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 3l0q_1_B DATA FIRST_RESID 1 DATA SEQUENCE LASYFIGVDV GTGSARAGVF DLQGRXVGQA SREITXFKPK ADFVEQSSEN DATA SEQUENCE IWQAVCNAVR DAVNQADINP IQVKGLGFDA TCSLVVLDKE GNPLTVSPSG DATA SEQUENCE RNEQNVIVWX DHRAITQAER INATKHPVLE FVGGVISPEX QTPKLLWLKQ DATA SEQUENCE HXPNTWSNVG HLFDLPDFLT WRATKDETRS LCSTVCKWTY LGHEDRWDPS DATA SEQUENCE YFKLVGLADL LDNNAAKIGA TVKPXGAPLG HGLSQRAASE XGLIPGTAVS DATA SEQUENCE VSIIDAHAGT IGILGASGVT GENANFDRRI ALIGGTSTAH XAXSRSAHFI DATA SEQUENCE SGIWGPYYSA ILPEYWLNEG GQSATGALID HIIQSHPCYP ALLEQAKNKG DATA SEQUENCE ETIYEALNYI LRQXAGEPEN IAFLTNDIHX LPYFHGNRSP RANPNLTGII DATA SEQUENCE TGLKLSTTPE DXALRYLATI QALALGTRHI IETXNQNGYN IDTXXASGGG DATA SEQUENCE TKNPIFVQEH ANATGCAXLL PEESEAXLLG SAXXGTVAAG VFESLPEAXA DATA SEQUENCE AXSRIGKTVT PQTNKIKAYY DRKYRVFHQX YHDHXRYQAL XQ 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.854 176.870 -0.026 0.000 1.165 1 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 1 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 2 A N 0.052 122.862 122.820 -0.017 0.000 2.366 2 A HA 0.753 5.069 4.320 -0.007 0.000 0.272 2 A C 0.236 177.713 177.584 -0.179 0.000 1.135 2 A CA 0.123 52.103 52.037 -0.096 0.000 0.804 2 A CB 0.418 19.369 19.000 -0.082 0.000 1.064 2 A HN 0.230 nan 8.150 nan 0.000 0.499 3 S N 0.789 116.302 115.700 -0.312 0.000 2.541 3 S HA 0.658 5.124 4.470 -0.007 0.000 0.283 3 S C -1.074 173.114 174.600 -0.687 0.000 1.196 3 S CA -0.041 57.933 58.200 -0.377 0.000 1.062 3 S CB 0.451 63.493 63.200 -0.263 0.000 1.009 3 S HN 0.528 nan 8.310 nan 0.000 0.502 4 Y N 0.642 120.664 120.300 -0.463 0.000 2.570 4 Y HA 0.688 5.234 4.550 -0.007 0.000 0.345 4 Y C -0.693 174.769 175.900 -0.731 0.000 1.014 4 Y CA -1.090 56.812 58.100 -0.329 0.000 1.063 4 Y CB 1.259 39.638 38.460 -0.135 0.000 1.272 4 Y HN 0.549 nan 8.280 nan 0.000 0.477 5 F N 1.531 121.623 119.950 0.237 0.000 2.578 5 F HA 0.636 5.159 4.527 -0.007 0.000 0.311 5 F C -0.744 175.175 175.800 0.198 0.000 1.094 5 F CA -0.856 57.240 58.000 0.160 0.000 0.923 5 F CB 1.603 40.675 39.000 0.121 0.000 1.230 5 F HN 0.123 nan 8.300 nan 0.000 0.450 6 I N 1.517 122.235 120.570 0.247 0.000 2.441 6 I HA 0.649 4.815 4.170 -0.007 0.000 0.295 6 I C 0.149 176.315 176.117 0.081 0.000 0.994 6 I CA -0.640 60.753 61.300 0.155 0.000 1.144 6 I CB 1.973 39.972 38.000 -0.001 0.000 1.314 6 I HN 0.739 nan 8.210 nan 0.000 0.445 7 G N 4.876 113.757 108.800 0.136 0.000 2.415 7 G HA2 0.630 4.586 3.960 -0.007 0.000 0.327 7 G HA3 0.630 4.586 3.960 -0.007 0.000 0.327 7 G C -1.224 173.645 174.900 -0.052 0.000 1.182 7 G CA -0.353 44.751 45.100 0.005 0.000 0.924 7 G HN 0.328 nan 8.290 nan 0.000 0.470 8 V N 1.771 121.577 119.914 -0.181 0.000 2.495 8 V HA 0.472 4.588 4.120 -0.007 0.000 0.298 8 V C -1.047 175.060 176.094 0.022 0.000 1.031 8 V CA -0.599 61.636 62.300 -0.110 0.000 0.871 8 V CB 1.989 33.669 31.823 -0.238 0.000 0.988 8 V HN 0.876 nan 8.190 nan 0.000 0.432 9 D N 3.688 124.125 120.400 0.062 0.000 2.505 9 D HA 0.453 5.089 4.640 -0.007 0.000 0.250 9 D C -1.053 175.309 176.300 0.103 0.000 1.164 9 D CA -0.265 53.786 54.000 0.084 0.000 0.870 9 D CB 1.951 42.785 40.800 0.057 0.000 1.160 9 D HN 0.243 nan 8.370 nan 0.000 0.549 10 V N 4.375 124.372 119.914 0.140 0.000 2.318 10 V HA 0.672 4.788 4.120 -0.007 0.000 0.271 10 V C 1.274 177.445 176.094 0.128 0.000 1.030 10 V CA -0.297 62.092 62.300 0.148 0.000 0.844 10 V CB 0.863 32.807 31.823 0.202 0.000 1.015 10 V HN 0.662 nan 8.190 nan 0.000 0.460 11 G N 3.228 112.092 108.800 0.108 0.000 2.525 11 G HA2 0.321 4.277 3.960 -0.007 0.000 0.287 11 G HA3 0.321 4.277 3.960 -0.007 0.000 0.287 11 G C 0.985 175.979 174.900 0.157 0.000 1.350 11 G CA 0.228 45.390 45.100 0.104 0.000 1.039 11 G HN 0.524 nan 8.290 nan 0.000 0.513 12 T N -0.229 114.446 114.554 0.202 0.000 2.777 12 T HA -0.011 4.334 4.350 -0.007 0.000 0.266 12 T C 2.249 177.039 174.700 0.150 0.000 1.040 12 T CA 1.702 63.963 62.100 0.269 0.000 1.141 12 T CB -0.237 68.851 68.868 0.367 0.000 0.868 12 T HN 0.560 nan 8.240 nan 0.000 0.444 13 G N -0.115 108.752 108.800 0.111 0.000 2.762 13 G HA2 0.347 4.303 3.960 -0.007 0.000 0.209 13 G HA3 0.347 4.303 3.960 -0.007 0.000 0.209 13 G C 0.388 175.320 174.900 0.053 0.000 1.134 13 G CA -0.096 45.044 45.100 0.066 0.000 0.781 13 G HN 0.428 nan 8.290 nan 0.000 0.528 14 S N -1.370 114.369 115.700 0.064 0.000 2.579 14 S HA 0.695 5.161 4.470 -0.007 0.000 0.272 14 S C -0.884 173.756 174.600 0.066 0.000 1.141 14 S CA -0.331 57.901 58.200 0.053 0.000 0.843 14 S CB 1.953 65.175 63.200 0.037 0.000 1.122 14 S HN 0.536 nan 8.310 nan 0.000 0.468 15 A N 1.861 124.716 122.820 0.058 0.000 2.276 15 A HA 0.791 5.107 4.320 -0.007 0.000 0.316 15 A C -0.274 177.331 177.584 0.035 0.000 1.229 15 A CA -0.582 51.493 52.037 0.063 0.000 0.851 15 A CB 0.472 19.511 19.000 0.066 0.000 1.165 15 A HN 0.701 nan 8.150 nan 0.000 0.513 16 R N 0.856 121.378 120.500 0.037 0.000 2.750 16 R HA 0.750 5.086 4.340 -0.007 0.000 0.281 16 R C -0.767 175.538 176.300 0.009 0.000 0.972 16 R CA -0.539 55.571 56.100 0.018 0.000 0.912 16 R CB 2.494 32.810 30.300 0.026 0.000 1.187 16 R HN 0.828 nan 8.270 nan 0.000 0.464 17 A N 0.822 123.635 122.820 -0.013 0.000 2.414 17 A HA 0.828 5.144 4.320 -0.007 0.000 0.306 17 A C -0.818 176.748 177.584 -0.030 0.000 1.054 17 A CA -0.732 51.290 52.037 -0.025 0.000 0.724 17 A CB 2.095 21.058 19.000 -0.062 0.000 1.267 17 A HN 0.758 nan 8.150 nan 0.000 0.418 18 G N -0.093 108.713 108.800 0.009 0.000 2.591 18 G HA2 0.579 4.535 3.960 -0.007 0.000 0.306 18 G HA3 0.579 4.535 3.960 -0.007 0.000 0.306 18 G C -1.428 173.378 174.900 -0.157 0.000 1.334 18 G CA -0.472 44.557 45.100 -0.118 0.000 0.981 18 G HN 0.916 nan 8.290 nan 0.000 0.491 19 V N 1.541 121.228 119.914 -0.378 0.000 2.417 19 V HA 0.616 4.732 4.120 -0.007 0.000 0.291 19 V C -0.915 174.977 176.094 -0.336 0.000 1.024 19 V CA -0.531 61.657 62.300 -0.187 0.000 0.861 19 V CB 0.950 32.670 31.823 -0.171 0.000 0.985 19 V HN 0.576 nan 8.190 nan 0.000 0.436 20 F N 2.593 122.663 119.950 0.199 0.000 2.532 20 F HA 0.529 5.051 4.527 -0.008 0.000 0.321 20 F C 0.390 176.397 175.800 0.346 0.000 1.089 20 F CA -1.003 57.137 58.000 0.233 0.000 0.926 20 F CB 1.641 40.742 39.000 0.169 0.000 1.168 20 F HN 0.672 nan 8.300 nan 0.000 0.459 21 D N 1.112 121.764 120.400 0.419 0.000 2.414 21 D HA 0.062 4.698 4.640 -0.007 0.000 0.259 21 D C 0.958 177.402 176.300 0.240 0.000 1.269 21 D CA -0.421 53.684 54.000 0.175 0.000 1.028 21 D CB 0.441 41.267 40.800 0.044 0.000 1.093 21 D HN 0.405 nan 8.370 nan 0.000 0.545 22 L N -0.727 120.578 121.223 0.137 0.000 2.456 22 L HA -0.063 4.273 4.340 -0.007 0.000 0.224 22 L C 1.552 178.520 176.870 0.163 0.000 1.148 22 L CA 1.367 56.317 54.840 0.183 0.000 0.825 22 L CB -0.830 41.297 42.059 0.113 0.000 0.937 22 L HN 0.453 nan 8.230 nan 0.000 0.450 23 Q N -1.306 118.568 119.800 0.124 0.000 2.247 23 Q HA 0.325 4.661 4.340 -0.007 0.000 0.204 23 Q C 1.217 177.270 176.000 0.088 0.000 0.872 23 Q CA 0.578 56.439 55.803 0.096 0.000 0.951 23 Q CB -0.034 28.747 28.738 0.071 0.000 1.099 23 Q HN 0.360 nan 8.270 nan 0.000 0.501 24 G N 1.492 110.376 108.800 0.140 0.000 2.141 24 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.242 24 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.242 24 G C 0.147 175.231 174.900 0.305 0.000 0.982 24 G CA 0.247 45.438 45.100 0.152 0.000 0.662 24 G HN 0.332 nan 8.290 nan 0.000 0.527 28 G N 0.011 108.665 108.800 -0.243 0.000 2.759 28 G HA2 0.658 4.614 3.960 -0.007 0.000 0.297 28 G HA3 0.658 4.614 3.960 -0.007 0.000 0.297 28 G C -1.892 172.875 174.900 -0.220 0.000 1.434 28 G CA -0.168 44.809 45.100 -0.205 0.000 0.980 28 G HN 0.531 nan 8.290 nan 0.000 0.531 29 Q N -0.173 119.534 119.800 -0.155 0.000 2.391 29 Q HA 0.736 5.072 4.340 -0.007 0.000 0.279 29 Q C -1.305 174.644 176.000 -0.086 0.000 1.028 29 Q CA -0.743 54.985 55.803 -0.125 0.000 0.836 29 Q CB 2.568 31.238 28.738 -0.112 0.000 1.414 29 Q HN 1.391 nan 8.270 nan 0.000 0.397 30 A N 1.371 124.150 122.820 -0.067 0.000 2.599 30 A HA 0.876 5.192 4.320 -0.007 0.000 0.290 30 A C -1.539 176.023 177.584 -0.036 0.000 1.101 30 A CA -0.428 51.578 52.037 -0.052 0.000 0.674 30 A CB 2.206 21.171 19.000 -0.058 0.000 1.277 30 A HN 0.482 nan 8.150 nan 0.000 0.419 31 S N -0.494 115.190 115.700 -0.027 0.000 2.541 31 S HA 0.804 5.270 4.470 -0.007 0.000 0.271 31 S C -1.465 173.127 174.600 -0.013 0.000 1.133 31 S CA -0.632 57.560 58.200 -0.013 0.000 0.876 31 S CB 1.260 64.456 63.200 -0.007 0.000 1.105 31 S HN 0.627 nan 8.310 nan 0.000 0.470 32 R N 2.297 122.795 120.500 -0.004 0.000 2.574 32 R HA 0.387 4.723 4.340 -0.007 0.000 0.288 32 R C -1.239 175.068 176.300 0.011 0.000 1.004 32 R CA -0.783 55.316 56.100 -0.001 0.000 0.895 32 R CB 1.483 31.779 30.300 -0.007 0.000 1.191 32 R HN 0.608 nan 8.270 nan 0.000 0.444 33 E N 2.414 122.618 120.200 0.008 0.000 2.398 33 E HA 0.227 4.572 4.350 -0.007 0.000 0.263 33 E C 0.400 177.009 176.600 0.014 0.000 1.046 33 E CA 0.019 56.425 56.400 0.010 0.000 0.908 33 E CB 0.581 30.280 29.700 -0.001 0.000 0.963 33 E HN 0.464 nan 8.360 nan 0.000 0.431 34 I N -1.966 118.615 120.570 0.018 0.000 2.603 34 I HA 0.539 4.705 4.170 -0.007 0.000 0.300 34 I C -0.062 176.038 176.117 -0.028 0.000 1.017 34 I CA -0.920 60.394 61.300 0.023 0.000 1.098 34 I CB 2.105 40.145 38.000 0.067 0.000 1.279 34 I HN 0.190 nan 8.210 nan 0.000 0.437 38 K N 3.326 123.824 120.400 0.164 0.000 2.687 38 K HA 0.306 4.622 4.320 -0.007 0.000 0.197 38 K C -2.060 174.592 176.600 0.088 0.000 1.049 38 K CA -1.407 54.941 56.287 0.101 0.000 1.030 38 K CB 1.469 33.993 32.500 0.040 0.000 1.261 38 K HN 0.216 nan 8.250 nan 0.000 0.565 39 P HA -0.182 nan 4.420 nan 0.000 0.221 39 P C -0.420 176.846 177.300 -0.057 0.000 1.150 39 P CA 1.134 64.243 63.100 0.015 0.000 0.800 39 P CB 0.223 31.915 31.700 -0.013 0.000 0.787 40 K N -2.542 117.822 120.400 -0.061 0.000 2.672 40 K HA 0.614 4.930 4.320 -0.007 0.000 0.295 40 K C -1.177 175.439 176.600 0.026 0.000 1.042 40 K CA -1.033 55.203 56.287 -0.084 0.000 0.869 40 K CB 0.671 33.029 32.500 -0.238 0.000 1.541 40 K HN -0.151 nan 8.250 nan 0.000 0.396 41 A N 1.158 124.001 122.820 0.038 0.000 2.540 41 A HA 0.166 4.482 4.320 -0.007 0.000 0.239 41 A C 0.072 177.775 177.584 0.199 0.000 1.061 41 A CA 1.257 53.346 52.037 0.088 0.000 0.758 41 A CB -0.649 18.391 19.000 0.067 0.000 0.991 41 A HN 0.871 nan 8.150 nan 0.000 0.502 42 D N -1.275 119.198 120.400 0.123 0.000 2.792 42 D HA -0.161 4.475 4.640 -0.007 0.000 0.192 42 D C -0.531 175.764 176.300 -0.009 0.000 1.007 42 D CA 1.816 55.855 54.000 0.063 0.000 1.020 42 D CB -1.517 39.351 40.800 0.114 0.000 1.089 42 D HN 0.448 nan 8.370 nan 0.000 0.438 43 F N 0.691 120.564 119.950 -0.128 0.000 2.405 43 F HA 0.517 5.039 4.527 -0.007 0.000 0.355 43 F C 0.499 176.223 175.800 -0.127 0.000 1.121 43 F CA -0.668 57.240 58.000 -0.154 0.000 1.112 43 F CB 1.596 40.523 39.000 -0.121 0.000 1.126 43 F HN -0.345 nan 8.300 nan 0.000 0.481 44 V N 3.636 123.507 119.914 -0.071 0.000 2.569 44 V HA 0.458 4.574 4.120 -0.007 0.000 0.301 44 V C -0.618 175.457 176.094 -0.031 0.000 1.044 44 V CA -0.882 61.381 62.300 -0.062 0.000 0.874 44 V CB 1.837 33.545 31.823 -0.192 0.000 1.002 44 V HN 0.683 nan 8.190 nan 0.000 0.424 45 E N 2.984 123.239 120.200 0.091 0.000 2.343 45 E HA 0.717 5.063 4.350 -0.007 0.000 0.270 45 E C -1.182 175.598 176.600 0.299 0.000 0.895 45 E CA -0.770 55.718 56.400 0.146 0.000 0.767 45 E CB 3.112 32.896 29.700 0.140 0.000 1.248 45 E HN 0.696 nan 8.360 nan 0.000 0.440 46 Q N 0.127 120.075 119.800 0.247 0.000 2.892 46 Q HA 0.569 4.905 4.340 -0.007 0.000 0.307 46 Q C -1.267 174.887 176.000 0.257 0.000 1.039 46 Q CA -0.968 55.024 55.803 0.314 0.000 0.792 46 Q CB 2.383 31.225 28.738 0.174 0.000 1.504 46 Q HN 0.365 nan 8.270 nan 0.000 0.487 47 S N -0.514 115.347 115.700 0.268 0.000 2.519 47 S HA 0.235 4.701 4.470 -0.007 0.000 0.309 47 S C 0.509 175.163 174.600 0.091 0.000 1.100 47 S CA -0.185 58.113 58.200 0.164 0.000 1.059 47 S CB 1.134 64.483 63.200 0.248 0.000 1.008 47 S HN 0.700 nan 8.310 nan 0.000 0.478 48 S N 3.657 119.337 115.700 -0.034 0.000 2.402 48 S HA -0.111 4.355 4.470 -0.007 0.000 0.229 48 S C 1.547 176.221 174.600 0.123 0.000 1.021 48 S CA 1.194 59.293 58.200 -0.168 0.000 0.974 48 S CB -0.574 62.175 63.200 -0.750 0.000 0.800 48 S HN 0.791 nan 8.310 nan 0.000 0.484 49 E N 2.839 123.133 120.200 0.157 0.000 2.072 49 E HA -0.137 4.209 4.350 -0.007 0.000 0.191 49 E C 2.017 178.776 176.600 0.265 0.000 0.985 49 E CA 1.392 57.945 56.400 0.256 0.000 0.801 49 E CB -0.667 29.145 29.700 0.187 0.000 0.750 49 E HN 0.651 nan 8.360 nan 0.000 0.452 50 N N 0.241 119.065 118.700 0.206 0.000 2.120 50 N HA -0.167 4.569 4.740 -0.007 0.000 0.188 50 N C 1.973 177.596 175.510 0.188 0.000 1.024 50 N CA 1.610 54.769 53.050 0.181 0.000 0.852 50 N CB -0.134 38.459 38.487 0.177 0.000 1.003 50 N HN 0.281 nan 8.380 nan 0.000 0.424 51 I N -0.035 120.668 120.570 0.222 0.000 2.226 51 I HA -0.231 3.935 4.170 -0.007 0.000 0.245 51 I C 2.356 178.661 176.117 0.314 0.000 1.100 51 I CA 0.844 62.290 61.300 0.244 0.000 1.374 51 I CB -0.376 37.784 38.000 0.267 0.000 1.057 51 I HN 0.388 nan 8.210 nan 0.000 0.413 52 W N 1.930 123.363 121.300 0.222 0.000 2.381 52 W HA -0.257 4.399 4.660 -0.007 0.000 0.301 52 W C 2.489 179.085 176.519 0.128 0.000 1.205 52 W CA 1.689 59.155 57.345 0.202 0.000 1.285 52 W CB -0.122 29.478 29.460 0.233 0.000 1.133 52 W HN 0.259 nan 8.180 nan 0.000 0.521 53 Q N 0.804 120.686 119.800 0.137 0.000 2.096 53 Q HA -0.197 4.139 4.340 -0.007 0.000 0.204 53 Q C 2.352 178.312 176.000 -0.066 0.000 0.982 53 Q CA 2.595 58.399 55.803 0.003 0.000 0.850 53 Q CB -0.517 28.271 28.738 0.084 0.000 0.901 53 Q HN 0.158 nan 8.270 nan 0.000 0.422 54 A N -0.014 122.804 122.820 -0.004 0.000 1.877 54 A HA -0.158 4.158 4.320 -0.007 0.000 0.216 54 A C 2.263 179.805 177.584 -0.070 0.000 1.186 54 A CA 1.652 53.681 52.037 -0.014 0.000 0.620 54 A CB -0.969 18.053 19.000 0.037 0.000 0.822 54 A HN 0.316 nan 8.150 nan 0.000 0.443 55 V N -0.640 119.212 119.914 -0.104 0.000 2.287 55 V HA -0.366 3.750 4.120 -0.007 0.000 0.248 55 V C 2.699 178.615 176.094 -0.297 0.000 1.053 55 V CA 2.236 64.432 62.300 -0.172 0.000 1.027 55 V CB -1.106 30.592 31.823 -0.208 0.000 0.646 55 V HN 0.730 nan 8.190 nan 0.000 0.447 56 C N 0.019 119.039 119.300 -0.467 0.000 2.446 56 C HA -0.109 4.347 4.460 -0.007 0.000 0.277 56 C C 2.677 177.548 174.990 -0.199 0.000 1.275 56 C CA 0.864 59.649 59.018 -0.388 0.000 1.727 56 C CB -1.452 26.030 27.740 -0.429 0.000 2.010 56 C HN 0.627 nan 8.230 nan 0.000 0.486 57 N N 1.340 119.951 118.700 -0.148 0.000 2.142 57 N HA -0.071 4.665 4.740 -0.007 0.000 0.186 57 N C 1.905 177.365 175.510 -0.084 0.000 1.023 57 N CA 1.710 54.706 53.050 -0.091 0.000 0.852 57 N CB -0.587 37.864 38.487 -0.061 0.000 0.998 57 N HN 0.535 nan 8.380 nan 0.000 0.424 58 A N 0.788 123.556 122.820 -0.086 0.000 1.902 58 A HA -0.080 4.236 4.320 -0.007 0.000 0.217 58 A C 2.540 180.074 177.584 -0.084 0.000 1.181 58 A CA 1.315 53.309 52.037 -0.071 0.000 0.623 58 A CB -0.812 18.156 19.000 -0.054 0.000 0.818 58 A HN 0.103 nan 8.150 nan 0.000 0.443 59 V N -0.010 119.841 119.914 -0.105 0.000 2.343 59 V HA -0.268 3.848 4.120 -0.007 0.000 0.247 59 V C 2.657 178.694 176.094 -0.095 0.000 1.051 59 V CA 2.265 64.502 62.300 -0.105 0.000 1.036 59 V CB -0.802 30.949 31.823 -0.120 0.000 0.654 59 V HN 0.531 nan 8.190 nan 0.000 0.451 60 R N -0.128 120.316 120.500 -0.093 0.000 2.081 60 R HA -0.163 4.173 4.340 -0.007 0.000 0.235 60 R C 2.044 178.298 176.300 -0.077 0.000 1.131 60 R CA 1.774 57.827 56.100 -0.079 0.000 0.960 60 R CB -0.412 29.846 30.300 -0.070 0.000 0.856 60 R HN 0.496 nan 8.270 nan 0.000 0.436 61 D N 0.330 120.686 120.400 -0.074 0.000 2.144 61 D HA -0.066 4.570 4.640 -0.007 0.000 0.200 61 D C 1.732 177.982 176.300 -0.082 0.000 0.978 61 D CA 1.305 55.263 54.000 -0.070 0.000 0.833 61 D CB -0.142 40.622 40.800 -0.060 0.000 0.961 61 D HN 0.237 nan 8.370 nan 0.000 0.470 62 A N 0.312 123.077 122.820 -0.090 0.000 1.930 62 A HA -0.088 4.228 4.320 -0.007 0.000 0.217 62 A C 2.428 179.935 177.584 -0.128 0.000 1.175 62 A CA 0.872 52.844 52.037 -0.109 0.000 0.627 62 A CB -0.578 18.356 19.000 -0.110 0.000 0.815 62 A HN 0.134 nan 8.150 nan 0.000 0.443 63 V N 0.957 120.799 119.914 -0.120 0.000 2.358 63 V HA -0.229 3.887 4.120 -0.007 0.000 0.246 63 V C 2.272 178.284 176.094 -0.136 0.000 1.047 63 V CA 2.081 64.299 62.300 -0.138 0.000 1.035 63 V CB -0.919 30.835 31.823 -0.115 0.000 0.658 63 V HN 0.539 nan 8.190 nan 0.000 0.452 64 N N 0.066 118.702 118.700 -0.107 0.000 2.120 64 N HA -0.214 4.522 4.740 -0.007 0.000 0.188 64 N C 1.879 177.329 175.510 -0.101 0.000 1.024 64 N CA 1.594 54.587 53.050 -0.095 0.000 0.852 64 N CB -0.420 38.022 