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 1b6s_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKQVCVLGNG QLGRMLRQAG EPLGIAVWPV GLDAEPAAVP FQQSVITAEI DATA SEQUENCE ERWPETALTR ELARHPAFVN RDVFPIIADR LTQKQLFDKL HLPTAPWQLL DATA SEQUENCE AERSEWPAVF DRLGELAIVK RRTGGYDGRG QWRLRANETE QLPAEcYGEc DATA SEQUENCE IVEQGINFSG EVSLVGARGF DGSTVFYPLT HNLHQDGILR TSVAFPQANA DATA SEQUENCE QQQARAEEML SAIMQELGYV GVMAMECFVT PQGLLINELA PRVHNSGHWT DATA SEQUENCE QNGASISQFE LHLRAITDLP LPQPVVNNPS VMINLIGSDV NYDWLKLPLV DATA SEQUENCE HLHWYDKEVR PGRKVGHLNL TDSDTSRLTA TLEALIPLLP PEYASGVIWA DATA SEQUENCE QSKFG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.632 32.600 0.054 0.000 1.302 2 K N 1.505 121.934 120.400 0.047 0.000 2.483 2 K HA 0.454 4.813 4.320 0.065 0.000 0.256 2 K C -1.707 174.941 176.600 0.079 0.000 0.961 2 K CA -0.043 56.274 56.287 0.050 0.000 0.873 2 K CB 1.491 34.013 32.500 0.036 0.000 1.107 2 K HN 0.340 nan 8.250 nan 0.000 0.432 3 Q N 2.412 122.274 119.800 0.103 0.000 2.337 3 Q HA 0.556 4.935 4.340 0.065 0.000 0.270 3 Q C -1.255 174.844 176.000 0.166 0.000 1.043 3 Q CA -1.189 54.720 55.803 0.177 0.000 0.794 3 Q CB 2.688 31.556 28.738 0.216 0.000 1.281 3 Q HN 0.272 nan 8.270 nan 0.000 0.446 4 V N 1.392 121.433 119.914 0.211 0.000 2.760 4 V HA 0.423 4.582 4.120 0.065 0.000 0.309 4 V C -0.713 175.541 176.094 0.266 0.000 1.077 4 V CA -0.739 61.667 62.300 0.176 0.000 0.910 4 V CB 2.062 33.951 31.823 0.110 0.000 1.008 4 V HN 0.888 nan 8.190 nan 0.000 0.424 5 C N 4.171 123.583 119.300 0.187 0.000 2.351 5 C HA 0.735 5.234 4.460 0.065 0.000 0.326 5 C C 0.148 175.159 174.990 0.035 0.000 1.272 5 C CA -0.642 58.471 59.018 0.158 0.000 1.650 5 C CB 1.188 28.978 27.740 0.084 0.000 2.257 5 C HN 0.647 nan 8.230 nan 0.000 0.505 6 V N 4.995 124.924 119.914 0.025 0.000 2.384 6 V HA 0.266 4.425 4.120 0.065 0.000 0.287 6 V C -0.081 175.944 176.094 -0.115 0.000 1.020 6 V CA -0.479 61.801 62.300 -0.033 0.000 0.850 6 V CB 1.424 33.255 31.823 0.014 0.000 0.987 6 V HN 0.684 nan 8.190 nan 0.000 0.436 7 L N 5.851 126.935 121.223 -0.232 0.000 2.600 7 L HA 0.655 5.033 4.340 0.065 0.000 0.278 7 L C 0.561 177.325 176.870 -0.176 0.000 1.139 7 L CA 0.944 55.597 54.840 -0.311 0.000 0.933 7 L CB -0.574 41.139 42.059 -0.577 0.000 1.266 7 L HN 0.982 nan 8.230 nan 0.000 0.471 8 G N 3.772 112.498 108.800 -0.123 0.000 3.187 8 G HA2 -0.186 3.813 3.960 0.065 0.000 0.682 8 G HA3 -0.186 3.813 3.960 0.065 0.000 0.682 8 G C 0.144 175.009 174.900 -0.059 0.000 1.266 8 G CA -0.159 44.897 45.100 -0.074 0.000 0.902 8 G HN 0.710 nan 8.290 nan 0.000 0.589 9 N N 0.029 118.696 118.700 -0.054 0.000 2.467 9 N HA 0.144 4.923 4.740 0.065 0.000 0.184 9 N C 1.822 177.290 175.510 -0.071 0.000 1.106 9 N CA 0.396 53.415 53.050 -0.052 0.000 0.892 9 N CB 0.113 38.575 38.487 -0.041 0.000 0.969 9 N HN 0.847 nan 8.380 nan 0.000 0.454 10 G N 0.564 109.314 108.800 -0.083 0.000 2.631 10 G HA2 -0.136 3.863 3.960 0.065 0.000 0.271 10 G HA3 -0.136 3.863 3.960 0.065 0.000 0.271 10 G C 0.927 175.724 174.900 -0.173 0.000 1.302 10 G CA -0.223 44.807 45.100 -0.117 0.000 1.002 10 G HN 0.249 nan 8.290 nan 0.000 0.519 11 Q N -0.773 118.868 119.800 -0.265 0.000 2.291 11 Q HA -0.072 4.306 4.340 0.065 0.000 0.206 11 Q C 2.230 177.991 176.000 -0.398 0.000 0.976 11 Q CA 1.166 56.688 55.803 -0.469 0.000 0.875 11 Q CB -0.356 27.730 28.738 -1.086 0.000 0.927 11 Q HN 0.586 nan 8.270 nan 0.000 0.450 12 L N 0.491 121.582 121.223 -0.220 0.000 2.072 12 L HA 0.028 4.407 4.340 0.065 0.000 0.205 12 L C 2.631 179.446 176.870 -0.092 0.000 1.079 12 L CA 1.018 55.808 54.840 -0.083 0.000 0.752 12 L CB -0.920 41.174 42.059 0.058 0.000 0.906 12 L HN 0.330 nan 8.230 nan 0.000 0.436 13 G N 0.060 108.807 108.800 -0.088 0.000 2.440 13 G HA2 -0.308 3.691 3.960 0.065 0.000 0.218 13 G HA3 -0.308 3.691 3.960 0.065 0.000 0.218 13 G C 1.728 176.552 174.900 -0.127 0.000 1.154 13 G CA 0.849 45.907 45.100 -0.071 0.000 0.767 13 G HN 0.267 nan 8.290 nan 0.000 0.552 14 R N -0.238 120.155 120.500 -0.177 0.000 2.091 14 R HA 0.013 4.392 4.340 0.065 0.000 0.238 14 R C 2.525 178.666 176.300 -0.265 0.000 1.136 14 R CA 1.590 57.575 56.100 -0.192 0.000 0.959 14 R CB -0.276 29.908 30.300 -0.194 0.000 0.856 14 R HN 0.388 nan 8.270 nan 0.000 0.437 15 M N 0.203 119.542 119.600 -0.435 0.000 2.349 15 M HA -0.072 4.446 4.480 0.065 0.000 0.266 15 M C 2.103 178.007 176.300 -0.660 0.000 1.076 15 M CA 1.007 55.865 55.300 -0.737 0.000 1.126 15 M CB 0.035 31.790 32.600 -1.408 0.000 1.392 15 M HN 0.207 nan 8.290 nan 0.000 0.440 16 L N -0.217 120.804 121.223 -0.338 0.000 2.056 16 L HA -0.172 4.206 4.340 0.065 0.000 0.207 16 L C 2.746 179.583 176.870 -0.056 0.000 1.078 16 L CA 1.237 56.062 54.840 -0.025 0.000 0.749 16 L CB -0.508 41.615 42.059 0.106 0.000 0.901 16 L HN 0.298 nan 8.230 nan 0.000 0.433 17 R N -0.024 120.409 120.500 -0.111 0.000 2.081 17 R HA -0.204 4.175 4.340 0.065 0.000 0.235 17 R C 2.206 178.434 176.300 -0.119 0.000 1.131 17 R CA 1.618 57.643 56.100 -0.125 0.000 0.960 17 R CB -0.094 30.113 30.300 -0.155 0.000 0.856 17 R HN 0.447 nan 8.270 nan 0.000 0.436 18 Q N -0.318 119.401 119.800 -0.134 0.000 2.079 18 Q HA -0.070 4.309 4.340 0.065 0.000 0.200 18 Q C 2.184 178.143 176.000 -0.068 0.000 0.974 18 Q CA 1.480 57.221 55.803 -0.102 0.000 0.840 18 Q CB -0.084 28.587 28.738 -0.111 0.000 0.898 18 Q HN 0.449 nan 8.270 nan 0.000 0.430 19 A N 0.915 123.694 122.820 -0.069 0.000 1.972 19 A HA -0.109 4.250 4.320 0.065 0.000 0.219 19 A C 2.214 179.807 177.584 0.015 0.000 1.169 19 A CA 1.639 53.679 52.037 0.005 0.000 0.635 19 A CB -0.990 18.060 19.000 0.084 0.000 0.810 19 A HN 0.476 nan 8.150 nan 0.000 0.446 20 G N -0.749 108.048 108.800 -0.005 0.000 2.394 20 G HA2 -0.189 3.810 3.960 0.065 0.000 0.215 20 G HA3 -0.189 3.810 3.960 0.065 0.000 0.215 20 G C 1.358 176.244 174.900 -0.024 0.000 1.165 20 G CA 0.931 46.026 45.100 -0.008 0.000 0.784 20 G HN 0.629 nan 8.290 nan 0.000 0.535 21 E N 0.828 120.999 120.200 -0.048 0.000 2.113 21 E HA -0.198 4.191 4.350 0.065 0.000 0.210 21 E C -0.185 176.399 176.600 -0.027 0.000 1.040 21 E CA 1.723 58.093 56.400 -0.051 0.000 0.847 21 E CB -0.387 29.276 29.700 -0.061 0.000 0.755 21 E HN 0.377 nan 8.360 nan 0.000 0.459 22 P HA -0.039 nan 4.420 nan 0.000 0.245 22 P C 0.685 177.986 177.300 0.002 0.000 1.212 22 P CA 0.522 63.620 63.100 -0.003 0.000 0.774 22 P CB 0.225 31.928 31.700 0.005 0.000 0.999 23 L N -1.270 119.954 121.223 0.002 0.000 2.616 23 L HA 0.395 4.774 4.340 0.065 0.000 0.229 23 L C 1.526 178.398 176.870 0.005 0.000 1.110 23 L CA 0.682 55.526 54.840 0.007 0.000 0.884 23 L CB -1.135 40.931 42.059 0.013 0.000 1.115 23 L HN 0.133 nan 8.230 nan 0.000 0.481 24 G N 0.477 109.275 108.800 -0.003 0.000 2.137 24 G HA2 -0.276 3.723 3.960 0.065 0.000 0.237 24 G HA3 -0.276 3.723 3.960 0.065 0.000 0.237 24 G C 0.272 175.173 174.900 0.002 0.000 1.002 24 G CA 0.227 45.326 45.100 -0.001 0.000 0.702 24 G HN 0.273 nan 8.290 nan 0.000 0.515 25 I N 1.337 121.904 120.570 -0.005 0.000 2.330 25 I HA 0.595 4.804 4.170 0.065 0.000 0.289 25 I C 0.730 176.826 176.117 -0.036 0.000 1.001 25 I CA -0.479 60.821 61.300 0.001 0.000 1.193 25 I CB 1.722 39.728 38.000 0.011 0.000 1.345 25 I HN 0.283 nan 8.210 nan 0.000 0.461 26 A N 7.015 129.817 122.820 -0.029 0.000 2.320 26 A HA 0.656 5.015 4.320 0.065 0.000 0.287 26 A C -0.372 177.093 177.584 -0.198 0.000 1.181 26 A CA -0.330 51.618 52.037 -0.148 0.000 0.831 26 A CB 0.399 19.370 19.000 -0.049 0.000 1.102 26 A HN 0.473 nan 8.150 nan 0.000 0.513 27 V N 2.452 122.138 119.914 -0.380 0.000 2.448 27 V HA 0.374 4.533 4.120 0.065 0.000 0.295 27 V C -1.164 174.614 176.094 -0.526 0.000 1.025 27 V CA -0.374 61.761 62.300 -0.274 0.000 0.859 27 V CB 1.084 32.826 31.823 -0.136 0.000 0.988 27 V HN 0.907 nan 8.190 nan 0.000 0.431 28 W N 6.336 127.627 121.300 -0.015 0.000 2.322 28 W HA 0.523 5.229 4.660 0.077 0.000 0.321 28 W C -2.591 173.904 176.519 -0.041 0.000 0.991 28 W CA -2.608 54.723 57.345 -0.024 0.000 1.448 28 W CB 0.661 30.110 29.460 -0.018 0.000 1.239 28 W HN 0.302 nan 8.180 nan 0.000 0.399 29 P HA 0.129 nan 4.420 nan 0.000 0.282 29 P C -0.584 176.739 177.300 0.038 0.000 1.262 29 P CA -0.060 63.056 63.100 0.027 0.000 0.773 29 P CB 1.739 33.424 31.700 -0.025 0.000 0.879 30 V N 4.274 124.186 119.914 -0.005 0.000 2.459 30 V HA 0.653 4.812 4.120 0.065 0.000 0.295 30 V C 0.503 176.564 176.094 -0.056 0.000 1.029 30 V CA -0.459 61.826 62.300 -0.024 0.000 0.874 30 V CB 1.538 33.327 31.823 -0.057 0.000 0.985 30 V HN 0.697 nan 8.190 nan 0.000 0.438 31 G N 4.705 113.482 108.800 -0.038 0.000 2.527 31 G HA2 0.364 4.362 3.960 0.065 0.000 0.248 31 G HA3 0.364 4.362 3.960 0.065 0.000 0.248 31 G C 0.542 175.408 174.900 -0.056 0.000 1.231 31 G CA -0.517 44.559 45.100 -0.040 0.000 0.838 31 G HN 0.656 nan 8.290 nan 0.000 0.570 32 L N 1.272 122.466 121.223 -0.049 0.000 2.275 32 L HA -0.016 4.363 4.340 0.065 0.000 0.215 32 L C 2.576 179.422 176.870 -0.041 0.000 1.119 32 L CA 1.421 56.231 54.840 -0.049 0.000 0.790 32 L CB -0.574 41.478 42.059 -0.011 0.000 0.919 32 L HN 0.781 nan 8.230 nan 0.000 0.443 33 D N -0.347 120.036 120.400 -0.029 0.000 2.234 33 D HA -0.043 4.636 4.640 0.065 0.000 0.205 33 D C 1.108 177.393 176.300 -0.026 0.000 0.962 33 D CA 0.560 54.548 54.000 -0.020 0.000 0.855 33 D CB -0.047 40.746 40.800 -0.012 0.000 0.951 33 D HN 0.204 nan 8.370 nan 0.000 0.500 34 A N 1.913 124.713 122.820 -0.034 0.000 2.587 34 A HA -0.015 4.344 4.320 0.065 0.000 0.235 34 A C 0.523 178.082 177.584 -0.042 0.000 1.044 34 A CA 0.055 52.071 52.037 -0.034 0.000 0.754 34 A CB -0.277 18.698 19.000 -0.041 0.000 0.968 34 A HN 0.432 nan 8.150 nan 0.000 0.509 35 E N 3.995 124.179 120.200 -0.028 0.000 2.259 35 E HA 0.282 4.671 4.350 0.065 0.000 0.281 35 E C -1.957 174.626 176.600 -0.028 0.000 1.037 35 E CA -1.653 54.731 56.400 -0.027 0.000 0.854 35 E CB 0.777 30.470 29.700 -0.013 0.000 1.051 35 E HN 0.401 nan 8.360 nan 0.000 0.409 36 P HA -0.287 nan 4.420 nan 0.000 0.217 36 P C 1.170 178.537 177.300 0.112 0.000 1.151 36 P CA 2.080 65.159 63.100 -0.034 0.000 0.849 36 P CB 0.021 31.672 31.700 -0.083 0.000 0.787 37 A N 0.336 123.198 122.820 0.070 0.000 1.940 37 A HA -0.134 4.224 4.320 0.065 0.000 0.219 37 A C 2.390 179.978 177.584 0.008 0.000 1.176 37 A CA 2.321 54.388 52.037 0.049 0.000 0.631 37 A CB -1.572 17.438 19.000 0.015 0.000 0.814 37 A HN 0.258 nan 8.150 nan 0.000 0.446 38 A N -0.760 122.058 122.820 -0.004 0.000 2.168 38 A HA 0.338 4.697 4.320 0.065 0.000 0.215 38 A C 0.831 178.370 177.584 -0.076 0.000 1.152 38 A CA 0.926 52.941 52.037 -0.035 0.000 0.716 38 A CB -0.546 18.444 19.000 -0.018 0.000 0.794 38 A HN 0.438 nan 8.150 nan 0.000 0.465 39 V N -0.278 119.617 119.914 -0.033 0.000 2.439 39 V HA 0.280 4.439 4.120 0.065 0.000 0.282 39 V C -2.142 173.858 176.094 -0.157 0.000 1.039 39 V CA -1.692 60.557 62.300 -0.085 0.000 0.913 39 V CB 1.170 33.002 31.823 0.014 0.000 0.983 39 V HN 0.139 nan 8.190 nan 0.000 