 -0.015 0.000 2.377 257 N HA 0.302 5.042 4.740 -0.000 0.000 0.259 257 N C -0.972 174.526 175.510 -0.021 0.000 1.332 257 N CA -0.120 52.916 53.050 -0.023 0.000 0.877 257 N CB 1.329 39.794 38.487 -0.037 0.000 1.299 257 N HN -0.020 nan 8.380 nan 0.000 0.501 258 A N -0.718 122.088 122.820 -0.024 0.000 2.469 258 A HA 0.551 4.871 4.320 -0.000 0.000 0.299 258 A C -0.490 177.058 177.584 -0.059 0.000 1.098 258 A CA -0.556 51.456 52.037 -0.042 0.000 0.737 258 A CB 1.232 20.205 19.000 -0.046 0.000 1.312 258 A HN 0.079 nan 8.150 nan 0.000 0.414 259 D N 0.025 120.372 120.400 -0.087 0.000 2.407 259 D HA 0.446 5.086 4.640 -0.000 0.000 0.208 259 D C 0.299 176.501 176.300 -0.163 0.000 1.083 259 D CA 1.401 55.328 54.000 -0.121 0.000 0.844 259 D CB 1.021 41.737 40.800 -0.140 0.000 0.967 259 D HN 0.905 nan 8.370 nan 0.000 0.506 260 A N 0.022 122.759 122.820 -0.139 0.000 2.574 260 A HA 0.447 4.767 4.320 -0.000 0.000 0.295 260 A C -1.546 175.960 177.584 -0.129 0.000 1.021 260 A CA -0.624 51.325 52.037 -0.145 0.000 0.684 260 A CB 0.878 19.763 19.000 -0.192 0.000 1.287 260 A HN -0.112 nan 8.150 nan 0.000 0.419 261 V N 1.148 120.989 119.914 -0.122 0.000 2.581 261 V HA 0.676 4.796 4.120 -0.000 0.000 0.303 261 V C -0.644 175.388 176.094 -0.104 0.000 1.041 261 V CA -0.519 61.686 62.300 -0.158 0.000 0.907 261 V CB 1.548 33.235 31.823 -0.227 0.000 0.994 261 V HN 1.071 nan 8.190 nan 0.000 0.442 262 L N 4.874 126.032 121.223 -0.107 0.000 2.313 262 L HA 0.852 5.192 4.340 -0.000 0.000 0.273 262 L C 0.289 177.120 176.870 -0.065 0.000 1.028 262 L CA 0.031 54.830 54.840 -0.070 0.000 0.871 262 L CB 0.447 42.471 42.059 -0.059 0.000 1.242 262 L HN 0.769 nan 8.230 nan 0.000 0.434 266 H N 0.968 120.066 119.070 0.046 0.000 2.266 266 H HA -0.194 4.362 4.556 -0.000 0.000 0.286 266 H C 0.310 175.592 175.328 -0.077 0.000 1.102 266 H CA 3.085 59.110 56.048 -0.038 0.000 1.182 266 H CB -0.017 29.737 29.762 -0.013 0.000 1.345 266 H HN 0.876 nan 8.280 nan 0.000 0.485 267 D N -0.014 120.523 120.400 0.228 0.000 2.363 267 D HA -0.053 4.587 4.640 -0.000 0.000 0.226 267 D C 2.094 178.303 176.300 -0.150 0.000 1.020 267 D CA 0.338 54.396 54.000 0.097 0.000 0.892 267 D CB -0.190 40.724 40.800 0.189 0.000 0.900 267 D HN 0.563 nan 8.370 nan 0.000 0.531 268 Q N -0.440 119.081 119.800 -0.465 0.000 2.302 268 Q HA 0.050 4.390 4.340 -0.000 0.000 0.202 268 Q C 1.530 177.341 176.000 -0.316 0.000 0.936 268 Q CA 0.878 56.349 55.803 -0.552 0.000 0.886 268 Q CB 0.371 28.435 28.738 -1.123 0.000 0.986 268 Q HN 0.248 nan 8.270 nan 0.000 0.487 269 G N -0.683 107.953 108.800 -0.274 0.000 2.944 269 G HA2 0.129 4.089 3.960 -0.000 0.000 0.223 269 G HA3 0.129 4.089 3.960 -0.000 0.000 0.223 269 G C 1.033 175.763 