38.487 -0.074 0.000 1.003 64 N HN 0.617 nan 8.380 nan 0.000 0.424 65 Q N 0.381 120.119 119.800 -0.102 0.000 2.124 65 Q HA -0.029 4.307 4.340 -0.007 0.000 0.202 65 Q C 1.664 177.589 176.000 -0.124 0.000 0.977 65 Q CA 1.501 57.243 55.803 -0.101 0.000 0.850 65 Q CB -0.078 28.603 28.738 -0.096 0.000 0.901 65 Q HN 0.367 nan 8.270 nan 0.000 0.429 66 A N 0.641 123.363 122.820 -0.163 0.000 2.121 66 A HA -0.136 4.180 4.320 -0.007 0.000 0.218 66 A C 0.596 178.048 177.584 -0.221 0.000 1.154 66 A CA 1.116 53.022 52.037 -0.219 0.000 0.679 66 A CB -0.285 18.532 19.000 -0.306 0.000 0.795 66 A HN 0.664 nan 8.150 nan 0.000 0.458 67 D N -1.194 119.101 120.400 -0.175 0.000 2.689 67 D HA -0.152 4.484 4.640 -0.007 0.000 0.237 67 D C -0.055 176.136 176.300 -0.182 0.000 1.148 67 D CA 1.240 55.152 54.000 -0.146 0.000 0.656 67 D CB -1.692 39.044 40.800 -0.107 0.000 1.050 67 D HN 0.771 nan 8.370 nan 0.000 0.426 68 I N -3.310 117.118 120.570 -0.237 0.000 2.910 68 I HA 0.521 4.687 4.170 -0.007 0.000 0.310 68 I C 0.307 176.333 176.117 -0.152 0.000 1.043 68 I CA -1.207 59.943 61.300 -0.249 0.000 1.053 68 I CB 1.689 39.397 38.000 -0.487 0.000 1.242 68 I HN -0.129 nan 8.210 nan 0.000 0.452 69 N N 2.847 121.488 118.700 -0.099 0.000 2.530 69 N HA 0.273 5.009 4.740 -0.007 0.000 0.277 69 N C -1.998 173.474 175.510 -0.063 0.000 1.168 69 N CA -1.225 51.786 53.050 -0.065 0.000 0.979 69 N CB 0.867 39.332 38.487 -0.036 0.000 1.141 69 N HN 0.489 nan 8.380 nan 0.000 0.459 70 P HA -0.107 nan 4.420 nan 0.000 0.220 70 P C 1.014 178.289 177.300 -0.041 0.000 1.148 70 P CA 0.619 63.689 63.100 -0.050 0.000 0.803 70 P CB 0.224 31.901 31.700 -0.040 0.000 0.782 71 I N -0.238 120.312 120.570 -0.033 0.000 2.676 71 I HA -0.183 3.983 4.170 -0.007 0.000 0.259 71 I C 2.026 178.122 176.117 -0.035 0.000 1.194 71 I CA 1.422 62.704 61.300 -0.030 0.000 1.473 71 I CB -0.771 37.215 38.000 -0.022 0.000 1.096 71 I HN -0.048 nan 8.210 nan 0.000 0.443 72 Q N -0.461 119.326 119.800 -0.021 0.000 2.224 72 Q HA -0.019 4.317 4.340 -0.007 0.000 0.203 72 Q C 0.643 176.611 176.000 -0.053 0.000 0.970 72 Q CA 0.586 56.393 55.803 0.008 0.000 0.865 72 Q CB -0.193 28.615 28.738 0.117 0.000 0.922 72 Q HN 0.265 nan 8.270 nan 0.000 0.445 73 V N 2.744 122.613 119.914 -0.075 0.000 2.439 73 V HA 0.004 4.120 4.120 -0.007 0.000 0.271 73 V C 0.862 176.845 176.094 -0.185 0.000 1.040 73 V CA 0.416 62.632 62.300 -0.139 0.000 1.002 73 V CB 0.930 32.706 31.823 -0.079 0.000 1.000 73 V HN 0.175 nan 8.190 nan 0.000 0.477 74 K N 3.283 123.459 120.400 -0.374 0.000 2.373 74 K HA 0.353 4.669 4.320 -0.007 0.000 0.200 74 K C 0.582 177.180 176.600 -0.003 0.000 1.054 74 K CA 0.362 56.510 56.287 -0.232 0.000 1.065 74 K CB 1.642 33.949 32.500 -0.322 0.000 0.886 74 K HN 0.778 nan 8.250 nan 0.000 0.546 75 G N 0.862 109.705 108.800 0.071 0.000 2.702 75 G HA2 0.553 4.508 3.960 -0.007 0.000 0.296 75 G HA3 0.553 4.508 3.960 -0.007 0.000 0.296 75 G C -1.943 173.073 174.900 0.194 0.000 1.463 75 G CA -0.635 44.620 45.100 0.259 0.000 0.890 75 G HN -0.042 nan 8.290 nan 0.000 0.534 76 L N 0.418 121.713 121.223 0.119 0.000 2.401 76 L HA 0.867 5.203 4.340 -0.007 0.000 0.266 76 L C 0.562 177.416 176.870 -0.026 0.000 0.991 76 L CA -0.363 54.471 54.840 -0.010 0.000 0.818 76 L CB 2.631 44.657 42.059 -0.056 0.000 1.321 76 L HN 0.872 nan 8.230 nan 0.000 0.413 77 G N 1.109 109.816 108.800 -0.155 0.000 2.524 77 G HA2 0.746 4.702 3.960 -0.007 0.000 0.310 77 G HA3 0.746 4.702 3.960 -0.007 0.000 0.310 77 G C -1.718 173.025 174.900 -0.263 0.000 1.279 77 G CA -0.310 44.745 45.100 -0.076 0.000 0.974 77 G HN 0.220 nan 8.290 nan 0.000 0.484 78 F N 0.643 120.620 119.950 0.045 0.000 2.507 78 F HA 0.484 5.008 4.527 -0.005 0.000 0.325 78 F C -0.118 175.709 175.800 0.045 0.000 1.116 78 F CA -0.618 57.416 58.000 0.057 0.000 0.930 78 F CB 2.786 41.828 39.000 0.071 0.000 1.146 78 F HN 0.648 nan 8.300 nan 0.000 0.447 79 D N 1.547 122.076 120.400 0.215 0.000 2.547 79 D HA 0.865 5.501 4.640 -0.007 0.000 0.231 79 D C -1.246 175.153 176.300 0.165 0.000 1.099 79 D CA -0.672 53.418 54.000 0.151 0.000 0.901 79 D CB 2.151 43.000 40.800 0.082 0.000 1.478 79 D HN 0.743 nan 8.370 nan 0.000 0.471 80 A N 0.205 123.107 122.820 0.136 0.000 2.581 80 A HA 0.754 5.070 4.320 -0.007 0.000 0.290 80 A C -0.160 177.480 177.584 0.093 0.000 1.119 80 A CA -0.444 51.677 52.037 0.139 0.000 0.670 80 A CB 0.685 19.800 19.000 0.193 0.000 1.280 80 A HN 0.963 nan 8.150 nan 0.000 0.425 81 T N -1.562 113.045 114.554 0.087 0.000 2.855 81 T HA 0.328 4.674 4.350 -0.007 0.000 0.314 81 T C 0.692 175.461 174.700 0.115 0.000 1.077 81 T CA 0.294 62.401 62.100 0.012 0.000 1.095 81 T CB -0.211 68.695 68.868 0.063 0.000 0.987 81 T HN 1.642 nan 8.240 nan 0.000 0.546 82 C N 1.841 121.201 119.300 0.101 0.000 2.861 82 C HA 0.579 5.034 4.460 -0.007 0.000 0.542 82 C C 0.745 175.901 174.990 0.277 0.000 1.074 82 C CA -1.231 57.903 59.018 0.193 0.000 1.232 82 C CB -2.408 25.430 27.740 0.163 0.000 1.433 82 C HN 0.741 nan 8.230 nan 0.000 0.606 83 S N 0.948 116.819 115.700 0.286 0.000 2.693 83 S HA 0.688 5.154 4.470 -0.007 0.000 0.276 83 S C -0.423 174.316 174.600 0.233 0.000 1.192 83 S CA -0.455 57.903 58.200 0.264 0.000 0.994 83 S CB 1.209 64.564 63.200 0.258 0.000 1.012 83 S HN 0.704 nan 8.310 nan 0.000 0.550 84 L N 2.368 123.693 121.223 0.170 0.000 2.287 84 L HA 0.595 4.931 4.340 -0.007 0.000 0.287 84 L C -1.236 175.722 176.870 0.147 0.000 1.022 84 L CA -0.310 54.641 54.840 0.185 0.000 0.814 84 L CB 1.004 43.119 42.059 0.092 0.000 1.217 84 L HN 0.378 nan 8.230 nan 0.000 0.420 85 V N 6.097 126.124 119.914 0.187 0.000 2.370 85 V HA 0.500 4.616 4.120 -0.007 0.000 0.283 85 V C -0.255 175.912 176.094 0.121 0.000 1.023 85 V CA -0.630 61.715 62.300 0.075 0.000 0.857 85 V CB 1.661 33.458 31.823 -0.042 0.000 0.985 85 V HN 0.531 nan 8.190 nan 0.000 0.443 86 V N 6.933 126.884 119.914 0.062 0.000 2.459 86 V HA 0.572 4.688 4.120 -0.007 0.000 0.295 86 V C -0.194 175.927 176.094 0.045 0.000 1.029 86 V CA -0.428 61.911 62.300 0.065 0.000 0.874 86 V CB 1.592 33.462 31.823 0.079 0.000 0.985 86 V HN 0.641 nan 8.190 nan 0.000 0.438 87 L N 3.592 124.844 121.223 0.049 0.000 2.371 87 L HA 0.623 4.959 4.340 -0.007 0.000 0.262 87 L C -0.375 176.519 176.870 0.040 0.000 1.006 87 L CA -0.925 53.958 54.840 0.073 0.000 0.818 87 L CB 2.359 44.489 42.059 0.118 0.000 1.354 87 L HN 0.742 nan 8.230 nan 0.000 0.415 88 D N 0.256 120.686 120.400 0.051 0.000 2.440 88 D HA 0.111 4.747 4.640 -0.007 0.000 0.269 88 D C 0.521 176.822 176.300 0.002 0.000 1.249 88 D CA -0.358 53.645 54.000 0.004 0.000 1.055 88 D CB 0.688 41.497 40.800 0.016 0.000 1.104 88 D HN 0.362 nan 8.370 nan 0.000 0.561 89 K N -1.143 119.232 120.400 -0.042 0.000 2.362 89 K HA -0.083 4.233 4.320 -0.007 0.000 0.200 89 K C 1.017 177.638 176.600 0.035 0.000 1.046 89 K CA 1.042 57.291 56.287 -0.065 0.000 0.952 89 K CB -0.014 32.438 32.500 -0.079 0.000 0.753 89 K HN 0.348 nan 8.250 nan 0.000 0.466 90 E N -0.640 119.606 120.200 0.078 0.000 2.479 90 E HA 0.080 4.426 4.350 -0.007 0.000 0.193 90 E C 0.716 177.439 176.600 0.205 0.000 1.049 90 E CA 0.354 56.827 56.400 0.121 0.000 0.870 90 E CB 0.750 30.500 29.700 0.084 0.000 0.944 90 E HN 0.368 nan 8.360 nan 0.000 0.492 91 G N 0.755 109.712 108.800 0.262 0.000 2.143 91 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.249 91 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.249 91 G C -0.084 174.987 174.900 0.285 0.000 0.981 91 G CA -0.099 45.201 45.100 0.333 0.000 0.665 91 G HN 0.190 nan 8.290 nan 0.000 0.528 92 N N 0.833 119.644 118.700 0.186 0.000 2.466 92 N HA 0.526 5.262 4.740 -0.007 0.000 0.294 92 N C -2.773 172.805 175.510 0.112 0.000 1.129 92 N CA -1.693 51.446 53.050 0.149 0.000 0.931 92 N CB 1.349 39.900 38.487 0.107 0.000 1.193 92 N HN -0.053 nan 8.380 nan 0.000 0.500 93 P HA -0.002 nan 4.420 nan 0.000 0.264 93 P C -0.598 176.728 177.300 0.043 0.000 1.183 93 P CA 0.080 63.213 63.100 0.055 0.000 0.763 93 P CB 0.443 32.169 31.700 0.043 0.000 0.807 94 L N 3.479 124.724 121.223 0.036 0.000 2.385 94 L HA 0.472 4.808 4.340 -0.007 0.000 0.273 94 L C -0.044 176.852 176.870 0.043 0.000 0.990 94 L CA -0.339 54.524 54.840 0.037 0.000 0.821 94 L CB 1.940 44.019 42.059 0.034 0.000 1.279 94 L HN 0.187 nan 8.230 nan 0.000 0.412 95 T N 2.867 117.447 114.554 0.043 0.000 2.940 95 T HA 0.259 4.605 4.350 -0.007 0.000 0.309 95 T C 0.917 175.674 174.700 0.094 0.000 1.056 95 T CA 0.387 62.514 62.100 0.045 0.000 1.137 95 T CB 0.384 69.274 68.868 0.037 0.000 0.976 95 T HN 0.729 nan 8.240 nan 0.000 0.547 96 V N 2.006 121.979 119.914 0.099 0.000 3.319 96 V HA 0.484 4.600 4.120 -0.007 0.000 0.317 96 V C 0.562 176.784 176.094 0.214 0.000 1.411 96 V CA -0.340 62.064 62.300 0.173 0.000 1.112 96 V CB 0.120 32.015 31.823 0.120 0.000 1.031 96 V HN 0.633 nan 8.190 nan 0.000 0.448 97 S N 1.233 117.026 115.700 0.154 0.000 2.532 97 S HA 0.655 5.121 4.470 -0.007 0.000 0.301 97 S C -1.550 173.133 174.600 0.139 0.000 1.083 97 S CA -1.210 57.073 58.200 0.138 0.000 1.025 97 S CB 2.043 65.254 63.200 0.017 0.000 1.056 97 S HN 0.250 nan 8.310 nan 0.000 0.494 98 P HA -0.082 nan 4.420 nan 0.000 0.221 98 P C 1.313 178.619 177.300 0.010 0.000 1.145 98 P CA 0.989 64.117 63.100 0.047 0.000 0.795 98 P CB -0.220 31.437 31.700 -0.071 0.000 0.775 99 S N -0.988 114.710 115.700 -0.003 0.000 2.474 99 S HA 0.070 4.535 4.470 -0.007 0.000 0.235 99 S C 1.920 176.510 174.600 -0.015 0.000 0.997 99 S CA 0.992 59.179 58.200 -0.022 0.000 0.949 99 S CB -1.582 61.584 63.200 -0.057 0.000 0.766 99 S HN 0.314 nan 8.310 nan 0.000 0.517 100 G N 1.470 110.272 108.800 0.003 0.000 2.189 100 G HA2 -0.331 3.625 3.960 -0.007 0.000 0.267 100 G HA3 -0.331 3.625 3.960 -0.007 0.000 0.267 100 G C 0.183 175.078 174.900 -0.009 0.000 0.975 100 G CA 0.351 45.457 45.100 0.009 0.000 0.644 100 G HN 0.649 nan 8.290 nan 0.000 0.537 101 R N 0.305 120.779 120.500 -0.043 0.000 2.370 101 R HA 0.269 4.605 4.340 -0.007 0.000 0.309 101 R C 1.258 177.524 176.300 -0.057 0.000 1.059 101 R CA 0.280 56.343 56.100 -0.062 0.000 0.981 101 R CB 0.103 30.330 30.300 -0.122 0.000 0.972 101 R HN 0.437 nan 8.270 nan 0.000 0.437 102 N N 1.977 120.663 118.700 -0.025 0.000 2.364 102 N HA -0.188 4.548 4.740 -0.007 0.000 0.183 102 N C 0.672 176.167 175.510 -0.024 0.000 1.022 102 N CA 0.835 53.879 53.050 -0.010 0.000 0.883 102 N CB 0.157 38.651 38.487 0.012 0.000 0.965 102 N HN 0.519 nan 8.380 nan 0.000 0.438 103 E N 0.882 121.053 120.200 -0.048 0.000 2.160 103 E HA -0.123 4.223 4.350 -0.007 0.000 0.195 103 E C 0.212 176.743 176.600 -0.115 0.000 0.991 103 E CA 0.859 57.227 56.400 -0.053 0.000 0.810 103 E CB 0.070 29.737 29.700 -0.055 0.000 0.742 103 E HN 0.408 nan 8.360 nan 0.000 0.466 104 Q N 1.343 121.018 119.800 -0.208 0.000 2.835 104 Q HA 0.110 4.446 4.340 -0.007 0.000 0.235 104 Q C -0.037 175.915 176.000 -0.080 0.000 1.313 104 Q CA -0.264 55.393 55.803 -0.244 0.000 1.053 104 Q CB 0.078 28.563 28.738 -0.421 0.000 1.443 104 Q HN 0.261 nan 8.270 nan 0.000 0.576 105 N N -0.181 118.498 118.700 -0.035 0.000 2.197 105 N HA 0.056 4.792 4.740 -0.007 0.000 0.228 105 N C -0.688 174.823 175.510 0.001 0.000 1.212 105 N CA -0.016 53.031 53.050 -0.005 0.000 0.883 105 N CB 0.930 39.410 38.487 -0.011 0.000 1.107 105 N HN 0.075 nan 8.380 nan 0.000 0.519 106 V N 1.965 121.886 119.914 0.011 0.000 2.444 106 V HA 0.442 4.558 4.120 -0.007 0.000 0.294 106 V C 0.074 176.186 176.094 0.030 0.000 1.022 106 V CA -0.765 61.550 62.300 0.025 0.000 0.850 106 V CB 1.988 33.831 31.823 0.033 0.000 0.992 106 V HN 0.079 nan 8.190 nan 0.000 0.426 107 I N 5.162 125.740 120.570 0.013 0.000 2.322 107 I HA 0.243 4.409 4.170 -0.007 0.000 0.292 107 I C 0.190 176.296 176.117 -0.018 0.000 1.060 107 I CA -0.360 60.912 61.300 -0.047 0.000 1.309 107 I CB 1.363 39.300 38.000 -0.104 0.000 1.415 107 I HN 0.317 nan 8.210 nan 0.000 0.492 108 V N 6.871 126.755 119.914 -0.051 0.000 2.963 108 V HA -0.010 4.106 4.120 -0.007 0.000 0.306 108 V C 0.564 176.613 176.094 -0.075 0.000 1.077 108 V CA -0.496 61.782 62.300 -0.037 0.000 1.124 108 V CB 0.389 32.133 31.823 -0.132 0.000 0.987 108 V HN 0.768 nan 8.190 nan 0.000 0.487 112 H N 1.891 120.787 119.070 -0.291 0.000 2.492 112 H HA 0.161 4.713 4.556 -0.007 0.000 0.264 112 H C 1.529 176.670 175.328 -0.312 0.000 1.150 112 H CA -0.234 55.680 56.048 -0.224 0.000 0.962 112 H CB 0.927 30.623 29.762 -0.109 0.000 1.766 112 H HN 0.269 nan 8.280 nan 0.000 0.589 113 R N 0.269 120.463 120.500 -0.511 0.000 2.189 113 R HA 0.062 4.398 4.340 -0.007 0.000 0.223 113 R C 1.283 177.329 176.300 -0.422 0.000 1.092 113 R CA 1.199 56.848 56.100 -0.752 0.000 0.989 113 R CB 0.063 29.260 30.300 -1.838 0.000 0.876 113 R HN 0.117 nan 8.270 nan 0.000 0.457 114 A N 0.975 123.617 122.820 -0.297 0.000 2.462 114 A HA 0.285 4.601 4.320 -0.007 0.000 0.261 114 A C 1.541 179.134 177.584 0.016 0.000 1.323 114 A CA -0.456 51.550 52.037 -0.052 0.000 0.913 114 A CB -0.337 18.631 19.000 -0.054 0.000 1.028 114 A HN 0.255 nan 8.150 nan 0.000 0.511 115 I N -0.449 120.118 120.570 -0.004 0.000 2.151 115 I HA -0.291 3.875 4.170 -0.007 0.000 0.243 115 I C 2.613 178.753 176.117 0.037 0.000 1.080 115 I CA 2.012 63.312 61.300 0.000 0.000 1.339 115 I CB -0.386 37.611 38.000 -0.006 0.000 1.039 115 I HN 0.303 nan 8.210 nan 0.000 0.409 116 T N -0.285 114.316 114.554 0.079 0.000 2.720 116 T HA -0.250 4.096 4.350 -0.007 0.000 0.268 116 T C 1.838 176.579 174.700 0.069 0.000 1.037 116 T CA 1.406 63.555 62.100 0.082 0.000 1.144 116 T CB -0.193 68.749 68.868 0.123 0.000 0.864 116 T HN 0.303 nan 8.240 nan 0.000 0.444 117 Q N 0.655 120.510 119.800 0.091 0.000 2.167 117 Q HA 0.207 4.543 4.340 -0.007 0.000 0.202 117 Q C 2.462 178.481 176.000 0.031 0.000 0.970 117 Q CA 1.287 57.125 55.803 0.058 0.000 0.855 117 Q CB -0.514 28.279 28.738 0.091 0.000 0.911 117 Q HN 0.560 nan 8.270 nan 0.000 0.438 118 A N 0.564 123.403 122.820 0.032 0.000 1.930 118 A HA -0.198 4.118 4.320 -0.007 0.000 0.217 118 A C 1.865 179.466 177.584 0.029 0.000 1.175 118 A CA 1.401 53.452 52.037 0.024 0.000 0.627 118 A CB -0.330 18.678 19.000 0.013 0.000 0.815 118 A HN 0.357 nan 8.150 nan 0.000 0.443 119 E N -0.712 119.504 120.200 0.027 0.000 2.072 119 E HA -0.198 4.148 4.350 -0.007 0.000 0.191 119 E C 2.282 178.896 176.600 0.024 0.000 0.985 119 E CA 1.191 57.607 56.400 0.027 0.000 0.801 119 E CB -0.172 29.544 29.700 0.025 0.000 0.750 119 E HN 0.625 nan 8.360 nan 0.000 0.452 120 R N 1.024 121.534 120.500 0.017 0.000 2.091 120 R HA -0.164 4.171 4.340 -0.007 0.000 0.238 120 R C 2.220 178.523 176.300 0.006 0.000 1.136 120 R CA 1.370 57.472 56.100 0.005 0.000 0.959 120 R CB -0.264 30.029 30.300 -0.012 0.000 0.856 120 R HN 0.144 nan 8.270 nan 0.000 0.437 121 I N 1.283 121.860 120.570 0.012 0.000 2.179 121 I HA -0.289 3.877 4.170 -0.007 0.000 0.242 121 I C 1.771 177.933 176.117 0.075 0.000 1.088 121 I CA 1.179 62.499 61.300 0.034 0.000 1.357 121 I CB -0.397 37.637 38.000 0.057 0.000 1.051 121 I HN 0.280 nan 8.210 nan 0.000 0.409 122 N N 1.090 119.829 118.700 0.064 0.000 2.223 122 N HA -0.118 4.618 4.740 -0.007 0.000 0.185 122 N C 1.842 177.389 175.510 0.061 0.000 1.016 122 N CA 1.471 54.563 53.050 0.070 0.000 0.863 122 N CB -0.348 38.173 38.487 0.056 0.000 0.983 122 N HN 0.344 nan 8.380 nan 0.000 0.429 123 A N 0.416 123.263 122.820 0.045 0.000 2.070 123 A HA -0.134 4.182 4.320 -0.007 0.000 0.220 123 A C 2.286 179.896 177.584 0.043 0.000 1.159 123 A CA 2.011 54.069 52.037 0.036 0.000 0.656 123 A CB -0.957 18.057 19.000 0.023 0.000 0.800 123 A HN 0.508 nan 8.150 nan 0.000 0.453 124 T N -3.718 110.872 114.554 0.060 0.000 2.995 124 T HA -0.058 4.288 4.350 -0.007 0.000 0.269 124 T C 0.864 175.622 174.700 0.097 0.000 1.091 124 T CA 1.060 63.206 62.100 0.078 0.000 1.128 124 T CB -0.273 68.657 68.868 0.103 0.000 0.891 124 T HN 0.388 nan 8.240 nan 0.000 0.492 125 K N 1.206 121.664 120.400 0.098 0.000 3.016 125 K HA -0.188 4.128 4.320 -0.007 0.000 0.262 125 K C 0.069 176.728 176.600 0.099 0.000 1.043 125 K CA 0.670 57.004 56.287 0.079 0.000 0.761 125 K CB -2.582 29.939 32.500 0.033 0.000 1.230 125 K HN 0.812 nan 8.250 nan 0.000 0.485 126 H N 0.973 120.103 119.070 0.100 0.000 2.871 126 H HA 0.028 4.580 4.556 -0.006 0.000 0.355 126 H C -1.445 173.939 175.328 0.094 0.000 1.092 126 H CA -0.900 55.227 56.048 0.131 0.000 1.420 126 H CB 1.049 30.970 29.762 0.264 0.000 1.400 126 H HN -0.174 nan 8.280 nan 0.000 0.604 127 P HA -0.204 nan 4.420 nan 0.000 0.217 127 P C 1.652 179.068 177.300 0.194 0.000 1.148 127 P CA 1.922 64.985 63.100 -0.061 0.000 0.834 127 P CB 0.026 31.638 31.700 -0.147 0.000 0.783 128 V N -3.544 116.657 119.914 0.478 0.000 2.759 128 V HA -0.148 3.968 4.120 -0.007 0.000 0.256 128 V C 1.916 178.187 176.094 0.295 0.000 1.080 128 V CA 1.402 63.940 62.300 0.396 0.000 