0.460 40 P HA -0.012 nan 4.420 nan 0.000 0.279 40 P C 1.187 178.307 177.300 -0.300 0.000 1.451 40 P CA 0.047 62.848 63.100 -0.498 0.000 0.783 40 P CB -0.488 30.677 31.700 -0.892 0.000 1.490 41 F N 0.604 120.412 119.950 -0.238 0.000 2.154 41 F HA -0.241 4.324 4.527 0.063 0.000 0.301 41 F C 1.763 177.495 175.800 -0.115 0.000 1.087 41 F CA 1.318 59.222 58.000 -0.161 0.000 1.274 41 F CB -1.403 37.503 39.000 -0.156 0.000 1.009 41 F HN -0.080 nan 8.300 nan 0.000 0.485 42 Q N 0.884 120.083 119.800 -1.002 0.000 2.226 42 Q HA -0.183 4.196 4.340 0.065 0.000 0.204 42 Q C 1.115 176.934 176.000 -0.301 0.000 0.975 42 Q CA 1.643 57.027 55.803 -0.698 0.000 0.866 42 Q CB -0.610 27.686 28.738 -0.736 0.000 0.915 42 Q HN 0.756 nan 8.270 nan 0.000 0.440 43 Q N 0.393 120.047 119.800 -0.243 0.000 2.186 43 Q HA 0.252 4.631 4.340 0.065 0.000 0.241 43 Q C -0.297 175.664 176.000 -0.064 0.000 0.849 43 Q CA -0.234 55.489 55.803 -0.134 0.000 1.053 43 Q CB 0.902 29.564 28.738 -0.126 0.000 1.146 43 Q HN 0.019 nan 8.270 nan 0.000 0.475 44 S N -0.835 114.842 115.700 -0.037 0.000 2.627 44 S HA 0.593 5.102 4.470 0.065 0.000 0.283 44 S C -0.167 174.467 174.600 0.058 0.000 1.127 44 S CA -0.958 57.260 58.200 0.031 0.000 0.863 44 S CB 1.581 64.825 63.200 0.073 0.000 1.121 44 S HN 0.041 nan 8.310 nan 0.000 0.479 45 V N 1.749 121.710 119.914 0.080 0.000 2.572 45 V HA 0.256 4.414 4.120 0.065 0.000 0.291 45 V C -0.203 175.948 176.094 0.096 0.000 1.039 45 V CA -0.007 62.354 62.300 0.100 0.000 1.055 45 V CB -0.129 31.756 31.823 0.105 0.000 0.969 45 V HN 0.669 nan 8.190 nan 0.000 0.482 46 I N 4.030 124.662 120.570 0.103 0.000 2.460 46 I HA 0.624 4.833 4.170 0.065 0.000 0.298 46 I C 0.265 176.426 176.117 0.074 0.000 0.989 46 I CA 0.147 61.433 61.300 -0.023 0.000 1.173 46 I CB 2.048 39.900 38.000 -0.248 0.000 1.338 46 I HN 0.689 nan 8.210 nan 0.000 0.456 47 T N 3.212 117.755 114.554 -0.019 0.000 2.696 47 T HA 0.901 5.290 4.350 0.065 0.000 0.291 47 T C -1.806 172.919 174.700 0.042 0.000 1.095 47 T CA -0.533 61.702 62.100 0.226 0.000 1.026 47 T CB 1.767 70.825 68.868 0.315 0.000 1.390 47 T HN 0.766 nan 8.240 nan 0.000 0.513 48 A N 0.600 123.553 122.820 0.221 0.000 2.572 48 A HA 0.676 5.035 4.320 0.065 0.000 0.295 48 A C -0.051 177.588 177.584 0.093 0.000 1.072 48 A CA -0.334 51.719 52.037 0.027 0.000 0.691 48 A CB 1.400 20.314 19.000 -0.144 0.000 1.291 48 A HN 0.932 nan 8.150 nan 0.000 0.404 49 E N 0.671 120.889 120.200 0.029 0.000 2.498 49 E HA 0.307 4.696 4.350 0.065 0.000 0.203 49 E C 0.274 176.907 176.600 0.054 0.000 1.013 49 E CA 0.034 56.461 56.400 0.045 0.000 0.927 49 E CB -0.134 29.576 29.700 0.017 0.000 1.012 49 E HN 0.707 nan 8.360 nan 0.000 0.482 50 I N -2.242 118.368 120.570 0.067 0.000 2.846 50 I HA 0.514 4.722 4.170 0.065 0.000 0.307 50 I C 0.049 176.250 176.117 0.140 0.000 1.053 50 I CA -1.181 60.183 61.300 0.108 0.000 1.050 50 I CB 2.360 40.442 38.000 0.138 0.000 1.239 50 I HN -0.311 nan 8.210 nan 0.000 0.439 51 E N 1.714 121.977 120.200 0.104 0.000 2.190 51 E HA 0.080 4.469 4.350 0.065 0.000 0.191 51 E C 0.306 176.798 176.600 -0.181 0.000 0.978 51 E CA 0.644 57.079 56.400 0.058 0.000 0.839 51 E CB 0.239 29.981 29.700 0.069 0.000 0.787 51 E HN 0.647 nan 8.360 nan 0.000 0.473 52 R N -0.464 119.952 120.500 -0.140 0.000 2.888 52 R HA 0.585 4.964 4.340 0.065 0.000 0.266 52 R C -1.683 174.549 176.300 -0.113 0.000 1.020 52 R CA -0.936 54.901 56.100 -0.439 0.000 0.963 52 R CB 1.133 31.245 30.300 -0.313 0.000 1.197 52 R HN 0.040 nan 8.270 nan 0.000 0.481 53 W N 0.252 121.536 121.300 -0.027 0.000 3.419 53 W HA 0.527 5.225 4.660 0.064 0.000 0.298 53 W C -2.798 173.713 176.519 -0.013 0.000 1.260 53 W CA -1.929 55.399 57.345 -0.028 0.000 1.199 53 W CB -0.320 29.114 29.460 -0.044 0.000 1.349 53 W HN 0.574 nan 8.180 nan 0.000 0.557 54 P HA 0.137 nan 4.420 nan 0.000 0.273 54 P C -1.040 176.370 177.300 0.184 0.000 1.250 54 P CA -0.305 62.871 63.100 0.127 0.000 0.793 54 P CB 1.063 32.819 31.700 0.092 0.000 1.011 55 E N 0.571 120.838 120.200 0.112 0.000 1.941 55 E HA 0.275 4.664 4.350 0.065 0.000 0.275 55 E C -0.543 176.097 176.600 0.067 0.000 1.113 55 E CA -0.467 55.996 56.400 0.105 0.000 0.878 55 E CB -0.141 29.604 29.700 0.074 0.000 1.070 55 E HN 0.483 nan 8.360 nan 0.000 0.399 56 T N 0.514 115.102 114.554 0.057 0.000 2.908 56 T HA 0.548 4.937 4.350 0.065 0.000 0.290 56 T C 1.112 175.804 174.700 -0.014 0.000 1.034 56 T CA -0.289 61.820 62.100 0.015 0.000 1.010 56 T CB 1.769 70.639 68.868 0.003 0.000 1.068 56 T HN 0.277 nan 8.240 nan 0.000 0.481 57 A N 1.345 124.151 122.820 -0.024 0.000 2.032 57 A HA -0.030 4.329 4.320 0.065 0.000 0.221 57 A C 2.015 179.542 177.584 -0.095 0.000 1.165 57 A CA 1.765 53.777 52.037 -0.042 0.000 0.645 57 A CB -0.941 18.041 19.000 -0.030 0.000 0.807 57 A HN 0.871 nan 8.150 nan 0.000 0.453 58 L N 0.268 121.423 121.223 -0.113 0.000 2.007 58 L HA -0.094 4.285 4.340 0.065 0.000 0.205 58 L C 2.772 179.484 176.870 -0.262 0.000 1.073 58 L CA 3.109 57.831 54.840 -0.197 0.000 0.744 58 L CB -1.332 40.627 42.059 -0.166 0.000 0.898 58 L HN 0.536 nan 8.230 nan 0.000 0.435 59 T N -2.857 111.581 114.554 -0.192 0.000 2.833 59 T HA -0.205 4.184 4.350 0.065 0.000 0.269 59 T C 2.101 176.725 174.700 -0.126 0.000 1.054 59 T CA 1.252 63.213 62.100 -0.232 0.000 1.135 59 T CB -0.480 68.321 68.868 -0.111 0.000 0.869 59 T HN 0.361 nan 8.240 nan 0.000 0.466 60 R N 0.555 121.017 120.500 -0.062 0.000 2.083 60 R HA -0.081 4.298 4.340 0.065 0.000 0.237 60 R C 2.660 178.921 176.300 -0.065 0.000 1.137 60 R CA 1.785 57.875 56.100 -0.017 0.000 0.951 60 R CB -0.244 30.053 30.300 -0.005 0.000 0.851 60 R HN 0.398 nan 8.270 nan 0.000 0.434 61 E N 0.474 120.570 120.200 -0.172 0.000 2.001 61 E HA -0.169 4.220 4.350 0.065 0.000 0.195 61 E C 1.875 178.280 176.600 -0.325 0.000 1.002 61 E CA 1.105 57.344 56.400 -0.268 0.000 0.819 61 E CB -0.430 28.968 29.700 -0.503 0.000 0.769 61 E HN 0.037 nan 8.360 nan 0.000 0.454 62 L N 0.539 121.440 121.223 -0.538 0.000 1.978 62 L HA -0.259 4.120 4.340 0.065 0.000 0.218 62 L C 2.287 179.081 176.870 -0.127 0.000 1.075 62 L CA 2.346 56.908 54.840 -0.463 0.000 0.767 62 L CB -1.114 40.573 42.059 -0.620 0.000 0.890 62 L HN 0.230 nan 8.230 nan 0.000 0.434 63 A N -1.183 121.620 122.820 -0.028 0.000 1.986 63 A HA -0.258 4.101 4.320 0.065 0.000 0.220 63 A C 2.440 180.200 177.584 0.294 0.000 1.171 63 A CA 1.921 54.156 52.037 0.329 0.000 0.640 63 A CB -0.579 18.633 19.000 0.355 0.000 0.811 63 A HN 0.411 nan 8.150 nan 0.000 0.451 64 R N -1.509 119.085 120.500 0.156 0.000 2.236 64 R HA -0.016 4.363 4.340 0.065 0.000 0.208 64 R C 0.420 176.811 176.300 0.152 0.000 1.036 64 R CA 0.136 56.318 56.100 0.135 0.000 1.001 64 R CB -0.107 30.246 30.300 0.088 0.000 0.896 64 R HN 0.606 nan 8.270 nan 0.000 0.464 65 H N 1.732 120.909 119.070 0.180 0.000 2.819 65 H HA 0.054 4.649 4.556 0.065 0.000 0.303 65 H C -1.674 173.780 175.328 0.210 0.000 1.058 65 H CA -1.939 54.230 56.048 0.202 0.000 1.471 65 H CB 1.572 31.491 29.762 0.261 0.000 1.480 65 H HN -0.058 nan 8.280 nan 0.000 0.517 66 P HA -0.136 nan 4.420 nan 0.000 0.222 66 P C 0.975 178.363 177.300 0.147 0.000 1.142 66 P CA 1.185 64.362 63.100 0.128 0.000 0.788 66 P CB 0.082 31.831 31.700 0.081 0.000 0.767 67 A N -1.112 121.808 122.820 0.166 0.000 2.119 67 A HA -0.064 4.294 4.320 0.065 0.000 0.216 67 A C 0.941 178.685 177.584 0.266 0.000 1.152 67 A CA -0.050 52.088 52.037 0.168 0.000 0.708 67 A CB -1.169 17.908 19.000 0.127 0.000 0.805 67 A HN 0.081 nan 8.150 nan 0.000 0.460 68 F N 2.101 122.112 119.950 0.101 0.000 2.502 68 F HA 0.280 4.845 4.527 0.064 0.000 0.361 68 F C 0.183 176.067 175.800 0.141 0.000 1.157 68 F CA -1.088 56.982 58.000 0.117 0.000 1.096 68 F CB -0.377 38.687 39.000 0.106 0.000 1.141 68 F HN -0.086 nan 8.300 nan 0.000 0.579 69 V N 7.807 128.027 119.914 0.510 0.000 2.585 69 V HA 0.055 4.214 4.120 0.065 0.000 0.296 69 V C 0.777 176.868 176.094 -0.006 0.000 1.035 69 V CA -0.315 62.105 62.300 0.201 0.000 1.084 69 V CB 0.385 32.293 31.823 0.141 0.000 0.953 69 V HN 0.841 nan 8.190 nan 0.000 0.483 70 N N 2.245 120.833 118.700 -0.187 0.000 2.828 70 N HA -0.213 4.566 4.740 0.065 0.000 0.248 70 N C 1.615 176.805 175.510 -0.533 0.000 1.044 70 N CA 1.040 53.852 53.050 -0.397 0.000 0.851 70 N CB -0.662 37.468 38.487 -0.596 0.000 1.136 70 N HN 0.754 nan 8.380 nan 0.000 0.572 71 R N 1.291 121.526 120.500 -0.442 0.000 2.153 71 R HA -0.162 4.216 4.340 0.065 0.000 0.252 71 R C 0.733 176.978 176.300 -0.091 0.000 1.158 71 R CA 1.919 57.743 56.100 -0.460 0.000 0.975 71 R CB -0.092 29.940 30.300 -0.446 0.000 0.871 71 R HN 0.337 nan 8.270 nan 0.000 0.450 72 D N -0.648 119.680 120.400 -0.120 0.000 2.249 72 D HA -0.039 4.640 4.640 0.065 0.000 0.205 72 D C 1.874 178.125 176.300 -0.081 0.000 0.962 72 D CA 0.441 54.408 54.000 -0.055 0.000 0.860 72 D CB 0.144 40.918 40.800 -0.043 0.000 0.955 72 D HN 0.057 nan 8.370 nan 0.000 0.505 73 V N 1.056 120.856 119.914 -0.189 0.000 2.515 73 V HA -0.212 3.947 4.120 0.065 0.000 0.250 73 V C 2.024 178.020 176.094 -0.162 0.000 1.058 73 V CA 1.035 63.221 62.300 -0.190 0.000 1.064 73 V CB -0.542 31.141 31.823 -0.233 0.000 0.675 73 V HN 0.019 nan 8.190 nan 0.000 0.461 74 F N 0.655 120.609 119.950 0.007 0.000 2.043 74 F HA -0.134 4.430 4.527 0.062 0.000 0.297 74 F C 0.381 176.128 175.800 -0.088 0.000 1.118 74 F CA 2.094 60.091 58.000 -0.005 0.000 1.202 74 F CB -2.566 36.468 39.000 0.057 0.000 0.965 74 F HN 0.279 nan 8.300 nan 0.000 0.482 75 P HA -0.213 nan 4.420 nan 0.000 0.216 75 P C 2.026 179.295 177.300 -0.051 0.000 1.157 75 P CA 1.862 64.943 63.100 -0.032 0.000 0.880 75 P CB -0.225 31.454 31.700 -0.034 0.000 0.791 76 I N -1.409 119.129 120.570 -0.054 0.000 2.335 76 I HA -0.214 3.995 4.170 0.065 0.000 0.251 76 I C 2.029 178.074 176.117 -0.120 0.000 1.129 76 I CA 1.173 62.419 61.300 -0.090 0.000 1.402 76 I CB -0.412 37.532 38.000 -0.092 0.000 1.069 76 I HN -0.118 nan 8.210 nan 0.000 0.424 77 I N 0.465 120.985 120.570 -0.083 0.000 2.585 77 I HA -0.023 4.186 4.170 0.065 0.000 0.254 77 I C 2.748 178.825 176.117 -0.066 0.000 1.129 77 I CA 0.983 62.230 61.300 -0.088 0.000 1.455 77 I CB -1.650 36.328 38.000 -0.036 0.000 1.111 77 I HN 0.068 nan 8.210 nan 0.000 0.433 78 A N -0.215 122.587 122.820 -0.031 0.000 2.024 78 A HA -0.191 4.168 4.320 0.065 0.000 0.220 78 A C 1.223 178.761 177.584 -0.076 0.000 1.164 78 A CA 1.340 53.349 52.037 -0.048 0.000 0.643 78 A CB -0.541 18.408 19.000 -0.085 0.000 0.806 78 A HN 0.376 nan 8.150 nan 0.000 0.451 79 D N -1.029 119.313 120.400 -0.098 0.000 2.373 79 D HA 0.289 4.968 4.640 0.065 0.000 0.227 79 D C 0.994 177.204 176.300 -0.150 0.000 1.091 79 D CA -0.368 53.569 54.000 -0.106 0.000 0.840 79 D CB 0.617 41.357 40.800 -0.099 0.000 1.060 79 D HN 0.207 nan 8.370 nan 0.000 0.502 80 R N 2.279 122.695 120.500 -0.141 0.000 2.170 80 R HA -0.185 4.194 4.340 0.065 0.000 0.242 80 R C 1.814 177.929 176.300 -0.307 0.000 1.145 80 R CA 0.825 56.804 56.100 -0.202 0.000 0.984 80 R CB 0.003 30.220 30.300 -0.138 0.000 0.869 80 R HN 0.410 nan 8.270 nan 0.000 0.455 81 L N 0.734 121.828 121.223 -0.215 0.000 1.976 81 L HA -0.180 4.199 4.340 0.065 0.000 0.209 81 L C 2.270 178.974 176.870 -0.277 0.000 1.071 81 L CA 2.496 57.212 54.840 -0.205 0.000 0.746 81 L CB -1.061 40.972 42.059 -0.043 0.000 0.890 81 L HN 0.227 nan 8.230 nan 0.000 0.432 82 T N -2.763 111.667 114.554 -0.206 0.000 2.881 82 T HA -0.250 4.139 4.350 0.065 0.000 0.270 82 T C 1.786 176.283 174.700 -0.339 0.000 1.068 82 T CA 1.429 63.404 62.100 -0.208 0.000 1.131 82 T CB -0.568 68.212 68.868 -0.146 0.000 0.871 82 T HN 0.617 nan 8.240 nan 0.000 0.479 83 Q N 0.746 120.287 119.800 -0.432 0.000 2.079 83 Q HA -0.121 4.257 4.340 0.065 0.000 0.200 83 Q C 2.172 177.493 176.000 -1.131 0.000 0.974 83 Q CA 0.921 56.327 55.803 -0.662 0.000 0.840 83 Q CB -0.015 28.412 28.738 -0.518 0.000 0.898 83 Q HN 0.240 nan 8.270 nan 0.000 0.430 84 K N 0.615 120.431 120.400 -0.974 0.000 2.057 84 K HA -0.135 4.223 4.320 0.065 0.000 0.206 84 K C 2.072 178.247 176.600 -0.708 0.000 1.050 84 K CA 1.405 57.026 56.287 -1.109 0.000 0.935 84 K CB -0.206 31.204 32.500 -1.816 0.000 0.715 84 K HN 0.426 nan 8.250 nan 0.000 0.439 85 Q N 0.514 120.040 119.800 -0.456 0.000 2.124 85 Q HA -0.155 4.224 4.340 0.065 0.000 0.202 85 Q C 2.119 178.032 176.000 -0.145 0.000 0.977 85 Q CA 1.216 56.968 55.803 -0.086 0.000 0.850 85 Q CB -0.262 28.472 28.738 -0.007 0.000 0.901 85 Q HN 0.177 nan 8.270 nan 0.000 0.429 86 L N -0.130 120.913 121.223 -0.301 0.000 2.046 86 L HA -0.167 4.212 4.340 0.065 0.000 0.208 86 L C 1.812 178.634 176.870 -0.080 0.000 1.077 86 L CA 1.715 56.419 54.840 -0.226 0.000 0.747 86 L CB -0.471 41.415 42.059 -0.289 0.000 0.896 86 L HN 0.024 nan 8.230 nan 0.000 0.432 87 F N 0.576 120.455 119.950 -0.119 0.000 2.102 87 F HA -0.165 4.401 4.527 0.064 0.000 0.298 87 F C 2.362 178.118 175.800 -0.073 0.000 1.105 87 F CA 1.141 59.082 58.000 -0.099 0.000 1.239 87 F CB -1.506 37.421 39.000 -0.121 0.000 0.991 87 F HN 0.191 nan 8.300 nan 0.000 0.474 88 D N 0.367 120.845 120.400 0.130 0.000 2.092 88 D HA -0.212 4.466 4.640 0.065 0.000 0.193 88 D C 2.250 178.450 176.300 -0.166 0.000 0.994 88 D CA 1.532 55.561 54.000 0.049 0.000 0.828 88 D CB -0.546 40.342 40.800 0.145 0.000 0.963 88 D HN 0.229 nan 8.370 nan 0.000 0.450 89 K N 0.088 120.413 120.400 -0.125 0.000 2.113 89 K HA -0.160 4.199 4.320 0.065 0.000 0.208 89 K C 1.624 178.116 176.600 -0.180 0.000 1.047 89 K CA 0.839 57.023 56.287 -0.171 0.000 0.928 89 K CB -0.062 32.394 32.500 -0.074 0.000 0.716 89 K HN 0.010 nan 8.250 nan 0.000 0.446 90 L N 1.248 122.437 121.223 -0.058 0.000 2.599 90 L HA -0.002 4.377 4.340 0.065 0.000 0.230 90 L C -0.073 176.860 176.870 0.105 0.000 1.141 90 L CA 1.173 56.039 54.840 0.043 0.000 0.877 90 L CB -0.905 41.205 42.059 0.084 0.000 1.009 90 L HN 0.329 nan 8.230 nan 0.000 0.447 91 H N -1.494 117.620 119.070 0.073 0.000 2.770 91 H HA -0.162 4.432 4.556 0.064 0.000 0.309 91 H C 0.109 175.464 175.328 0.045 0.000 1.206 91 H CA 0.236 56.320 56.048 0.060 0.000 1.147 91 H CB -1.955 27.830 29.762 0.038 0.000 1.422 91 H HN 0.210 nan 8.280 nan 0.000 0.420 92 L N 1.830 123.117 121.223 0.107 0.000 2.307 92 L HA 0.348 4.727 4.340 0.065 0.000 0.282 92 L C -1.602 175.272 176.870 0.007 0.000 1.051 92 L CA -1.910 52.947 54.840 0.028 0.000 0.804 92 L CB 0.874 42.907 42.059 -0.044 0.000 1.197 92 L HN -0.139 nan 8.230 nan 0.000 0.431 93 P HA 0.083 nan 4.420 nan 0.000 0.263 93 P C -0.440 176.829 177.300 -0.052 0.000 1.195 93 P CA 0.180 63.275 63.100 -0.009 0.000 0.762 93 P CB 0.973 32.662 31.700 -0.017 0.000 0.799 94 T N 1.113 115.686 114.554 0.030 0.000 2.802 94 T HA 0.577 4.965 4.350 0.065 0.000 0.311 94 T C -1.176 173.612 174.700 0.146 0.000 1.405 94 T CA -0.524 61.597 62.100 0.036 0.000 1.016 94 T CB 0.825 69.710 68.868 0.029 0.000 1.352 94 T HN 0.337 nan 8.240 nan 0.000 0.498 95 A N 3.724 126.652 122.820 0.179 0.000 2.540 95 A HA 0.503 4.862 4.320 0.065 0.000 0.239 95 A C -2.344 175.413 177.584 0.288 0.000 1.061 95 A CA -0.569 51.600 52.037 0.222 0.000 0.758 95 A CB -0.550 18.599 19.000 0.248 0.000 0.991 95 A HN 0.591 nan 8.150 nan 0.000 0.502 96 P HA 0.152 nan 4.420 nan 0.000 0.267 96 P C -0.290 177.181 177.300 0.284 0.000 1.205 96 P CA 0.292 63.533 63.100 0.235 0.000 0.765 96 P CB 0.275 32.041 31.700 0.111 0.000 0.828 97 W N 2.835 124.148 121.300 0.021 0.000 3.039 97 W HA 0.732 5.431 4.660 0.066 0.000 0.354 97 W C -1.780 174.721 176.519 -0.030 0.000 1.206 97 W CA -0.954 56.391 57.345 0.000 0.000 1.134 97 W CB 1.152 30.622 29.460 0.016 0.000 1.493 97 W HN 0.458 nan 8.180 nan 0.000 0.591 98 Q N 0.887 120.650 119.800 -0.062 0.000 2.647 98 Q HA 0.471 4.850 4.340 0.065 0.000 0.283 98 Q C -2.281 173.733 176.000 0.024 0.000 0.943 98 Q CA -0.844 54.756 55.803 -0.339 0.000 0.813 98 Q CB 2.913 31.475 28.738 -0.293 0.000 1.477 98 Q HN 0.583 nan 8.270 nan 0.000 0.393 99 L N 2.565 123.758 121.223 -0.050 0.000 2.305 99 L HA 0.438 4.816 4.340 0.065 0.000 0.281 99 L C -1.258 175.556 176.870 -0.094 0.000 1.085 99 L CA -0.275 54.578 54.840 0.023 0.000 0.813 99 L CB 1.065 43.146 42.059 0.037 0.000 1.157 99 L HN 0.707 nan 8.230 nan 0.000 0.436 100 L N 5.903 127.054 121.223 -0.119 0.000 2.334 100 L HA 0.418 4.797 4.340 0.065 0.000 0.286 100 L C 0.919 177.735 176.870 -0.089 0.000 1.108 100 L CA 0.723 55.437 54.840 -0.210 0.000 0.875 100 L CB 0.471 42.315 42.059 -0.360 0.000 1.246 100 L HN 0.906 nan 8.230 nan 0.000 0.439 101 A N 3.948 126.732 122.820 -0.060 0.000 1.901 101 A HA 0.250 4.608 4.320 0.065 0.000 0.210 101 A C 0.529 178.151 177.584 0.063 0.000 1.208 101 A CA 0.529 52.567 52.037 0.002 0.000 0.644 101 A CB 0.117 19.091 19.000 -0.044 0.000 0.863 101 A HN 0.571 nan 8.150 nan 0.000 0.454 102 E N -1.665 118.523 120.200 -0.019 0.000 2.356 102 E HA 0.336 4.725 4.350 0.065 0.000 0.275 102 E C -0.264 176.173 176.600 -0.272 0.000 0.904 102 E CA -0.767 55.538 56.400 -0.157 0.000 0.757 102 E CB 1.652 31.269 29.700 -0.139 0.000 1.232 102 E HN 0.245 nan 8.360 nan 0.000 0.442 103 R N 0.701 120.891 120.500 -0.515 0.000 2.096 103 R HA -0.137 4.242 4.340 0.065 0.000 0.240 103 R C 1.641 177.943 176.300 0.004 0.000 1.139 103 R CA 2.208 58.156 56.100 -0.253 0.000 0.952 103 R CB -0.147 29.997 30.300 -0.261 0.000 0.854 103 R HN 0.475 nan 8.270 nan 0.000 0.436 104 S N 0.088 115.755 115.700 -0.054 0.000 2.641 104 S HA -0.101 4.408 4.470 0.065 0.000 0.239 104 S C 1.137 175.730 174.600 -0.013 0.000 0.972 104 S CA 0.784 58.983 58.200 -0.002 0.000 0.954 104 S CB -0.037 63.145 63.200 -0.030 0.000 0.767 104 S HN 0.418 nan 8.310 nan 0.000 0.539 105 E N -0.290 119.855 120.200 -0.091 0.000 2.389 105 E HA 0.090 4.479 4.350 0.065 0.000 0.199 105 E C 1.008 177.537 176.600 -0.118 0.000 0.978 105 E CA -0.178 56.134 56.400 -0.147 0.000 0.912 105 E CB 0.004 29.550 29.700 -0.256 0.000 0.907 105 E HN 0.643 nan 8.360 nan 0.000 0.494 106 W N 1.545 122.852 121.300 0.011 0.000 2.290 106 W HA -0.225 4.473 4.660 0.064 0.000 0.323 106 W C -0.778 175.805 176.519 0.107 0.000 1.260 106 W CA 1.326 58.682 57.345 0.020 0.000 1.266 106 W CB -1.325 28.236 29.460 0.168 0.000 1.149 106 W HN 0.248 nan 8.180 nan 0.000 0.482 107 P HA -0.250 nan 4.420 nan 0.000 0.215 107 P C 1.321 178.754 177.300 0.221 0.000 1.157 107 P CA 3.067 66.356 63.100 0.315 0.000 0.874 107 P CB -0.541 31.270 31.700 0.184 0.000 0.790 108 A N -0.644 122.239 122.820 0.105 0.000 1.898 108 A HA -0.125 4.234 4.320 0.065 0.000 0.216 108 A C 2.437 180.021 177.584 -0.000 0.000 1.181 108 A CA 1.669 53.726 52.037 0.033 0.000 0.620 108 A CB -1.680 17.306 19.000 -0.024 0.000 0.819 108 A HN 0.037 nan 8.150 nan 0.000 0.442 109 V N -1.037 118.838 119.914 -0.065 0.000 2.255 109 V HA -0.273 3.886 4.120 0.065 0.000 0.247 109 V C 2.298 178.319 176.094 -0.121 0.000 1.051 109 V CA 2.268 64.459 62.300 -0.183 0.000 1.018 109 V CB -0.954 30.641 31.823 -0.380 0.000 0.641 109 V HN 0.584 nan 8.190 nan 0.000 0.445 110 F N -0.094 119.945 119.950 0.148 0.000 2.365 110 F HA -0.105 4.460 4.527 0.065 0.000 0.300 110 F C 2.281 178.123 175.800 0.071 0.000 1.090 110 F CA 1.173 59.246 58.000 0.120 0.000 1.408 110 F CB -0.578 38.496 39.000 0.123 0.000 1.060 110 F HN 0.224 nan 8.300 nan 0.000 0.534 111 D N -0.174 120.343 120.400 0.196 0.000 2.097 111 D HA -0.126 4.552 4.640 0.065 0.000 0.197 111 D C 2.459 178.804 176.300 0.076 0.000 0.984 111 D CA 1.026 55.096 54.000 0.117 0.000 0.826 111 D CB 0.039 40.886 40.800 0.079 0.000 0.973 111 D HN 0.228 nan 8.370 nan 0.000 0.460 112 R N -0.007 120.520 120.500 0.044 0.000 2.066 112 R HA 0.056 4.435 4.340 0.065 0.000 0.224 112 R C 2.592 178.916 176.300 0.041 0.000 1.122 112 R CA 0.369 56.482 56.100 0.022 0.000 0.974 112 R CB -0.150 30.137 30.300 -0.022 0.000 0.871 112 R HN 0.212 nan 8.270 nan 0.000 0.435 113 L N -0.823 120.429 121.223 0.048 0.000 2.131 113 L HA 0.157 4.535 4.340 0.065 0.000 0.206 113 L C 1.367 178.305 176.870 0.113 0.000 1.087 113 L CA 0.764 55.646 54.840 0.070 0.000 0.767 113 L CB -0.549 41.536 42.059 0.044 0.000 0.917 113 L HN 0.383 nan 8.230 nan 0.000 0.441 114 G N 0.041 108.941 108.800 0.167 0.000 2.384 114 G HA2 -0.201 3.797 3.960 0.065 0.000 0.204 114 G HA3 -0.201 3.797 3.960 0.065 0.000 0.204 114 G C 0.076 175.140 174.900 0.275 0.000 1.237 114 G CA 0.007 45.213 45.100 0.176 0.000 1.060 114 G HN 0.150 nan 8.290 nan 0.000 0.514 115 E N -0.330 119.970 120.200 0.168 0.000 2.021 115 E HA 0.024 4.413 4.350 0.065 0.000 0.200 115 E C 1.559 178.280 176.600 0.202 0.000 1.015 115 E CA 1.425 57.898 56.400 0.122 0.000 0.824 115 E CB -0.081 29.648 29.700 0.048 0.000 0.762 115 E HN 0.614 nan 8.360 nan 0.000 0.454 116 L N 0.392 121.718 121.223 0.171 0.000 2.276 116 L HA 0.453 4.832 4.340 0.065 0.000 0.286 116 L C -0.853 176.147 176.870 0.216 0.000 1.061 116 L CA -0.409 54.538 54.840 0.177 0.000 0.807 116 L CB 0.991 43.108 42.059 0.096 0.000 1.177 116 L HN 0.101 nan 8.230 nan 0.000 0.429 117 A N 6.397 129.378 122.820 0.269 0.000 2.267 117 A HA 0.627 4.986 4.320 0.065 0.000 0.315 117 A C -0.633 177.080 177.584 0.215 0.000 1.297 117 A CA -0.410 51.766 52.037 0.231 0.000 0.865 117 A CB 0.104 19.264 19.000 0.266 0.000 1.165 117 A HN 0.631 nan 8.150 nan 0.000 0.513 118 I N 3.456 124.132 120.570 0.178 0.000 2.287 118 I HA 0.201 4.410 4.170 0.065 0.000 0.290 118 I C -0.253 175.985 176.117 0.201 0.000 1.069 118 I CA 0.111 61.520 61.300 0.182 0.000 1.237 118 I CB 1.342 39.429 38.000 0.146 0.000 1.418 118 I HN 0.351 nan 8.210 nan 0.000 0.481 119 V N 7.530 127.608 119.914 0.273 0.000 2.439 119 V HA 0.417 4.575 4.120 0.065 0.000 0.282 119 V C 0.184 176.494 176.094 0.360 0.000 1.039 119 V CA -0.696 61.768 62.300 0.274 0.000 0.913 119 V CB 1.166 33.140 31.823 0.251 0.000 0.983 119 V HN 0.564 nan 8.190 nan 0.000 0.460 120 K N 3.896 124.441 120.400 0.240 0.000 2.371 120 K HA 0.590 4.949 4.320 0.065 0.000 0.251 120 K C -0.642 176.070 176.600 0.187 0.000 0.934 120 K CA -1.071 55.343 56.287 0.210 0.000 0.798 120 K CB 2.747 35.308 32.500 0.102 0.000 1.204 120 K HN 0.466 nan 8.250 nan 0.000 0.427 121 R N 1.327 121.948 120.500 0.203 0.000 2.590 121 R HA 0.063 4.441 4.340 0.065 0.000 0.274 121 R C 1.270 177.598 176.300 0.048 0.000 1.061 121 R CA 0.414 56.597 56.100 0.138 0.000 1.081 121 R CB 0.498 30.880 30.300 0.136 0.000 0.984 121 R HN 0.563 nan 8.270 nan 0.000 0.448 122 R N 0.173 120.685 120.500 0.021 0.000 2.066 122 R HA -0.054 4.325 4.340 0.065 0.000 0.232 122 R C 0.340 176.624 176.300 -0.026 0.000 1.131 122 R CA 1.814 57.905 56.100 -0.016 0.000 0.955 122 R CB 0.023 30.310 30.300 -0.021 0.000 0.851 122 R HN 0.700 nan 8.270 nan 0.000 0.432 123 T N -2.709 111.838 114.554 -0.012 0.000 2.876 123 T HA 0.568 4.957 4.350 0.065 0.000 0.289 123 T C 0.001 174.707 174.700 0.009 0.000 1.014 123 T CA -0.378 61.712 62.100 -0.016 0.000 0.986 123 T CB 2.204 71.051 68.868 -0.034 0.000 1.021 123 T HN 0.387 nan 8.240 nan 0.000 0.458 124 G N 0.444 109.256 108.800 0.019 0.000 2.684 124 G HA2 0.397 4.396 3.960 0.065 0.000 0.229 124 G HA3 0.397 4.396 3.960 0.065 0.000 0.229 124 G C 0.211 175.130 174.900 0.032 0.000 0.927 124 G CA -0.327 44.807 45.100 0.056 0.000 1.147 124 G HN 1.977 nan 8.290 nan 0.000 0.402 125 G N 1.590 110.405 108.800 0.024 0.000 3.332 125 G HA2 0.612 4.611 3.960 0.065 0.000 0.300 125 G HA3 0.612 4.611 3.960 0.065 0.000 0.300 125 G C 0.251 175.113 174.900 -0.064 0.000 2.973 125 G CA 0.398 45.439 45.100 -0.098 0.000 0.684 125 G HN 1.418 nan 8.290 nan 0.000 0.317 126 Y N -0.359 119.929 120.300 -0.020 0.000 2.201 126 Y HA 0.364 4.953 4.550 0.065 0.000 0.292 126 Y C 0.287 176.182 175.900 -0.007 0.000 1.119 126 Y CA 0.594 58.689 58.100 -0.009 0.000 1.127 126 Y CB 0.493 38.949 38.460 -0.006 0.000 1.019 126 Y HN 0.195 nan 8.280 nan 0.000 0.514 127 D N 0.504 120.740 120.400 -0.274 0.000 2.434 127 D HA 0.235 4.914 4.640 0.065 0.000 0.275 127 D C 0.634 176.821 176.300 -0.189 0.000 1.172 127 D CA 0.325 54.269 54.000 -0.093 0.000 0.916 127 D CB 0.732 41.574 40.800 0.070 0.000 1.041 127 D HN 0.621 nan 8.370 nan 0.000 0.501 128 G N 2.340 111.049 108.800 -0.152 0.000 2.337 128 G HA2 -0.410 3.589 3.960 0.065 0.000 0.290 128 G HA3 -0.410 3.589 3.960 0.065 0.000 0.290 128 G C 1.327 176.070 174.900 -0.262 0.000 1.003 128 G CA 1.313 46.315 45.100 -0.163 0.000 0.825 128 G HN 0.411 nan 8.290 nan 0.000 0.509 129 R N 0.572 120.857 120.500 -0.360 0.000 2.277 129 R HA 0.154 4.533 4.340 0.065 0.000 0.199 129 R C 2.194 178.199 176.300 -0.492 0.000 1.020 129 R CA 1.781 57.614 56.100 -0.445 0.000 0.911 129 R CB -1.199 28.727 30.300 -0.624 0.000 0.725 129 R HN 0.631 nan 8.270 nan 0.000 0.483 130 G N 0.987 109.520 108.800 -0.446 0.000 2.924 130 G HA2 0.118 4.117 3.960 0.065 0.000 0.273 130 G HA3 0.118 4.117 3.960 0.065 0.000 0.273 130 G C -0.758 173.737 174.900 -0.676 0.000 0.734 130 G CA 0.113 44.862 45.100 -0.585 0.000 2.065 130 G HN 0.523 nan 8.290 nan 0.000 0.580 131 Q N 1.104 120.306 119.800 -0.997 0.000 2.289 131 Q HA 0.482 4.861 4.340 0.065 0.000 0.270 131 Q C -1.523 174.152 176.000 -0.541 0.000 1.038 131 Q CA -1.153 54.374 55.803 -0.459 0.000 0.812 131 Q CB 2.099 30.725 28.738 -0.186 0.000 1.300 131 Q HN 0.424 nan 8.270 nan 0.000 0.427 132 W N 3.104 124.415 121.300 0.020 0.000 2.819 132 W HA 0.559 5.258 4.660 0.066 0.000 0.337 132 W C -0.456 176.094 176.519 0.052 0.000 1.077 132 W CA -0.994 56.370 57.345 0.032 0.000 1.226 132 W CB 2.176 31.660 29.460 0.041 0.000 1.419 132 W HN 0.536 nan 8.180 nan 0.000 0.502 133 R N 2.413 123.061 120.500 0.247 0.000 2.320 133 R HA 0.485 4.864 4.340 0.065 0.000 0.319 133 R C -0.856 175.547 176.300 0.171 0.000 0.969 133 R CA -0.839 55.365 56.100 0.172 0.000 0.857 133 R CB 1.260 31.618 30.300 0.096 0.000 1.160 133 R HN 0.123 nan 8.270 nan 0.000 0.491 134 L N 2.123 123.461 121.223 0.192 0.000 2.323 134 L HA 0.593 4.972 4.340 0.065 0.000 0.265 134 L C 0.086 177.066 176.870 0.183 0.000 1.012 134 L CA -0.803 54.127 54.840 0.151 0.000 0.820 134 L CB 1.815 43.939 42.059 0.109 0.000 1.334 134 L HN 0.458 nan 8.230 nan 0.000 0.427 135 R N 0.062 120.601 120.500 0.065 0.000 2.892 135 R HA 0.657 5.036 4.340 0.065 0.000 0.265 135 R C 0.781 176.900 176.300 -0.301 0.000 1.025 135 R CA -0.334 55.730 56.100 -0.059 0.000 0.982 135 R CB 1.270 31.500 30.300 -0.116 0.000 1.185 135 R HN 0.712 nan 8.270 nan 0.000 0.484 136 A N 1.267 123.600 122.820 -0.810 0.000 2.054 136 A HA -0.265 4.094 4.320 0.065 0.000 0.223 136 A C 1.168 178.495 177.584 -0.427 0.000 1.169 136 A CA 2.138 53.600 52.037 -0.960 0.000 0.655 136 A CB -0.650 17.808 19.000 -0.904 0.000 0.812 136 A HN 0.818 nan 8.150 nan 0.000 0.462 137 N N -0.703 117.823 118.700 -0.290 0.000 2.325 137 N HA -0.018 4.761 4.740 0.065 0.000 0.182 137 N C 0.987 176.399 175.510 -0.162 0.000 1.088 137 N CA 0.912 53.848 53.050 -0.189 0.000 0.879 137 N CB -0.182 38.221 38.487 -0.139 0.000 0.983 137 N HN 0.701 nan 8.380 nan 0.000 0.471 138 E N 0.759 120.856 120.200 -0.172 0.000 2.340 138 E HA -0.052 4.337 4.350 0.065 0.000 0.194 138 E C 1.693 178.174 176.600 -0.199 0.000 0.996 138 E CA 0.756 57.076 56.400 -0.132 0.000 0.869 138 E CB -0.076 29.583 29.700 -0.069 0.000 0.835 138 E HN 0.426 nan 8.360 nan 0.000 0.493 139 T N 0.233 114.566 114.554 -0.369 0.000 2.774 139 T HA -0.330 4.058 4.350 0.065 0.000 0.264 139 T C 1.704 176.217 174.700 -0.312 0.000 1.037 139 T CA 1.851 63.556 62.100 -0.658 0.000 1.152 139 T CB -0.305 67.758 68.868 -1.342 0.000 0.842 139 T HN 0.122 nan 8.240 nan 0.000 0.483 140 E N 0.234 120.325 120.200 -0.181 0.000 2.418 140 E HA 0.023 4.412 4.350 0.065 0.000 0.197 140 E C 2.251 178.828 176.600 -0.039 0.000 1.026 140 E CA 0.254 56.617 56.400 -0.063 0.000 0.862 140 E CB -0.117 29.554 29.700 -0.048 0.000 0.799 140 E HN 0.672 nan 8.360 nan 0.000 0.518 141 Q N -0.177 119.585 119.800 -0.063 0.000 2.435 141 Q HA 0.029 4.408 4.340 0.065 0.000 0.207 141 Q C -0.118 175.846 176.000 -0.060 0.000 0.956 141 Q CA 0.212 56.001 55.803 -0.024 0.000 0.917 141 Q CB 0.320 29.062 28.738 0.006 0.000 0.997 141 Q HN 0.152 nan 8.270 nan 0.000 0.497 142 L N 1.605 122.741 121.223 -0.144 0.000 2.282 142 L HA 0.406 4.785 4.340 0.065 0.000 0.288 142 L C -2.338 174.393 176.870 -0.232 0.000 1.033 142 L CA -2.365 52.259 54.840 -0.361 0.000 0.807 142 L CB 0.798 42.620 42.059 -0.395 0.000 1.209 142 L HN -0.116 nan 8.230 nan 0.000 0.423 143 P HA 0.008 nan 4.420 nan 0.000 0.265 143 P C -0.004 177.243 177.300 -0.088 0.000 1.187 143 P CA 0.116 63.142 63.100 -0.123 0.000 0.766 143 P CB 0.772 32.420 31.700 -0.087 0.000 0.820 144 A N 3.282 126.151 122.820 0.080 0.000 2.067 144 A HA -0.165 4.194 4.320 0.065 0.000 0.219 144 A C 1.676 179.360 177.584 0.167 0.000 1.158 144 A CA 1.048 53.246 52.037 0.269 0.000 0.661 144 A CB -0.861 18.263 19.000 0.207 0.000 0.801 144 A HN 0.684 nan 8.150 nan 0.000 0.452 145 E N -0.965 119.258 120.200 0.038 0.000 2.331 145 E HA -0.190 4.199 4.350 0.065 0.000 0.199 145 E C 1.524 178.094 176.600 -0.051 0.000 1.008 145 E CA 0.930 57.339 56.400 0.014 0.000 0.843 145 E CB -0.541 29.171 29.700 0.019 0.000 0.761 145 E HN 0.590 nan 8.360 nan 0.000 0.507 146 c N 0.471 118.955 118.600 -0.194 0.000 2.594 146 c HA 0.025 4.634 4.570 0.065 0.000 0.265 146 c C 0.400 174.272 174.090 -0.363 0.000 1.351 146 c CA -0.476 55.662 56.329 -0.319 0.000 1.744 146 c CB -1.046 41.117 42.510 -0.578 0.000 1.890 146 c HN 0.302 nan 8.230 nan 0.000 0.551 147 Y N 0.992 121.248 120.300 -0.072 0.000 2.697 147 Y HA 0.378 4.967 4.550 0.065 0.000 0.349 147 Y C 1.491 177.352 175.900 -0.064 0.000 1.120 147 Y CA 1.312 59.364 58.100 -0.079 0.000 1.468 147 Y CB -0.345 38.075 38.460 -0.067 0.000 1.182 147 Y HN 0.433 nan 8.280 nan 0.000 0.525 148 G N 2.205 111.012 108.800 0.013 0.000 2.234 148 G HA2 -0.286 3.712 3.960 0.065 0.000 0.235 148 G HA3 -0.286 3.712 3.960 0.065 0.000 0.235 148 G C 0.966 175.856 174.900 -0.017 0.000 0.997 148 G CA 0.252 45.354 45.100 0.003 0.000 0.623 148 G HN 0.579 nan 8.290 nan 0.000 0.514 149 E N -0.576 119.601 120.200 -0.039 0.000 2.476 149 E HA 0.305 4.694 4.350 0.065 0.000 0.199 149 E C 0.477 177.056 176.600 -0.036 0.000 1.021 149 E CA 0.493 56.874 56.400 -0.031 0.000 0.907 149 E CB 0.431 30.116 29.700 -0.026 0.000 0.974 149 E HN 0.547 nan 8.360 nan 0.000 0.489 150 c N 0.423 118.979 118.600 -0.073 0.000 2.913 150 c HA 0.635 5.244 4.570 0.065 0.000 0.322 150 c C 0.006 174.075 174.090 -0.035 0.000 1.292 150 c CA -1.097 55.202 56.329 -0.050 0.000 1.649 150 c CB 1.331 43.781 42.510 -0.099 0.000 2.139 150 c HN 0.281 nan 8.230 nan 0.000 0.475 151 I N -0.289 120.292 120.570 0.019 0.000 3.170 151 I HA 0.972 5.180 4.170 0.065 0.000 0.312 151 I C -1.268 174.887 176.117 0.063 0.000 1.085 151 I CA -0.752 60.591 61.300 0.073 0.000 0.999 151 I CB 1.935 40.040 38.000 0.175 0.000 1.233 151 I HN 0.480 nan 8.210 nan 0.000 0.467 152 V N 0.419 120.388 119.914 0.092 0.000 2.709 152 V HA 0.637 4.795 4.120 0.065 0.000 0.308 152 V C -0.674 175.514 176.094 0.157 0.000 1.062 152 V CA -0.556 61.789 62.300 0.076 0.000 0.901 152 V CB 1.432 33.225 31.823 -0.051 0.000 1.003 152 V HN 0.897 nan 8.190 nan 0.000 0.425 153 E N 1.508 121.805 120.200 0.161 0.000 2.359 153 E HA 0.446 4.835 4.350 0.065 0.000 0.266 153 E C -1.146 175.540 176.600 0.144 0.000 0.920 153 E CA -0.933 55.584 56.400 0.195 0.000 0.788 153 E CB 2.727 32.551 29.700 0.207 0.000 1.279 153 E HN 0.855 nan 8.360 nan 0.000 0.438 154 Q N 0.681 120.565 119.800 0.141 0.000 2.286 154 Q HA 0.285 4.664 4.340 0.065 0.000 0.257 154 Q C -0.072 175.990 176.000 0.103 0.000 0.941 154 Q CA -0.504 55.367 55.803 0.112 0.000 0.912 154 Q CB 0.838 29.637 28.738 0.102 0.000 1.192 154 Q HN 0.677 nan 8.270 nan 0.000 0.410 155 G N 5.190 114.042 108.800 0.087 0.000 2.202 155 G HA2 0.153 4.152 3.960 0.065 0.000 0.251 155 G HA3 0.153 4.152 3.960 0.065 0.000 0.251 155 G C -0.227 174.678 174.900 0.009 0.000 1.219 155 G CA -0.392 44.735 45.100 0.046 0.000 0.943 155 G HN 0.631 nan 8.290 nan 0.000 0.465 156 I N 2.514 123.059 120.570 -0.042 0.000 2.392 156 I HA 0.202 4.411 4.170 0.065 0.000 0.295 156 I C 0.075 176.112 176.117 -0.133 0.000 0.985 156 I CA -0.727 60.529 61.300 -0.073 0.000 1.221 156 I CB 1.553 39.479 38.000 -0.124 0.000 1.366 156 I HN 0.429 nan 8.210 nan 0.000 0.467 157 N N 7.131 125.769 118.700 -0.103 0.000 2.558 157 N HA 0.346 5.125 4.740 0.065 0.000 0.242 157 N C -1.096 174.343 175.510 -0.118 0.000 0.979 157 N CA -0.271 52.657 53.050 -0.203 0.000 0.931 157 N CB 1.255 39.664 38.487 -0.130 0.000 1.122 157 N HN 0.363 nan 8.380 nan 0.000 0.508 158 F N -0.607 119.251 119.950 -0.153 0.000 2.522 158 F HA 0.466 5.032 4.527 0.065 0.000 0.324 158 F C 1.401 177.196 175.800 -0.009 0.000 1.077 158 F CA -1.007 56.950 58.000 -0.073 0.000 0.944 158 F CB 0.643 39.583 39.000 -0.100 0.000 1.175 158 F HN 0.105 nan 8.300 nan 0.000 0.468 159 S N 1.055 116.907 115.700 0.254 0.000 2.368 159 S HA 0.366 4.875 4.470 0.065 0.000 0.225 159 S C 0.847 175.642 