174.900 -0.284 0.000 1.071 269 G CA -0.181 44.808 45.100 -0.185 0.000 0.806 269 G HN 0.173 nan 8.290 nan 0.000 0.538 270 L N 0.257 121.316 121.223 -0.273 0.000 2.253 270 L HA 0.139 4.479 4.340 -0.000 0.000 0.205 270 L C -0.391 176.367 176.870 -0.186 0.000 1.078 270 L CA 0.235 54.938 54.840 -0.228 0.000 0.805 270 L CB -0.664 41.224 42.059 -0.286 0.000 0.963 270 L HN -0.007 nan 8.230 nan 0.000 0.459 271 P HA -0.166 nan 4.420 nan 0.000 0.216 271 P C 1.963 179.177 177.300 -0.143 0.000 1.153 271 P CA 1.299 64.321 63.100 -0.130 0.000 0.858 271 P CB 0.101 31.718 31.700 -0.138 0.000 0.789 272 V N -0.096 119.627 119.914 -0.319 0.000 2.307 272 V HA -0.194 3.925 4.120 -0.000 0.000 0.245 272 V C 2.393 178.433 176.094 -0.090 0.000 1.045 272 V CA 1.404 63.518 62.300 -0.310 0.000 1.024 272 V CB -1.180 30.191 31.823 -0.753 0.000 0.651 272 V HN 0.129 nan 8.190 nan 0.000 0.449 273 L N 0.245 121.392 121.223 -0.126 0.000 1.989 273 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 273 L C 2.587 179.466 176.870 0.014 0.000 1.071 273 L CA 2.119 56.945 54.840 -0.024 0.000 0.749 273 L CB -0.990 41.046 42.059 -0.040 0.000 0.890 273 L HN 0.301 nan 8.230 nan 0.000 0.431 274 K N -0.668 119.735 120.400 0.005 0.000 2.057 274 K HA -0.242 4.078 4.320 -0.000 0.000 0.207 274 K C 2.033 178.661 176.600 0.046 0.000 1.049 274 K CA 1.516 57.818 56.287 0.025 0.000 0.931 274 K CB -1.117 31.398 32.500 0.025 0.000 0.714 274 K HN 0.425 nan 8.250 nan 0.000 0.440 275 Y N 2.408 122.677 120.300 -0.052 0.000 2.256 275 Y HA -0.304 4.246 4.550 -0.000 0.000 0.288 275 Y C 2.502 178.387 175.900 -0.024 0.000 1.155 275 Y CA 2.775 60.851 58.100 -0.040 0.000 1.203 275 Y CB -0.490 37.934 38.460 -0.060 0.000 0.980 275 Y HN 0.260 nan 8.280 nan 0.000 0.530 276 Q N 0.788 120.642 119.800 0.090 0.000 2.444 276 Q HA 0.404 4.744 4.340 -0.000 0.000 0.206 276 Q C 0.917 176.902 176.000 -0.025 0.000 0.948 276 Q CA 0.790 56.612 55.803 0.031 0.000 0.946 276 Q CB -0.254 28.547 28.738 0.106 0.000 1.027 276 Q HN 0.582 nan 8.270 nan 0.000 0.513 277 G N -3.153 105.628 108.800 -0.033 0.000 2.505 277 G HA2 0.520 4.479 3.960 -0.000 0.000 0.292 277 G HA3 0.520 4.479 3.960 -0.000 0.000 0.292 277 G C 0.146 175.037 174.900 -0.015 0.000 1.332 277 G CA 0.169 45.257 45.100 -0.021 0.000 1.286 277 G HN 0.597 nan 8.290 nan 0.000 0.606 278 F N 1.471 121.406 119.950 -0.025 0.000 2.016 278 F HA 0.542 5.069 4.527 -0.000 0.000 0.290 278 F C 2.074 177.881 175.800 0.012 0.000 1.166 278 F CA 1.809 59.802 58.000 -0.013 0.000 1.156 278 F CB -0.813 nan 39.000 nan 0.000 0.995 278 F HN 0.858 nan 8.300 nan 0.000 0.477 279 G N -1.908 106.899 108.800 0.012 0.000 2.820 279 G HA2 0.364 4.324 3.960 -0.000 0.000 0.158 279 G HA3 