1.101 128 V CB -1.654 30.209 31.823 0.068 0.000 0.698 128 V HN 0.041 nan 8.190 nan 0.000 0.477 129 L N 0.080 121.412 121.223 0.181 0.000 2.362 129 L HA -0.058 4.278 4.340 -0.007 0.000 0.219 129 L C 2.656 179.587 176.870 0.102 0.000 1.134 129 L CA 1.441 56.355 54.840 0.123 0.000 0.807 129 L CB -0.800 41.328 42.059 0.114 0.000 0.927 129 L HN 0.401 nan 8.230 nan 0.000 0.447 130 E N -0.062 120.155 120.200 0.028 0.000 2.401 130 E HA -0.164 4.182 4.350 -0.007 0.000 0.199 130 E C 1.585 178.181 176.600 -0.008 0.000 1.023 130 E CA 0.924 57.278 56.400 -0.076 0.000 0.859 130 E CB 0.014 29.538 29.700 -0.294 0.000 0.780 130 E HN 0.491 nan 8.360 nan 0.000 0.523 131 F N -0.374 119.710 119.950 0.223 0.000 2.776 131 F HA -0.006 4.517 4.527 -0.006 0.000 0.300 131 F C 1.512 177.322 175.800 0.017 0.000 1.116 131 F CA 0.147 58.212 58.000 0.108 0.000 1.375 131 F CB 0.661 39.751 39.000 0.151 0.000 1.109 131 F HN -0.129 nan 8.300 nan 0.000 0.585 132 V N -2.818 117.185 119.914 0.149 0.000 2.843 132 V HA 0.640 4.756 4.120 -0.007 0.000 0.366 132 V C 1.066 177.235 176.094 0.126 0.000 1.283 132 V CA -0.141 62.088 62.300 -0.118 0.000 1.303 132 V CB -0.102 31.507 31.823 -0.358 0.000 1.418 132 V HN 0.347 nan 8.190 nan 0.000 0.598 133 G N 0.291 109.243 108.800 0.253 0.000 2.187 133 G HA2 -0.032 3.924 3.960 -0.007 0.000 0.261 133 G HA3 -0.032 3.924 3.960 -0.007 0.000 0.261 133 G C 1.400 176.393 174.900 0.154 0.000 1.000 133 G CA 0.703 45.953 45.100 0.250 0.000 0.718 133 G HN 2.271 nan 8.290 nan 0.000 0.519 134 G N -3.043 105.823 108.800 0.109 0.000 2.184 134 G HA2 -0.034 3.922 3.960 -0.007 0.000 0.264 134 G HA3 -0.034 3.922 3.960 -0.007 0.000 0.264 134 G C 0.329 175.279 174.900 0.083 0.000 0.975 134 G CA 0.709 45.855 45.100 0.077 0.000 0.642 134 G HN 1.758 nan 8.290 nan 0.000 0.536 135 V N 1.526 121.502 119.914 0.104 0.000 2.340 135 V HA 0.493 4.609 4.120 -0.007 0.000 0.277 135 V C 0.601 176.743 176.094 0.081 0.000 1.017 135 V CA -0.804 61.555 62.300 0.099 0.000 0.820 135 V CB 1.492 33.389 31.823 0.123 0.000 1.028 135 V HN 0.416 nan 8.190 nan 0.000 0.436 136 I N 3.211 123.809 120.570 0.046 0.000 2.692 136 I HA 0.161 4.327 4.170 -0.007 0.000 0.284 136 I C 0.950 177.082 176.117 0.026 0.000 1.159 136 I CA 0.839 62.142 61.300 0.004 0.000 1.423 136 I CB 1.221 39.232 38.000 0.018 0.000 1.380 136 I HN 0.700 nan 8.210 nan 0.000 0.580 137 S N 7.385 123.091 115.700 0.009 0.000 2.586 137 S HA 0.419 4.885 4.470 -0.007 0.000 0.274 137 S C -1.523 173.088 174.600 0.019 0.000 1.281 137 S CA -1.361 56.873 58.200 0.055 0.000 1.035 137 S CB 1.300 64.583 63.200 0.138 0.000 0.962 137 S HN 0.483 nan 8.310 nan 0.000 0.512 138 P HA -0.007 nan 4.420 nan 0.000 0.222 138 P C 0.054 177.369 177.300 0.025 0.000 1.147 138 P CA 0.850 63.936 63.100 -0.024 0.000 0.790 138 P CB 0.047 31.687 31.700 -0.101 0.000 0.780 142 T N -0.262 114.148 114.554 -0.240 0.000 2.788 142 T HA -0.026 4.320 4.350 -0.007 0.000 0.268 142 T C -1.078 173.592 174.700 -0.050 0.000 1.044 142 T CA 1.505 63.552 62.100 -0.089 0.000 1.139 142 T CB -1.124 67.772 68.868 0.047 0.000 0.867 142 T HN 0.006 nan 8.240 nan 0.000 0.454 143 P HA 0.032 nan 4.420 nan 0.000 0.217 143 P C 1.519 178.831 177.300 0.021 0.000 1.150 143 P CA 1.144 64.241 63.100 -0.006 0.000 0.832 143 P CB -0.056 31.641 31.700 -0.005 0.000 0.787 144 K N -0.653 119.732 120.400 -0.025 0.000 2.097 144 K HA -0.062 4.254 4.320 -0.007 0.000 0.205 144 K C 2.033 178.692 176.600 0.098 0.000 1.050 144 K CA 1.070 57.359 56.287 0.004 0.000 0.938 144 K CB -0.658 31.795 32.500 -0.080 0.000 0.718 144 K HN 0.127 nan 8.250 nan 0.000 0.442 145 L N 0.505 121.754 121.223 0.044 0.000 2.017 145 L HA -0.205 4.131 4.340 -0.007 0.000 0.208 145 L C 2.362 179.191 176.870 -0.068 0.000 1.073 145 L CA 0.605 55.518 54.840 0.121 0.000 0.745 145 L CB -0.463 41.711 42.059 0.191 0.000 0.894 145 L HN 0.166 nan 8.230 nan 0.000 0.432 146 L N -0.680 120.495 121.223 -0.079 0.000 2.046 146 L HA -0.224 4.112 4.340 -0.007 0.000 0.208 146 L C 2.254 179.038 176.870 -0.143 0.000 1.077 146 L CA 1.760 56.490 54.840 -0.183 0.000 0.747 146 L CB -0.784 41.205 42.059 -0.116 0.000 0.896 146 L HN 0.305 nan 8.230 nan 0.000 0.432 147 W N -0.205 121.020 121.300 -0.125 0.000 2.335 147 W HA -0.264 4.391 4.660 -0.008 0.000 0.311 147 W C 2.315 178.828 176.519 -0.010 0.000 1.213 147 W CA 2.103 59.447 57.345 -0.002 0.000 1.274 147 W CB -0.180 29.285 29.460 0.007 0.000 1.148 147 W HN 0.132 nan 8.180 nan 0.000 0.498 148 L N 0.577 121.978 121.223 0.297 0.000 2.093 148 L HA -0.210 4.126 4.340 -0.007 0.000 0.208 148 L C 2.626 179.360 176.870 -0.227 0.000 1.085 148 L CA 1.827 56.794 54.840 0.211 0.000 0.755 148 L CB -0.854 41.446 42.059 0.401 0.000 0.904 148 L HN -0.024 nan 8.230 nan 0.000 0.435 149 K N -0.118 119.839 120.400 -0.739 0.000 2.097 149 K HA -0.220 4.096 4.320 -0.007 0.000 0.206 149 K C 2.065 178.231 176.600 -0.723 0.000 1.049 149 K CA 1.429 56.919 56.287 -1.327 0.000 0.933 149 K CB 0.062 31.413 32.500 -1.914 0.000 0.717 149 K HN 0.362 nan 8.250 nan 0.000 0.442 150 Q N -0.789 118.630 119.800 -0.633 0.000 2.049 150 Q HA -0.055 4.281 4.340 -0.007 0.000 0.198 150 Q C 0.630 176.182 176.000 -0.747 0.000 0.971 150 Q CA 0.899 56.298 55.803 -0.674 0.000 0.833 150 Q CB 0.070 28.336 28.738 -0.787 0.000 0.896 150 Q HN 0.407 nan 8.270 nan 0.000 0.434 154 N N 0.310 119.055 118.700 0.076 0.000 2.142 154 N HA -0.107 4.629 4.740 -0.007 0.000 0.186 154 N C 1.522 177.082 175.510 0.085 0.000 1.023 154 N CA 2.183 55.274 53.050 0.068 0.000 0.852 154 N CB -0.176 38.339 38.487 0.046 0.000 0.998 154 N HN 0.097 nan 8.380 nan 0.000 0.424 155 T N -0.307 114.314 114.554 0.112 0.000 2.652 155 T HA -0.193 4.153 4.350 -0.007 0.000 0.267 155 T C 1.329 176.115 174.700 0.144 0.000 1.039 155 T CA 1.250 63.423 62.100 0.122 0.000 1.153 155 T CB -0.538 68.425 68.868 0.159 0.000 0.863 155 T HN 0.416 nan 8.240 nan 0.000 0.428 156 W N 1.620 122.917 121.300 -0.006 0.000 2.321 156 W HA -0.200 4.458 4.660 -0.003 0.000 0.306 156 W C 2.328 178.827 176.519 -0.033 0.000 1.217 156 W CA 1.476 58.809 57.345 -0.020 0.000 1.257 156 W CB -0.345 29.095 29.460 -0.033 0.000 1.145 156 W HN 0.258 nan 8.180 nan 0.000 0.509 157 S N 0.374 116.122 115.700 0.080 0.000 2.419 157 S HA -0.149 4.317 4.470 -0.007 0.000 0.233 157 S C 1.126 175.670 174.600 -0.093 0.000 1.016 157 S CA 1.040 59.226 58.200 -0.024 0.000 0.974 157 S CB -0.345 62.869 63.200 0.023 0.000 0.786 157 S HN 0.299 nan 8.310 nan 0.000 0.492 158 N N 0.960 119.614 118.700 -0.077 0.000 2.236 158 N HA 0.160 4.896 4.740 -0.007 0.000 0.196 158 N C -0.351 175.083 175.510 -0.127 0.000 1.114 158 N CA 0.067 53.069 53.050 -0.081 0.000 0.859 158 N CB 0.515 38.985 38.487 -0.029 0.000 0.982 158 N HN 0.150 nan 8.380 nan 0.000 0.493 159 V N 0.765 120.553 119.914 -0.210 0.000 2.599 159 V HA 0.066 4.182 4.120 -0.007 0.000 0.300 159 V C 1.554 177.465 176.094 -0.305 0.000 1.034 159 V CA 0.599 62.739 62.300 -0.266 0.000 1.115 159 V CB 1.165 32.721 31.823 -0.446 0.000 0.934 159 V HN 0.289 nan 8.190 nan 0.000 0.485 160 G N 4.020 112.642 108.800 -0.298 0.000 2.724 160 G HA2 0.144 4.100 3.960 -0.007 0.000 0.205 160 G HA3 0.144 4.100 3.960 -0.007 0.000 0.205 160 G C 0.436 174.827 174.900 -0.849 0.000 1.112 160 G CA 0.038 44.828 45.100 -0.516 0.000 0.793 160 G HN 0.682 nan 8.290 nan 0.000 0.526 161 H N -0.794 118.068 119.070 -0.347 0.000 2.954 161 H HA 0.401 4.953 4.556 -0.007 0.000 0.361 161 H C -1.423 173.640 175.328 -0.442 0.000 1.122 161 H CA -0.531 55.179 56.048 -0.563 0.000 1.217 161 H CB 2.051 31.328 29.762 -0.808 0.000 1.776 161 H HN -0.071 nan 8.280 nan 0.000 0.533 162 L N 3.728 124.743 121.223 -0.346 0.000 2.353 162 L HA 0.348 4.684 4.340 -0.007 0.000 0.270 162 L C -1.029 175.829 176.870 -0.020 0.000 1.003 162 L CA -0.425 54.396 54.840 -0.031 0.000 0.862 162 L CB 0.574 42.719 42.059 0.142 0.000 1.221 162 L HN 0.293 nan 8.230 nan 0.000 0.430 163 F N 0.696 120.755 119.950 0.180 0.000 2.469 163 F HA 0.306 4.828 4.527 -0.010 0.000 0.332 163 F C 0.625 176.626 175.800 0.335 0.000 1.103 163 F CA -0.775 57.299 58.000 0.124 0.000 0.979 163 F CB 1.623 40.677 39.000 0.089 0.000 1.137 163 F HN 0.370 nan 8.300 nan 0.000 0.463 164 D N 1.724 122.456 120.400 0.553 0.000 2.414 164 D HA 0.065 4.701 4.640 -0.007 0.000 0.242 164 D C 1.199 177.724 176.300 0.375 0.000 1.129 164 D CA 0.031 54.361 54.000 0.550 0.000 0.885 164 D CB 0.914 42.011 40.800 0.495 0.000 1.198 164 D HN 0.472 nan 8.370 nan 0.000 0.437 165 L N 6.073 127.487 121.223 0.319 0.000 2.021 165 L HA -0.106 4.230 4.340 -0.007 0.000 0.215 165 L C -1.143 175.881 176.870 0.257 0.000 1.074 165 L CA 2.039 57.049 54.840 0.284 0.000 0.760 165 L CB -1.235 40.972 42.059 0.246 0.000 0.889 165 L HN 0.558 nan 8.230 nan 0.000 0.433 166 P HA -0.134 nan 4.420 nan 0.000 0.215 166 P C 1.077 178.407 177.300 0.051 0.000 1.153 166 P CA 1.702 64.885 63.100 0.139 0.000 0.853 166 P CB -0.119 31.646 31.700 0.108 0.000 0.788 167 D N -1.523 118.908 120.400 0.053 0.000 2.144 167 D HA -0.151 4.485 4.640 -0.007 0.000 0.199 167 D C 1.717 177.817 176.300 -0.333 0.000 0.984 167 D CA 0.845 54.827 54.000 -0.030 0.000 0.834 167 D CB -0.837 40.041 40.800 0.130 0.000 0.955 167 D HN 0.155 nan 8.370 nan 0.000 0.465 168 F N 1.644 121.335 119.950 -0.432 0.000 2.134 168 F HA -0.149 4.373 4.527 -0.007 0.000 0.299 168 F C 2.038 177.589 175.800 -0.416 0.000 1.097 168 F CA 1.127 58.710 58.000 -0.695 0.000 1.264 168 F CB -0.404 38.440 39.000 -0.260 0.000 1.001 168 F HN -0.133 nan 8.300 nan 0.000 0.479 169 L N 0.195 121.190 121.223 -0.381 0.000 2.046 169 L HA -0.228 4.108 4.340 -0.007 0.000 0.208 169 L C 2.676 179.020 176.870 -0.876 0.000 1.077 169 L CA 1.982 56.474 54.840 -0.580 0.000 0.747 169 L CB -1.448 40.465 42.059 -0.244 0.000 0.896 169 L HN 0.364 nan 8.230 nan 0.000 0.432 170 T N -3.688 110.483 114.554 -0.638 0.000 2.857 170 T HA -0.246 4.100 4.350 -0.007 0.000 0.266 170 T C 1.487 175.918 174.700 -0.449 0.000 1.048 170 T CA 0.731 62.521 62.100 -0.515 0.000 1.139 170 T CB -0.671 68.071 68.868 -0.211 0.000 0.874 170 T HN 0.529 nan 8.240 nan 0.000 0.455 171 W N 2.404 123.296 121.300 -0.679 0.000 2.355 171 W HA 0.003 4.668 4.660 0.008 0.000 0.309 171 W C 2.566 178.637 176.519 -0.748 0.000 1.206 171 W CA 1.040 57.993 57.345 -0.654 0.000 1.284 171 W CB -0.268 28.689 29.460 -0.839 0.000 1.145 171 W HN 0.057 nan 8.180 nan 0.000 0.502 172 R N 1.086 120.911 120.500 -1.124 0.000 2.120 172 R HA -0.090 4.246 4.340 -0.007 0.000 0.234 172 R C 2.073 177.603 176.300 -1.283 0.000 1.123 172 R CA 2.010 57.160 56.100 -1.584 0.000 0.975 172 R CB -1.189 27.855 30.300 -2.093 0.000 0.866 172 R HN 0.234 nan 8.270 nan 0.000 0.446 173 A N -1.498 120.798 122.820 -0.873 0.000 2.016 173 A HA -0.025 4.291 4.320 -0.007 0.000 0.217 173 A C 1.770 179.182 177.584 -0.287 0.000 1.162 173 A CA 1.578 53.402 52.037 -0.355 0.000 0.662 173 A CB -0.231 18.668 19.000 -0.169 0.000 0.812 173 A HN 0.524 nan 8.150 nan 0.000 0.450 174 T N -5.939 108.375 114.554 -0.399 0.000 2.986 174 T HA 0.231 4.577 4.350 -0.007 0.000 0.264 174 T C 0.707 175.203 174.700 -0.341 0.000 0.964 174 T CA 0.638 62.573 62.100 -0.274 0.000 0.895 174 T CB -0.042 68.720 68.868 -0.176 0.000 1.163 174 T HN 0.428 nan 8.240 nan 0.000 0.517 175 K N 0.587 120.631 120.400 -0.593 0.000 3.529 175 K HA -0.169 4.147 4.320 -0.007 0.000 0.313 175 K C -0.436 176.042 176.600 -0.204 0.000 1.316 175 K CA 1.305 57.247 56.287 -0.576 0.000 0.988 175 K CB -1.527 30.777 32.500 -0.327 0.000 1.252 175 K HN 0.518 nan 8.250 nan 0.000 0.438 176 D N 1.572 121.898 120.400 -0.122 0.000 2.295 176 D HA 0.083 4.719 4.640 -0.007 0.000 0.248 176 D C 0.509 176.944 176.300 0.225 0.000 1.154 176 D CA 0.086 54.102 54.000 0.027 0.000 0.857 176 D CB 0.821 41.589 40.800 -0.053 0.000 1.117 176 D HN 0.148 nan 8.370 nan 0.000 0.468 177 E N 1.489 121.860 120.200 0.285 0.000 2.511 177 E HA 0.006 4.352 4.350 -0.007 0.000 0.196 177 E C 0.271 176.970 176.600 0.165 0.000 1.066 177 E CA 0.230 56.814 56.400 0.307 0.000 0.871 177 E CB 0.256 30.083 29.700 0.212 0.000 0.863 177 E HN 0.393 nan 8.360 nan 0.000 0.520 178 T N 2.016 116.622 114.554 0.087 0.000 2.940 178 T HA 0.091 4.437 4.350 -0.007 0.000 0.309 178 T C 0.384 175.085 174.700 0.003 0.000 1.056 178 T CA -0.007 62.100 62.100 0.012 0.000 1.137 178 T CB 0.568 69.427 68.868 -0.016 0.000 0.976 178 T HN -0.040 nan 8.240 nan 0.000 0.547 179 R N 1.448 121.904 120.500 -0.073 0.000 2.720 179 R HA 0.537 4.873 4.340 -0.007 0.000 0.272 179 R C 0.222 176.417 176.300 -0.175 0.000 0.991 179 R CA -0.782 55.246 56.100 -0.119 0.000 1.010 179 R CB 1.276 31.445 30.300 -0.217 0.000 1.141 179 R HN 0.602 nan 8.270 nan 0.000 0.494 180 S N 0.407 116.007 115.700 -0.168 0.000 2.562 180 S HA 0.188 4.654 4.470 -0.007 0.000 0.275 180 S C 1.605 176.055 174.600 -0.250 0.000 1.281 180 S CA -0.568 57.530 58.200 -0.170 0.000 1.045 180 S CB 0.494 63.625 63.200 -0.115 0.000 0.962 180 S HN 0.542 nan 8.310 nan 0.000 0.503 181 L N 3.324 124.410 121.223 -0.228 0.000 2.191 181 L HA -0.088 4.248 4.340 -0.007 0.000 0.212 181 L C 2.606 179.361 176.870 -0.192 0.000 1.103 181 L CA 0.954 55.657 54.840 -0.229 0.000 0.769 181 L CB -0.517 41.448 42.059 -0.157 0.000 0.908 181 L HN 0.876 nan 8.230 nan 0.000 0.438 182 C N -0.778 118.411 119.300 -0.185 0.000 2.496 182 C HA -0.162 4.294 4.460 -0.007 0.000 0.281 182 C C 3.172 178.025 174.990 -0.228 0.000 1.250 182 C CA 1.487 60.365 59.018 -0.233 0.000 1.717 182 C CB -0.483 27.101 27.740 -0.260 0.000 2.082 182 C HN 0.518 nan 8.230 nan 0.000 0.472 183 S N 0.537 116.143 115.700 -0.158 0.000 2.365 183 S HA -0.217 4.249 4.470 -0.007 0.000 0.225 183 S C 1.948 176.580 174.600 0.053 0.000 1.039 183 S CA 2.420 60.605 58.200 -0.026 0.000 1.033 183 S CB -0.825 62.384 63.200 0.014 0.000 0.887 183 S HN 0.936 nan 8.310 nan 0.000 0.447 184 T N 0.066 114.539 114.554 -0.134 0.000 2.777 184 T HA 0.013 4.359 4.350 -0.007 0.000 0.266 184 T C 1.774 176.534 174.700 0.101 0.000 1.040 184 T CA 1.212 63.259 62.100 -0.087 0.000 1.141 184 T CB -0.674 67.895 68.868 -0.498 0.000 0.868 184 T HN 0.195 nan 8.240 nan 0.000 0.444 185 V N 0.730 120.629 119.914 -0.025 0.000 2.453 185 V HA -0.090 4.026 4.120 -0.007 0.000 0.247 185 V C 3.036 179.038 176.094 -0.152 0.000 1.048 185 V CA 1.303 63.604 62.300 0.001 0.000 1.049 185 V CB -0.713 31.102 31.823 -0.014 0.000 0.672 185 V HN 0.651 nan 8.190 nan 0.000 0.457 186 C N -0.493 118.617 119.300 -0.316 0.000 2.485 186 C HA 0.065 4.521 4.460 -0.007 0.000 0.278 186 C C 2.311 177.168 174.990 -0.221 0.000 1.356 186 C CA 0.380 59.015 59.018 -0.638 0.000 1.747 186 C CB -0.552 26.874 27.740 -0.523 0.000 2.001 186 C HN 0.444 nan 8.230 nan 0.000 0.501 187 K N -1.865 118.565 120.400 0.050 0.000 2.440 187 K HA 0.116 4.431 4.320 -0.007 0.000 0.207 187 K C 0.503 177.186 176.600 0.138 0.000 1.112 187 K CA 0.312 56.664 56.287 0.108 0.000 1.036 187 K CB 0.143 32.740 32.500 0.161 0.000 0.935 187 K HN 0.536 nan 8.250 nan 0.000 0.564 188 W N 1.636 123.021 121.300 0.141 0.000 2.714 188 W HA 0.033 4.689 4.660 -0.006 0.000 0.353 188 W C 0.554 177.300 176.519 0.378 0.000 0.999 188 W CA 0.578 58.107 57.345 0.308 0.000 1.629 188 W CB 0.198 29.973 29.460 0.525 0.000 1.106 188 W HN 0.194 nan 8.180 nan 0.000 0.545 189 T N -3.836 110.940 114.554 0.369 0.000 5.975 189 T HA -0.362 3.984 4.350 -0.007 0.000 0.273 189 T C 0.083 174.951 174.700 0.280 0.000 2.189 189 T CA 0.705 62.920 62.100 0.192 0.000 3.660 189 T CB -2.622 66.140 68.868 -0.177 0.000 1.044 189 T HN 0.176 nan 8.240 nan 0.000 1.166 190 Y N 2.310 122.710 120.300 0.168 0.000 2.810 190 Y HA 0.442 4.989 4.550 -0.005 0.000 0.332 190 Y C 0.885 176.671 175.900 -0.190 0.000 1.243 190 Y CA -0.262 57.701 58.100 -0.228 0.000 1.537 190 Y CB 0.362 38.430 38.460 -0.654 0.000 1.265 190 Y HN 0.490 nan 8.280 nan 0.000 0.572 191 L N 7.637 128.496 121.223 -0.605 0.000 2.334 191 L HA 0.160 4.496 4.340 -0.007 0.000 0.286 191 L C 1.483 178.004 176.870 -0.581 0.000 1.108 191 L CA 0.198 54.692 54.840 -0.575 0.000 0.875 191 L CB 0.242 41.930 42.059 -0.618 0.000 1.246 191 L HN 1.036 nan 8.230 nan 0.000 0.439 192 G N 1.857 110.554 108.800 -0.171 0.000 2.448 192 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.219 192 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.219 192 G C 1.344 176.261 174.900 0.029 0.000 1.127 192 G CA 0.448 45.564 45.100 0.027 0.000 0.766 192 G HN 0.857 nan 8.290 nan 0.000 0.552 193 H N -0.416 118.586 119.070 -0.114 0.000 2.548 193 H HA 0.220 4.772 4.556 -0.007 0.000 0.268 193 H C 1.157 176.388 175.328 -0.161 0.000 0.975 193 H CA 0.975 56.850 56.048 -0.289 0.000 1.195 193 H CB 0.203 29.774 29.762 -0.319 0.000 1.397 193 H HN 0.480 nan 8.280 nan 0.000 0.572 194 E N 0.323 120.268 120.200 -0.426 0.000 2.562 194 E HA 0.012 4.358 4.350 -0.007 0.000 0.214 194 