174.600 0.325 0.000 1.030 159 S CA 0.726 59.043 58.200 0.194 0.000 0.999 159 S CB -0.648 62.644 63.200 0.153 0.000 0.844 159 S HN 1.227 nan 8.310 nan 0.000 0.459 160 G N -0.170 108.919 108.800 0.483 0.000 2.548 160 G HA2 0.566 4.565 3.960 0.065 0.000 0.301 160 G HA3 0.566 4.565 3.960 0.065 0.000 0.301 160 G C -2.216 172.862 174.900 0.297 0.000 1.349 160 G CA -0.928 44.459 45.100 0.478 0.000 0.792 160 G HN 0.159 nan 8.290 nan 0.000 0.481 161 E N -0.895 119.425 120.200 0.201 0.000 2.238 161 E HA 0.604 4.993 4.350 0.065 0.000 0.267 161 E C -0.716 175.922 176.600 0.063 0.000 0.887 161 E CA -0.991 55.425 56.400 0.026 0.000 0.769 161 E CB 2.954 32.633 29.700 -0.035 0.000 1.187 161 E HN 0.743 nan 8.360 nan 0.000 0.416 162 V N -0.983 118.900 119.914 -0.053 0.000 2.971 162 V HA 0.792 4.951 4.120 0.065 0.000 0.309 162 V C -0.617 175.404 176.094 -0.122 0.000 1.130 162 V CA -0.868 61.370 62.300 -0.103 0.000 0.964 162 V CB 1.815 33.530 31.823 -0.180 0.000 1.029 162 V HN 0.730 nan 8.190 nan 0.000 0.427 163 S N 3.614 119.261 115.700 -0.087 0.000 2.500 163 S HA 0.833 5.342 4.470 0.065 0.000 0.301 163 S C -1.070 173.501 174.600 -0.048 0.000 1.092 163 S CA -0.689 57.451 58.200 -0.100 0.000 1.030 163 S CB 1.687 64.836 63.200 -0.085 0.000 1.031 163 S HN 1.520 nan 8.310 nan 0.000 0.483 164 L N 3.678 124.865 121.223 -0.061 0.000 2.296 164 L HA 0.739 5.118 4.340 0.065 0.000 0.286 164 L C -1.176 175.737 176.870 0.073 0.000 1.023 164 L CA -0.434 54.423 54.840 0.029 0.000 0.812 164 L CB 1.463 43.520 42.059 -0.003 0.000 1.223 164 L HN 0.683 nan 8.230 nan 0.000 0.421 165 V N 5.086 125.112 119.914 0.188 0.000 2.459 165 V HA 0.964 5.123 4.120 0.065 0.000 0.295 165 V C 0.438 176.694 176.094 0.270 0.000 1.029 165 V CA 0.074 62.486 62.300 0.187 0.000 0.874 165 V CB 1.100 33.024 31.823 0.167 0.000 0.985 165 V HN 0.976 nan 8.190 nan 0.000 0.438 166 G N 2.649 111.511 108.800 0.103 0.000 2.663 166 G HA2 0.883 4.881 3.960 0.065 0.000 0.299 166 G HA3 0.883 4.881 3.960 0.065 0.000 0.299 166 G C -1.490 173.259 174.900 -0.252 0.000 1.372 166 G CA -0.091 44.883 45.100 -0.210 0.000 0.781 166 G HN 1.127 nan 8.290 nan 0.000 0.491 167 A N -0.376 122.158 122.820 -0.477 0.000 2.572 167 A HA 0.891 5.249 4.320 0.065 0.000 0.295 167 A C -0.799 176.612 177.584 -0.289 0.000 1.072 167 A CA -0.633 51.254 52.037 -0.250 0.000 0.691 167 A CB 2.032 20.920 19.000 -0.187 0.000 1.291 167 A HN 0.756 nan 8.150 nan 0.000 0.404 168 R N 0.897 121.315 120.500 -0.136 0.000 2.534 168 R HA 0.578 4.956 4.340 0.065 0.000 0.301 168 R C 0.104 176.289 176.300 -0.192 0.000 0.961 168 R CA -0.164 55.858 56.100 -0.130 0.000 0.871 168 R CB 1.867 32.148 30.300 -0.032 0.000 1.170 168 R HN 1.049 nan 8.270 nan 0.000 0.446 169 G N 1.635 110.337 108.800 -0.163 0.000 2.477 169 G HA2 0.206 4.205 3.960 0.065 0.000 0.304 169 G HA3 0.206 4.205 3.960 0.065 0.000 0.304 169 G C 0.261 175.082 174.900 -0.131 0.000 1.175 169 G CA -0.566 44.428 45.100 -0.177 0.000 0.907 169 G HN 0.579 nan 8.290 nan 0.000 0.509 170 F N 0.310 120.219 119.950 -0.069 0.000 2.192 170 F HA -0.102 4.464 4.527 0.064 0.000 0.301 170 F C 2.491 178.268 175.800 -0.039 0.000 1.079 170 F CA 1.788 59.753 58.000 -0.058 0.000 1.303 170 F CB 0.112 39.079 39.000 -0.054 0.000 1.024 170 F HN 0.490 nan 8.300 nan 0.000 0.494 171 D N -1.169 119.317 120.400 0.144 0.000 2.319 171 D HA 0.119 4.798 4.640 0.065 0.000 0.230 171 D C 1.886 178.211 176.300 0.041 0.000 1.094 171 D CA 0.826 54.871 54.000 0.076 0.000 0.856 171 D CB -0.459 40.374 40.800 0.054 0.000 0.915 171 D HN 0.343 nan 8.370 nan 0.000 0.517 172 G N -0.327 108.489 108.800 0.026 0.000 2.179 172 G HA2 -0.300 3.699 3.960 0.065 0.000 0.260 172 G HA3 -0.300 3.699 3.960 0.065 0.000 0.260 172 G C 0.458 175.361 174.900 0.004 0.000 0.977 172 G CA 0.339 45.447 45.100 0.015 0.000 0.641 172 G HN 0.458 nan 8.290 nan 0.000 0.533 173 S N 0.654 116.349 115.700 -0.009 0.000 2.579 173 S HA 0.593 5.102 4.470 0.065 0.000 0.275 173 S C 0.582 175.145 174.600 -0.062 0.000 1.345 173 S CA 0.816 59.003 58.200 -0.021 0.000 1.031 173 S CB 1.221 64.406 63.200 -0.026 0.000 0.892 173 S HN 1.410 nan 8.310 nan 0.000 0.529 174 T N -0.937 113.576 114.554 -0.068 0.000 2.933 174 T HA 0.694 5.082 4.350 0.065 0.000 0.305 174 T C -0.662 173.860 174.700 -0.296 0.000 1.092 174 T CA -0.871 61.111 62.100 -0.196 0.000 1.008 174 T CB 0.960 69.768 68.868 -0.100 0.000 1.102 174 T HN 0.615 nan 8.240 nan 0.000 0.469 175 V N -0.145 119.399 119.914 -0.616 0.000 3.040 175 V HA 0.993 5.151 4.120 0.065 0.000 0.312 175 V C -1.524 173.945 176.094 -1.041 0.000 1.115 175 V CA -1.310 60.657 62.300 -0.554 0.000 0.998 175 V CB 1.526 33.147 31.823 -0.338 0.000 1.042 175 V HN 0.931 nan 8.190 nan 0.000 0.433 176 F N 0.504 120.347 119.950 -0.178 0.000 2.613 176 F HA 0.766 5.333 4.527 0.066 0.000 0.310 176 F C -0.666 175.038 175.800 -0.160 0.000 1.085 176 F CA -0.715 57.196 58.000 -0.149 0.000 0.945 176 F CB 1.842 40.817 39.000 -0.041 0.000 1.298 176 F HN 0.521 nan 8.300 nan 0.000 0.455 177 Y N 1.070 121.516 120.300 0.243 0.000 2.458 177 Y HA 0.526 5.113 4.550 0.062 0.000 0.322 177 Y C -2.119 173.944 175.900 0.271 0.000 1.259 177 Y CA -2.334 55.906 58.100 0.234 0.000 1.302 177 Y CB 0.432 39.006 38.460 0.190 0.000 1.314 177 Y HN 0.241 nan 8.280 nan 0.000 0.509 178 P HA 0.092 nan 4.420 nan 0.000 0.272 178 P C -0.826 176.634 177.300 0.266 0.000 1.230 178 P CA -0.272 63.012 63.100 0.307 0.000 0.788 178 P CB 0.484 32.337 31.700 0.254 0.000 0.949 179 L N 1.099 122.396 121.223 0.122 0.000 2.514 179 L HA 0.095 4.474 4.340 0.065 0.000 0.280 179 L C 0.830 177.681 176.870 -0.031 0.000 1.223 179 L CA 0.911 55.764 54.840 0.022 0.000 0.864 179 L CB -0.383 41.622 42.059 -0.089 0.000 1.118 179 L HN 0.327 nan 8.230 nan 0.000 0.494 180 T N 2.045 116.579 114.554 -0.034 0.000 2.779 180 T HA 0.304 4.693 4.350 0.065 0.000 0.280 180 T C -0.326 174.307 174.700 -0.112 0.000 0.987 180 T CA -0.571 61.513 62.100 -0.027 0.000 0.966 180 T CB 0.448 69.427 68.868 0.185 0.000 0.933 180 T HN 0.334 nan 8.240 nan 0.000 0.442 181 H N 3.596 122.742 119.070 0.126 0.000 2.690 181 H HA 0.278 4.872 4.556 0.063 0.000 0.314 181 H C -0.028 175.501 175.328 0.335 0.000 1.069 181 H CA -0.027 56.164 56.048 0.238 0.000 1.436 181 H CB 0.681 30.597 29.762 0.256 0.000 1.462 181 H HN 0.588 nan 8.280 nan 0.000 0.511 182 N N 2.401 121.303 118.700 0.336 0.000 2.370 182 N HA 0.347 5.126 4.740 0.065 0.000 0.303 182 N C -1.009 174.436 175.510 -0.108 0.000 1.103 182 N CA -0.778 52.360 53.050 0.146 0.000 0.848 182 N CB 2.193 40.734 38.487 0.090 0.000 1.235 182 N HN 0.312 nan 8.380 nan 0.000 0.496 183 L N 2.018 122.974 121.223 -0.444 0.000 2.377 183 L HA 0.425 4.804 4.340 0.065 0.000 0.270 183 L C -1.419 175.172 176.870 -0.465 0.000 0.991 183 L CA -0.445 53.978 54.840 -0.694 0.000 0.851 183 L CB 0.372 41.606 42.059 -1.374 0.000 1.218 183 L HN 0.629 nan 8.230 nan 0.000 0.420 184 H N 3.094 122.048 119.070 -0.194 0.000 2.473 184 H HA 0.618 5.213 4.556 0.066 0.000 0.327 184 H C -0.820 174.444 175.328 -0.107 0.000 1.105 184 H CA -0.199 55.786 56.048 -0.105 0.000 1.280 184 H CB 1.281 31.024 29.762 -0.032 0.000 1.450 184 H HN 0.544 nan 8.280 nan 0.000 0.492 185 Q N 1.802 121.601 119.800 -0.002 0.000 2.292 185 Q HA 0.204 4.583 4.340 0.065 0.000 0.270 185 Q C -0.868 175.123 176.000 -0.014 0.000 1.024 185 Q CA -0.801 54.984 55.803 -0.030 0.000 0.768 185 Q CB 2.092 30.783 28.738 -0.079 0.000 1.250 185 Q HN 0.702 nan 8.270 nan 0.000 0.447 186 D N 1.602 121.995 120.400 -0.012 0.000 2.800 186 D HA -0.173 4.506 4.640 0.065 0.000 0.232 186 D C 0.690 176.981 176.300 -0.016 0.000 1.137 186 D CA 1.852 55.838 54.000 -0.023 0.000 0.718 186 D CB -1.130 39.649 40.800 -0.035 0.000 1.084 186 D HN 1.089 nan 8.370 nan 0.000 0.432 187 G N -0.879 107.930 108.800 0.016 0.000 2.179 187 G HA2 -0.314 3.685 3.960 0.065 0.000 0.257 187 G HA3 -0.314 3.685 3.960 0.065 0.000 0.257 187 G C 0.355 175.312 174.900 0.094 0.000 1.010 187 G CA 0.446 45.561 45.100 0.025 0.000 0.736 187 G HN 0.573 nan 8.290 nan 0.000 0.513 188 I N -0.168 120.466 120.570 0.107 0.000 2.569 188 I HA 0.446 4.654 4.170 0.065 0.000 0.296 188 I C 0.194 176.313 176.117 0.004 0.000 1.028 188 I CA -1.259 60.092 61.300 0.084 0.000 1.082 188 I CB 1.810 39.816 38.000 0.011 0.000 1.264 188 I HN 0.058 nan 8.210 nan 0.000 0.429 189 L N 6.768 127.924 121.223 -0.112 0.000 2.367 189 L HA 0.275 4.654 4.340 0.065 0.000 0.275 189 L C 0.818 177.554 176.870 -0.223 0.000 1.129 189 L CA 0.708 55.287 54.840 -0.435 0.000 0.839 189 L CB 0.195 42.007 42.059 -0.411 0.000 1.133 189 L HN 0.560 nan 8.230 nan 0.000 0.453 190 R N 2.189 122.548 120.500 -0.235 0.000 2.243 190 R HA 0.366 4.745 4.340 0.065 0.000 0.193 190 R C -0.305 175.976 176.300 -0.032 0.000 0.933 190 R CA 0.393 56.421 56.100 -0.119 0.000 1.105 190 R CB 0.451 30.665 30.300 -0.144 0.000 1.169 190 R HN 0.724 nan 8.270 nan 0.000 0.599 191 T N 0.273 114.795 114.554 -0.053 0.000 2.932 191 T HA 0.452 4.840 4.350 0.065 0.000 0.318 191 T C -1.178 173.626 174.700 0.173 0.000 1.265 191 T CA -0.581 61.587 62.100 0.114 0.000 1.036 191 T CB 2.589 71.617 68.868 0.266 0.000 1.209 191 T HN -0.064 nan 8.240 nan 0.000 0.484 192 S N 0.928 116.768 115.700 0.233 0.000 2.549 192 S HA 0.840 5.349 4.470 0.065 0.000 0.280 192 S C -1.019 173.671 174.600 0.150 0.000 1.109 192 S CA -0.827 57.518 58.200 0.241 0.000 0.905 192 S CB 1.967 65.266 63.200 0.166 0.000 1.081 192 S HN 0.575 nan 8.310 nan 0.000 0.477 193 V N 1.114 121.087 119.914 0.099 0.000 2.789 193 V HA 0.914 5.073 4.120 0.065 0.000 0.311 193 V C -0.486 175.461 176.094 -0.244 0.000 1.073 193 V CA -0.573 61.628 62.300 -0.166 0.000 0.921 193 V CB 1.835 33.492 31.823 -0.275 0.000 1.009 193 V HN 1.144 nan 8.190 nan 0.000 0.426 194 A N 3.758 126.202 122.820 -0.626 0.000 2.414 194 A HA 0.950 5.309 4.320 0.065 0.000 0.306 194 A C -1.483 175.672 177.584 -0.713 0.000 1.054 194 A CA -0.376 51.267 52.037 -0.658 0.000 0.724 194 A CB 1.249 19.424 19.000 -1.375 0.000 1.267 194 A HN 0.587 nan 8.150 nan 0.000 0.418 195 F N 1.829 121.660 119.950 -0.198 0.000 2.508 195 F HA 0.527 5.096 4.527 0.071 0.000 0.325 195 F C -1.498 174.269 175.800 -0.054 0.000 1.090 195 F CA -1.830 56.108 58.000 -0.105 0.000 0.945 195 F CB 2.153 41.108 39.000 -0.074 0.000 1.156 195 F HN 0.385 nan 8.300 nan 0.000 0.463 196 P HA -0.144 nan 4.420 nan 0.000 0.218 196 P C -0.135 177.254 177.300 0.149 0.000 1.149 196 P CA 1.252 64.434 63.100 0.137 0.000 0.817 196 P CB 0.291 32.069 31.700 0.130 0.000 0.785 197 Q N -0.797 119.098 119.800 0.159 0.000 2.674 197 Q HA 0.550 4.929 4.340 0.065 0.000 0.249 197 Q C -0.492 175.563 176.000 0.093 0.000 1.011 197 Q CA -0.445 55.424 55.803 0.110 0.000 0.734 197 Q CB 0.795 29.580 28.738 0.078 0.000 1.201 197 Q HN 0.026 nan 8.270 nan 0.000 0.498 198 A N 1.904 124.785 122.820 0.100 0.000 2.262 198 A HA 0.253 4.611 4.320 0.065 0.000 0.273 198 A C 0.253 177.854 177.584 0.029 0.000 1.202 198 A CA -0.441 51.642 52.037 