0.364 4.324 3.960 -0.000 0.000 0.158 279 G C 1.546 176.476 174.900 0.050 0.000 1.715 279 G CA 2.755 47.876 45.100 0.034 0.000 1.057 279 G HN 1.793 nan 8.290 nan 0.000 0.525 280 R N -1.615 118.920 120.500 0.058 0.000 1.266 280 R HA -0.193 4.147 4.340 -0.000 0.000 0.032 280 R C 2.191 178.530 176.300 0.065 0.000 0.958 280 R CA 2.894 59.029 56.100 0.059 0.000 1.756 280 R CB -2.414 nan 30.300 nan 0.000 0.325 280 R HN 2.491 nan 8.270 nan 0.000 0.654 281 G N -0.397 108.438 108.800 0.058 0.000 2.460 281 G HA2 0.442 4.402 3.960 -0.000 0.000 0.230 281 G HA3 0.442 4.402 3.960 -0.000 0.000 0.230 281 G C 0.070 175.004 174.900 0.057 0.000 1.248 281 G CA 0.567 45.700 45.100 0.055 0.000 0.863 281 G HN 1.597 nan 8.290 nan 0.000 0.549 282 V N 2.320 122.262 119.914 0.047 0.000 2.711 282 V HA 0.234 4.354 4.120 -0.000 0.000 0.304 282 V C -0.090 176.021 176.094 0.027 0.000 1.097 282 V CA -1.092 61.228 62.300 0.033 0.000 0.906 282 V CB 1.967 33.820 31.823 0.050 0.000 1.015 282 V HN 0.931 nan 8.190 nan 0.000 0.427 283 N N 4.547 123.249 118.700 0.003 0.000 2.419 283 N HA 0.596 5.336 4.740 -0.000 0.000 0.264 283 N C -1.080 174.441 175.510 0.019 0.000 1.031 283 N CA -0.429 52.628 53.050 0.012 0.000 0.951 283 N CB 0.716 39.208 38.487 0.008 0.000 1.101 283 N HN 0.621 nan 8.380 nan 0.000 0.488 284 I N 2.133 122.729 120.570 0.043 0.000 2.474 284 I HA 0.208 4.378 4.170 -0.000 0.000 0.294 284 I C -0.152 175.991 176.117 0.044 0.000 1.005 284 I CA -0.724 60.607 61.300 0.052 0.000 1.113 284 I CB 2.150 40.222 38.000 0.121 0.000 1.289 284 I HN 0.356 nan 8.210 nan 0.000 0.436 285 T N 6.946 121.512 114.554 0.020 0.000 2.756 285 T HA 0.542 4.891 4.350 -0.000 0.000 0.290 285 T C -0.118 174.572 174.700 -0.017 0.000 0.985 285 T CA -0.432 61.673 62.100 0.010 0.000 0.955 285 T CB 0.423 69.298 68.868 0.011 0.000 0.930 285 T HN 0.253 nan 8.240 nan 0.000 0.451 286 L N 1.910 123.138 121.223 0.008 0.000 2.360 286 L HA 0.668 5.008 4.340 -0.000 0.000 0.271 286 L C 1.385 178.249 176.870 -0.011 0.000 1.057 286 L CA -0.697 54.153 54.840 0.017 0.000 0.803 286 L CB 1.078 43.173 42.059 0.060 0.000 1.207 286 L HN 0.893 nan 8.230 nan 0.000 0.445 287 G N 2.029 110.823 108.800 -0.010 0.000 2.141 287 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.242 287 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.242 287 G C -0.165 174.682 174.900 -0.087 0.000 0.982 287 G CA -0.410 44.674 45.100 -0.027 0.000 0.662 287 G HN 0.372 nan 8.290 nan 0.000 0.527 288 L N -0.016 121.106 121.223 -0.169 0.000 2.357 288 L HA 0.333 4.673 4.340 -0.000 0.000 0.273 288 L C -0.650 176.033 176.870 -0.310 0.000 1.080 288 L CA -1.996 52.643 54.840 -0.334 0.000 0.803 288 L CB 1.551 43.209 42.059 -0.668 0.000 1.174 