E C -0.450 175.985 176.600 -0.274 0.000 0.979 194 E CA -0.019 56.203 56.400 -0.295 0.000 1.002 194 E CB 0.621 30.128 29.700 -0.322 0.000 1.048 194 E HN 0.164 nan 8.360 nan 0.000 0.488 195 D N 2.011 122.222 120.400 -0.315 0.000 2.697 195 D HA -0.203 4.433 4.640 -0.007 0.000 0.235 195 D C -0.728 175.325 176.300 -0.412 0.000 1.167 195 D CA 1.212 55.065 54.000 -0.246 0.000 0.656 195 D CB -0.778 39.990 40.800 -0.053 0.000 1.025 195 D HN 0.421 nan 8.370 nan 0.000 0.419 196 R N -0.976 118.942 120.500 -0.970 0.000 2.690 196 R HA 0.515 4.851 4.340 -0.007 0.000 0.269 196 R C -0.969 174.764 176.300 -0.944 0.000 1.037 196 R CA -1.170 54.495 56.100 -0.726 0.000 0.877 196 R CB 0.238 30.382 30.300 -0.261 0.000 1.255 196 R HN 0.014 nan 8.270 nan 0.000 0.467 197 W N 1.517 122.713 121.300 -0.172 0.000 2.190 197 W HA 0.168 4.823 4.660 -0.008 0.000 0.330 197 W C 0.342 176.930 176.519 0.116 0.000 1.299 197 W CA 0.011 57.416 57.345 0.099 0.000 1.215 197 W CB 0.623 30.156 29.460 0.122 0.000 1.147 197 W HN 0.400 nan 8.180 nan 0.000 0.563 198 D N 4.167 124.870 120.400 0.506 0.000 2.393 198 D HA 0.133 4.769 4.640 -0.007 0.000 0.232 198 D C -1.524 175.080 176.300 0.506 0.000 1.192 198 D CA -2.114 52.124 54.000 0.397 0.000 0.882 198 D CB 1.329 42.334 40.800 0.342 0.000 1.038 198 D HN 0.026 nan 8.370 nan 0.000 0.499 199 P HA -0.142 nan 4.420 nan 0.000 0.220 199 P C 1.433 178.906 177.300 0.288 0.000 1.148 199 P CA 0.922 64.211 63.100 0.316 0.000 0.803 199 P CB 0.159 31.969 31.700 0.183 0.000 0.782 200 S N -1.844 114.024 115.700 0.280 0.000 2.399 200 S HA -0.235 4.231 4.470 -0.007 0.000 0.231 200 S C 2.059 176.776 174.600 0.195 0.000 1.022 200 S CA 0.799 59.160 58.200 0.269 0.000 0.983 200 S CB -1.632 61.778 63.200 0.350 0.000 0.803 200 S HN 0.130 nan 8.310 nan 0.000 0.480 201 Y N 1.696 121.936 120.300 -0.100 0.000 2.153 201 Y HA 0.067 4.612 4.550 -0.007 0.000 0.289 201 Y C 1.784 177.520 175.900 -0.274 0.000 1.127 201 Y CA 1.074 58.816 58.100 -0.597 0.000 1.131 201 Y CB -0.793 37.202 38.460 -0.774 0.000 0.995 201 Y HN 0.222 nan 8.280 nan 0.000 0.505 202 F N 0.887 120.757 119.950 -0.134 0.000 2.161 202 F HA -0.185 4.339 4.527 -0.006 0.000 0.300 202 F C 2.273 177.968 175.800 -0.176 0.000 1.089 202 F CA 1.929 59.815 58.000 -0.190 0.000 1.282 202 F CB -0.367 38.619 39.000 -0.024 0.000 1.010 202 F HN -0.003 nan 8.300 nan 0.000 0.485 203 K N -0.424 120.019 120.400 0.072 0.000 2.062 203 K HA -0.133 4.183 4.320 -0.007 0.000 0.205 203 K C 1.938 178.513 176.600 -0.043 0.000 1.051 203 K CA 0.913 57.218 56.287 0.030 0.000 0.941 203 K CB -0.508 32.030 32.500 0.063 0.000 0.719 203 K HN 0.100 nan 8.250 nan 0.000 0.440 204 L N 1.120 122.296 121.223 -0.078 0.000 2.046 204 L HA -0.128 4.208 4.340 -0.007 0.000 0.208 204 L C 1.985 178.759 176.870 -0.161 0.000 1.077 204 L CA 1.569 56.363 54.840 -0.077 0.000 0.747 204 L CB -0.312 41.749 42.059 0.003 0.000 0.896 204 L HN 0.105 nan 8.230 nan 0.000 0.432 205 V N -3.178 116.539 119.914 -0.329 0.000 3.649 205 V HA 0.469 4.585 4.120 -0.007 0.000 0.275 205 V C 1.304 177.269 176.094 -0.215 0.000 1.281 205 V CA 0.431 62.539 62.300 -0.319 0.000 1.143 205 V CB -0.602 30.900 31.823 -0.536 0.000 0.892 205 V HN 0.599 nan 8.190 nan 0.000 0.441 206 G N 0.867 109.572 108.800 -0.157 0.000 2.141 206 G HA2 -0.177 3.779 3.960 -0.007 0.000 0.195 206 G HA3 -0.177 3.779 3.960 -0.007 0.000 0.195 206 G C -0.007 174.850 174.900 -0.072 0.000 1.012 206 G CA 0.202 45.238 45.100 -0.107 0.000 0.696 206 G HN 0.574 nan 8.290 nan 0.000 0.508 207 L N -0.199 121.019 121.223 -0.008 0.000 3.218 207 L HA 0.468 4.804 4.340 -0.007 0.000 0.279 207 L C 2.191 179.176 176.870 0.192 0.000 1.287 207 L CA 0.307 55.229 54.840 0.137 0.000 1.024 207 L CB 0.321 42.514 42.059 0.223 0.000 1.409 207 L HN 0.289 nan 8.230 nan 0.000 0.580 208 A N 0.579 123.465 122.820 0.110 0.000 2.019 208 A HA -0.214 4.102 4.320 -0.007 0.000 0.219 208 A C 1.900 179.505 177.584 0.035 0.000 1.164 208 A CA 1.870 53.956 52.037 0.082 0.000 0.644 208 A CB -0.258 18.773 19.000 0.052 0.000 0.805 208 A HN 0.619 nan 8.150 nan 0.000 0.449 209 D N 0.363 120.806 120.400 0.070 0.000 2.310 209 D HA -0.120 4.516 4.640 -0.007 0.000 0.212 209 D C 1.480 177.748 176.300 -0.053 0.000 0.965 209 D CA 0.667 54.686 54.000 0.032 0.000 0.879 209 D CB -0.660 40.206 40.800 0.110 0.000 0.921 209 D HN 0.494 nan 8.370 nan 0.000 0.510 210 L N -0.380 120.806 121.223 -0.061 0.000 2.376 210 L HA 0.051 4.387 4.340 -0.007 0.000 0.219 210 L C 2.145 178.799 176.870 -0.359 0.000 1.133 210 L CA 0.399 55.110 54.840 -0.215 0.000 0.816 210 L CB -0.185 41.760 42.059 -0.191 0.000 0.933 210 L HN 0.051 nan 8.230 nan 0.000 0.449 211 L N -1.250 119.779 121.223 -0.323 0.000 2.558 211 L HA 0.063 4.399 4.340 -0.007 0.000 0.225 211 L C 0.242 177.010 176.870 -0.169 0.000 1.128 211 L CA -0.236 54.421 54.840 -0.305 0.000 0.868 211 L CB -0.377 41.522 42.059 -0.267 0.000 1.006 211 L HN 0.141 nan 8.230 nan 0.000 0.454 212 D N 1.260 121.575 120.400 -0.142 0.000 2.400 212 D HA -0.026 4.610 4.640 -0.007 0.000 0.238 212 D C 0.556 176.791 176.300 -0.109 0.000 1.157 212 D CA 0.347 54.285 54.000 -0.103 0.000 0.889 212 D CB 0.203 40.945 40.800 -0.097 0.000 1.199 212 D HN 0.058 nan 8.370 nan 0.000 0.436 213 N N 2.145 120.798 118.700 -0.078 0.000 2.738 213 N HA -0.257 4.479 4.740 -0.007 0.000 0.249 213 N C -0.418 175.055 175.510 -0.062 0.000 1.047 213 N CA 0.521 53.529 53.050 -0.070 0.000 0.707 213 N CB -1.247 37.186 38.487 -0.089 0.000 0.937 213 N HN 0.582 nan 8.380 nan 0.000 0.545 214 N N -1.326 117.348 118.700 -0.042 0.000 2.747 214 N HA -0.266 4.470 4.740 -0.007 0.000 0.249 214 N C 0.225 175.727 175.510 -0.014 0.000 1.107 214 N CA 1.324 54.367 53.050 -0.011 0.000 0.707 214 N CB -1.142 37.345 38.487 -0.001 0.000 1.054 214 N HN 1.039 nan 8.380 nan 0.000 0.555 215 A N -1.995 120.773 122.820 -0.087 0.000 2.791 215 A HA -0.175 4.141 4.320 -0.007 0.000 0.292 215 A C 1.689 179.175 177.584 -0.163 0.000 1.487 215 A CA 2.086 54.016 52.037 -0.178 0.000 0.760 215 A CB -1.898 16.981 19.000 -0.201 0.000 1.031 215 A HN 1.206 nan 8.150 nan 0.000 0.503 216 A N -0.265 122.461 122.820 -0.156 0.000 1.917 216 A HA -0.207 4.108 4.320 -0.007 0.000 0.219 216 A C 1.959 179.393 177.584 -0.251 0.000 1.182 216 A CA 2.080 54.017 52.037 -0.167 0.000 0.633 216 A CB -0.405 18.493 19.000 -0.171 0.000 0.819 216 A HN 0.792 nan 8.150 nan 0.000 0.448 217 K N -0.675 119.540 120.400 -0.308 0.000 2.211 217 K HA -0.017 4.299 4.320 -0.007 0.000 0.203 217 K C 1.529 177.906 176.600 -0.372 0.000 1.050 217 K CA 1.549 57.608 56.287 -0.380 0.000 0.945 217 K CB -0.230 32.041 32.500 -0.381 0.000 0.732 217 K HN 0.851 nan 8.250 nan 0.000 0.451 218 I N -4.832 115.533 120.570 -0.342 0.000 4.154 218 I HA 0.347 4.513 4.170 -0.007 0.000 0.334 218 I C 0.155 176.134 176.117 -0.231 0.000 1.371 218 I CA -0.381 60.702 61.300 -0.363 0.000 1.110 218 I CB 1.366 39.105 38.000 -0.435 0.000 1.085 218 I HN -0.018 nan 8.210 nan 0.000 0.398 219 G N 1.726 110.467 108.800 -0.098 0.000 2.648 219 G HA2 0.245 4.201 3.960 -0.007 0.000 0.317 219 G HA3 0.245 4.201 3.960 -0.007 0.000 0.317 219 G C 0.078 175.083 174.900 0.174 0.000 1.216 219 G CA -0.241 44.882 45.100 0.038 0.000 1.210 219 G HN 0.308 nan 8.290 nan 0.000 0.583 220 A N 1.089 123.942 122.820 0.055 0.000 2.081 220 A HA 0.604 4.920 4.320 -0.007 0.000 0.214 220 A C 1.299 178.909 177.584 0.043 0.000 1.158 220 A CA 1.829 53.908 52.037 0.070 0.000 0.724 220 A CB 0.397 19.409 19.000 0.020 0.000 0.826 220 A HN 1.070 nan 8.150 nan 0.000 0.463 221 T N -0.275 114.276 114.554 -0.005 0.000 2.886 221 T HA 0.572 4.917 4.350 -0.007 0.000 0.292 221 T C -1.199 173.429 174.700 -0.120 0.000 1.012 221 T CA -0.329 61.745 62.100 -0.042 0.000 0.982 221 T CB 1.928 70.782 68.868 -0.024 0.000 1.018 221 T HN -0.016 nan 8.240 nan 0.000 0.451 222 V N 3.414 123.223 119.914 -0.176 0.000 2.686 222 V HA 0.600 4.716 4.120 -0.007 0.000 0.306 222 V C -0.465 175.514 176.094 -0.192 0.000 1.065 222 V CA -0.877 61.243 62.300 -0.300 0.000 0.894 222 V CB 2.162 33.576 31.823 -0.681 0.000 1.004 222 V HN 0.738 nan 8.190 nan 0.000 0.424 223 K N 4.520 124.822 120.400 -0.163 0.000 2.480 223 K HA 0.667 4.983 4.320 -0.007 0.000 0.258 223 K C -2.764 173.775 176.600 -0.101 0.000 0.990 223 K CA -1.807 54.418 56.287 -0.103 0.000 0.857 223 K CB 3.252 35.711 32.500 -0.069 0.000 1.384 223 K HN 0.398 nan 8.250 nan 0.000 0.446 227 A N 1.905 124.725 122.820 -0.000 0.000 2.401 227 A HA 0.708 5.024 4.320 -0.007 0.000 0.259 227 A C -2.263 175.328 177.584 0.012 0.000 1.103 227 A CA -1.051 50.987 52.037 0.002 0.000 0.789 227 A CB 0.345 19.338 19.000 -0.011 0.000 1.035 227 A HN 0.098 nan 8.150 nan 0.000 0.491 228 P HA 0.383 nan 4.420 nan 0.000 0.284 228 P C -0.866 176.438 177.300 0.008 0.000 1.253 228 P CA -0.082 63.034 63.100 0.027 0.000 0.800 228 P CB 0.907 32.629 31.700 0.036 0.000 0.961 229 L N 1.991 123.218 121.223 0.005 0.000 2.334 229 L HA 0.517 4.853 4.340 -0.007 0.000 0.275 229 L C 1.568 178.403 176.870 -0.059 0.000 1.036 229 L CA -0.032 54.792 54.840 -0.028 0.000 0.807 229 L CB 0.856 42.899 42.059 -0.027 0.000 1.231 229 L HN 0.693 nan 8.230 nan 0.000 0.438 230 G N 1.404 110.131 108.800 -0.121 0.000 2.627 230 G HA2 -0.362 3.594 3.960 -0.007 0.000 0.312 230 G HA3 -0.362 3.594 3.960 -0.007 0.000 0.312 230 G C 0.149 174.878 174.900 -0.284 0.000 1.299 230 G CA 0.435 45.388 45.100 -0.245 0.000 0.989 230 G HN 0.850 nan 8.290 nan 0.000 0.547 231 H N 1.418 120.476 119.070 -0.019 0.000 2.507 231 H HA 0.493 5.042 4.556 -0.012 0.000 0.281 231 H C 1.206 176.529 175.328 -0.009 0.000 1.160 231 H CA 0.442 56.483 56.048 -0.012 0.000 0.981 231 H CB -0.084 29.669 29.762 -0.015 0.000 1.665 231 H HN 1.566 nan 8.280 nan 0.000 0.554 232 G N 0.713 109.553 108.800 0.066 0.000 2.593 232 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.237 232 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.237 232 G C -0.639 174.281 174.900 0.033 0.000 1.312 232 G CA -0.774 44.359 45.100 0.055 0.000 0.896 232 G HN 0.272 nan 8.290 nan 0.000 0.574 233 L N 1.450 122.702 121.223 0.048 0.000 2.559 233 L HA 0.460 4.796 4.340 -0.007 0.000 0.274 233 L C 1.741 178.617 176.870 0.010 0.000 1.205 233 L CA 0.918 55.784 54.840 0.042 0.000 0.907 233 L CB 0.290 42.391 42.059 0.069 0.000 1.153 233 L HN 1.392 nan 8.230 nan 0.000 0.490 234 S N 3.075 118.755 115.700 -0.034 0.000 2.589 234 S HA 0.052 4.518 4.470 -0.007 0.000 0.265 234 S C 0.922 175.508 174.600 -0.024 0.000 1.342 234 S CA 0.018 58.187 58.200 -0.052 0.000 1.005 234 S CB 0.546 63.667 63.200 -0.131 0.000 0.909 234 S HN 0.757 nan 8.310 nan 0.000 0.555 235 Q N 0.437 120.222 119.800 -0.025 0.000 2.096 235 Q HA -0.182 4.154 4.340 -0.007 0.000 0.204 235 Q C 2.500 178.495 176.000 -0.009 0.000 0.982 235 Q CA 1.644 57.440 55.803 -0.013 0.000 0.850 235 Q CB -0.136 28.593 28.738 -0.015 0.000 0.901 235 Q HN 0.793 nan 8.270 nan 0.000 0.422 236 R N -0.459 120.023 120.500 -0.030 0.000 2.070 236 R HA -0.160 4.176 4.340 -0.007 0.000 0.233 236 R C 2.104 178.425 176.300 0.034 0.000 1.137 236 R CA 1.397 57.486 56.100 -0.018 0.000 0.945 236 R CB -0.348 29.911 30.300 -0.069 0.000 0.845 236 R HN 0.296 nan 8.270 nan 0.000 0.430 237 A N 0.675 123.514 122.820 0.032 0.000 1.933 237 A HA -0.082 4.234 4.320 -0.007 0.000 0.218 237 A C 2.339 180.008 177.584 0.143 0.000 1.175 237 A CA 1.639 53.780 52.037 0.172 0.000 0.628 237 A CB -0.674 18.415 19.000 0.148 0.000 0.814 237 A HN 0.558 nan 8.150 nan 0.000 0.444 238 A N 0.424 123.288 122.820 0.074 0.000 1.902 238 A HA -0.115 4.201 4.320 -0.007 0.000 0.217 238 A C 2.524 180.130 177.584 0.037 0.000 1.181 238 A CA 2.404 54.471 52.037 0.051 0.000 0.623 238 A CB -0.962 18.055 19.000 0.029 0.000 0.818 238 A HN 0.999 nan 8.150 nan 0.000 0.443 239 S N 0.003 115.725 115.700 0.037 0.000 2.383 239 S HA -0.083 4.383 4.470 -0.007 0.000 0.227 239 S C 0.886 175.507 174.600 0.035 0.000 1.026 239 S CA 0.759 58.976 58.200 0.028 0.000 0.981 239 S CB -0.405 62.809 63.200 0.024 0.000 0.818 239 S HN 0.662 nan 8.310 nan 0.000 0.472 243 L N -0.006 121.211 121.223 -0.011 0.000 2.211 243 L HA 0.668 5.004 4.340 -0.007 0.000 0.259 243 L C -0.163 176.707 176.870 -0.001 0.000 1.031 243 L CA -1.545 53.289 54.840 -0.009 0.000 0.877 243 L CB 1.502 43.562 42.059 0.001 0.000 1.457 243 L HN -0.137 nan 8.230 nan 0.000 0.466 244 I N 1.466 122.035 120.570 -0.002 0.000 2.331 244 I HA 0.294 4.460 4.170 -0.007 0.000 0.292 244 I C -2.189 173.934 176.117 0.010 0.000 0.998 244 I CA -2.479 58.821 61.300 -0.001 0.000 1.267 244 I CB 0.677 38.672 38.000 -0.008 0.000 1.386 244 I HN 0.126 nan 8.210 nan 0.000 0.476 245 P HA 0.175 nan 4.420 nan 0.000 0.266 245 P C 0.870 178.180 177.300 0.017 0.000 1.195 245 P CA 0.624 63.732 63.100 0.014 0.000 0.768 245 P CB 0.640 32.344 31.700 0.006 0.000 0.838 246 G N 1.234 110.051 108.800 0.029 0.000 2.195 246 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.246 246 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.246 246 G C 0.339 175.265 174.900 0.042 0.000 0.984 246 G CA 0.048 45.171 45.100 0.038 0.000 0.633 246 G HN 0.616 nan 8.290 nan 0.000 0.525 247 T N 2.246 116.823 114.554 0.038 0.000 2.905 247 T HA 0.424 4.770 4.350 -0.007 0.000 0.299 247 T C 1.073 175.813 174.700 0.067 0.000 1.024 247 T CA 0.647 62.772 62.100 0.042 0.000 1.151 247 T CB 0.942 69.831 68.868 0.035 0.000 0.987 247 T HN 1.508 nan 8.240 nan 0.000 0.535 248 A N 3.778 126.643 122.820 0.076 0.000 2.531 248 A HA 0.419 4.734 4.320 -0.007 0.000 0.236 248 A C 0.083 177.735 177.584 0.112 0.000 1.062 248 A CA -0.335 51.757 52.037 0.090 0.000 0.760 248 A CB 0.189 19.248 19.000 0.098 0.000 0.995 248 A HN 0.693 nan 8.150 nan 0.000 0.501 249 V N 2.673 122.654 119.914 0.111 0.000 2.483 249 V HA 0.396 4.512 4.120 -0.007 0.000 0.297 249 V C 0.529 176.697 176.094 0.122 0.000 1.027 249 V CA -0.438 61.955 62.300 0.156 0.000 0.855 249 V CB 1.568 33.500 31.823 0.182 0.000 0.995 249 V HN 1.063 nan 8.190 nan 0.000 0.424 250 S N 3.580 119.359 115.700 0.132 0.000 2.603 250 S HA 0.455 4.921 4.470 -0.007 0.000 0.268 250 S C 0.211 174.863 174.600 0.087 0.000 1.317 250 S CA -0.390 57.863 58.200 0.088 0.000 1.012 250 S CB 1.262 64.504 63.200 0.070 0.000 0.926 250 S HN 0.521 nan 8.310 nan 0.000 0.539 251 V N 4.126 124.062 119.914 0.038 0.000 2.928 251 V HA 0.095 4.210 4.120 -0.007 0.000 0.307 251 V C 1.057 177.173 176.094 0.037 0.000 1.105 251 V CA 0.463 62.772 62.300 0.014 0.000 1.223 251 V CB 0.387 32.197 31.823 -0.021 0.000 0.930 251 V HN 1.043 nan 8.190 nan 0.000 0.499 252 S N 5.154 120.872 115.700 0.030 0.000 2.641 252 S HA 0.696 5.162 4.470 -0.007 0.000 0.261 252 S C -0.427 174.184 174.600 0.018 0.000 1.257 252 S CA -0.459 57.779 58.200 0.063 0.000 0.983 252 S CB 1.334 64.566 63.200 0.052 0.000 0.990 252 S HN 0.711 nan 8.310 nan 0.000 0.572 253 I N -0.357 120.233 120.570 0.034 0.000 3.004 253 I HA 0.458 4.623 4.170 -0.007 0.000 0.305 253 I C -1.286 174.832 176.117 0.002 0.000 1.312 253 I CA -1.373 59.918 61.300 -0.015 0.000 0.992 253 I CB 1.854 39.850 38.000 -0.007 0.000 1.282 253 I HN 0.753 nan 8.210 nan 0.000 0.449 254 I N 4.386 124.916 120.570 -0.068 0.000 2.696 254 I HA 0.044 4.210 4.170 -0.007 0.000 0.284 254 I C 0.880 177.058 176.117 0.102 0.000 1.129 254 I CA -0.056 61.244 61.300 -0.000 0.000 1.410 254 I CB 0.704 38.641 38.000 -0.105 0.000 1.399 254 I HN 0.691 nan 8.210 nan 0.000 0.579 255 D N 4.712 125.158 120.400 0.077 0.000 2.106 255 D HA -0.263 4.373 4.640 -0.007 0.000 0.191 255 D C 1.861 178.188 176.300 0.044 0.000 0.997 255 D CA 1.850 55.878 54.000 0.046 0.000 0.834 255 D CB -0.507 40.294 40.800 0.001 0.000 0.956 255 D HN 0.591 nan 8.370 nan 0.000 0.448 256 A N 0.356 123.209 122.820 0.055 0.000 1.933 256 A HA -0.213 4.103 4.320 -0.007 0.000 0.218 256 A C 2.000 179.539 177.584 -0.075 0.000 1.175 256 A CA 1.879 53.890 52.037 -0.045 0.000 0.628 256 A CB -1.062 17.866 19.000 -0.120 0.000 0.814 256 A HN 0.410 nan 8.150 nan 0.000 0.444 257 H N -0.355 118.687 119.070 -0.045 0.000 2.428 257 H HA 0.204 4.756 4.556 -0.006 0.000 0.296 257 H C 2.364 177.650 175.328 -0.070 0.000 1.062 257 H CA 1.092 57.109 56.048 -0.052 0.000 1.350 257 H CB -0.324 29.414 29.762 -0.040 0.000 1.403 257 H HN 0.507 nan 8.280 nan 0.000 0.533 258 A N 0.669 123.531 122.820 0.070 0.000 1.902 258 A HA -0.115 4.201 4.320 -0.007 0.000 0.217 258 A C 2.733 180.288 177.584 -0.049 0.000 1.181 258 A CA 1.584 53.619 52.037 -0.004 0.000 0.623 258 A CB -1.288 17.714 19.000 0.003 0.000 0.818 258 A HN 0.503 nan 8.150 nan 0.000 0.443 259 G N -1.005 107.765 108.800 -0.050 0.000 2.469 259 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.219 259 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.219 259 G C 1.576 176.417 174.900 -0.099 0.000 1.150 259 G CA 1.737 46.791 45.100 -0.077 0.000 