0.078 0.000 0.811 198 A CB 0.191 19.242 19.000 0.085 0.000 1.159 198 A HN 0.678 nan 8.150 nan 0.000 0.505 199 N N 0.285 118.996 118.700 0.018 0.000 2.416 199 N HA 0.174 4.953 4.740 0.065 0.000 0.271 199 N C 1.134 176.642 175.510 -0.003 0.000 1.245 199 N CA 0.606 53.655 53.050 -0.001 0.000 0.940 199 N CB 0.798 39.286 38.487 0.002 0.000 1.175 199 N HN 0.609 nan 8.380 nan 0.000 0.483 200 A N 5.136 127.954 122.820 -0.005 0.000 1.881 200 A HA -0.292 4.067 4.320 0.065 0.000 0.219 200 A C 1.980 179.552 177.584 -0.020 0.000 1.215 200 A CA 1.813 53.845 52.037 -0.008 0.000 0.648 200 A CB -0.549 18.448 19.000 -0.005 0.000 0.832 200 A HN 0.851 nan 8.150 nan 0.000 0.455 201 Q N -0.772 119.016 119.800 -0.020 0.000 2.061 201 Q HA -0.284 4.095 4.340 0.065 0.000 0.204 201 Q C 2.161 178.140 176.000 -0.035 0.000 0.984 201 Q CA 1.905 57.693 55.803 -0.025 0.000 0.846 201 Q CB -0.634 28.092 28.738 -0.019 0.000 0.902 201 Q HN 0.887 nan 8.270 nan 0.000 0.421 202 Q N 0.592 120.375 119.800 -0.028 0.000 2.050 202 Q HA -0.235 4.144 4.340 0.065 0.000 0.202 202 Q C 2.248 178.214 176.000 -0.057 0.000 0.980 202 Q CA 1.722 57.504 55.803 -0.035 0.000 0.840 202 Q CB 0.071 28.798 28.738 -0.017 0.000 0.898 202 Q HN 0.290 nan 8.270 nan 0.000 0.424 203 Q N 0.047 119.818 119.800 -0.048 0.000 2.030 203 Q HA -0.174 4.205 4.340 0.065 0.000 0.204 203 Q C 1.788 177.722 176.000 -0.111 0.000 0.986 203 Q CA 2.228 57.993 55.803 -0.062 0.000 0.843 203 Q CB -0.554 28.168 28.738 -0.026 0.000 0.904 203 Q HN 0.459 nan 8.270 nan 0.000 0.420 204 A N 0.128 122.894 122.820 -0.091 0.000 1.873 204 A HA -0.176 4.182 4.320 0.065 0.000 0.215 204 A C 2.116 179.623 177.584 -0.128 0.000 1.186 204 A CA 1.816 53.787 52.037 -0.110 0.000 0.616 204 A CB -0.656 18.302 19.000 -0.071 0.000 0.823 204 A HN 0.359 nan 8.150 nan 0.000 0.442 205 R N 0.418 120.858 120.500 -0.100 0.000 2.081 205 R HA -0.044 4.335 4.340 0.065 0.000 0.235 205 R C 2.092 178.311 176.300 -0.136 0.000 1.131 205 R CA 2.112 58.152 56.100 -0.099 0.000 0.960 205 R CB -0.995 29.261 30.300 -0.073 0.000 0.856 205 R HN 0.375 nan 8.270 nan 0.000 0.436 206 A N 0.728 123.456 122.820 -0.153 0.000 1.877 206 A HA -0.173 4.186 4.320 0.065 0.000 0.216 206 A C 2.064 179.489 177.584 -0.265 0.000 1.186 206 A CA 1.746 53.672 52.037 -0.184 0.000 0.620 206 A CB -0.612 18.291 19.000 -0.161 0.000 0.822 206 A HN 0.564 nan 8.150 nan 0.000 0.443 207 E N -0.528 119.441 120.200 -0.386 0.000 2.070 207 E HA -0.255 4.133 4.350 0.065 0.000 0.197 207 E C 2.051 178.386 176.600 -0.443 0.000 1.004 207 E CA 1.466 57.440 56.400 -0.711 0.000 0.805 207 E CB -0.229 28.998 29.700 -0.788 0.000 0.744 207 E HN 0.743 nan 8.360 nan 0.000 0.451 208 E N 0.186 120.235 120.200 -0.252 0.000 2.086 208 E HA -0.233 4.156 4.350 0.065 0.000 0.200 208 E C 2.162 178.702 176.600 -0.099 0.000 1.012 208 E CA 1.596 57.916 56.400 -0.135 0.000 0.812 208 E CB -0.028 29.613 29.700 -0.098 0.000 0.743 208 E HN 0.279 nan 8.360 nan 0.000 0.453 209 M N -0.249 119.278 119.600 -0.121 0.000 2.132 209 M HA -0.147 4.371 4.480 0.065 0.000 0.263 209 M C 2.390 178.645 176.300 -0.076 0.000 1.065 209 M CA 0.867 56.107 55.300 -0.100 0.000 1.122 209 M CB -0.349 32.167 32.600 -0.140 0.000 1.365 209 M HN 0.157 nan 8.290 nan 0.000 0.411 210 L N 0.887 122.056 121.223 -0.090 0.000 2.017 210 L HA -0.122 4.257 4.340 0.065 0.000 0.208 210 L C 2.603 179.532 176.870 0.100 0.000 1.073 210 L CA 1.998 56.846 54.840 0.014 0.000 0.745 210 L CB -0.867 41.255 42.059 0.105 0.000 0.894 210 L HN 0.259 nan 8.230 nan 0.000 0.432 211 S N 0.161 115.939 115.700 0.129 0.000 2.353 211 S HA -0.251 4.258 4.470 0.065 0.000 0.222 211 S C 2.158 176.807 174.600 0.083 0.000 1.035 211 S CA 1.227 59.526 58.200 0.164 0.000 1.025 211 S CB -1.193 62.104 63.200 0.161 0.000 0.902 211 S HN 0.583 nan 8.310 nan 0.000 0.440 212 A N 1.627 124.474 122.820 0.044 0.000 1.958 212 A HA -0.126 4.233 4.320 0.065 0.000 0.221 212 A C 2.150 179.758 177.584 0.041 0.000 1.178 212 A CA 1.630 53.689 52.037 0.038 0.000 0.642 212 A CB -0.899 18.118 19.000 0.028 0.000 0.816 212 A HN 0.520 nan 8.150 nan 0.000 0.453 213 I N -1.076 119.517 120.570 0.038 0.000 2.110 213 I HA -0.303 3.906 4.170 0.065 0.000 0.236 213 I C 2.820 178.951 176.117 0.023 0.000 1.068 213 I CA 1.763 63.083 61.300 0.033 0.000 1.333 213 I CB -0.394 37.620 38.000 0.024 0.000 1.054 213 I HN 0.340 nan 8.210 nan 0.000 0.402 214 M N -0.317 119.301 119.600 0.031 0.000 2.082 214 M HA -0.286 4.233 4.480 0.065 0.000 0.258 214 M C 2.428 178.772 176.300 0.073 0.000 1.069 214 M CA 1.824 57.159 55.300 0.060 0.000 1.102 214 M CB -0.523 32.133 32.600 0.092 0.000 1.336 214 M HN 0.202 nan 8.290 nan 0.000 0.404 215 Q N 0.814 120.651 119.800 0.061 0.000 1.975 215 Q HA -0.239 4.140 4.340 0.065 0.000 0.205 215 Q C 1.773 177.797 176.000 0.040 0.000 0.990 215 Q CA 2.288 58.120 55.803 0.049 0.000 0.845 215 Q CB -0.434 28.333 28.738 0.048 0.000 0.913 215 Q HN 0.491 nan 8.270 nan 0.000 0.420 216 E N -0.590 119.631 120.200 0.035 0.000 2.208 216 E HA -0.200 4.189 4.350 0.065 0.000 0.202 216 E C 1.329 177.939 176.600 0.017 0.000 1.014 216 E CA 1.537 57.951 56.400 0.025 0.000 0.819 216 E CB -0.247 29.467 29.700 0.023 0.000 0.735 216 E HN 0.460 nan 8.360 nan 0.000 0.469 217 L N -1.031 120.206 121.223 0.023 0.000 2.585 217 L HA 0.272 4.651 4.340 0.065 0.000 0.226 217 L C 1.203 178.093 176.870 0.033 0.000 1.113 217 L CA 0.121 54.972 54.840 0.019 0.000 0.876 217 L CB 0.120 42.187 42.059 0.014 0.000 1.072 217 L HN 0.391 nan 8.230 nan 0.000 0.468 218 G N 0.536 109.361 108.800 0.041 0.000 2.338 218 G HA2 -0.359 3.640 3.960 0.065 0.000 0.296 218 G HA3 -0.359 3.640 3.960 0.065 0.000 0.296 218 G C -0.083 174.825 174.900 0.015 0.000 1.040 218 G CA 0.090 45.207 45.100 0.028 0.000 1.004 218 G HN 0.365 nan 8.290 nan 0.000 0.509 219 Y N -0.275 119.971 120.300 -0.091 0.000 2.359 219 Y HA 0.466 5.053 4.550 0.062 0.000 0.330 219 Y C 0.262 176.061 175.900 -0.168 0.000 1.143 219 Y CA -0.332 57.690 58.100 -0.131 0.000 1.318 219 Y CB 1.219 39.611 38.460 -0.114 0.000 1.234 219 Y HN 0.185 nan 8.280 nan 0.000 0.522 220 V N 6.519 125.968 119.914 -0.775 0.000 2.409 220 V HA 0.786 4.944 4.120 0.065 0.000 0.290 220 V C 0.167 175.741 176.094 -0.866 0.000 1.017 220 V CA 0.218 62.071 62.300 -0.745 0.000 0.841 220 V CB 0.541 31.777 31.823 -0.978 0.000 1.003 220 V HN 1.169 nan 8.190 nan 0.000 0.426 221 G N 3.693 112.195 108.800 -0.498 0.000 2.302 221 G HA2 0.142 4.141 3.960 0.065 0.000 0.276 221 G HA3 0.142 4.141 3.960 0.065 0.000 0.276 221 G C -1.310 173.773 174.900 0.304 0.000 1.316 221 G CA -0.454 44.532 45.100 -0.190 0.000 0.988 221 G HN 0.534 nan 8.290 nan 0.000 0.479 222 V N 1.365 121.649 119.914 0.617 0.000 2.498 222 V HA 0.699 4.858 4.120 0.065 0.000 0.279 222 V C 0.583 176.847 176.094 0.285 0.000 1.048 222 V CA 0.157 62.648 62.300 0.319 0.000 0.967 222 V CB 1.291 33.206 31.823 0.152 0.000 0.988 222 V HN 0.840 nan 8.190 nan 0.000 0.473 223 M N 4.529 124.172 119.600 0.071 0.000 2.501 223 M HA 0.800 5.319 4.480 0.065 0.000 0.293 223 M C -1.058 175.181 176.300 -0.102 0.000 1.192 223 M CA -0.552 54.661 55.300 -0.145 0.000 0.886 223 M CB 2.194 34.508 32.600 -0.476 0.000 1.710 223 M HN 0.663 nan 8.290 nan 0.000 0.457 224 A N 4.687 127.422 122.820 -0.142 0.000 2.355 224 A HA 0.786 5.145 4.320 0.065 0.000 0.317 224 A C -1.407 176.039 177.584 -0.229 0.000 1.094 224 A CA -0.747 51.178 52.037 -0.186 0.000 0.764 224 A CB 1.640 20.460 19.000 -0.300 0.000 1.230 224 A HN 0.953 nan 8.150 nan 0.000 0.448 225 M N 2.341 121.818 119.600 -0.204 0.000 2.125 225 M HA 0.344 4.863 4.480 0.065 0.000 0.321 225 M C -0.908 175.233 176.300 -0.265 0.000 0.983 225 M CA -0.097 55.071 55.300 -0.219 0.000 0.934 225 M CB 1.083 33.575 32.600 -0.180 0.000 1.542 225 M HN 0.818 nan 8.290 nan 0.000 0.424 226 E N 3.469 123.482 120.200 -0.312 0.000 2.200 226 E HA 0.412 4.801 4.350 0.065 0.000 0.283 226 E C -1.230 175.097 176.600 -0.455 0.000 1.015 226 E CA -0.503 55.689 56.400 -0.346 0.000 0.819 226 E CB 1.254 30.753 29.700 -0.334 0.000 1.081 226 E HN 0.682 nan 8.360 nan 0.000 0.397 227 C N 2.668 121.708 119.300 -0.433 0.000 2.848 227 C HA 0.581 5.079 4.460 0.065 0.000 0.317 227 C C -0.875 173.816 174.990 -0.499 0.000 1.260 227 C CA -1.038 57.687 59.018 -0.488 0.000 1.656 227 C CB 0.525 28.095 27.740 -0.284 0.000 2.174 227 C HN 0.592 nan 8.230 nan 0.000 0.479 228 F N 0.699 120.500 119.950 -0.248 0.000 2.469 228 F HA 0.565 5.132 4.527 0.065 0.000 0.332 228 F C 0.142 175.874 175.800 -0.114 0.000 1.103 228 F CA -1.032 56.786 58.000 -0.303 0.000 0.979 228 F CB 1.132 39.966 39.000 -0.276 0.000 1.137 228 F HN 0.201 nan 8.300 nan 0.000 0.463 229 V N 2.453 122.473 119.914 0.176 0.000 2.406 229 V HA 0.549 4.708 4.120 0.065 0.000 0.272 229 V C 0.167 176.387 176.094 0.209 0.000 1.043 229 V CA -0.346 62.050 62.300 0.161 0.000 0.915 229 V CB 0.873 32.787 31.823 0.151 0.000 0.988 229 V HN 0.921 nan 8.190 nan 0.000 0.466 230 T N 2.935 117.578 114.554 0.148 0.000 2.864 230 T HA 0.548 4.937 4.350 0.065 0.000 0.289 230 T C -2.130 172.619 174.700 0.081 0.000 1.082 230 T CA -1.897 60.279 62.100 0.128 0.000 1.009 230 T CB 2.402 71.346 68.868 0.125 0.000 1.234 230 T HN 0.308 nan 8.240 nan 0.000 0.526 231 P HA -0.103 nan 4.420 nan 0.000 0.215 231 P C 1.614 178.936 177.300 0.037 0.000 1.157 231 P CA 1.272 64.397 63.100 0.043 0.000 0.868 231 P CB 0.002 31.722 31.700 0.034 0.000 0.788 232 Q N -0.665 119.159 119.800 0.041 0.000 2.170 232 Q HA 0.093 4.472 4.340 0.065 0.000 0.203 232 Q C 1.423 177.441 176.000 0.029 0.000 0.976 232 Q CA 1.685 57.508 55.803 0.033 0.000 0.858 232 Q CB -0.493 28.268 28.738 0.038 0.000 0.907 232 Q HN 0.328 nan 8.270 nan 0.000 0.433 233 G N 0.094 108.917 108.800 0.037 0.000 2.366 233 G HA2 0.108 4.107 3.960 0.065 0.000 0.190 233 G HA3 0.108 4.107 3.960 0.065 0.000 0.190 233 G C -1.619 173.301 174.900 0.033 0.000 1.299 233 G CA -0.856 44.261 45.100 0.027 0.000 1.056 233 G HN 0.073 nan 8.290 nan 0.000 0.468 234 L N 0.478 121.703 121.223 0.003 0.000 2.307 234 L HA 0.774 5.153 4.340 0.065 0.000 0.282 234 L C -0.539 176.309 176.870 -0.038 0.000 1.051 234 L CA -0.716 54.112 54.840 -0.019 0.000 0.804 234 L CB 1.471 43.491 42.059 -0.065 0.000 1.197 234 L HN 0.410 nan 8.230 nan 0.000 0.431 235 L N 3.561 124.760 121.223 -0.040 0.000 2.386 235 L HA 0.500 4.879 4.340 0.065 0.000 0.271 235 L C -0.285 176.439 176.870 -0.242 0.000 0.993 235 L CA -0.142 54.656 54.840 -0.069 0.000 0.819 235 L CB 2.048 44.161 42.059 0.091 0.000 1.294 235 L HN 0.361 nan 8.230 nan 0.000 0.414 236 I N 3.069 123.424 120.570 -0.359 0.000 2.533 236 I HA 0.059 4.268 4.170 0.065 0.000 0.284 236 I C 0.871 176.670 176.117 -0.529 0.000 1.109 236 I CA 0.125 61.078 61.300 -0.579 0.000 1.412 236 I CB 0.570 37.983 38.000 -0.978 0.000 1.396 236 I HN 0.699 nan 8.210 nan 0.000 0.543 237 N N 5.257 123.595 118.700 -0.604 0.000 2.335 237 N HA 0.083 4.862 4.740 0.065 0.000 0.197 237 N C 0.087 175.444 175.510 -0.255 