288 L HN -0.148 nan 8.230 nan 0.000 0.443 289 P HA -0.139 nan 4.420 nan 0.000 0.222 289 P C -0.703 176.599 177.300 0.004 0.000 1.142 289 P CA 1.227 64.288 63.100 -0.065 0.000 0.788 289 P CB 0.062 31.790 31.700 0.046 0.000 0.767 290 F N -3.765 116.174 119.950 -0.017 0.000 2.650 290 F HA 0.548 5.075 4.527 -0.000 0.000 0.320 290 F C -0.329 175.442 175.800 -0.048 0.000 1.091 290 F CA -2.425 55.556 58.000 -0.030 0.000 0.962 290 F CB 0.332 39.307 39.000 -0.041 0.000 1.363 290 F HN -0.437 nan 8.300 nan 0.000 0.482 291 I N 2.362 123.053 120.570 0.202 0.000 2.638 291 I HA 0.374 4.544 4.170 -0.000 0.000 0.286 291 I C 0.059 176.279 176.117 0.172 0.000 1.088 291 I CA -0.341 61.005 61.300 0.076 0.000 1.397 291 I CB 0.892 38.913 38.000 0.035 0.000 1.414 291 I HN 0.602 nan 8.210 nan 0.000 0.566 292 R N 4.100 124.613 120.500 0.023 0.000 2.542 292 R HA 0.314 4.654 4.340 -0.000 0.000 0.284 292 R C -1.214 175.065 176.300 -0.035 0.000 1.167 292 R CA -0.356 55.754 56.100 0.016 0.000 1.000 292 R CB 1.711 32.012 30.300 0.002 0.000 1.229 292 R HN 0.884 nan 8.270 nan 0.000 0.416 293 T N -0.505 114.020 114.554 -0.049 0.000 2.919 293 T HA 0.769 5.118 4.350 -0.000 0.000 0.282 293 T C -0.282 174.362 174.700 -0.094 0.000 1.020 293 T CA -0.738 61.331 62.100 -0.052 0.000 0.994 293 T CB 1.849 70.692 68.868 -0.041 0.000 1.180 293 T HN 0.482 nan 8.240 nan 0.000 0.566 294 S N -0.663 114.968 115.700 -0.113 0.000 2.597 294 S HA 0.480 4.950 4.470 -0.000 0.000 0.274 294 S C -0.540 173.922 174.600 -0.230 0.000 1.132 294 S CA -0.394 57.683 58.200 -0.205 0.000 0.835 294 S CB 0.688 63.799 63.200 -0.148 0.000 1.092 294 S HN 1.551 nan 8.310 nan 0.000 0.457 295 V N 0.303 119.976 119.914 -0.401 0.000 3.432 295 V HA 0.612 4.732 4.120 -0.000 0.000 0.304 295 V C 0.785 176.748 176.094 -0.218 0.000 1.107 295 V CA 1.093 63.163 62.300 -0.382 0.000 1.153 295 V CB 0.196 31.552 31.823 -0.779 0.000 1.072 295 V HN 1.124 nan 8.190 nan 0.000 0.485 296 D N 0.923 121.269 120.400 -0.091 0.000 2.593 296 D HA 0.333 4.973 4.640 -0.000 0.000 0.241 296 D C 0.353 176.696 176.300 0.071 0.000 1.257 296 D CA 0.225 54.228 54.000 0.005 0.000 0.828 296 D CB -0.219 40.614 40.800 0.056 0.000 1.049 296 D HN 1.091 nan 8.370 nan 0.000 0.490 297 H N -3.749 115.326 119.070 0.009 0.000 2.977 297 H HA 0.731 5.287 4.556 -0.000 0.000 0.350 297 H C 0.508 175.851 175.328 0.025 0.000 1.238 297 H CA -0.601 55.460 56.048 0.022 0.000 1.124 297 H CB 1.370 31.147 29.762 0.026 0.000 1.866 297 H HN 0.084 nan 8.280 nan 0.000 0.550 298 G N -0.613 108.284 108.800 0.162 0.000 2.516 298 G HA2 0.219 4.179 3.960 -0.000 0.000 0.276 298 G HA3 0.219 4.179 3.960 -0.000 0.000 0.276 298 G C 0.980 175.971 174.900 0.153 0.000 1.390 298 G