0.763 259 G HN 0.439 nan 8.290 nan 0.000 0.561 260 T N 1.145 115.634 114.554 -0.109 0.000 2.746 260 T HA -0.027 4.319 4.350 -0.007 0.000 0.267 260 T C 2.390 177.004 174.700 -0.144 0.000 1.039 260 T CA 0.953 62.973 62.100 -0.134 0.000 1.142 260 T CB -0.145 68.632 68.868 -0.152 0.000 0.866 260 T HN 0.255 nan 8.240 nan 0.000 0.444 261 I N 1.171 121.662 120.570 -0.132 0.000 2.286 261 I HA -0.109 4.057 4.170 -0.007 0.000 0.248 261 I C 2.867 178.898 176.117 -0.143 0.000 1.115 261 I CA 1.170 62.379 61.300 -0.152 0.000 1.392 261 I CB -0.666 37.257 38.000 -0.128 0.000 1.065 261 I HN 0.313 nan 8.210 nan 0.000 0.418 262 G N 1.443 110.164 108.800 -0.131 0.000 2.450 262 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.220 262 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.220 262 G C 1.550 176.384 174.900 -0.110 0.000 1.130 262 G CA 1.361 46.380 45.100 -0.135 0.000 0.760 262 G HN 0.643 nan 8.290 nan 0.000 0.557 263 I N -3.875 116.636 120.570 -0.098 0.000 4.433 263 I HA 0.417 4.583 4.170 -0.007 0.000 0.322 263 I C 1.999 178.085 176.117 -0.051 0.000 1.284 263 I CA -0.192 61.065 61.300 -0.073 0.000 1.269 263 I CB 0.097 38.054 38.000 -0.070 0.000 1.219 263 I HN -0.042 nan 8.210 nan 0.000 0.436 264 L N 2.484 123.665 121.223 -0.070 0.000 2.275 264 L HA 0.249 4.585 4.340 -0.007 0.000 0.215 264 L C 1.880 178.829 176.870 0.132 0.000 1.119 264 L CA 1.849 56.668 54.840 -0.034 0.000 0.790 264 L CB -0.411 41.547 42.059 -0.168 0.000 0.919 264 L HN 0.376 nan 8.230 nan 0.000 0.443 265 G N -1.460 107.412 108.800 0.120 0.000 3.393 265 G HA2 0.353 4.309 3.960 -0.007 0.000 0.255 265 G HA3 0.353 4.309 3.960 -0.007 0.000 0.255 265 G C 0.387 175.323 174.900 0.060 0.000 1.097 265 G CA 0.278 45.527 45.100 0.249 0.000 0.780 265 G HN 0.439 nan 8.290 nan 0.000 0.540 266 A N 0.759 123.589 122.820 0.016 0.000 2.395 266 A HA 0.582 4.898 4.320 -0.007 0.000 0.286 266 A C 0.661 178.233 177.584 -0.021 0.000 1.193 266 A CA -0.042 51.982 52.037 -0.021 0.000 0.852 266 A CB 0.310 19.295 19.000 -0.026 0.000 1.118 266 A HN 0.254 nan 8.150 nan 0.000 0.524 267 S N 2.040 117.716 115.700 -0.039 0.000 2.545 267 S HA 0.431 4.897 4.470 -0.007 0.000 0.275 267 S C 1.355 175.931 174.600 -0.039 0.000 1.299 267 S CA 0.086 58.256 58.200 -0.049 0.000 1.048 267 S CB 0.801 63.961 63.200 -0.066 0.000 0.938 267 S HN 1.014 nan 8.310 nan 0.000 0.496 268 G N 2.987 111.763 108.800 -0.040 0.000 2.985 268 G HA2 0.263 4.219 3.960 -0.007 0.000 0.209 268 G HA3 0.263 4.219 3.960 -0.007 0.000 0.209 268 G C -0.251 174.629 174.900 -0.032 0.000 1.165 268 G CA -0.010 45.071 45.100 -0.031 0.000 0.776 268 G HN 0.600 nan 8.290 nan 0.000 0.541 269 V N 1.255 121.145 119.914 -0.041 0.000 2.407 269 V HA 0.254 4.370 4.120 -0.007 0.000 0.291 269 V C 0.029 176.102 176.094 -0.034 0.000 1.018 269 V CA -0.772 61.506 62.300 -0.037 0.000 0.842 269 V CB 1.421 33.217 31.823 -0.045 0.000 0.996 269 V HN 0.069 nan 8.190 nan 0.000 0.426 270 T N 4.030 118.569 114.554 -0.025 0.000 2.793 270 T HA 0.375 4.721 4.350 -0.007 0.000 0.289 270 T C 1.226 175.913 174.700 -0.021 0.000 0.956 270 T CA 1.225 63.312 62.100 -0.021 0.000 1.177 270 T CB 0.295 69.155 68.868 -0.014 0.000 0.897 270 T HN 1.463 nan 8.240 nan 0.000 0.533 271 G N 3.221 112.007 108.800 -0.023 0.000 2.141 271 G HA2 -0.182 3.773 3.960 -0.007 0.000 0.242 271 G HA3 -0.182 3.773 3.960 -0.007 0.000 0.242 271 G C -0.150 174.735 174.900 -0.026 0.000 0.982 271 G CA -0.170 44.919 45.100 -0.019 0.000 0.662 271 G HN 0.669 nan 8.290 nan 0.000 0.527 272 E N -0.051 120.126 120.200 -0.039 0.000 2.299 272 E HA 0.415 4.761 4.350 -0.007 0.000 0.265 272 E C -0.338 176.218 176.600 -0.074 0.000 0.911 272 E CA -1.159 55.209 56.400 -0.052 0.000 0.789 272 E CB 0.922 30.587 29.700 -0.057 0.000 1.246 272 E HN 0.147 nan 8.360 nan 0.000 0.427 273 N N 0.415 119.061 118.700 -0.091 0.000 2.371 273 N HA 0.168 4.904 4.740 -0.007 0.000 0.243 273 N C -0.416 174.978 175.510 -0.193 0.000 1.287 273 N CA -0.034 52.939 53.050 -0.128 0.000 0.911 273 N CB 0.435 38.848 38.487 -0.123 0.000 1.142 273 N HN 0.512 nan 8.380 nan 0.000 0.451 274 A N 0.805 123.471 122.820 -0.256 0.000 2.351 274 A HA 0.136 4.452 4.320 -0.007 0.000 0.257 274 A C 0.464 177.695 177.584 -0.589 0.000 1.087 274 A CA -0.368 51.482 52.037 -0.311 0.000 0.798 274 A CB -0.035 18.862 19.000 -0.172 0.000 1.033 274 A HN 0.645 nan 8.150 nan 0.000 0.488 275 N N 1.503 119.981 118.700 -0.370 0.000 2.415 275 N HA 0.224 4.960 4.740 -0.007 0.000 0.246 275 N C -0.187 175.174 175.510 -0.248 0.000 1.078 275 N CA -0.448 52.402 53.050 -0.334 0.000 0.942 275 N CB -0.170 38.234 38.487 -0.138 0.000 1.140 275 N HN 0.423 nan 8.380 nan 0.000 0.501 276 F N 1.043 120.989 119.950 -0.006 0.000 2.502 276 F HA 0.040 4.563 4.527 -0.006 0.000 0.298 276 F C 1.686 177.518 175.800 0.054 0.000 1.111 276 F CA 0.068 58.054 58.000 -0.023 0.000 1.445 276 F CB -0.113 38.800 39.000 -0.145 0.000 1.081 276 F HN 0.386 nan 8.300 nan 0.000 0.558 277 D N 0.382 120.909 120.400 0.211 0.000 2.178 277 D HA -0.114 4.522 4.640 -0.007 0.000 0.201 277 D C 1.689 178.107 176.300 0.197 0.000 0.980 277 D CA 1.073 55.205 54.000 0.219 0.000 0.842 277 D CB -0.235 40.653 40.800 0.147 0.000 0.948 277 D HN 0.315 nan 8.370 nan 0.000 0.472 278 R N -0.006 120.577 120.500 0.139 0.000 2.546 278 R HA 0.275 4.611 4.340 -0.007 0.000 0.320 278 R C 0.181 176.538 176.300 0.095 0.000 1.021 278 R CA -0.201 55.967 56.100 0.112 0.000 1.088 278 R CB 0.984 31.323 30.300 0.066 0.000 1.278 278 R HN -0.013 nan 8.270 nan 0.000 0.557 279 R N 0.633 121.204 120.500 0.118 0.000 2.664 279 R HA 0.493 4.829 4.340 -0.007 0.000 0.286 279 R C -0.783 175.547 176.300 0.049 0.000 0.967 279 R CA -0.642 55.505 56.100 0.077 0.000 0.933 279 R CB 2.254 32.609 30.300 0.092 0.000 1.146 279 R HN -0.013 nan 8.270 nan 0.000 0.468 280 I N 0.861 121.432 120.570 0.001 0.000 2.530 280 I HA 0.532 4.698 4.170 -0.007 0.000 0.297 280 I C -0.922 175.164 176.117 -0.052 0.000 1.011 280 I CA -0.688 60.588 61.300 -0.040 0.000 1.107 280 I CB 1.799 39.768 38.000 -0.050 0.000 1.285 280 I HN 0.749 nan 8.210 nan 0.000 0.436 281 A N 7.474 130.246 122.820 -0.081 0.000 2.292 281 A HA 0.677 4.993 4.320 -0.007 0.000 0.319 281 A C -1.265 176.225 177.584 -0.157 0.000 1.206 281 A CA -0.430 51.543 52.037 -0.107 0.000 0.835 281 A CB 0.764 19.692 19.000 -0.120 0.000 1.164 281 A HN 0.582 nan 8.150 nan 0.000 0.505 282 L N 4.136 125.253 121.223 -0.178 0.000 2.295 282 L HA 0.353 4.689 4.340 -0.007 0.000 0.281 282 L C -0.661 176.078 176.870 -0.219 0.000 1.018 282 L CA 0.019 54.692 54.840 -0.277 0.000 0.841 282 L CB 1.295 43.197 42.059 -0.262 0.000 1.218 282 L HN 0.521 nan 8.230 nan 0.000 0.424 283 I N 3.648 124.085 120.570 -0.222 0.000 2.282 283 I HA 0.358 4.524 4.170 -0.007 0.000 0.290 283 I C 0.993 177.019 176.117 -0.153 0.000 1.090 283 I CA -0.130 61.071 61.300 -0.165 0.000 1.231 283 I CB 0.362 38.271 38.000 -0.151 0.000 1.434 283 I HN 0.547 nan 8.210 nan 0.000 0.487 284 G N 3.244 111.958 108.800 -0.143 0.000 2.535 284 G HA2 0.772 4.728 3.960 -0.007 0.000 0.303 284 G HA3 0.772 4.728 3.960 -0.007 0.000 0.303 284 G C 0.094 174.924 174.900 -0.116 0.000 1.237 284 G CA 0.095 45.116 45.100 -0.131 0.000 0.986 284 G HN 0.873 nan 8.290 nan 0.000 0.494 285 G N -1.731 107.004 108.800 -0.108 0.000 2.347 285 G HA2 0.350 4.306 3.960 -0.007 0.000 0.224 285 G HA3 0.350 4.306 3.960 -0.007 0.000 0.224 285 G C 1.052 175.926 174.900 -0.042 0.000 1.318 285 G CA 1.026 46.079 45.100 -0.078 0.000 1.016 285 G HN 1.393 nan 8.290 nan 0.000 0.469 286 T N -1.342 113.210 114.554 -0.004 0.000 2.867 286 T HA 0.302 4.648 4.350 -0.007 0.000 0.268 286 T C 1.347 176.070 174.700 0.038 0.000 1.057 286 T CA 2.132 64.247 62.100 0.025 0.000 1.136 286 T CB -0.485 68.414 68.868 0.051 0.000 0.874 286 T HN 1.864 nan 8.240 nan 0.000 0.466 287 S N -0.381 115.340 115.700 0.034 0.000 2.709 287 S HA 0.704 5.170 4.470 -0.007 0.000 0.302 287 S C -0.907 173.703 174.600 0.017 0.000 1.127 287 S CA -0.873 57.357 58.200 0.049 0.000 0.905 287 S CB 2.100 65.341 63.200 0.069 0.000 1.151 287 S HN 0.192 nan 8.310 nan 0.000 0.510 288 T N 1.090 115.666 114.554 0.037 0.000 2.861 288 T HA 0.778 5.124 4.350 -0.007 0.000 0.287 288 T C -0.524 174.166 174.700 -0.017 0.000 1.003 288 T CA -0.450 61.633 62.100 -0.029 0.000 0.977 288 T CB 1.455 70.297 68.868 -0.043 0.000 0.996 288 T HN 1.060 nan 8.240 nan 0.000 0.448 289 A N 2.882 125.638 122.820 -0.106 0.000 2.312 289 A HA 0.791 5.106 4.320 -0.007 0.000 0.326 289 A C -0.800 176.679 177.584 -0.174 0.000 1.172 289 A CA -0.440 51.558 52.037 -0.066 0.000 0.821 289 A CB 0.370 19.308 19.000 -0.102 0.000 1.166 289 A HN 0.935 nan 8.150 nan 0.000 0.493 295 R N 1.131 121.739 120.500 0.181 0.000 2.235 295 R HA 0.184 4.520 4.340 -0.007 0.000 0.213 295 R C 0.376 176.823 176.300 0.245 0.000 1.059 295 R CA 0.601 56.741 56.100 0.068 0.000 0.997 295 R CB -0.765 29.507 30.300 -0.047 0.000 0.884 295 R HN 0.533 nan 8.270 nan 0.000 0.462 296 S N -0.409 115.356 115.700 0.108 0.000 2.648 296 S HA 0.653 5.119 4.470 -0.007 0.000 0.305 296 S C -0.597 173.545 174.600 -0.763 0.000 1.094 296 S CA -0.812 57.248 58.200 -0.234 0.000 0.983 296 S CB 2.398 65.412 63.200 -0.310 0.000 1.101 296 S HN 0.246 nan 8.310 nan 0.000 0.514 297 A N 2.152 124.134 122.820 -1.397 0.000 2.362 297 A HA 0.526 4.842 4.320 -0.007 0.000 0.276 297 A C -0.523 176.418 177.584 -1.071 0.000 1.153 297 A CA -0.222 50.857 52.037 -1.596 0.000 0.813 297 A CB -0.043 17.771 19.000 -1.977 0.000 1.081 297 A HN 0.821 nan 8.150 nan 0.000 0.507 298 H N 2.227 121.032 119.070 -0.442 0.000 2.823 298 H HA 0.296 4.848 4.556 -0.007 0.000 0.332 298 H C -1.522 173.675 175.328 -0.219 0.000 0.980 298 H CA -0.358 55.571 56.048 -0.198 0.000 1.286 298 H CB 1.160 30.877 29.762 -0.076 0.000 1.541 298 H HN 0.579 nan 8.280 nan 0.000 0.521 299 F N 3.639 123.569 119.950 -0.034 0.000 2.421 299 F HA 0.290 4.813 4.527 -0.007 0.000 0.358 299 F C 0.746 176.555 175.800 0.015 0.000 1.115 299 F CA -0.277 57.700 58.000 -0.038 0.000 1.160 299 F CB 0.545 39.474 39.000 -0.117 0.000 1.123 299 F HN 0.282 nan 8.300 nan 0.000 0.508 300 I N 2.466 123.131 120.570 0.158 0.000 2.382 300 I HA 0.155 4.321 4.170 -0.007 0.000 0.286 300 I C 0.228 176.392 176.117 0.079 0.000 1.002 300 I CA -0.762 60.602 61.300 0.106 0.000 1.135 300 I CB 1.665 39.712 38.000 0.079 0.000 1.288 300 I HN 0.418 nan 8.210 nan 0.000 0.448 301 S N 4.446 120.180 115.700 0.057 0.000 2.575 301 S HA 0.212 4.678 4.470 -0.007 0.000 0.295 301 S C 1.198 175.790 174.600 -0.013 0.000 1.267 301 S CA 1.219 59.438 58.200 0.031 0.000 1.074 301 S CB -0.040 63.169 63.200 0.015 0.000 0.829 301 S HN 1.118 nan 8.310 nan 0.000 0.497 302 G N 3.889 112.683 108.800 -0.010 0.000 2.157 302 G HA2 -0.173 3.783 3.960 -0.007 0.000 0.248 302 G HA3 -0.173 3.783 3.960 -0.007 0.000 0.248 302 G C -0.010 174.811 174.900 -0.132 0.000 0.979 302 G CA 0.201 45.251 45.100 -0.084 0.000 0.650 302 G HN 0.656 nan 8.290 nan 0.000 0.529 303 I N -0.600 119.939 120.570 -0.052 0.000 2.582 303 I HA 0.462 4.628 4.170 -0.007 0.000 0.292 303 I C 0.003 176.190 176.117 0.116 0.000 1.066 303 I CA -1.366 59.889 61.300 -0.074 0.000 1.053 303 I CB 1.319 39.287 38.000 -0.054 0.000 1.241 303 I HN -0.010 nan 8.210 nan 0.000 0.421 304 W N 3.417 124.740 121.300 0.039 0.000 2.129 304 W HA 0.574 5.230 4.660 -0.007 0.000 0.349 304 W C 0.984 177.404 176.519 -0.165 0.000 1.279 304 W CA 0.349 57.717 57.345 0.039 0.000 1.306 304 W CB 0.239 29.836 29.460 0.229 0.000 1.140 304 W HN 0.792 nan 8.180 nan 0.000 0.613 305 G N 1.360 109.966 108.800 -0.324 0.000 2.549 305 G HA2 -0.130 3.826 3.960 -0.007 0.000 0.404 305 G HA3 -0.130 3.826 3.960 -0.007 0.000 0.404 305 G C -2.976 171.733 174.900 -0.319 0.000 1.292 305 G CA -1.285 43.361 45.100 -0.756 0.000 0.935 305 G HN 0.307 nan 8.290 nan 0.000 0.512 306 P HA 0.435 nan 4.420 nan 0.000 0.286 306 P C -1.255 176.182 177.300 0.229 0.000 1.269 306 P CA -0.013 63.051 63.100 -0.061 0.000 0.787 306 P CB 0.356 31.940 31.700 -0.193 0.000 0.920 307 Y N 2.192 122.740 120.300 0.414 0.000 2.369 307 Y HA 0.255 4.801 4.550 -0.006 0.000 0.337 307 Y C 0.596 176.608 175.900 0.187 0.000 0.961 307 Y CA -1.147 57.103 58.100 0.251 0.000 1.186 307 Y CB 0.987 39.553 38.460 0.178 0.000 1.139 307 Y HN 0.350 nan 8.280 nan 0.000 0.494 308 Y N 3.522 123.796 120.300 -0.043 0.000 2.402 308 Y HA 0.150 4.696 4.550 -0.007 0.000 0.333 308 Y C 0.969 176.721 175.900 -0.246 0.000 1.076 308 Y CA 0.123 57.886 58.100 -0.563 0.000 1.299 308 Y CB 0.673 38.470 38.460 -1.105 0.000 1.197 308 Y HN 0.813 nan 8.280 nan 0.000 0.517 309 S N 2.208 117.456 115.700 -0.753 0.000 3.521 309 S HA -0.321 4.144 4.470 -0.007 0.000 0.328 309 S C 0.833 175.307 174.600 -0.209 0.000 1.165 309 S CA 0.749 58.642 58.200 -0.512 0.000 0.941 309 S CB -2.251 60.589 63.200 -0.600 0.000 0.951 309 S HN 1.279 nan 8.310 nan 0.000 0.539 310 A N 0.151 122.917 122.820 -0.090 0.000 2.119 310 A HA 0.457 4.773 4.320 -0.007 0.000 0.216 310 A C 1.852 179.415 177.584 -0.035 0.000 1.152 310 A CA 1.272 53.284 52.037 -0.042 0.000 0.708 310 A CB -0.293 18.736 19.000 0.048 0.000 0.805 310 A HN 0.816 nan 8.150 nan 0.000 0.460 311 I N -2.176 118.376 120.570 -0.031 0.000 3.664 311 I HA 0.212 4.378 4.170 -0.007 0.000 0.251 311 I C -0.110 175.948 176.117 -0.099 0.000 1.134 311 I CA -0.028 61.242 61.300 -0.050 0.000 1.520 311 I CB -0.001 37.974 38.000 -0.041 0.000 1.638 311 I HN 0.000 nan 8.210 nan 0.000 0.431 312 L N 2.268 123.422 121.223 -0.115 0.000 2.334 312 L HA 0.443 4.779 4.340 -0.007 0.000 0.275 312 L C -2.480 174.363 176.870 -0.045 0.000 1.036 312 L CA -1.837 52.953 54.840 -0.083 0.000 0.807 312 L CB 0.799 42.775 42.059 -0.138 0.000 1.231 312 L HN -0.150 nan 8.230 nan 0.000 0.438 313 P HA 0.047 nan 4.420 nan 0.000 0.268 313 P C -0.378 176.864 177.300 -0.096 0.000 1.205 313 P CA 0.075 63.100 63.100 -0.126 0.000 0.771 313 P CB 0.364 32.029 31.700 -0.058 0.000 0.858 314 E N -1.508 118.484 120.200 -0.347 0.000 2.971 314 E HA -0.252 4.094 4.350 -0.007 0.000 0.278 314 E C -0.785 175.630 176.600 -0.308 0.000 1.009 314 E CA 0.763 57.013 56.400 -0.249 0.000 0.862 314 E CB -1.943 27.703 29.700 -0.089 0.000 1.436 314 E HN 0.483 nan 8.360 nan 0.000 0.434 315 Y N -0.946 119.192 120.300 -0.271 0.000 2.446 315 Y HA 0.463 5.009 4.550 -0.007 0.000 0.345 315 Y C -0.113 175.729 175.900 -0.098 0.000 0.984 315 Y CA -0.799 57.275 58.100 -0.044 0.000 1.058 315 Y CB 1.029 39.494 38.460 0.007 0.000 1.220 315 Y HN -0.020 nan 8.280 nan 0.000 0.455 316 W N 4.744 126.206 121.300 0.270 0.000 2.433 316 W HA 0.561 5.218 4.660 -0.006 0.000 0.315 316 W C -0.963 175.712 176.519 0.261 0.000 1.087 316 W CA -0.653 56.843 57.345 0.251 0.000 1.205 316 W CB 1.106 30.690 29.460 0.206 0.000 1.288 316 W HN 0.235 nan 8.180 nan 0.000 0.504 317 L N 5.028 126.529 121.223 0.464 0.000 2.289 317 L HA 0.472 4.808 4.340 -0.007 0.000 0.285 317 L C -0.491 176.596 176.870 0.361 0.000 1.049 317 L CA -0.120 54.952 54.840 0.387 0.000 0.804 317 L CB 0.352 42.639 42.059 0.379 0.000 1.195 317 L HN 0.346 nan 8.230 nan 0.000 0.428 318 N N 4.253 123.123 118.700 0.284 0.000 2.362 318 N HA 0.323 5.059 4.740 -0.007 0.000 0.298 318 N C -1.382 174.211 175.510 0.138 0.000 1.048 318 N CA -0.436 52.722 53.050 0.180 0.000 0.858 318 N CB 2.157 40.729 38.487 0.142 0.000 1.218 318 N HN 0.643 nan 8.380 nan 0.000 0.488 319 E N 1.110 121.424 120.200 0.191 0.000 2.244 319 E HA 0.491 4.837 4.350 -0.007 0.000 0.260 319 E C -0.812 175.808 176.600 0.035 0.000 0.884 319 E CA -0.745 55.753 56.400 0.162 0.000 0.777 319 E CB 1.233 31.140 29.700 0.345 0.000 1.197 319 E HN 0.697 nan 8.360 nan 0.000 0.416 320 G N 1.844 110.611 108.800 -0.054 0.000 2.820 320 G HA2 0.842 4.798 3.960 -0.007 0.000 0.291 320 G HA3 0.842 4.798 3.960 -0.007 0.000 0.291 320 G C -0.419 174.412 174.900 -0.116 0.000 1.323 320 G CA -0.288 44.698 45.100 -0.190 0.000 1.055 320 G HN 0.600 nan 8.290 nan 0.000 0.520 321 G N -1.842 106.852 108.800 -0.177 0.000 2.559 321 G HA2 0.548 4.504 3.960 -0.007 0.000 0.291 321 G HA3 0.548 4.504 3.960 -0.007 0.000 0.291 321 G C -1.732 173.149 174.900 -0.032 0.000 1.424 321 G CA -0.638 44.474 45.100 0.019 0.000 0.786 321 G HN 0.578 nan 8.290 nan 0.000 0.485 322 Q N -0.002 119.868 119.800 0.116 0.000 2.325 322 Q HA 0.455 4.791 4.340 -0.007 0.000 0.270 322 Q C 0.419 176.489 176.000 0.118 0.000 1.020 322 Q CA -0.751 55.120 55.803 0.114 0.000 0.785 322 Q CB 2.156 31.017 28.738 0.204 0.000 1.259 322 Q HN 0.430 nan 8.270 nan 0.000 0.452 323 S N 1.001 116.774 115.700 0.122 0.000 2.453 323 S HA 0.035 4.501 4.470 -0.007 0.000 0.231 323 S C 0.397 175.071 174.600 0.123 0.000 1.005 323 S CA 0.689 58.976 58.200 0.145 0.000 0.949 323 S CB 0.298 63.636 63.200 0.229 0.000 0.774 323 S HN 0.635 nan 8.310 nan 0.000 0.510 324 A N 1.142 124.038 122.820 