0.000 1.045 237 N CA 1.073 53.776 53.050 -0.577 0.000 0.928 237 N CB 0.510 38.371 38.487 -1.043 0.000 1.118 237 N HN 0.640 nan 8.380 nan 0.000 0.471 238 E N -0.803 119.246 120.200 -0.252 0.000 2.416 238 E HA 0.392 4.781 4.350 0.065 0.000 0.273 238 E C -1.669 174.879 176.600 -0.087 0.000 0.935 238 E CA -0.781 55.564 56.400 -0.091 0.000 0.784 238 E CB 1.949 31.578 29.700 -0.119 0.000 1.301 238 E HN 0.043 nan 8.360 nan 0.000 0.454 239 L N 0.922 122.140 121.223 -0.009 0.000 2.354 239 L HA 0.699 5.078 4.340 0.065 0.000 0.269 239 L C -1.188 175.646 176.870 -0.060 0.000 1.005 239 L CA -0.532 54.280 54.840 -0.047 0.000 0.819 239 L CB 1.901 43.969 42.059 0.015 0.000 1.311 239 L HN 0.618 nan 8.230 nan 0.000 0.423 240 A N 3.705 126.469 122.820 -0.093 0.000 2.375 240 A HA 0.738 5.097 4.320 0.065 0.000 0.291 240 A C -2.467 175.081 177.584 -0.060 0.000 1.160 240 A CA -1.130 50.895 52.037 -0.020 0.000 0.747 240 A CB 1.008 20.046 19.000 0.063 0.000 1.170 240 A HN 0.465 nan 8.150 nan 0.000 0.458 241 P HA 0.146 nan 4.420 nan 0.000 0.237 241 P C -0.269 177.190 177.300 0.266 0.000 1.723 241 P CA 0.345 63.452 63.100 0.011 0.000 0.882 241 P CB -0.800 31.017 31.700 0.195 0.000 1.810 242 R N -2.312 118.260 120.500 0.120 0.000 2.993 242 R HA 0.278 4.657 4.340 0.065 0.000 0.288 242 R C -1.225 175.050 176.300 -0.042 0.000 0.982 242 R CA -0.955 55.170 56.100 0.040 0.000 0.832 242 R CB -0.095 30.267 30.300 0.103 0.000 1.340 242 R HN -0.176 nan 8.270 nan 0.000 0.516 243 V N -0.381 119.437 119.914 -0.160 0.000 2.694 243 V HA 0.232 4.391 4.120 0.065 0.000 0.306 243 V C 0.053 176.139 176.094 -0.014 0.000 1.054 243 V CA 0.287 62.486 62.300 -0.169 0.000 1.161 243 V CB 0.243 31.874 31.823 -0.320 0.000 0.916 243 V HN 0.724 nan 8.190 nan 0.000 0.490 244 H N 3.467 122.443 119.070 -0.156 0.000 2.572 244 H HA 0.304 4.898 4.556 0.064 0.000 0.359 244 H C 0.916 176.077 175.328 -0.278 0.000 1.134 244 H CA -0.113 55.852 56.048 -0.138 0.000 1.187 244 H CB 2.067 31.756 29.762 -0.122 0.000 1.597 244 H HN 0.938 nan 8.280 nan 0.000 0.524 245 N N 1.273 119.473 118.700 -0.834 0.000 2.184 245 N HA -0.231 4.547 4.740 0.065 0.000 0.190 245 N C 1.522 176.582 175.510 -0.750 0.000 1.011 245 N CA 1.653 54.024 53.050 -1.132 0.000 0.867 245 N CB 0.178 38.232 38.487 -0.722 0.000 0.993 245 N HN 0.575 nan 8.380 nan 0.000 0.433 246 S N -1.370 114.197 115.700 -0.223 0.000 2.507 246 S HA 0.011 4.520 4.470 0.065 0.000 0.235 246 S C 1.663 176.314 174.600 0.085 0.000 0.988 246 S CA 0.758 59.004 58.200 0.077 0.000 0.944 246 S CB 0.040 63.422 63.200 0.302 0.000 0.762 246 S HN 0.375 nan 8.310 nan 0.000 0.526 247 G N -0.122 108.606 108.800 -0.121 0.000 3.088 247 G HA2 0.127 4.126 3.960 0.065 0.000 0.217 247 G HA3 0.127 4.126 3.960 0.065 0.000 0.217 247 G C 0.840 175.445 174.900 -0.492 0.000 1.159 247 G CA -0.261 44.600 45.100 -0.399 0.000 0.760 247 G HN 0.503 nan 8.290 nan 0.000 0.550 248 H N 0.560 119.429 119.070 -0.335 0.000 2.492 248 H HA -0.123 4.479 4.556 0.077 0.000 0.296 248 H C 2.270 177.442 175.328 -0.261 0.000 1.095 248 H CA 0.766 56.616 56.048 -0.329 0.000 1.281 248 H CB -0.258 29.167 29.762 -0.561 0.000 1.374 248 H HN 0.845 nan 8.280 nan 0.000 0.545 249 W N 1.500 122.766 121.300 -0.056 0.000 2.465 249 W HA -0.107 4.594 4.660 0.069 0.000 0.268 249 W C 1.336 177.802 176.519 -0.088 0.000 1.242 249 W CA 1.352 58.670 57.345 -0.044 0.000 1.248 249 W CB -1.247 28.190 29.460 -0.037 0.000 1.118 249 W HN 0.195 nan 8.180 nan 0.000 0.587 250 T N -0.332 113.591 114.554 -1.052 0.000 2.833 250 T HA -0.282 4.107 4.350 0.065 0.000 0.269 250 T C 1.731 176.247 174.700 -0.307 0.000 1.054 250 T CA 1.890 63.409 62.100 -0.969 0.000 1.135 250 T CB -0.772 67.253 68.868 -1.405 0.000 0.869 250 T HN 0.303 nan 8.240 nan 0.000 0.466 251 Q N 1.472 121.172 119.800 -0.167 0.000 2.156 251 Q HA -0.188 4.191 4.340 0.065 0.000 0.211 251 Q C 1.654 177.651 176.000 -0.006 0.000 0.995 251 Q CA 2.183 57.971 55.803 -0.025 0.000 0.877 251 Q CB -0.332 28.376 28.738 -0.049 0.000 0.920 251 Q HN 0.716 nan 8.270 nan 0.000 0.416 252 N N -2.141 116.555 118.700 -0.007 0.000 2.210 252 N HA 0.099 4.878 4.740 0.065 0.000 0.203 252 N C 0.855 176.391 175.510 0.044 0.000 1.175 252 N CA 0.452 53.461 53.050 -0.069 0.000 0.894 252 N CB 1.062 39.340 38.487 -0.347 0.000 1.041 252 N HN 0.175 nan 8.380 nan 0.000 0.506 253 G N -0.837 108.054 108.800 0.152 0.000 3.159 253 G HA2 0.595 4.594 3.960 0.065 0.000 0.232 253 G HA3 0.595 4.594 3.960 0.065 0.000 0.232 253 G C -0.071 175.023 174.900 0.324 0.000 1.116 253 G CA 0.006 45.285 45.100 0.299 0.000 0.767 253 G HN 0.289 nan 8.290 nan 0.000 0.547 254 A N -0.007 122.916 122.820 0.172 0.000 2.498 254 A HA 0.641 4.999 4.320 0.065 0.000 0.298 254 A C 1.297 178.958 177.584 0.128 0.000 1.075 254 A CA 0.429 52.578 52.037 0.187 0.000 0.714 254 A CB 1.071 20.190 19.000 0.198 0.000 1.299 254 A HN 0.545 nan 8.150 nan 0.000 0.407 255 S N 0.714 116.493 115.700 0.131 0.000 2.400 255 S HA -0.017 4.492 4.470 0.065 0.000 0.232 255 S C 0.486 175.133 174.600 0.079 0.000 1.025 255 S CA 1.468 59.723 58.200 0.091 0.000 0.993 255 S CB -0.565 62.681 63.200 0.077 0.000 0.808 255 S HN 0.568 nan 8.310 nan 0.000 0.478 256 I N 2.090 122.720 120.570 0.101 0.000 2.439 256 I HA 0.327 4.536 4.170 0.065 0.000 0.285 256 I C 0.049 176.257 176.117 0.151 0.000 1.021 256 I CA -0.568 60.788 61.300 0.093 0.000 1.091 256 I CB 2.198 40.225 38.000 0.045 0.000 1.242 256 I HN 0.206 nan 8.210 nan 0.000 0.439 257 S N 4.275 120.028 115.700 0.088 0.000 2.617 257 S HA 0.151 4.660 4.470 0.065 0.000 0.269 257 S C 1.083 175.698 174.600 0.024 0.000 1.292 257 S CA -0.365 57.841 58.200 0.010 0.000 1.010 257 S CB 1.281 64.517 63.200 0.060 0.000 0.944 257 S HN 0.768 nan 8.310 nan 0.000 0.536 258 Q N 0.924 120.599 119.800 -0.209 0.000 2.226 258 Q HA -0.113 4.266 4.340 0.065 0.000 0.204 258 Q C 1.174 176.992 176.000 -0.303 0.000 0.975 258 Q CA 1.616 57.272 55.803 -0.245 0.000 0.866 258 Q CB -0.694 27.748 28.738 -0.494 0.000 0.915 258 Q HN 0.761 nan 8.270 nan 0.000 0.440 259 F N 1.575 121.523 119.950 -0.003 0.000 2.128 259 F HA -0.031 4.529 4.527 0.056 0.000 0.295 259 F C 2.422 178.258 175.800 0.059 0.000 1.100 259 F CA 1.233 59.246 58.000 0.020 0.000 1.260 259 F CB -0.396 38.585 39.000 -0.033 0.000 1.009 259 F HN 0.071 nan 8.300 nan 0.000 0.476 260 E N 0.334 120.656 120.200 0.204 0.000 2.070 260 E HA -0.259 4.130 4.350 0.065 0.000 0.197 260 E C 2.216 178.863 176.600 0.079 0.000 1.004 260 E CA 1.364 57.836 56.400 0.121 0.000 0.805 260 E CB -0.445 29.311 29.700 0.094 0.000 0.744 260 E HN 0.243 nan 8.360 nan 0.000 0.451 261 L N 0.215 121.477 121.223 0.065 0.000 2.079 261 L HA -0.207 4.172 4.340 0.065 0.000 0.210 261 L C 2.287 179.173 176.870 0.027 0.000 1.081 261 L CA 1.915 56.769 54.840 0.022 0.000 0.752 261 L CB -0.381 41.684 42.059 0.011 0.000 0.896 261 L HN 0.184 nan 8.230 nan 0.000 0.433 262 H N -1.311 117.750 119.070 -0.016 0.000 2.363 262 H HA -0.047 4.546 4.556 0.061 0.000 0.301 262 H C 2.073 177.403 175.328 0.004 0.000 1.074 262 H CA 1.807 57.849 56.048 -0.010 0.000 1.354 262 H CB -0.028 29.746 29.762 0.020 0.000 1.397 262 H HN 0.296 nan 8.280 nan 0.000 0.516 263 L N -0.206 121.036 121.223 0.032 0.000 2.083 263 L HA -0.151 4.227 4.340 0.065 0.000 0.209 263 L C 2.684 179.527 176.870 -0.045 0.000 1.083 263 L CA 1.300 56.135 54.840 -0.009 0.000 0.752 263 L CB -0.388 41.705 42.059 0.057 0.000 0.899 263 L HN 0.254 nan 8.230 nan 0.000 0.433 264 R N -0.000 120.480 120.500 -0.033 0.000 2.073 264 R HA -0.163 4.215 4.340 0.065 0.000 0.234 264 R C 2.475 178.742 176.300 -0.056 0.000 1.134 264 R CA 1.447 57.529 56.100 -0.029 0.000 0.952 264 R CB -0.502 29.783 30.300 -0.026 0.000 0.850 264 R HN 0.379 nan 8.270 nan 0.000 0.433 265 A N 1.872 124.612 122.820 -0.133 0.000 1.851 265 A HA -0.188 4.171 4.320 0.065 0.000 0.216 265 A C 2.232 179.660 177.584 -0.260 0.000 1.195 265 A CA 1.856 53.759 52.037 -0.223 0.000 0.622 265 A CB -0.777 18.041 19.000 -0.305 0.000 0.831 265 A HN 0.481 nan 8.150 nan 0.000 0.444 266 I N -1.779 118.616 120.570 -0.291 0.000 2.454 266 I HA -0.133 4.076 4.170 0.065 0.000 0.254 266 I C 1.997 178.211 176.117 0.161 0.000 1.156 266 I CA 2.048 63.258 61.300 -0.150 0.000 1.433 266 I CB -0.845 37.023 38.000 -0.220 0.000 1.082 266 I HN 0.337 nan 8.210 nan 0.000 0.432 267 T N -3.393 111.218 114.554 0.094 0.000 3.107 267 T HA 0.070 4.459 4.350 0.065 0.000 0.249 267 T C 0.830 175.609 174.700 0.131 0.000 1.096 267 T CA 0.384 62.548 62.100 0.108 0.000 1.012 267 T CB -0.272 68.627 68.868 0.053 0.000 0.977 267 T HN 0.494 nan 8.240 nan 0.000 0.527 268 D N 0.274 120.800 120.400 0.209 0.000 2.947 268 D HA -0.120 4.559 4.640 0.065 0.000 0.224 268 D C -0.248 176.107 176.300 0.091 0.000 1.132 268 D CA 0.234 54.359 54.000 0.209 0.000 0.801 268 D CB -1.790 39.090 40.800 0.134 0.000 1.097 268 D HN 0.519 nan 8.370 nan 0.000 0.431 269 L N -0.315 120.940 121.223 0.053 0.000 2.469 269 L HA 0.508 4.887 4.340 0.065 0.000 0.253 269 L C -1.434 175.444 176.870 0.013 0.000 1.143 269 L CA -1.690 53.166 54.840 0.026 0.000 0.804 269 L CB 0.063 42.131 42.059 0.016 0.000 1.214 269 L HN -0.128 nan 8.230 nan 0.000 0.476 270 P HA 0.053 nan 4.420 nan 0.000 0.269 270 P C -0.677 176.612 177.300 -0.019 0.000 1.209 270 P CA -0.068 63.031 63.100 -0.003 0.000 0.776 270 P CB 0.528 32.228 31.700 -0.001 0.000 0.876 271 L N 4.532 125.736 121.223 -0.032 0.000 2.594 271 L HA 0.371 4.750 4.340 0.065 0.000 0.245 271 L C -2.157 174.674 176.870 -0.065 0.000 1.460 271 L CA -1.745 53.059 54.840 -0.061 0.000 0.865 271 L CB 0.169 42.178 42.059 -0.083 0.000 1.131 271 L HN 0.258 nan 8.230 nan 0.000 0.506 272 P HA 0.236 nan 4.420 nan 0.000 0.276 272 P C -0.640 176.617 177.300 -0.072 0.000 1.261 272 P CA -0.602 62.472 63.100 -0.044 0.000 0.800 272 P CB 0.607 32.294 31.700 -0.022 0.000 1.066 273 Q N 1.671 121.436 119.800 -0.060 0.000 2.271 273 Q HA 0.195 4.574 4.340 0.065 0.000 0.273 273 Q C -2.103 173.859 176.000 -0.062 0.000 1.051 273 Q CA -1.473 54.285 55.803 -0.075 0.000 0.901 273 Q CB -0.768 27.956 28.738 -0.022 0.000 1.174 273 Q HN 0.232 nan 8.270 nan 0.000 0.385 274 P HA -0.015 nan 4.420 nan 0.000 0.267 274 P C -1.003 176.330 177.300 0.054 0.000 1.200 274 P CA -0.115 62.966 63.100 -0.031 0.000 0.772 274 P CB 0.591 32.263 31.700 -0.047 0.000 0.855 275 V N 3.780 123.748 119.914 0.091 0.000 2.407 275 V HA 0.184 4.343 4.120 0.065 0.000 0.278 275 V C 0.258 176.452 176.094 0.166 0.000 1.037 275 V CA -0.329 62.037 62.300 0.110 0.000 0.900 275 V CB 1.538 33.411 31.823 0.085 0.000 0.983 275 V HN 0.221 nan 8.190 nan 0.000 0.459 276 V N 5.694 125.721 119.914 0.189 0.000 2.378 276 V HA 0.422 4.581 4.120 0.065 0.000 0.288 276 V C 0.415 176.609 176.094 0.166 0.000 1.016 276 V CA -0.511 61.930 62.300 0.235 0.000 0.840 276 V CB 1.516 33.545 31.823 0.344 0.000 0.994 276 V HN 0.859 nan 8.190 nan 0.000 0.431 277 N N 3.221 122.008 118.700 0.145 0.000 2.414 277 N HA 0.147 4.926 4.740 0.065 0.000 