CA 0.274 45.429 45.100 0.092 0.000 1.050 298 G HN 0.779 nan 8.290 nan 0.000 0.519 299 T N -2.736 111.887 114.554 0.114 0.000 2.894 299 T HA 0.309 4.659 4.350 -0.000 0.000 0.258 299 T C 1.566 176.351 174.700 0.141 0.000 1.043 299 T CA 1.475 63.656 62.100 0.134 0.000 1.141 299 T CB -0.383 68.566 68.868 0.135 0.000 0.873 299 T HN 2.142 nan 8.240 nan 0.000 0.449 300 A N 1.547 124.441 122.820 0.122 0.000 2.546 300 A HA -0.037 4.283 4.320 -0.000 0.000 0.295 300 A C 0.388 178.017 177.584 0.075 0.000 1.455 300 A CA 0.081 52.174 52.037 0.094 0.000 0.730 300 A CB -2.401 16.653 19.000 0.089 0.000 1.111 300 A HN 0.456 nan 8.150 nan 0.000 0.411 301 L N -0.106 121.161 121.223 0.073 0.000 2.697 301 L HA 0.427 4.767 4.340 -0.000 0.000 0.239 301 L C 1.519 178.409 176.870 0.033 0.000 1.430 301 L CA 1.974 56.841 54.840 0.045 0.000 1.193 301 L CB -2.065 40.011 42.059 0.028 0.000 1.516 301 L HN 1.129 nan 8.230 nan 0.000 0.439 302 E N -0.491 119.729 120.200 0.033 0.000 2.566 302 E HA 0.393 4.743 4.350 -0.000 0.000 0.193 302 E C 1.100 177.712 176.600 0.021 0.000 0.945 302 E CA 0.885 57.299 56.400 0.024 0.000 1.449 302 E CB -0.253 29.462 29.700 0.025 0.000 1.654 302 E HN 0.208 nan 8.360 nan 0.000 0.844 303 L N -0.593 120.646 121.223 0.026 0.000 2.878 303 L HA 0.904 5.243 4.340 -0.000 0.000 0.253 303 L C 1.813 178.698 176.870 0.025 0.000 1.135 303 L CA 0.736 55.589 54.840 0.021 0.000 0.943 303 L CB -0.663 41.407 42.059 0.019 0.000 1.307 303 L HN 0.917 nan 8.230 nan 0.000 0.545 304 A N -0.079 122.760 122.820 0.032 0.000 2.540 304 A HA 0.454 4.774 4.320 -0.000 0.000 0.239 304 A C 1.943 179.540 177.584 0.022 0.000 1.061 304 A CA 0.817 52.874 52.037 0.035 0.000 0.758 304 A CB -0.690 18.332 19.000 0.037 0.000 0.991 304 A HN 2.209 nan 8.150 nan 0.000 0.502 305 G N 0.771 109.584 108.800 0.021 0.000 2.270 305 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.268 305 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.268 305 G C 1.046 175.951 174.900 0.010 0.000 0.982 305 G CA 1.417 46.525 45.100 0.013 0.000 0.628 305 G HN 1.972 nan 8.290 nan 0.000 0.544 306 R N 0.710 121.216 120.500 0.011 0.000 2.340 306 R HA 0.594 4.934 4.340 -0.000 0.000 0.215 306 R C 2.822 179.127 176.300 0.007 0.000 1.017 306 R CA 1.483 57.588 56.100 0.008 0.000 1.111 306 R CB -1.331 28.974 30.300 0.008 0.000 1.049 306 R HN 2.328 nan 8.270 nan 0.000 0.490 307 G N -2.272 106.533 108.800 0.009 0.000 2.205 307 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.269 307 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.269 307 G C 0.915 175.820 174.900 0.007 0.000 0.977 307 G CA 1.137 46.242 45.100 0.008 0.000 0.652 307 G HN 1.413 nan 8.290 nan 0.000 0.539 308 K N -0.402 120.003 