0.127 0.000 2.522 324 A HA 0.585 4.901 4.320 -0.007 0.000 0.285 324 A C 0.629 178.270 177.584 0.095 0.000 1.198 324 A CA -0.464 51.624 52.037 0.085 0.000 0.742 324 A CB 0.799 19.840 19.000 0.067 0.000 1.176 324 A HN 0.250 nan 8.150 nan 0.000 0.444 325 T N -0.468 114.142 114.554 0.093 0.000 3.518 325 T HA 0.290 4.636 4.350 -0.007 0.000 0.211 325 T C 1.981 176.743 174.700 0.103 0.000 0.940 325 T CA 1.106 63.282 62.100 0.126 0.000 1.307 325 T CB -0.908 68.053 68.868 0.156 0.000 1.392 325 T HN 0.928 nan 8.240 nan 0.000 0.382 326 G N 1.531 110.364 108.800 0.055 0.000 2.469 326 G HA2 -0.035 3.921 3.960 -0.007 0.000 0.220 326 G HA3 -0.035 3.921 3.960 -0.007 0.000 0.220 326 G C 1.850 176.783 174.900 0.054 0.000 1.136 326 G CA 1.296 46.407 45.100 0.019 0.000 0.759 326 G HN 0.852 nan 8.290 nan 0.000 0.562 327 A N 0.109 122.957 122.820 0.047 0.000 1.933 327 A HA 0.096 4.411 4.320 -0.007 0.000 0.218 327 A C 2.337 179.949 177.584 0.046 0.000 1.175 327 A CA 1.677 53.742 52.037 0.045 0.000 0.628 327 A CB -0.332 18.682 19.000 0.022 0.000 0.814 327 A HN 0.444 nan 8.150 nan 0.000 0.444 328 L N -0.127 121.107 121.223 0.018 0.000 2.044 328 L HA -0.009 4.327 4.340 -0.007 0.000 0.205 328 L C 2.220 179.101 176.870 0.018 0.000 1.075 328 L CA 1.575 56.381 54.840 -0.056 0.000 0.747 328 L CB -0.458 41.523 42.059 -0.130 0.000 0.903 328 L HN 0.413 nan 8.230 nan 0.000 0.435 329 I N -0.030 120.590 120.570 0.085 0.000 2.151 329 I HA -0.328 3.838 4.170 -0.007 0.000 0.243 329 I C 1.980 178.204 176.117 0.177 0.000 1.080 329 I CA 1.580 62.984 61.300 0.173 0.000 1.339 329 I CB -0.573 37.571 38.000 0.240 0.000 1.039 329 I HN 0.318 nan 8.210 nan 0.000 0.409 330 D N -0.588 119.899 120.400 0.145 0.000 2.144 330 D HA -0.222 4.414 4.640 -0.007 0.000 0.200 330 D C 1.960 178.274 176.300 0.024 0.000 0.978 330 D CA 1.374 55.425 54.000 0.084 0.000 0.833 330 D CB -0.425 40.427 40.800 0.087 0.000 0.961 330 D HN 0.470 nan 8.370 nan 0.000 0.470 331 H N 0.713 119.766 119.070 -0.030 0.000 2.321 331 H HA -0.071 4.481 4.556 -0.007 0.000 0.300 331 H C 2.009 177.322 175.328 -0.024 0.000 1.087 331 H CA 1.315 57.345 56.048 -0.030 0.000 1.319 331 H CB -0.098 29.650 29.762 -0.023 0.000 1.379 331 H HN -0.028 nan 8.280 nan 0.000 0.501 332 I N 0.326 120.901 120.570 0.009 0.000 2.252 332 I HA -0.219 3.947 4.170 -0.007 0.000 0.245 332 I C 2.478 178.584 176.117 -0.019 0.000 1.102 332 I CA 1.158 62.456 61.300 -0.004 0.000 1.385 332 I CB -0.880 37.165 38.000 0.076 0.000 1.064 332 I HN 0.397 nan 8.210 nan 0.000 0.414 333 I N 0.417 120.966 120.570 -0.035 0.000 2.163 333 I HA -0.304 3.862 4.170 -0.007 0.000 0.240 333 I C 2.432 178.343 176.117 -0.343 0.000 1.081 333 I CA 1.393 62.620 61.300 -0.120 0.000 1.353 333 I CB -0.279 37.635 38.000 -0.144 0.000 1.054 333 I HN 0.286 nan 8.210 nan 0.000 0.407 334 Q N -0.274 119.217 119.800 -0.514 0.000 2.378 334 Q HA -0.026 4.310 4.340 -0.007 0.000 0.205 334 Q C 2.064 177.855 176.000 -0.349 0.000 0.954 334 Q CA 0.784 56.085 55.803 -0.836 0.000 0.901 334 Q CB 0.201 28.543 28.738 -0.660 0.000 0.981 334 Q HN 0.352 nan 8.270 nan 0.000 0.483 335 S N -0.496 115.062 115.700 -0.236 0.000 2.528 335 S HA -0.027 4.439 4.470 -0.007 0.000 0.219 335 S C 0.186 174.759 174.600 -0.045 0.000 0.985 335 S CA -0.070 58.036 58.200 -0.157 0.000 0.914 335 S CB -0.077 62.955 63.200 -0.279 0.000 0.776 335 S HN 0.417 nan 8.310 nan 0.000 0.526 336 H N 2.195 121.227 119.070 -0.063 0.000 2.652 336 H HA 0.173 4.725 4.556 -0.007 0.000 0.349 336 H C -1.882 173.481 175.328 0.058 0.000 1.099 336 H CA -1.442 54.612 56.048 0.010 0.000 1.417 336 H CB 1.010 30.790 29.762 0.030 0.000 1.457 336 H HN -0.104 nan 8.280 nan 0.000 0.568 337 P HA -0.069 nan 4.420 nan 0.000 0.226 337 P C 0.681 178.075 177.300 0.157 0.000 1.153 337 P CA 0.760 63.859 63.100 -0.000 0.000 0.777 337 P CB 0.107 31.751 31.700 -0.093 0.000 0.794 338 C N -2.478 117.066 119.300 0.407 0.000 2.522 338 C HA 0.002 4.458 4.460 -0.007 0.000 0.271 338 C C 2.412 177.517 174.990 0.191 0.000 1.425 338 C CA -0.300 58.885 59.018 0.277 0.000 1.751 338 C CB -2.228 25.663 27.740 0.251 0.000 1.775 338 C HN 0.228 nan 8.230 nan 0.000 0.557 339 Y N 3.521 123.879 120.300 0.097 0.000 2.128 339 Y HA -0.122 4.424 4.550 -0.007 0.000 0.284 339 Y C -0.625 175.266 175.900 -0.015 0.000 1.154 339 Y CA 1.816 59.925 58.100 0.014 0.000 1.149 339 Y CB -1.662 36.807 38.460 0.016 0.000 0.976 339 Y HN 0.243 nan 8.280 nan 0.000 0.505 340 P HA -0.140 nan 4.420 nan 0.000 0.216 340 P C 1.544 178.699 177.300 -0.242 0.000 1.153 340 P CA 2.564 65.469 63.100 -0.324 0.000 0.848 340 P CB -0.363 31.270 31.700 -0.112 0.000 0.787 341 A N -0.709 122.037 122.820 -0.124 0.000 1.933 341 A HA -0.171 4.145 4.320 -0.007 0.000 0.218 341 A C 2.137 179.651 177.584 -0.116 0.000 1.175 341 A CA 1.449 53.429 52.037 -0.094 0.000 0.628 341 A CB -1.636 17.340 19.000 -0.040 0.000 0.814 341 A HN 0.154 nan 8.150 nan 0.000 0.444 342 L N -1.080 120.068 121.223 -0.125 0.000 2.156 342 L HA -0.003 4.333 4.340 -0.007 0.000 0.208 342 L C 2.160 178.917 176.870 -0.188 0.000 1.095 342 L CA 1.412 56.179 54.840 -0.122 0.000 0.770 342 L CB -0.467 41.544 42.059 -0.081 0.000 0.914 342 L HN 0.354 nan 8.230 nan 0.000 0.439 343 L N -0.124 120.906 121.223 -0.321 0.000 1.994 343 L HA -0.216 4.120 4.340 -0.007 0.000 0.208 343 L C 2.497 179.229 176.870 -0.230 0.000 1.071 343 L CA 2.183 56.807 54.840 -0.359 0.000 0.745 343 L CB -0.810 40.858 42.059 -0.651 0.000 0.892 343 L HN 0.527 nan 8.230 nan 0.000 0.431 344 E N -0.896 119.179 120.200 -0.208 0.000 2.049 344 E HA -0.321 4.025 4.350 -0.007 0.000 0.198 344 E C 2.079 178.612 176.600 -0.112 0.000 1.007 344 E CA 1.903 58.220 56.400 -0.139 0.000 0.809 344 E CB -0.240 29.390 29.700 -0.117 0.000 0.749 344 E HN 0.692 nan 8.360 nan 0.000 0.450 345 Q N -0.130 119.606 119.800 -0.108 0.000 2.181 345 Q HA -0.168 4.168 4.340 -0.007 0.000 0.205 345 Q C 2.184 178.124 176.000 -0.100 0.000 0.980 345 Q CA 1.341 57.089 55.803 -0.092 0.000 0.862 345 Q CB -0.164 28.524 28.738 -0.082 0.000 0.905 345 Q HN 0.392 nan 8.270 nan 0.000 0.429 346 A N 1.522 124.273 122.820 -0.114 0.000 1.873 346 A HA -0.179 4.137 4.320 -0.007 0.000 0.215 346 A C 1.935 179.463 177.584 -0.094 0.000 1.186 346 A CA 1.276 53.247 52.037 -0.110 0.000 0.616 346 A CB -0.253 18.673 19.000 -0.125 0.000 0.823 346 A HN 0.148 nan 8.150 nan 0.000 0.442 347 K N -0.236 120.106 120.400 -0.095 0.000 2.063 347 K HA -0.145 4.171 4.320 -0.007 0.000 0.208 347 K C 1.475 178.036 176.600 -0.065 0.000 1.048 347 K CA 1.493 57.734 56.287 -0.076 0.000 0.928 347 K CB -0.232 32.220 32.500 -0.079 0.000 0.713 347 K HN 0.364 nan 8.250 nan 0.000 0.442 348 N N 0.589 119.247 118.700 -0.069 0.000 2.459 348 N HA -0.079 4.657 4.740 -0.007 0.000 0.181 348 N C 0.918 176.392 175.510 -0.061 0.000 1.046 348 N CA 0.907 53.921 53.050 -0.060 0.000 0.904 348 N CB 0.200 38.651 38.487 -0.059 0.000 0.964 348 N HN 0.008 nan 8.380 nan 0.000 0.444 349 K N -0.303 120.055 120.400 -0.071 0.000 2.372 349 K HA 0.255 4.571 4.320 -0.007 0.000 0.200 349 K C 0.537 177.099 176.600 -0.063 0.000 1.022 349 K CA -0.194 56.048 56.287 -0.075 0.000 1.125 349 K CB -0.036 32.402 32.500 -0.103 0.000 0.855 349 K HN 0.126 nan 8.250 nan 0.000 0.524 350 G N 2.636 111.403 108.800 -0.055 0.000 2.295 350 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.287 350 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.287 350 G C -0.395 174.482 174.900 -0.039 0.000 1.055 350 G CA 0.715 45.790 45.100 -0.042 0.000 0.922 350 G HN 0.475 nan 8.290 nan 0.000 0.503 351 E N -0.639 119.531 120.200 -0.050 0.000 2.359 351 E HA 0.727 5.073 4.350 -0.007 0.000 0.266 351 E C 0.354 176.927 176.600 -0.044 0.000 0.920 351 E CA -0.599 55.778 56.400 -0.040 0.000 0.788 351 E CB 1.149 30.819 29.700 -0.050 0.000 1.279 351 E HN 0.396 nan 8.360 nan 0.000 0.438 352 T N -1.193 113.349 114.554 -0.019 0.000 2.849 352 T HA 0.142 4.488 4.350 -0.007 0.000 0.284 352 T C 1.064 175.681 174.700 -0.139 0.000 1.004 352 T CA -0.669 61.406 62.100 -0.041 0.000 1.021 352 T CB 0.809 69.730 68.868 0.088 0.000 1.013 352 T HN 0.513 nan 8.240 nan 0.000 0.527 353 I N 1.047 121.439 120.570 -0.297 0.000 2.335 353 I HA -0.109 4.057 4.170 -0.007 0.000 0.251 353 I C 1.705 177.566 176.117 -0.426 0.000 1.129 353 I CA 1.376 62.451 61.300 -0.374 0.000 1.402 353 I CB -0.711 37.063 38.000 -0.376 0.000 1.069 353 I HN 0.765 nan 8.210 nan 0.000 0.424 354 Y N 0.428 120.689 120.300 -0.065 0.000 2.242 354 Y HA -0.119 4.426 4.550 -0.007 0.000 0.291 354 Y C 2.458 178.350 175.900 -0.013 0.000 1.137 354 Y CA 1.311 59.367 58.100 -0.073 0.000 1.181 354 Y CB -0.960 37.534 38.460 0.056 0.000 0.989 354 Y HN 0.246 nan 8.280 nan 0.000 0.527 355 E N 0.189 120.460 120.200 0.118 0.000 2.106 355 E HA -0.141 4.205 4.350 -0.007 0.000 0.192 355 E C 2.423 179.065 176.600 0.069 0.000 0.984 355 E CA 0.837 57.298 56.400 0.102 0.000 0.806 355 E CB -0.243 29.497 29.700 0.066 0.000 0.750 355 E HN 0.467 nan 8.360 nan 0.000 0.458 356 A N 1.181 123.997 122.820 -0.007 0.000 1.898 356 A HA -0.145 4.171 4.320 -0.007 0.000 0.216 356 A C 2.181 179.786 177.584 0.034 0.000 1.181 356 A CA 1.017 53.049 52.037 -0.010 0.000 0.620 356 A CB -0.575 18.379 19.000 -0.076 0.000 0.819 356 A HN 0.112 nan 8.150 nan 0.000 0.442 357 L N -0.301 120.881 121.223 -0.068 0.000 2.056 357 L HA -0.179 4.157 4.340 -0.007 0.000 0.207 357 L C 2.219 179.149 176.870 0.099 0.000 1.078 357 L CA 1.142 55.928 54.840 -0.089 0.000 0.749 357 L CB -0.638 41.121 42.059 -0.500 0.000 0.901 357 L HN 0.306 nan 8.230 nan 0.000 0.433 358 N N -0.606 118.196 118.700 0.171 0.000 2.166 358 N HA -0.244 4.492 4.740 -0.007 0.000 0.186 358 N C 1.699 177.313 175.510 0.174 0.000 1.019 358 N CA 1.197 54.383 53.050 0.227 0.000 0.856 358 N CB -0.420 38.205 38.487 0.229 0.000 0.993 358 N HN 0.352 nan 8.380 nan 0.000 0.426 359 Y N 1.309 121.639 120.300 0.051 0.000 2.181 359 Y HA -0.072 4.474 4.550 -0.007 0.000 0.288 359 Y C 2.074 177.991 175.900 0.028 0.000 1.146 359 Y CA 1.305 59.424 58.100 0.031 0.000 1.164 359 Y CB -0.341 38.126 38.460 0.013 0.000 0.982 359 Y HN -0.029 nan 8.280 nan 0.000 0.515 360 I N -0.266 120.356 120.570 0.086 0.000 2.179 360 I HA -0.356 3.810 4.170 -0.007 0.000 0.242 360 I C 2.352 178.442 176.117 -0.044 0.000 1.088 360 I CA 1.447 62.744 61.300 -0.004 0.000 1.357 360 I CB -0.506 37.527 38.000 0.056 0.000 1.051 360 I HN 0.249 nan 8.210 nan 0.000 0.409 361 L N 0.089 121.326 121.223 0.023 0.000 2.042 361 L HA -0.223 4.113 4.340 -0.007 0.000 0.210 361 L C 2.787 179.637 176.870 -0.035 0.000 1.076 361 L CA 1.477 56.332 54.840 0.026 0.000 0.749 361 L CB -0.570 41.544 42.059 0.091 0.000 0.893 361 L HN 0.178 nan 8.230 nan 0.000 0.432 362 R N -0.732 119.726 120.500 -0.070 0.000 2.081 362 R HA -0.102 4.234 4.340 -0.007 0.000 0.235 362 R C 1.126 177.334 176.300 -0.153 0.000 1.131 362 R CA 0.608 56.646 56.100 -0.103 0.000 0.960 362 R CB -0.183 30.052 30.300 -0.108 0.000 0.856 362 R HN 0.339 nan 8.270 nan 0.000 0.436 366 G N 0.655 109.438 108.800 -0.029 0.000 5.347 366 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.299 366 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.299 366 G C 0.129 175.017 174.900 -0.020 0.000 1.492 366 G CA 0.931 46.017 45.100 -0.022 0.000 0.991 366 G HN 1.580 nan 8.290 nan 0.000 0.749 367 E N 1.996 122.193 120.200 -0.006 0.000 2.221 367 E HA 0.647 4.993 4.350 -0.007 0.000 0.268 367 E C -2.200 174.396 176.600 -0.006 0.000 0.933 367 E CA -1.702 54.696 56.400 -0.004 0.000 0.809 367 E CB 2.637 32.340 29.700 0.006 0.000 1.190 367 E HN 0.216 nan 8.360 nan 0.000 0.406 368 P HA -0.231 nan 4.420 nan 0.000 0.218 368 P C 1.200 178.477 177.300 -0.039 0.000 1.149 368 P CA 1.239 64.325 63.100 -0.022 0.000 0.817 368 P CB 0.037 31.730 31.700 -0.012 0.000 0.785 369 E N -0.365 119.824 120.200 -0.018 0.000 2.463 369 E HA -0.162 4.184 4.350 -0.007 0.000 0.201 369 E C 0.591 177.158 176.600 -0.056 0.000 1.045 369 E CA 0.961 57.346 56.400 -0.026 0.000 0.872 369 E CB -0.827 28.893 29.700 0.033 0.000 0.797 369 E HN 0.238 nan 8.360 nan 0.000 0.538 370 N N 0.565 119.258 118.700 -0.012 0.000 2.280 370 N HA 0.170 4.906 4.740 -0.007 0.000 0.192 370 N C 1.648 177.070 175.510 -0.146 0.000 1.109 370 N CA -0.014 53.078 53.050 0.070 0.000 0.855 370 N CB 0.140 38.723 38.487 0.160 0.000 0.974 370 N HN 0.271 nan 8.380 nan 0.000 0.482 371 I N 0.987 121.433 120.570 -0.208 0.000 2.179 371 I HA -0.250 3.916 4.170 -0.007 0.000 0.242 371 I C 2.269 178.220 176.117 -0.276 0.000 1.088 371 I CA 1.016 62.213 61.300 -0.172 0.000 1.357 371 I CB -0.174 37.765 38.000 -0.100 0.000 1.051 371 I HN 0.075 nan 8.210 nan 0.000 0.409 372 A N 0.715 123.229 122.820 -0.510 0.000 1.978 372 A HA -0.197 4.119 4.320 -0.007 0.000 0.220 372 A C 1.883 179.029 177.584 -0.730 0.000 1.170 372 A CA 1.543 53.243 52.037 -0.560 0.000 0.636 372 A CB -0.887 17.698 19.000 -0.692 0.000 0.810 372 A HN 0.405 nan 8.150 nan 0.000 0.448 373 F N -0.112 119.475 119.950 -0.606 0.000 2.661 373 F HA 0.107 4.630 4.527 -0.007 0.000 0.298 373 F C 1.702 177.368 175.800 -0.225 0.000 1.137 373 F CA -0.054 57.551 58.000 -0.658 0.000 1.454 373 F CB -0.759 37.956 39.000 -0.474 0.000 1.103 373 F HN 0.086 nan 8.300 nan 0.000 0.577 374 L N -0.056 121.152 121.223 -0.026 0.000 2.261 374 L HA -0.172 4.164 4.340 -0.007 0.000 0.216 374 L C 1.855 178.749 176.870 0.039 0.000 1.114 374 L CA 1.653 56.504 54.840 0.018 0.000 0.777 374 L CB -0.950 41.110 42.059 0.001 0.000 0.910 374 L HN 0.258 nan 8.230 nan 0.000 0.440 375 T N -5.380 109.213 114.554 0.065 0.000 3.251 375 T HA 0.073 4.419 4.350 -0.007 0.000 0.259 375 T C 1.099 175.847 174.700 0.081 0.000 0.998 375 T CA -0.197 61.935 62.100 0.053 0.000 0.905 375 T CB -0.269 68.628 68.868 0.048 0.000 1.067 375 T HN 0.079 nan 8.240 nan 0.000 0.569 376 N N 2.252 121.058 118.700 0.177 0.000 2.258 376 N HA -0.127 4.609 4.740 -0.007 0.000 0.187 376 N C 0.866 176.415 175.510 0.067 0.000 1.012 376 N CA 1.402 54.596 53.050 0.241 0.000 0.870 376 N CB -0.052 38.576 38.487 0.235 0.000 0.977 376 N HN 0.464 nan 8.380 nan 0.000 0.434 377 D N -0.952 119.415 120.400 -0.055 0.000 2.535 377 D HA 0.206 4.842 4.640 -0.007 0.000 0.229 377 D C -0.419 175.723 176.300 -0.264 0.000 1.238 377 D CA -0.000 53.948 54.000 -0.087 0.000 0.824 377 D CB 1.093 41.896 40.800 0.005 0.000 1.045 377 D HN 0.261 nan 8.370 nan 0.000 0.500 378 I N 1.500 121.786 120.570 -0.474 0.000 2.447 378 I HA 0.237 4.403 4.170 -0.007 0.000 0.287 378 I C -0.232 175.583 176.117 -0.502 0.000 1.023 378 I CA -0.512 60.595 61.300 -0.321 0.000 1.083 378 I CB 1.674 39.609 38.000 -0.110 0.000 1.245 378 I HN -0.127 nan 8.210 nan 0.000 0.434 382 P HA 0.072 nan 4.420 nan 0.000 0.257 382 P C -0.193 177.357 177.300 0.416 0.000 1.325 382 P CA 0.278 63.502 63.100 0.207 0.000 0.850 382 P CB -0.148 31.660 31.700 0.181 0.000 1.324 383 Y N -0.638 119.821 120.300 0.264 0.000 3.007 383 Y HA 0.174 4.720 4.550 -0.007 0.000 0.390 383 Y C 1.428 177.458 175.900 0.215 0.000 1.065 383 Y CA -1.272 56.925 58.100 0.161 0.000 1.845 383 Y CB -1.773 36.683 38.460 -0.007 0.000 1.828 383 Y HN -0.136 nan 8.280 nan 0.000 0.458 384 F N -1.015 119.033 119.950 0.163 0.000 2.293 384 F HA -0.133 4.390 4.527 -0.007 0.000 0.300 384 F C 1.740 177.625 175.800 0.141 0.000 1.086 384 F CA 1.206 59.269 58.000 0.104 0.000 1.375 384 F CB -0.276 38.747 39.000 0.038 0.000 1.045 384 F HN 0.293 nan 8.300 nan 0.000 0.516 385 H N -0.425 118.787 119.070 0.237 0.000 2.502 385 H HA 0.472 5.024 4.556 -0.007 0.000 0.268 385 H C 0.599 175.992 175.328 0.108 0.000 1.177 385 H CA 0.089 56.223 56.048 0.142 0.000 0.961 385 H CB -0.431 29.407 29.762 0.128 0.000 1.737 385 H HN 0.241 nan 8.280 nan 0.000 0.569 386 G N 0.999 109.839 108.800 0.067 0.000 2.725 386 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.220 386 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.220 386 G C -0.819 174.051 174.900 -0.050 0.000 1.357 386 G CA -0.274 44.811 45.100 -0.025 0.000 0.866 386 G HN 0.621 nan 8.290 nan 0.000 0.548 387 N N -0.378 118.176 118.700 -0.245 0.000 2.399 387 N HA 0.353 5.089 4.740 -0.007 0.000 0.284 387 N C 1.180 176.548 175.510 -0.237 0.000 1.025 387 N CA -0.416 52.418 53.050 -0.361 0.000 0.885 387 N CB 1.663 39.598 38.487 -0.920 0.000 1.339 387 N HN 0.772 nan 8.380 nan 0.000 0.487 388 R N 2.239 122.642 120.500 -0.163 0.000 2.056 388 R HA 0.104 4.440 4.340 -0.007 0.000 0.227 388 R C -0.158 175.987 176.300 -0.258 0.000 1.149 388 R CA 1.010 56.996 56.100 -0.189 0.000 0.937 388 R CB 0.038 30.225 30.300 -0.188 0.000 0.835 388 R HN 0.445 nan 8.270 nan 0.000 0.430 389 S N 0.535 116.076 115.700 -0.267 0.000 2.521 389 S HA 0.331 4.797 4.470 -0.007 0.000 0.295 389 S C -2.355 172.071 174.600 -0.291 0.000 1.098 389 S CA -1.278 56.745 58.200 -0.294 0.000 0.999 389 S CB 2.525 65.528 63.200 -0.329 0.000 1.034 389 S HN 0.277 nan 8.310 nan 0.000 0.483 390 P HA 0.225 nan 4.420 nan 0.000 0.268 390 P C 0.345 177.484 177.300 -0.267 0.000 1.329 390 P CA -0.096 62.806 63.100 -0.330 0.000 0.899 390 P CB 0.312 31.745 31.700 -0.445 0.000 1.378 391 R N 0.283 120.609 120.500 -0.289 0.000 2.246 391 R HA 0.307 4.643 4.340 -0.007 0.000 0.199 391 R C 1.032 177.222 176.300 -0.182 0.000 0.984 391 R CA 0.597 56.539 56.100 -0.264 0.000 1.015 391 R CB -0.386 29.670 30.300 -0.406 0.000 0.930 391 R HN -0.003 nan 8.270 nan 0.000 0.475 392 A N 2.659 125.372 122.820 -0.179 0.000 2.560 392 A HA -0.204 4.112 4.320 -0.007 0.000 0.299 392 A C -0.367 177.175 177.584 -0.069 0.000 1.484 392 A CA 0.928 52.906 52.037 -0.100 0.000 0.749 392 A CB -1.759 17.222 19.000 -0.031 0.000 1.072 392 A HN 0.460 nan 8.150 nan 0.000 0.426 393 N N -0.135 118.499 118.700 -0.111 0.000 2.577 393 N HA 0.432 5.168 4.740 -0.007 0.000 0.275 393 N C -1.609 173.853 175.510 -0.081 0.000 1.091 393 N CA -1.702 51.307 53.050 -0.069 0.000 0.843 393 N CB 1.506 39.961 38.487 -0.053 0.000 1.295 393 N HN 0.088 nan 8.380 nan 0.000 0.530 394 P HA 0.026 nan 4.420 nan 0.000 0.234 394 P C 0.056 177.310 177.300 -0.077 0.000 1.167 394 P CA 0.674 63.731 63.100 -0.072 0.000 0.763 394 P CB 0.527 32.195 31.700 -0.053 0.000 0.835 395 N N -0.478 118.199 118.700 -0.038 0.000 2.280 395 N HA 0.102 4.838 4.740 -0.007 0.000 0.192 395 N C 0.879 176.396 175.510 0.011 0.000 1.109 395 N CA 0.060 53.104 53.050 -0.010 0.000 0.855 395 N CB 0.127 38.627 38.487 0.022 0.000 0.974 395 N HN 0.254 nan 8.380 nan 0.000 0.482 396 L N 1.017 122.227 121.223 -0.021 0.000 2.473 396 L HA 0.134 4.470 4.340 -0.007 0.000 0.268 396 L C 0.964 177.812 176.870 -0.035 0.000 1.215 396 L CA 0.192 54.997 54.840 -0.059 0.000 0.823 396 L CB 0.476 42.484 42.059 -0.085 0.000 1.099 396 L HN 0.117 nan 8.230 nan 0.000 0.483 397 T N -1.539 112.948 114.554 -0.111 0.000 2.864 397 T HA 0.623 4.969 4.350 -0.007 0.000 0.289 397 T C -0.093 174.515 174.700 -0.154 0.000 1.082 397 T CA -0.630 61.422 62.100 -0.080 0.000 1.009 397 T CB 1.564 70.403 68.868 -0.048 0.000 1.234 397 T HN 0.656 nan 8.240 nan 0.000 0.526 398 G N -0.326 108.257 108.800 -0.363 0.000 2.507 398 G HA2 0.653 4.609 3.960 -0.007 0.000 0.271 398 G HA3 0.653 4.609 3.960 -0.007 0.000 0.271 398 G C -0.848 173.857 174.900 -0.324 0.000 1.189 398 G CA -0.926 43.880 45.100 -0.489 0.000 0.859 398 G HN 0.841 nan 8.290 nan 0.000 0.542 399 I N 0.162 120.648 120.570 -0.140 0.000 2.647 399 I HA 0.422 4.588 4.170 -0.007 0.000 0.295 399 I C -0.683 175.476 176.117 0.069 0.000 1.078 399 I CA -0.647 60.635 61.300 -0.030 0.000 1.048 399 I CB 2.511 40.520 38.000 0.015 0.000 1.239 399 I HN 0.190 nan 8.210 nan 0.000 0.421 400 I N 3.821 124.447 120.570 0.094 0.000 2.498 400 I HA 0.408 4.574 4.170 -0.007 0.000 0.290 400 I C -0.001 176.183 176.117 0.111 0.000 1.032 400 I CA -0.416 60.968 61.300 0.141 0.000 1.073 400 I CB 2.434 40.545 38.000 0.185 0.000 1.251 400 I HN 0.615 nan 8.210 nan 0.000 0.426 401 T N 0.562 115.188 114.554 0.120 0.000 2.927 401 T HA 0.670 5.016 4.350 -0.007 0.000 0.286 401 T C 0.786 175.528 174.700 0.071 0.000 1.040 401 T CA -0.012 62.152 62.100 0.106 0.000 1.010 401 T CB 1.752 70.715 68.868 0.157 0.000 1.177 401 T HN 1.093 nan 8.240 nan 0.000 0.546 402 G N 0.343 109.179 108.800 0.060 0.000 2.160 402 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.251 402 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.251 402 G C -0.047 174.878 174.900 0.043 0.000 1.008 402 G CA 0.221 45.342 45.100 0.035 0.000 0.724 402 G HN 0.904 nan 8.290 nan 0.000 0.514 403 L N -0.382 120.872 121.223 0.052 0.000 2.380 403 L HA 0.523 4.859 4.340 -0.007 0.000 0.273 403 L C 0.867 177.764 176.870 0.046 0.000 1.138 403 L CA 0.077 54.951 54.840 0.056 0.000 0.832 403 L CB 0.851 42.943 42.059 0.056 0.000 1.124 403 L HN 0.122 nan 8.230 nan 0.000 0.454 404 K N 2.113 122.544 120.400 0.051 0.000 2.395 404 K HA 0.493 4.809 4.320 -0.007 0.000 0.245 404 K C -1.145 175.480 176.600 0.041 0.000 1.017 404 K CA -1.045 55.267 56.287 0.042 0.000 0.852 404 K CB 2.017 34.543 32.500 0.043 0.000 1.311 404 K HN 0.207 nan 8.250 nan 0.000 0.452 405 L N 1.712 122.955 121.223 0.032 0.000 2.449 405 L HA 0.300 4.636 4.340 -0.007 0.000 0.255 405 L C -0.962 175.927 176.870 0.032 0.000 1.167 405 L CA 0.525 55.381 54.840 0.027 0.000 1.090 405 L CB 0.033 42.104 42.059 0.020 0.000 1.385 405 L HN 0.492 nan 8.230 nan 0.000 0.411 406 S N 1.260 116.986 115.700 0.044 0.000 2.533 406 S HA 0.690 5.156 4.470 -0.007 0.000 0.271 406 S C -0.677 173.970 174.600 0.079 0.000 1.143 406 S CA -0.431 57.803 58.200 0.056 0.000 0.891 406 S CB 1.595 64.832 63.200 0.061 0.000 1.105 406 S HN 0.304 nan 8.310 nan 0.000 0.468 407 T N 3.299 117.904 114.554 0.085 0.000 3.209 407 T HA 0.459 4.804 4.350 -0.007 0.000 0.366 407 T C -0.380 174.424 174.700 0.174 0.000 1.293 407 T CA -0.517 61.661 62.100 0.130 0.000 1.417 407 T CB 0.442 69.324 68.868 0.024 0.000 1.013 407 T HN 0.784 nan 8.240 nan 0.000 0.572 408 T N -0.787 113.882 114.554 0.192 0.000 2.926 408 T HA 0.592 4.938 4.350 -0.007 0.000 0.289 408 T C -2.229 172.518 174.700 0.077 0.000 1.054 408 T CA -2.214 59.957 62.100 0.119 0.000 1.015 408 T CB 1.971 70.880 68.868 0.069 0.000 1.167 408 T HN -0.155 nan 8.240 nan 0.000 0.526 409 P HA 0.015 nan 4.420 nan 0.000 0.218 409 P C 1.096 178.366 177.300 -0.050 0.000 1.149 409 P CA 0.936 64.013 63.100 -0.038 0.000 0.817 409 P CB 0.077 31.773 31.700 -0.006 0.000 0.785 410 E N 0.132 120.329 120.200 -0.005 0.000 2.058 410 E HA -0.156 4.190 4.350 -0.007 0.000 0.194 410 E C 0.958 177.560 176.600 0.003 0.000 0.997 410 E CA 1.006 57.409 56.400 0.006 0.000 0.801 410 E CB -1.032 28.680 29.700 0.019 0.000 0.746 410 E HN 0.393 nan 8.360 nan 0.000 0.450 414 L N 0.188 121.469 121.223 0.096 0.000 2.056 414 L HA -0.033 4.303 4.340 -0.007 0.000 0.207 414 L C 2.587 179.518 176.870 0.101 0.000 1.078 414 L CA 1.885 56.777 54.840 0.087 0.000 0.749 414 L CB -0.340 41.754 42.059 0.058 0.000 0.901 414 L HN 0.533 nan 8.230 nan 0.000 0.433 415 R N -0.625 119.943 120.500 0.113 0.000 2.081 415 R HA -0.242 4.094 4.340 -0.007 0.000 0.235 415 R C 2.494 178.892 176.300 0.163 0.000 1.131 415 R CA 1.750 57.929 56.100 0.132 0.000 0.960 415 R CB -0.426 29.964 30.300 0.151 0.000 0.856 415 R HN 0.324 nan 8.270 nan 0.000 0.436 416 Y N 0.862 121.193 120.300 0.050 0.000 2.128 416 Y HA -0.265 4.281 4.550 -0.007 0.000 0.284 416 Y C 1.872 177.827 175.900 0.091 0.000 1.154 416 Y CA 1.729 59.875 58.100 0.077 0.000 1.149 416 Y CB -0.561 37.947 38.460 0.080 0.000 0.976 416 Y HN 0.142 nan 8.280 nan 0.000 0.505 417 L N 1.302 122.469 121.223 -0.093 0.000 2.012 417 L HA -0.108 4.228 4.340 -0.007 0.000 0.210 417 L C 2.505 179.327 176.870 -0.081 0.000 1.073 417 L CA 2.259 56.986 54.840 -0.187 0.000 0.748 417 L CB -1.466 40.574 42.059 -0.031 0.000 0.891 417 L HN 0.342 nan 8.230 nan 0.000 0.431 418 A N -1.788 121.034 122.820 0.004 0.000 1.978 418 A HA -0.201 4.115 4.320 -0.007 0.000 0.220 418 A C 2.240 179.848 177.584 0.040 0.000 1.170 418 A CA 2.240 54.301 52.037 0.041 0.000 0.636 418 A CB -1.128 17.907 19.000 0.060 0.000 0.810 418 A HN 0.547 nan 8.150 nan 0.000 0.448 419 T N 0.175 114.740 114.554 0.019 0.000 2.737 419 T HA -0.050 4.296 4.350 -0.007 0.000 0.265 419 T C 1.809 176.500 174.700 -0.014 0.000 1.038 419 T CA 1.366 63.477 62.100 0.019 0.000 1.144 419 T CB -0.373 68.515 68.868 0.035 0.000 0.866 419 T HN 0.425 nan 8.240 nan 0.000 0.434 420 I N 1.227 121.744 120.570 -0.089 0.000 2.151 420 I HA -0.284 3.882 4.170 -0.007 0.000 0.243 420 I C 2.809 178.815 176.117 -0.185 0.000 1.080 420 I CA 1.566 62.789 61.300 -0.129 0.000 1.339 420 I CB -0.409 37.463 38.000 -0.214 0.000 1.039 420 I HN 0.330 nan 8.210 nan 0.000 0.409 421 Q N 0.339 120.079 119.800 -0.101 0.000 2.119 421 Q HA -0.167 4.169 4.340 -0.007 0.000 0.201 421 Q C 2.451 178.411 176.000 -0.067 0.000 0.972 421 Q CA 1.623 57.397 55.803 -0.048 0.000 0.847 421 Q CB -0.297 28.532 28.738 0.151 0.000 0.903 421 Q HN 0.590 nan 8.270 nan 0.000 0.433 422 A N 0.951 123.783 122.820 0.020 0.000 1.902 422 A HA -0.154 4.162 4.320 -0.007 0.000 0.217 422 A C 2.061 179.663 177.584 0.030 0.000 1.181 422 A CA 1.080 53.180 52.037 0.104 0.000 0.623 422 A CB -0.639 18.470 19.000 0.182 0.000 0.818 422 A HN 0.287 nan 8.150 nan 0.000 0.443 423 L N -0.946 120.266 121.223 -0.018 0.000 2.093 423 L HA -0.174 4.162 4.340 -0.007 0.000 0.208 423 L C 3.066 179.820 176.870 -0.193 0.000 1.085 423 L CA 0.955 55.794 54.840 -0.001 0.000 0.755 423 L CB -0.488 41.617 42.059 0.077 0.000 0.904 423 L HN 0.454 nan 8.230 nan 0.000 0.435 424 A N 0.058 122.544 122.820 -0.556 0.000 1.930 424 A HA -0.128 4.188 4.320 -0.007 0.000 0.217 424 A C 2.218 179.477 177.584 -0.542 0.000 1.175 424 A CA 1.198 52.674 52.037 -0.935 0.000 0.627 424 A CB -0.548 17.752 19.000 -1.166 0.000 0.815 424 A HN 0.348 nan 8.150 nan 0.000 0.443 425 L N -0.708 120.224 121.223 -0.484 0.000 2.093 425 L HA -0.086 4.250 4.340 -0.007 0.000 0.208 425 L C 2.803 179.255 176.870 -0.696 0.000 1.085 425 L CA 0.980 55.441 54.840 -0.632 0.000 0.755 425 L CB -0.720 40.887 42.059 -0.752 0.000 0.904 425 L HN 0.474 nan 8.230 nan 0.000 0.435 426 G N -0.886 107.643 108.800 -0.453 0.000 2.422 426 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.218 426 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.218 426 G C 1.598 176.481 174.900 -0.029 0.000 1.146 426 G CA 1.281 46.378 45.100 -0.005 0.000 0.769 426 G HN 0.260 nan 8.290 nan 0.000 0.547 427 T N 0.017 114.526 114.554 -0.074 0.000 2.746 427 T HA -0.083 4.263 4.350 -0.007 0.000 0.267 427 T C 2.324 176.967 174.700 -0.095 0.000 1.039 427 T CA 1.247 63.337 62.100 -0.018 0.000 1.142 427 T CB -0.109 68.837 68.868 0.131 0.000 0.866 427 T HN 0.336 nan 8.240 nan 0.000 0.444 428 R N -0.113 120.266 120.500 -0.201 0.000 2.091 428 R HA -0.199 4.137 4.340 -0.007 0.000 0.238 428 R C 2.407 178.652 176.300 -0.091 0.000 1.136 428 R CA 1.703 57.644 56.100 -0.265 0.000 0.959 428 R CB -0.348 29.608 30.300 -0.574 0.000 0.856 428 R HN 0.395 nan 8.270 nan 0.000 0.437 429 H N 0.575 119.601 119.070 -0.074 0.000 2.353 429 H HA -0.047 4.506 4.556 -0.007 0.000 0.300 429 H C 1.924 177.266 175.328 0.023 0.000 1.090 429 H CA 2.013 58.152 56.048 0.152 0.000 1.327 429 H CB -0.266 29.645 29.762 0.248 0.000 1.383 429 H HN 0.217 nan 8.280 nan 0.000 0.508 430 I N -0.245 120.274 120.570 -0.085 0.000 2.127 430 I HA -0.280 3.886 4.170 -0.007 0.000 0.241 430 I C 2.435 178.472 176.117 -0.134 0.000 1.075 430 I CA 1.405 62.574 61.300 -0.218 0.000 1.334 430 I CB -0.268 37.495 38.000 -0.395 0.000 1.040 430 I HN 0.206 nan 8.210 nan 0.000 0.405 431 I N 0.436 120.954 120.570 -0.088 0.000 2.179 431 I HA -0.298 3.868 4.170 -0.007 0.000 0.242 431 I C 2.486 178.585 176.117 -0.031 0.000 1.088 431 I CA 1.544 62.805 61.300 -0.065 0.000 1.357 431 I CB -0.453 37.515 38.000 -0.055 0.000 1.051 431 I HN 0.250 nan 8.210 nan 0.000 0.409 432 E N 0.108 120.314 120.200 0.009 0.000 2.085 432 E HA -0.142 4.204 4.350 -0.007 0.000 0.194 432 E C 1.029 177.665 176.600 0.059 0.000 0.994 432 E CA 1.160 57.598 56.400 0.062 0.000 0.801 432 E CB -0.209 29.584 29.700 0.153 0.000 0.743 432 E HN 0.478 nan 8.360 nan 0.000 0.453 436 Q N -0.016 119.805 119.800 0.036 0.000 2.360 436 Q HA 0.325 4.661 4.340 -0.007 0.000 0.202 436 Q C -0.098 175.912 176.000 0.016 0.000 0.915 436 Q CA 0.441 56.261 55.803 0.028 0.000 0.943 436 Q CB 0.408 29.170 28.738 0.040 0.000 1.064 436 Q HN 0.193 nan 8.270 nan 0.000 0.511 437 N N -0.956 117.747 118.700 0.006 0.000 2.466 437 N HA 0.149 4.885 4.740 -0.007 0.000 0.272 437 N C 0.151 175.537 175.510 -0.205 0.000 1.455 437 N CA 0.590 53.633 53.050 -0.012 0.000 0.875 437 N CB 1.922 40.437 38.487 0.047 0.000 1.372 437 N HN 0.287 nan 8.380 nan 0.000 0.492 438 G N 0.078 108.690 108.800 -0.313 0.000 2.336 438 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.194 438 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.194 438 G C -0.401 174.130 174.900 -0.615 0.000 0.999 438 G CA -0.435 44.157 45.100 -0.847 0.000 0.669 438 G HN 0.256 nan 8.290 nan 0.000 0.482 439 Y N 0.444 120.610 120.300 -0.223 0.000 2.568 439 Y HA 0.683 5.228 4.550 -0.007 0.000 0.327 439 Y C 0.809 176.680 175.900 -0.048 0.000 1.163 439 Y CA -0.865 57.178 58.100 -0.094 0.000 1.219 439 Y CB 1.291 39.715 38.460 -0.059 0.000 1.308 439 Y HN -0.001 nan 8.280 nan 0.000 0.503 440 N N 1.625 120.419 118.700 0.156 0.000 2.646 440 N HA 0.235 4.971 4.740 -0.007 0.000 0.303 440 N C -1.268 174.297 175.510 0.091 0.000 1.921 440 N CA 0.030 53.132 53.050 0.088 0.000 0.872 440 N CB 0.626 39.144 38.487 0.051 0.000 1.327 440 N HN 0.481 nan 8.380 nan 0.000 0.492 441 I N 1.430 122.062 120.570 0.103 0.000 2.618 441 I HA -0.051 4.115 4.170 -0.007 0.000 0.284 441 I C 0.885 177.020 176.117 0.030 0.000 1.146 441 I CA 0.545 61.886 61.300 0.068 0.000 1.425 441 I CB 0.606 38.623 38.000 0.029 0.000 1.383 441 I HN 0.204 nan 8.210 nan 0.000 0.562 442 D N 1.763 122.177 120.400 0.023 0.000 2.538 442 D HA 0.142 4.778 4.640 -0.007 0.000 0.241 442 D C 0.041 176.338 176.300 -0.004 0.000 1.297 442 D CA -0.077 53.925 54.000 0.004 0.000 0.804 442 D CB 0.483 41.287 40.800 0.006 0.000 1.122 442 D HN 0.394 nan 8.370 nan 0.000 0.519 447 S N 0.364 116.002 115.700 -0.104 0.000 2.588 447 S HA 0.992 5.458 4.470 -0.007 0.000 0.275 447 S C 0.415 174.942 174.600 -0.121 0.000 1.130 447 S CA 0.424 58.565 58.200 -0.099 0.000 0.855 447 S CB 1.140 64.287 63.200 -0.089 0.000 1.116 447 S HN 2.993 nan 8.310 nan 0.000 0.472 448 G N 0.606 109.336 108.800 -0.116 0.000 2.568 448 G HA2 0.287 4.243 3.960 -0.007 0.000 0.222 448 G HA3 0.287 4.243 3.960 -0.007 0.000 0.222 448 G C 0.327 175.109 174.900 -0.197 0.000 1.321 448 G CA -0.097 44.924 45.100 -0.132 0.000 0.893 448 G HN 1.966 nan 8.290 nan 0.000 0.569 449 G N -0.727 107.942 108.800 -0.219 0.000 2.353 449 G HA2 0.552 4.508 3.960 -0.007 0.000 0.239 449 G HA3 0.552 4.508 3.960 -0.007 0.000 0.239 449 G C 1.587 176.147 174.900 -0.566 0.000 1.295 449 G CA 1.900 46.807 45.100 -0.321 0.000 0.884 449 G HN 2.624 nan 8.290 nan 0.000 0.537 450 G N 1.156 109.522 108.800 -0.723 0.000 2.279 450 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.223 450 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.223 450 G C 1.590 176.087 174.900 -0.672 0.000 1.015 450 G CA 0.930 45.244 45.100 -1.310 0.000 0.621 450 G HN 1.758 nan 8.290 nan 0.000 0.506 451 T N -1.025 113.299 114.554 -0.384 0.000 3.007 451 T HA 0.176 4.522 4.350 -0.007 0.000 0.270 451 T C 1.708 176.339 174.700 -0.115 0.000 1.107 451 T CA 1.687 63.684 62.100 -0.173 0.000 1.118 451 T CB -0.112 68.681 68.868 -0.125 0.000 0.889 451 T HN 0.454 nan 8.240 nan 0.000 0.506 452 K N 1.091 121.405 120.400 -0.144 0.000 2.387 452 K HA 0.215 4.531 4.320 -0.007 0.000 0.198 452 K C 0.295 176.864 176.600 -0.051 0.000 1.022 452 K CA -0.193 56.048 56.287 -0.077 0.000 1.128 452 K CB 0.133 32.593 32.500 -0.066 0.000 0.853 452 K HN 0.459 nan 8.250 nan 0.000 0.523 453 N N 1.459 120.114 118.700 -0.075 0.000 2.511 453 N HA 0.123 4.859 4.740 -0.007 0.000 0.249 453 N C -2.140 173.425 175.510 0.092 0.000 0.971 453 N CA -2.134 50.923 53.050 0.012 0.000 0.938 453 N CB 1.198 39.643 38.487 -0.070 0.000 1.131 453 N HN -0.218 nan 8.380 nan 0.000 0.505 454 P HA -0.106 nan 4.420 nan 0.000 0.218 454 P C 1.087 178.448 177.300 0.102 0.000 1.149 454 P CA 0.951 64.102 63.100 0.085 0.000 0.817 454 P CB 0.416 32.158 31.700 0.070 0.000 0.785 455 I N -1.973 118.677 120.570 0.133 0.000 2.286 455 I HA -0.195 3.971 4.170 -0.007 0.000 0.245 455 I C 2.340 178.528 176.117 0.118 0.000 1.104 455 I CA 1.060 62.426 61.300 0.111 0.000 1.397 455 I CB -0.556 37.518 38.000 0.124 0.000 1.072 455 I HN -0.154 nan 8.210 nan 0.000 0.417 456 F N 1.580 121.532 119.950 0.003 0.000 2.065 456 F HA -0.278 4.245 4.527 -0.007 0.000 0.298 456 F C 2.394 178.211 175.800 0.029 0.000 1.112 456 F CA 1.925 59.928 58.000 0.004 0.000 1.212 456 F CB -0.223 38.736 39.000 -0.068 0.000 0.975 456 F HN -0.238 nan 8.300 nan 0.000 0.476 457 V N 0.189 120.268 119.914 0.274 0.000 2.261 457 V HA -0.338 3.778 4.120 -0.007 0.000 0.246 457 V C 2.290 178.404 176.094 0.033 0.000 1.047 457 V CA 2.202 64.582 62.300 0.132 0.000 1.015 457 V CB -0.955 30.925 31.823 0.096 0.000 0.642 457 V HN 0.386 nan 8.190 nan 0.000 0.446 458 Q N 0.160 119.972 119.800 0.021 0.000 2.084 458 Q HA -0.201 4.135 4.340 -0.007 0.000 0.202 458 Q C 2.068 178.017 176.000 -0.085 0.000 0.978 458 Q CA 1.752 57.541 55.803 -0.022 0.000 0.844 458 Q CB -0.254 28.480 28.738 -0.006 0.000 0.898 458 Q HN 0.607 nan 8.270 nan 0.000 0.426 459 E N -1.024 119.114 120.200 -0.103 0.000 2.285 459 E HA -0.112 4.234 4.350 -0.007 0.000 0.194 459 E C 1.791 178.140 176.600 -0.419 0.000 0.997 459 E