120.400 0.007 0.000 3.127 308 K HA 0.877 5.197 4.320 -0.000 0.000 0.236 308 K C 1.583 178.184 176.600 0.001 0.000 1.271 308 K CA 1.074 57.363 56.287 0.003 0.000 1.224 308 K CB -0.220 32.281 32.500 0.001 0.000 1.482 308 K HN 1.477 nan 8.250 nan 0.000 0.435 309 A N 0.818 123.643 122.820 0.007 0.000 2.125 309 A HA 0.157 4.477 4.320 -0.000 0.000 0.199 309 A C 0.849 178.426 177.584 -0.012 0.000 1.193 309 A CA 1.534 53.576 52.037 0.009 0.000 0.747 309 A CB -0.099 18.916 19.000 0.024 0.000 0.853 309 A HN 0.885 nan 8.150 nan 0.000 0.513 310 D N -3.339 117.061 120.400 0.000 0.000 3.078 310 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 310 D C 0.004 176.316 176.300 0.021 0.000 1.001 310 D CA 0.722 54.717 54.000 -0.009 0.000 0.933 310 D CB -1.272 39.495 40.800 -0.055 0.000 0.850 310 D HN 0.433 nan 8.370 nan 0.000 0.413 311 V N 2.125 122.081 119.914 0.070 0.000 3.444 311 V HA 0.072 4.192 4.120 -0.000 0.000 0.271 311 V C 2.338 178.536 176.094 0.172 0.000 1.188 311 V CA 2.336 64.720 62.300 0.140 0.000 1.168 311 V CB -0.259 31.630 31.823 0.109 0.000 0.810 311 V HN 0.597 nan 8.190 nan 0.000 0.500 312 G N -0.138 108.730 108.800 0.113 0.000 2.681 312 G HA2 -0.444 3.515 3.960 -0.000 0.000 0.220 312 G HA3 -0.444 3.515 3.960 -0.000 0.000 0.220 312 G C 1.843 176.835 174.900 0.154 0.000 1.210 312 G CA 1.489 46.656 45.100 0.112 0.000 0.783 312 G HN 0.574 nan 8.290 nan 0.000 0.609 313 S N -0.444 115.359 115.700 0.172 0.000 2.353 313 S HA -0.122 4.348 4.470 -0.000 0.000 0.222 313 S C 2.140 176.869 174.600 0.215 0.000 1.035 313 S CA 1.620 59.934 58.200 0.191 0.000 1.025 313 S CB -0.461 62.902 63.200 0.272 0.000 0.902 313 S HN 0.257 nan 8.310 nan 0.000 0.440 314 F N 1.862 121.900 119.950 0.148 0.000 2.091 314 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 314 F C 2.183 178.017 175.800 0.057 0.000 1.103 314 F CA 1.264 59.315 58.000 0.086 0.000 1.228 314 F CB -0.635 38.417 39.000 0.086 0.000 0.984 314 F HN 0.236 nan 8.300 nan 0.000 0.477 315 I N -0.849 119.923 120.570 0.337 0.000 2.163 315 I HA -0.376 3.794 4.170 -0.000 0.000 0.243 315 I C 2.182 178.445 176.117 0.243 0.000 1.085 315 I CA 1.934 63.409 61.300 0.292 0.000 1.347 315 I CB -0.737 37.438 38.000 0.292 0.000 1.044 315 I HN 0.144 nan 8.210 nan 0.000 0.408 316 T N 0.834 115.503 114.554 0.191 0.000 2.720 316 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 316 T C 2.003 176.775 174.700 0.120 0.000 1.037 316 T CA 1.424 63.610 62.100 0.143 0.000 1.144 316 T CB -0.395 68.542 68.868 0.115 0.000 0.864 316 T HN 0.495 nan 8.240 nan 0.000 0.444 317 A N 1.212 124.099 122.820 0.112 0.000 1.940 317 A HA -0.028 4.291 4.320 -0.000 0.000 0.219 317 A C 2.248 179.865 177.584 0.056 0.000 1.176 317 A CA 1.322 53.394 52.037 0.058 0.000 0.631 317 A CB -0.752 18.245 19.000 -0.006 0.000 0.814 317 A HN 0.400 nan 8.150 nan 0.000 0.446 318 L N 0.317 121.593 121.223 0.088 0.000 2.072 318 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 318 L C 1.863 178.761 176.870 0.047 0.000 1.079 318 L CA 1.997 56.833 54.840 -0.005 0.000 0.752 318 L CB -0.836 41.100 42.059 -0.204 0.000 0.906 318 L HN 0.322 nan 8.230 nan 0.000 0.436 319 N N -0.183 118.603 118.700 0.144 0.000 2.069 319 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 319 N C 1.831 177.387 175.510 0.078 0.000 1.031 319 N CA 1.686 54.835 53.050 0.165 0.000 0.852 319 N CB -0.534 38.059 38.487 0.177 0.000 1.018 319 N HN 0.309 nan 8.380 nan 0.000 0.423 320 L N 1.284 122.536 121.223 0.048 0.000 2.083 320 L HA 0.009 4.349 4.340 -0.000 0.000 0.209 320 L C 2.080 178.912 176.870 -0.063 0.000 1.083 320 L CA 1.402 56.236 54.840 -0.010 0.000 0.752 320 L CB -0.938 41.124 42.059 0.004 0.000 0.899 320 L HN 0.111 nan 8.230 nan 0.000 0.433 321 A N -0.479 122.319 122.820 -0.037 0.000 1.930 321 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 321 A C 2.250 179.811 177.584 -0.039 0.000 1.175 321 A CA 1.861 53.867 52.037 -0.052 0.000 0.627 321 A CB -0.717 18.257 19.000 -0.042 0.000 0.815 321 A HN 0.504 nan 8.150 nan 0.000 0.443 322 I N -0.144 120.423 120.570 -0.005 0.000 2.163 322 I HA -0.172 3.998 4.170 -0.000 0.000 0.240 322 I C 1.170 177.286 176.117 -0.000 0.000 1.081 322 I CA 0.832 62.143 61.300 0.019 0.000 1.353 322 I CB -0.290 37.757 38.000 0.078 0.000 1.054 322 I HN 0.219 nan 8.210 nan 0.000 0.407 326 V N 1.100 121.004 119.914 -0.016 0.000 2.594 326 V HA -0.124 3.996 4.120 -0.000 0.000 0.253 326 V C 1.250 177.336 176.094 -0.014 0.000 1.069 326 V CA 2.474 64.770 62.300 -0.007 0.000 1.082 326 V CB -0.519 31.302 31.823 -0.003 0.000 0.680 326 V HN 0.376 nan 8.190 nan 0.000 0.469 327 N N 0.764 119.446 118.700 -0.030 0.000 2.455 327 N HA 0.207 4.946 4.740 -0.000 0.000 0.258 327 N C 0.708 176.202 175.510 -0.027 0.000 1.158 327 N CA 0.975 54.006 53.050 -0.031 0.000 0.893 327 N CB 0.621 39.079 38.487 -0.048 0.000 1.173 327 N HN 0.811 nan 8.380 nan 0.000 0.503 328 T N -6.903 107.642 114.554 -0.014 0.000 3.415 328 T HA 0.102 4.452 4.350 -0.000 0.000 0.275 328 T C 0.673 175.376 174.700 0.005 0.000 0.864 328 T CA -0.014 62.084 62.100 -0.004 0.000 0.796 328 T CB 0.107 68.972 68.868 -0.005 0.000 1.240 328 T HN 0.236 nan 8.240 nan 0.000 0.789 329 Q N 0.000 119.803 119.800 0.004 0.000 2.315 329 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 329 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 329 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 329 Q HN 0.000 nan 8.270 nan 0.000 0.481