CA 0.737 56.992 56.400 -0.241 0.000 0.845 459 E CB -0.264 29.350 29.700 -0.143 0.000 0.782 459 E HN 0.561 nan 8.360 nan 0.000 0.491 460 H N 0.959 119.794 119.070 -0.392 0.000 2.353 460 H HA 0.019 4.571 4.556 -0.007 0.000 0.300 460 H C 1.971 177.111 175.328 -0.314 0.000 1.090 460 H CA 1.723 57.538 56.048 -0.388 0.000 1.327 460 H CB -0.119 29.421 29.762 -0.369 0.000 1.383 460 H HN 0.213 nan 8.280 nan 0.000 0.508 461 A N 0.800 123.542 122.820 -0.130 0.000 1.902 461 A HA -0.197 4.119 4.320 -0.007 0.000 0.217 461 A C 2.125 179.585 177.584 -0.208 0.000 1.181 461 A CA 1.720 53.678 52.037 -0.131 0.000 0.623 461 A CB -0.287 18.666 19.000 -0.078 0.000 0.818 461 A HN 0.396 nan 8.150 nan 0.000 0.443 462 N N 0.567 119.095 118.700 -0.288 0.000 2.120 462 N HA -0.098 4.638 4.740 -0.007 0.000 0.188 462 N C 1.858 177.022 175.510 -0.578 0.000 1.024 462 N CA 1.646 54.488 53.050 -0.348 0.000 0.852 462 N CB -0.603 37.708 38.487 -0.294 0.000 1.003 462 N HN 0.468 nan 8.380 nan 0.000 0.424 463 A N 0.353 122.605 122.820 -0.946 0.000 1.929 463 A HA -0.091 4.225 4.320 -0.007 0.000 0.216 463 A C 2.281 179.592 177.584 -0.454 0.000 1.176 463 A CA 2.058 53.593 52.037 -0.836 0.000 0.628 463 A CB -0.821 17.661 19.000 -0.863 0.000 0.816 463 A HN 0.507 nan 8.150 nan 0.000 0.444 464 T N -4.588 109.743 114.554 -0.372 0.000 3.067 464 T HA 0.363 4.709 4.350 -0.007 0.000 0.257 464 T C 1.495 176.081 174.700 -0.190 0.000 1.105 464 T CA 1.139 63.075 62.100 -0.274 0.000 1.104 464 T CB -0.171 68.577 68.868 -0.200 0.000 0.925 464 T HN 1.654 nan 8.240 nan 0.000 0.498 465 G N 0.656 109.357 108.800 -0.166 0.000 2.168 465 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.257 465 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.257 465 G C 0.139 174.994 174.900 -0.075 0.000 0.997 465 G CA 0.053 45.094 45.100 -0.098 0.000 0.708 465 G HN 0.766 nan 8.290 nan 0.000 0.520 466 C N 0.446 119.695 119.300 -0.084 0.000 2.411 466 C HA 0.886 5.341 4.460 -0.007 0.000 0.330 466 C C 1.262 176.222 174.990 -0.050 0.000 1.224 466 C CA -0.240 58.745 59.018 -0.056 0.000 1.770 466 C CB 1.006 28.716 27.740 -0.050 0.000 2.297 466 C HN 1.024 nan 8.230 nan 0.000 0.507 470 L N 4.324 125.535 121.223 -0.020 0.000 2.325 470 L HA 0.751 5.087 4.340 -0.007 0.000 0.278 470 L C -2.171 174.686 176.870 -0.022 0.000 1.023 470 L CA -1.729 53.096 54.840 -0.025 0.000 0.811 470 L CB 1.876 43.922 42.059 -0.021 0.000 1.249 470 L HN 0.345 nan 8.230 nan 0.000 0.431 471 P HA 0.167 nan 4.420 nan 0.000 0.282 471 P C 0.081 177.375 177.300 -0.010 0.000 1.249 471 P CA -0.417 62.670 63.100 -0.021 0.000 0.806 471 P CB 1.414 33.097 31.700 -0.028 0.000 0.984 472 E N 0.312 120.510 120.200 -0.004 0.000 2.058 472 E HA -0.202 4.144 4.350 -0.007 0.000 0.194 472 E C 0.362 176.974 176.600 0.019 0.000 0.997 472 E CA 1.288 57.693 56.400 0.008 0.000 0.801 472 E CB 0.108 29.816 29.700 0.013 0.000 0.746 472 E HN 0.462 nan 8.360 nan 0.000 0.450 473 E N -0.492 119.725 120.200 0.028 0.000 2.146 473 E HA 0.049 4.395 4.350 -0.007 0.000 0.282 473 E C 0.354 176.976 176.600 0.036 0.000 0.989 473 E CA -0.004 56.431 56.400 0.058 0.000 0.799 473 E CB 1.260 31.026 29.700 0.109 0.000 1.088 473 E HN 0.050 nan 8.360 nan 0.000 0.397 474 S N 3.485 119.204 115.700 0.032 0.000 2.453 474 S HA -0.045 4.421 4.470 -0.007 0.000 0.231 474 S C 0.513 175.123 174.600 0.016 0.000 1.005 474 S CA 0.351 58.556 58.200 0.008 0.000 0.949 474 S CB -0.054 63.145 63.200 -0.002 0.000 0.774 474 S HN 0.497 nan 8.310 nan 0.000 0.510 475 E N 2.685 122.921 120.200 0.060 0.000 2.148 475 E HA 0.509 4.855 4.350 -0.007 0.000 0.308 475 E C 0.605 177.237 176.600 0.054 0.000 1.278 475 E CA -0.051 56.399 56.400 0.082 0.000 1.368 475 E CB -0.098 29.705 29.700 0.172 0.000 1.229 475 E HN 0.600 nan 8.360 nan 0.000 0.494 479 L N 1.298 122.331 121.223 -0.316 0.000 2.056 479 L HA 0.128 4.464 4.340 -0.007 0.000 0.207 479 L C 2.134 178.725 176.870 -0.464 0.000 1.078 479 L CA 2.678 57.044 54.840 -0.790 0.000 0.749 479 L CB -0.783 40.959 42.059 -0.529 0.000 0.901 479 L HN 0.213 nan 8.230 nan 0.000 0.433 480 G N -1.429 107.218 108.800 -0.255 0.000 2.440 480 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.218 480 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.218 480 G C 1.576 176.382 174.900 -0.157 0.000 1.154 480 G CA 0.942 45.931 45.100 -0.185 0.000 0.767 480 G HN 0.483 nan 8.290 nan 0.000 0.552 481 S N 0.875 116.497 115.700 -0.130 0.000 2.356 481 S HA 0.210 4.676 4.470 -0.007 0.000 0.223 481 S C 1.910 176.449 174.600 -0.101 0.000 1.032 481 S CA 0.554 58.703 58.200 -0.084 0.000 1.005 481 S CB -0.344 62.824 63.200 -0.053 0.000 0.867 481 S HN 0.729 nan 8.310 nan 0.000 0.449 486 T N 0.414 114.885 114.554 -0.138 0.000 2.788 486 T HA -0.037 4.309 4.350 -0.007 0.000 0.268 486 T C 2.259 176.922 174.700 -0.063 0.000 1.044 486 T CA 2.139 64.037 62.100 -0.337 0.000 1.139 486 T CB -0.359 68.207 68.868 -0.504 0.000 0.867 486 T HN 0.182 nan 8.240 nan 0.000 0.454 487 V N 2.057 121.971 119.914 -0.001 0.000 2.379 487 V HA 0.046 4.162 4.120 -0.007 0.000 0.245 487 V C 3.288 179.402 176.094 0.034 0.000 1.044 487 V CA 1.418 63.739 62.300 0.035 0.000 1.036 487 V CB -1.406 30.432 31.823 0.025 0.000 0.664 487 V HN 0.688 nan 8.190 nan 0.000 0.453 488 A N 0.132 122.976 122.820 0.041 0.000 1.930 488 A HA -0.030 4.286 4.320 -0.007 0.000 0.217 488 A C 2.313 179.937 177.584 0.066 0.000 1.175 488 A CA 1.782 53.851 52.037 0.053 0.000 0.627 488 A CB -0.597 18.443 19.000 0.066 0.000 0.815 488 A HN 0.564 nan 8.150 nan 0.000 0.443 489 A N -1.892 120.984 122.820 0.093 0.000 2.168 489 A HA 0.370 4.686 4.320 -0.007 0.000 0.215 489 A C 1.911 179.533 177.584 0.064 0.000 1.152 489 A CA 1.384 53.488 52.037 0.113 0.000 0.716 489 A CB -0.861 18.280 19.000 0.235 0.000 0.794 489 A HN 1.887 nan 8.150 nan 0.000 0.465 490 G N -2.162 106.658 108.800 0.032 0.000 2.157 490 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.248 490 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.248 490 G C 0.884 175.755 174.900 -0.048 0.000 0.979 490 G CA 0.510 45.613 45.100 0.005 0.000 0.650 490 G HN 0.604 nan 8.290 nan 0.000 0.529 491 V N -0.688 119.162 119.914 -0.106 0.000 2.379 491 V HA 0.248 4.364 4.120 -0.007 0.000 0.245 491 V C 1.339 177.114 176.094 -0.532 0.000 1.044 491 V CA 1.698 63.813 62.300 -0.309 0.000 1.036 491 V CB -0.346 31.250 31.823 -0.378 0.000 0.664 491 V HN 0.337 nan 8.190 nan 0.000 0.453 492 F N -0.693 119.207 119.950 -0.083 0.000 2.507 492 F HA 0.385 4.908 4.527 -0.007 0.000 0.327 492 F C 1.244 177.017 175.800 -0.045 0.000 1.068 492 F CA -0.548 57.410 58.000 -0.069 0.000 0.965 492 F CB 1.547 40.487 39.000 -0.100 0.000 1.192 492 F HN -0.181 nan 8.300 nan 0.000 0.476 493 E N 0.275 120.581 120.200 0.178 0.000 2.435 493 E HA 0.029 4.375 4.350 -0.007 0.000 0.195 493 E C -0.224 176.422 176.600 0.075 0.000 1.029 493 E CA 0.315 56.770 56.400 0.091 0.000 0.865 493 E CB 0.399 30.140 29.700 0.069 0.000 0.833 493 E HN 0.552 nan 8.360 nan 0.000 0.510 494 S N -1.868 113.882 115.700 0.084 0.000 2.567 494 S HA 0.232 4.698 4.470 -0.007 0.000 0.270 494 S C 0.429 175.038 174.600 0.014 0.000 1.152 494 S CA -0.833 57.395 58.200 0.045 0.000 0.835 494 S CB 0.697 63.925 63.200 0.047 0.000 1.115 494 S HN 0.017 nan 8.310 nan 0.000 0.459 495 L N 0.684 121.903 121.223 -0.008 0.000 2.017 495 L HA 0.032 4.368 4.340 -0.007 0.000 0.208 495 L C -0.815 176.020 176.870 -0.058 0.000 1.073 495 L CA 1.450 56.259 54.840 -0.052 0.000 0.745 495 L CB -1.468 40.552 42.059 -0.065 0.000 0.894 495 L HN 0.539 nan 8.230 nan 0.000 0.432 496 P HA -0.213 nan 4.420 nan 0.000 0.215 496 P C 1.378 178.655 177.300 -0.037 0.000 1.153 496 P CA 1.314 64.469 63.100 0.091 0.000 0.853 496 P CB 0.077 31.881 31.700 0.173 0.000 0.788 497 E N -0.139 120.016 120.200 -0.075 0.000 2.038 497 E HA -0.133 4.213 4.350 -0.007 0.000 0.195 497 E C 0.997 177.299 176.600 -0.498 0.000 1.000 497 E CA 0.692 56.990 56.400 -0.171 0.000 0.803 497 E CB -0.445 29.234 29.700 -0.035 0.000 0.750 497 E HN 0.089 nan 8.360 nan 0.000 0.448 504 R N 0.905 121.386 120.500 -0.032 0.000 2.795 504 R HA 0.681 5.017 4.340 -0.007 0.000 0.268 504 R C -1.367 174.922 176.300 -0.019 0.000 1.041 504 R CA -1.170 54.915 56.100 -0.025 0.000 0.927 504 R CB 0.803 31.092 30.300 -0.019 0.000 1.235 504 R HN 0.612 nan 8.270 nan 0.000 0.463 505 I N 1.343 121.903 120.570 -0.017 0.000 2.416 505 I HA 0.168 4.334 4.170 -0.007 0.000 0.288 505 I C 1.291 177.402 176.117 -0.010 0.000 1.051 505 I CA 0.155 61.447 61.300 -0.014 0.000 1.375 505 I CB 1.583 39.574 38.000 -0.014 0.000 1.407 505 I HN 0.991 nan 8.210 nan 0.000 0.516 506 G N 5.577 114.371 108.800 -0.009 0.000 2.662 506 G HA2 0.059 4.015 3.960 -0.007 0.000 0.212 506 G HA3 0.059 4.015 3.960 -0.007 0.000 0.212 506 G C 0.431 175.329 174.900 -0.004 0.000 1.141 506 G CA 0.176 45.273 45.100 -0.004 0.000 0.797 506 G HN 0.555 nan 8.290 nan 0.000 0.531 507 K N -0.368 120.028 120.400 -0.006 0.000 2.583 507 K HA 0.373 4.689 4.320 -0.007 0.000 0.260 507 K C -1.871 174.725 176.600 -0.007 0.000 0.931 507 K CA -0.479 55.805 56.287 -0.005 0.000 0.849 507 K CB 1.507 34.006 32.500 -0.003 0.000 1.347 507 K HN -0.039 nan 8.250 nan 0.000 0.425 508 T N 2.553 117.104 114.554 -0.006 0.000 2.786 508 T HA 0.368 4.714 4.350 -0.007 0.000 0.283 508 T C -1.103 173.593 174.700 -0.006 0.000 0.992 508 T CA -0.523 61.573 62.100 -0.008 0.000 0.954 508 T CB 1.252 70.115 68.868 -0.008 0.000 0.934 508 T HN 0.225 nan 8.240 nan 0.000 0.440 509 V N 4.922 124.832 119.914 -0.008 0.000 2.334 509 V HA 0.450 4.566 4.120 -0.007 0.000 0.281 509 V C 0.762 176.847 176.094 -0.015 0.000 1.016 509 V CA -0.838 61.458 62.300 -0.008 0.000 0.832 509 V CB 1.249 33.069 31.823 -0.004 0.000 0.999 509 V HN 1.071 nan 8.190 nan 0.000 0.439 510 T N 4.212 118.758 114.554 -0.014 0.000 2.918 510 T HA 0.595 4.941 4.350 -0.007 0.000 0.283 510 T C -2.643 172.042 174.700 -0.025 0.000 1.001 510 T CA -2.237 59.852 62.100 -0.018 0.000 1.041 510 T CB 1.544 70.405 68.868 -0.011 0.000 1.028 510 T HN 0.373 nan 8.240 nan 0.000 0.511 511 P HA 0.136 nan 4.420 nan 0.000 0.268 511 P C 0.183 177.476 177.300 -0.011 0.000 1.208 511 P CA -0.206 62.873 63.100 -0.035 0.000 0.777 511 P CB 0.483 32.162 31.700 -0.035 0.000 0.875 512 Q N 0.028 119.827 119.800 -0.001 0.000 3.052 512 Q HA 0.204 4.540 4.340 -0.007 0.000 0.218 512 Q C 0.554 176.572 176.000 0.031 0.000 1.162 512 Q CA -0.193 55.618 55.803 0.013 0.000 0.379 512 Q CB -0.532 28.212 28.738 0.010 0.000 5.651 512 Q HN 0.531 nan 8.270 nan 0.000 0.323 513 T N -1.903 112.680 114.554 0.048 0.000 2.788 513 T HA 0.099 4.445 4.350 -0.007 0.000 0.287 513 T C 0.557 175.304 174.700 0.079 0.000 1.007 513 T CA -0.103 62.034 62.100 0.061 0.000 1.005 513 T CB 0.297 69.210 68.868 0.075 0.000 1.012 513 T HN 0.411 nan 8.240 nan 0.000 0.530 514 N N -0.084 118.659 118.700 0.072 0.000 2.223 514 N HA -0.100 4.636 4.740 -0.007 0.000 0.185 514 N C 1.956 177.534 175.510 0.113 0.000 1.016 514 N CA 0.720 53.817 53.050 0.078 0.000 0.863 514 N CB -0.120 38.401 38.487 0.058 0.000 0.983 514 N HN 0.646 nan 8.380 nan 0.000 0.429 515 K N 1.356 121.831 120.400 0.125 0.000 2.032 515 K HA -0.120 4.196 4.320 -0.007 0.000 0.209 515 K C 1.871 178.641 176.600 0.284 0.000 1.048 515 K CA 1.161 57.551 56.287 0.172 0.000 0.927 515 K CB -0.062 32.535 32.500 0.161 0.000 0.712 515 K HN 0.135 nan 8.250 nan 0.000 0.441 516 I N 0.962 121.689 120.570 0.263 0.000 2.252 516 I HA -0.275 3.891 4.170 -0.007 0.000 0.245 516 I C 2.210 178.527 176.117 0.333 0.000 1.102 516 I CA 1.320 62.773 61.300 0.254 0.000 1.385 516 I CB -0.110 37.956 38.000 0.110 0.000 1.064 516 I HN 0.165 nan 8.210 nan 0.000 0.414 517 K N 0.836 121.379 120.400 0.239 0.000 2.063 517 K HA -0.161 4.155 4.320 -0.007 0.000 0.208 517 K C 2.223 178.954 176.600 0.219 0.000 1.048 517 K CA 1.584 58.000 56.287 0.215 0.000 0.928 517 K CB -0.304 32.260 32.500 0.107 0.000 0.713 517 K HN 0.312 nan 8.250 nan 0.000 0.442 518 A N 0.665 123.600 122.820 0.192 0.000 1.933 518 A HA -0.202 4.114 4.320 -0.007 0.000 0.218 518 A C 2.040 179.734 177.584 0.182 0.000 1.175 518 A CA 1.238 53.370 52.037 0.158 0.000 0.628 518 A CB -0.746 18.328 19.000 0.123 0.000 0.814 518 A HN 0.445 nan 8.150 nan 0.000 0.444 519 Y N -0.744 119.627 120.300 0.120 0.000 2.114 519 Y HA -0.318 4.228 4.550 -0.007 0.000 0.282 519 Y C 2.125 178.004 175.900 -0.035 0.000 1.165 519 Y CA 2.218 60.357 58.100 0.066 0.000 1.148 519 Y CB -0.550 38.000 38.460 0.150 0.000 0.972 519 Y HN 0.374 nan 8.280 nan 0.000 0.504 520 Y N 0.648 121.005 120.300 0.094 0.000 2.293 520 Y HA -0.214 4.332 4.550 -0.007 0.000 0.291 520 Y C 2.300 178.171 175.900 -0.049 0.000 1.137 520 Y CA 1.601 59.670 58.100 -0.051 0.000 1.202 520 Y CB -0.575 37.873 38.460 -0.019 0.000 0.990 520 Y HN 0.201 nan 8.280 nan 0.000 0.537 521 D N -0.279 120.200 120.400 0.131 0.000 2.123 521 D HA -0.162 4.474 4.640 -0.007 0.000 0.196 521 D C 2.163 178.519 176.300 0.093 0.000 0.992 521 D CA 1.281 55.352 54.000 0.119 0.000 0.833 521 D CB -0.228 40.628 40.800 0.094 0.000 0.954 521 D HN 0.343 nan 8.370 nan 0.000 0.455 522 R N 0.546 121.045 120.500 -0.001 0.000 2.066 522 R HA -0.027 4.309 4.340 -0.007 0.000 0.232 522 R C 2.165 178.411 176.300 -0.089 0.000 1.131 522 R CA 0.695 56.764 56.100 -0.052 0.000 0.955 522 R CB -0.067 30.182 30.300 -0.085 0.000 0.851 522 R HN 0.095 nan 8.270 nan 0.000 0.432 523 K N 0.266 120.550 120.400 -0.194 0.000 2.103 523 K HA -0.198 4.118 4.320 -0.007 0.000 0.207 523 K C 1.958 178.607 176.600 0.083 0.000 1.048 523 K CA 1.276 57.492 56.287 -0.119 0.000 0.930 523 K CB -0.417 31.955 32.500 -0.213 0.000 0.716 523 K HN 0.239 nan 8.250 nan 0.000 0.444 524 Y N 1.968 122.258 120.300 -0.016 0.000 2.314 524 Y HA -0.097 4.449 4.550 -0.007 0.000 0.293 524 Y C 2.193 178.189 175.900 0.160 0.000 1.129 524 Y CA 1.124 59.256 58.100 0.053 0.000 1.201 524 Y CB -0.037 38.434 38.460 0.018 0.000 0.999 524 Y HN -0.028 nan 8.280 nan 0.000 0.541 525 R N -1.008 119.536 120.500 0.074 0.000 2.081 525 R HA -0.135 4.201 4.340 -0.007 0.000 0.235 525 R C 2.187 178.475 176.300 -0.020 0.000 1.131 525 R CA 1.665 57.755 56.100 -0.016 0.000 0.960 525 R CB -0.668 29.622 30.300 -0.016 0.000 0.856 525 R HN 0.216 nan 8.270 nan 0.000 0.436 526 V N 0.816 120.694 119.914 -0.060 0.000 2.295 526 V HA -0.260 3.856 4.120 -0.007 0.000 0.246 526 V C 1.950 178.004 176.094 -0.066 0.000 1.049 526 V CA 1.817 64.027 62.300 -0.150 0.000 1.024 526 V CB -0.592 30.969 31.823 -0.436 0.000 0.648 526 V HN 0.228 nan 8.190 nan 0.000 0.447 527 F N 0.815 120.669 119.950 -0.159 0.000 2.091 527 F HA -0.306 4.217 4.527 -0.007 0.000 0.299 527 F C 2.359 177.999 175.800 -0.268 0.000 1.103 527 F CA 2.500 60.391 58.000 -0.182 0.000 1.228 527 F CB -0.374 38.553 39.000 -0.121 0.000 0.984 527 F HN 0.250 nan 8.300 nan 0.000 0.477 528 H N -1.062 117.943 119.070 -0.109 0.000 2.389 528 H HA -0.065 4.487 4.556 -0.007 0.000 0.299 528 H C 1.250 176.529 175.328 -0.082 0.000 1.081 528 H CA 1.083 57.016 56.048 -0.192 0.000 1.345 528 H CB -0.277 29.337 29.762 -0.247 0.000 1.393 528 H HN 0.248 nan 8.280 nan 0.000 0.520 532 H N 1.230 120.181 119.070 -0.199 0.000 2.421 532 H HA -0.061 4.491 4.556 -0.007 0.000 0.298 532 H C 0.851 175.971 175.328 -0.346 0.000 1.087 532 H CA 1.834 57.720 56.048 -0.271 0.000 1.330 532 H CB -0.002 29.709 29.762 -0.085 0.000 1.388 532 H HN 0.499 nan 8.280 nan 0.000 0.526 533 D N 0.053 120.307 120.400 -0.243 0.000 2.117 533 D HA -0.099 4.537 4.640 -0.007 0.000 0.198 533 D C 1.314 177.074 176.300 -0.900 0.000 0.982 533 D CA 0.715 54.408 54.000 -0.511 0.000 0.828 533 D CB -0.603 39.974 40.800 -0.372 0.000 0.967 533 D HN 0.457 nan 8.370 nan 0.000 0.464 537 Y N 2.123 122.328 120.300 -0.158 0.000 2.181 537 Y HA -0.120 4.426 4.550 -0.007 0.000 0.288 537 Y C 2.428 178.229 175.900 -0.165 0.000 1.146 537 Y CA 1.849 59.860 58.100 -0.149 0.000 1.164 537 Y CB -0.884 37.481 38.460 -0.157 0.000 0.982 537 Y HN 0.331 nan 8.280 nan 0.000 0.515 538 Q N 0.186 119.917 119.800 -0.115 0.000 2.084 538 Q HA -0.184 4.152 4.340 -0.007 0.000 0.202 538 Q C 2.392 178.351 176.000 -0.069 0.000 0.978 538 Q CA 1.689 57.417 55.803 -0.125 0.000 0.844 538 Q CB -0.253 28.355 28.738 -0.218 0.000 0.898 538 Q HN 0.443 nan 8.270 nan 0.000 0.426 539 A N 0.882 123.659 122.820 -0.073 0.000 1.877 539 A HA -0.044 4.271 4.320 -0.007 0.000 0.216 539 A C 1.276 178.846 177.584 -0.024 0.000 1.186 539 A CA 0.675 52.684 52.037 -0.046 0.000 0.620 539 A CB -0.714 18.255 19.000 -0.052 0.000 0.822 539 A HN 0.394 nan 8.150 nan 0.000 0.443 542 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 542 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 542 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 542 Q CB 0.000 28.729 28.738 -0.014 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481