0.177 277 N C 0.271 175.841 175.510 0.100 0.000 1.062 277 N CA 0.343 53.459 53.050 0.111 0.000 0.890 277 N CB 0.617 39.159 38.487 0.093 0.000 1.070 277 N HN 0.726 nan 8.380 nan 0.000 0.454 278 N N -0.110 118.648 118.700 0.096 0.000 2.966 278 N HA 0.478 5.257 4.740 0.065 0.000 0.314 278 N C -2.847 172.666 175.510 0.005 0.000 1.397 278 N CA -1.343 51.747 53.050 0.065 0.000 0.776 278 N CB 1.855 40.374 38.487 0.055 0.000 1.576 278 N HN -0.124 nan 8.380 nan 0.000 0.592 279 P HA 0.378 nan 4.420 nan 0.000 0.283 279 P C -1.271 175.923 177.300 -0.176 0.000 1.271 279 P CA -0.374 62.592 63.100 -0.223 0.000 0.841 279 P CB 1.293 32.875 31.700 -0.196 0.000 1.122 280 S N -0.716 114.798 115.700 -0.310 0.000 2.607 280 S HA 0.646 5.155 4.470 0.065 0.000 0.273 280 S C -0.943 173.552 174.600 -0.175 0.000 1.148 280 S CA -0.708 57.401 58.200 -0.152 0.000 0.833 280 S CB 1.361 64.560 63.200 -0.001 0.000 1.130 280 S HN 0.214 nan 8.310 nan 0.000 0.470 281 V N 2.261 122.173 119.914 -0.003 0.000 2.638 281 V HA 0.585 4.744 4.120 0.065 0.000 0.306 281 V C -0.660 175.514 176.094 0.133 0.000 1.052 281 V CA -0.515 61.814 62.300 0.049 0.000 0.885 281 V CB 1.863 33.742 31.823 0.093 0.000 0.999 281 V HN 0.962 nan 8.190 nan 0.000 0.424 282 M N 5.617 125.310 119.600 0.155 0.000 2.383 282 M HA 0.703 5.222 4.480 0.065 0.000 0.325 282 M C -1.991 174.414 176.300 0.174 0.000 1.092 282 M CA -0.562 54.858 55.300 0.200 0.000 0.961 282 M CB 1.672 34.402 32.600 0.216 0.000 1.672 282 M HN 0.591 nan 8.290 nan 0.000 0.438 283 I N 4.313 124.988 120.570 0.174 0.000 2.389 283 I HA 0.325 4.533 4.170 0.065 0.000 0.288 283 I C -0.410 175.804 176.117 0.162 0.000 0.999 283 I CA -0.475 60.910 61.300 0.142 0.000 1.129 283 I CB 1.658 39.704 38.000 0.078 0.000 1.288 283 I HN 0.614 nan 8.210 nan 0.000 0.444 284 N N 6.283 125.075 118.700 0.154 0.000 2.488 284 N HA 0.426 5.205 4.740 0.065 0.000 0.274 284 N C -1.006 174.615 175.510 0.186 0.000 1.111 284 N CA -0.190 52.951 53.050 0.151 0.000 0.974 284 N CB 0.948 39.482 38.487 0.079 0.000 1.089 284 N HN 0.418 nan 8.380 nan 0.000 0.465 285 L N 4.036 125.334 121.223 0.124 0.000 2.272 285 L HA 0.481 4.860 4.340 0.065 0.000 0.284 285 L C -0.414 176.538 176.870 0.137 0.000 1.045 285 L CA -0.677 54.264 54.840 0.168 0.000 0.842 285 L CB 0.203 42.295 42.059 0.055 0.000 1.224 285 L HN 0.303 nan 8.230 nan 0.000 0.430 286 I N 2.474 123.160 120.570 0.193 0.000 2.336 286 I HA 0.399 4.607 4.170 0.065 0.000 0.292 286 I C 1.354 177.551 176.117 0.134 0.000 0.991 286 I CA -0.012 61.347 61.300 0.099 0.000 1.227 286 I CB 1.548 39.555 38.000 0.012 0.000 1.366 286 I HN 0.736 nan 8.210 nan 0.000 0.466 287 G N 3.996 112.860 108.800 0.106 0.000 2.256 287 G HA2 -0.290 3.709 3.960 0.065 0.000 0.279 287 G HA3 -0.290 3.709 3.960 0.065 0.000 0.279 287 G C 0.221 175.228 174.900 0.178 0.000 0.998 287 G CA 0.762 45.933 45.100 0.117 0.000 0.720 287 G HN 0.648 nan 8.290 nan 0.000 0.521 288 S N -0.056 115.799 115.700 0.257 0.000 2.593 288 S HA 0.615 5.124 4.470 0.065 0.000 0.297 288 S C -0.198 174.620 174.600 0.362 0.000 1.112 288 S CA -1.023 57.364 58.200 0.311 0.000 1.043 288 S CB 2.200 65.645 63.200 0.408 0.000 1.054 288 S HN 0.262 nan 8.310 nan 0.000 0.516 289 D N 0.647 121.191 120.400 0.241 0.000 2.411 289 D HA 0.190 4.868 4.640 0.065 0.000 0.251 289 D C -0.199 176.074 176.300 -0.044 0.000 1.201 289 D CA -0.302 53.780 54.000 0.137 0.000 0.996 289 D CB 1.263 42.056 40.800 -0.011 0.000 1.101 289 D HN 0.310 nan 8.370 nan 0.000 0.504 290 V N 1.571 121.171 119.914 -0.522 0.000 2.530 290 V HA 0.119 4.278 4.120 0.065 0.000 0.282 290 V C -0.434 174.963 176.094 -1.161 0.000 1.048 290 V CA -0.238 61.479 62.300 -0.973 0.000 0.997 290 V CB 0.956 31.808 31.823 -1.619 0.000 0.987 290 V HN 0.428 nan 8.190 nan 0.000 0.477 291 N N 5.407 122.922 118.700 -1.975 0.000 2.564 291 N HA 0.333 5.112 4.740 0.065 0.000 0.248 291 N C -0.091 174.631 175.510 -1.314 0.000 0.986 291 N CA -0.408 51.627 53.050 -1.692 0.000 0.921 291 N CB 0.740 38.176 38.487 -1.751 0.000 1.136 291 N HN 0.631 nan 8.380 nan 0.000 0.509 292 Y N 0.814 120.744 120.300 -0.617 0.000 2.569 292 Y HA -0.094 4.490 4.550 0.058 0.000 0.293 292 Y C 1.363 177.107 175.900 -0.259 0.000 1.144 292 Y CA 0.717 58.612 58.100 -0.342 0.000 1.321 292 Y CB 0.062 38.370 38.460 -0.253 0.000 0.982 292 Y HN 0.567 nan 8.280 nan 0.000 0.558 293 D N -1.443 118.811 120.400 -0.243 0.000 2.264 293 D HA -0.172 4.507 4.640 0.065 0.000 0.208 293 D C 1.698 177.984 176.300 -0.022 0.000 0.966 293 D CA 0.697 54.614 54.000 -0.139 0.000 0.864 293 D CB -0.290 40.401 40.800 -0.181 0.000 0.933 293 D HN 0.342 nan 8.370 nan 0.000 0.499 294 W N 0.263 121.532 121.300 -0.051 0.000 2.331 294 W HA -0.110 4.586 4.660 0.061 0.000 0.291 294 W C 1.499 177.994 176.519 -0.040 0.000 1.214 294 W CA 0.193 57.502 57.345 -0.059 0.000 1.228 294 W CB -0.809 28.600 29.460 -0.085 0.000 1.135 294 W HN 0.072 nan 8.180 nan 0.000 0.537 295 L N 0.478 121.819 121.223 0.198 0.000 2.610 295 L HA -0.045 4.334 4.340 0.065 0.000 0.232 295 L C 1.928 178.826 176.870 0.046 0.000 1.149 295 L CA 1.049 55.953 54.840 0.106 0.000 0.872 295 L CB -1.131 40.992 42.059 0.106 0.000 0.992 295 L HN -0.100 nan 8.230 nan 0.000 0.447 296 K N -0.708 119.720 120.400 0.047 0.000 2.288 296 K HA 0.040 4.399 4.320 0.065 0.000 0.201 296 K C 0.343 176.949 176.600 0.010 0.000 1.048 296 K CA 0.508 56.806 56.287 0.017 0.000 0.956 296 K CB 0.078 32.587 32.500 0.015 0.000 0.746 296 K HN 0.203 nan 8.250 nan 0.000 0.461 297 L N 2.581 123.815 121.223 0.019 0.000 2.270 297 L HA 0.172 4.550 4.340 0.065 0.000 0.286 297 L C -1.653 175.199 176.870 -0.030 0.000 1.059 297 L CA -1.764 53.075 54.840 -0.001 0.000 0.839 297 L CB 0.859 42.924 42.059 0.009 0.000 1.221 297 L HN -0.075 nan 8.230 nan 0.000 0.431 298 P HA -0.212 nan 4.420 nan 0.000 0.220 298 P C 1.106 178.343 177.300 -0.105 0.000 1.142 298 P CA 1.383 64.447 63.100 -0.060 0.000 0.801 298 P CB 0.204 31.881 31.700 -0.037 0.000 0.764 299 L N -2.085 119.080 121.223 -0.096 0.000 2.585 299 L HA 0.106 4.485 4.340 0.065 0.000 0.226 299 L C 0.782 177.536 176.870 -0.194 0.000 1.113 299 L CA -0.218 54.552 54.840 -0.117 0.000 0.876 299 L CB 0.021 42.055 42.059 -0.043 0.000 1.072 299 L HN -0.266 nan 8.230 nan 0.000 0.468 300 V N 0.700 120.510 119.914 -0.174 0.000 2.555 300 V HA 0.053 4.211 4.120 0.065 0.000 0.286 300 V C -0.049 175.878 176.094 -0.278 0.000 1.044 300 V CA -0.177 62.044 62.300 -0.131 0.000 1.026 300 V CB 0.494 32.298 31.823 -0.032 0.000 0.981 300 V HN 0.180 nan 8.190 nan 0.000 0.480 301 H N 5.001 124.113 119.070 0.070 0.000 2.718 301 H HA 0.314 4.924 4.556 0.091 0.000 0.295 301 H C -0.301 175.028 175.328 0.003 0.000 1.051 301 H CA -0.797 55.282 56.048 0.051 0.000 1.260 301 H CB 1.748 31.607 29.762 0.161 0.000 1.403 301 H HN 0.495 nan 8.280 nan 0.000 0.488 302 L N 4.403 125.621 121.223 -0.009 0.000 2.397 302 L HA 0.149 4.528 4.340 0.065 0.000 0.271 302 L C -0.210 176.452 176.870 -0.345 0.000 1.148 302 L CA 0.087 54.892 54.840 -0.058 0.000 0.825 302 L CB 0.289 42.379 42.059 0.052 0.000 1.117 302 L HN 0.547 nan 8.230 nan 0.000 0.456 303 H N 5.669 124.643 119.070 -0.160 0.000 2.761 303 H HA 0.095 4.656 4.556 0.008 0.000 0.263 303 H C -1.426 173.788 175.328 -0.190 0.000 1.292 303 H CA -0.409 55.479 56.048 -0.268 0.000 1.540 303 H CB 0.585 29.850 29.762 -0.829 0.000 1.569 303 H HN 0.719 nan 8.280 nan 0.000 0.510 304 W N 3.881 125.117 121.300 -0.107 0.000 2.331 304 W HA 0.060 4.752 4.660 0.054 0.000 0.306 304 W C -0.633 175.950 176.519 0.107 0.000 1.162 304 W CA -0.439 56.849 57.345 -0.096 0.000 1.232 304 W CB 0.718 30.154 29.460 -0.041 0.000 1.235 304 W HN 0.568 nan 8.180 nan 0.000 0.479 305 Y N 2.589 122.556 120.300 -0.555 0.000 2.529 305 Y HA -0.055 4.527 4.550 0.053 0.000 0.290 305 Y C 1.020 176.728 175.900 -0.319 0.000 1.177 305 Y CA 0.036 57.914 58.100 -0.370 0.000 1.305 305 Y CB -0.792 37.457 38.460 -0.351 0.000 1.047 305 Y HN 0.472 nan 8.280 nan 0.000 0.522 306 D N -0.005 120.227 120.400 -0.280 0.000 2.723 306 D HA -0.206 4.473 4.640 0.065 0.000 0.236 306 D C -0.166 176.138 176.300 0.008 0.000 1.138 306 D CA 0.821 54.857 54.000 0.060 0.000 0.676 306 D CB -0.749 40.138 40.800 0.145 0.000 1.069 306 D HN 0.343 nan 8.370 nan 0.000 0.430 307 K N 0.076 120.405 120.400 -0.119 0.000 2.267 307 K HA 0.462 4.821 4.320 0.065 0.000 0.236 307 K C 0.253 176.875 176.600 0.036 0.000 1.030 307 K CA -0.853 55.411 56.287 -0.037 0.000 0.930 307 K CB 0.946 33.410 32.500 -0.060 0.000 1.182 307 K HN 0.068 nan 8.250 nan 0.000 0.474 308 E N 1.191 121.416 120.200 0.042 0.000 2.194 308 E HA 0.099 4.488 4.350 0.065 0.000 0.284 308 E C -0.902 175.741 176.600 0.071 0.000 1.035 308 E CA -0.462 55.982 56.400 0.073 0.000 0.836 308 E CB 0.870 30.603 29.700 0.054 0.000 1.070 308 E HN 0.174 nan 8.360 nan 0.000 0.401 309 V N 5.881 125.868 119.914 0.121 0.000 2.599 309 V HA 0.101 4.259 4.120 0.065 0.000 0.300 309 V C 0.476 176.623 176.094 0.089 0.000 1.034 309 V CA 0.818 63.193 62.300 0.124 0.000 1.115 309 V CB 0.427 32.368 31.823 0.196 0.000 0.934 309 V HN 0.736 nan 8.190 nan 0.000 0.485 310 R N 4.847 125.392 120.500 0.074 0.000 2.707 310 R HA 0.429 4.808 4.340 0.065 0.000 0.272 310 R C -2.866 173.473 176.300 0.064 0.000 1.011 310 R CA -1.835 54.302 56.100 0.062 0.000 0.893 310 R CB 2.577 32.906 30.300 0.048 0.000 1.233 310 R HN 0.363 nan 8.270 nan 0.000 0.464 311 P HA 0.034 nan 4.420 nan 0.000 0.268 311 P C 0.478 177.808 177.300 0.050 0.000 1.205 311 P CA 0.552 63.685 63.100 0.054 0.000 0.771 311 P CB 0.611 32.338 31.700 0.045 0.000 0.858 312 G N 1.588 110.416 108.800 0.046 0.000 2.166 312 G HA2 -0.305 3.694 3.960 0.065 0.000 0.260 312 G HA3 -0.305 3.694 3.960 0.065 0.000 0.260 312 G C 0.323 175.259 174.900 0.061 0.000 0.986 312 G CA 0.171 45.298 45.100 0.045 0.000 0.683 312 G HN 0.776 nan 8.290 nan 0.000 0.527 313 R N 0.350 120.884 120.500 0.056 0.000 2.474 313 R HA 0.500 4.879 4.340 0.065 0.000 0.295 313 R C -0.040 176.286 176.300 0.043 0.000 0.980 313 R CA -0.803 55.325 56.100 0.048 0.000 0.934 313 R CB 0.485 30.806 30.300 0.035 0.000 1.101 313 R HN 0.162 nan 8.270 nan 0.000 0.469 314 K N 3.787 124.221 120.400 0.057 0.000 2.262 314 K HA 0.096 4.455 4.320 0.065 0.000 0.288 314 K C 0.859 177.498 176.600 0.065 0.000 1.090 314 K CA -0.265 56.076 56.287 0.091 0.000 0.918 314 K CB 1.118 33.728 32.500 0.183 0.000 1.139 314 K HN 0.493 nan 8.250 nan 0.000 0.462 315 V N -0.458 119.341 119.914 -0.193 0.000 3.660 315 V HA 0.371 4.529 4.120 0.065 0.000 0.276 315 V C 0.711 175.997 176.094 -1.347 0.000 1.317 315 V CA 0.358 62.292 62.300 -0.610 0.000 1.097 315 V CB 0.025 31.484 31.823 -0.607 0.000 0.863 315 V HN 0.782 nan 8.190 nan 0.000 0.438 316 G N -0.079 107.957 108.800 -1.273 0.000 2.317 316 G HA2 0.497 4.496 3.960 0.065 0.000 0.293 316 G HA3 0.497 4.496 3.960 0.065 0.000 0.293 316 G C -1.377 173.229 174.900 -0.490 0.000 1.287 316 G CA -0.142 44.044 45.100 -1.523 0.000 0.850 316 G HN 1.052 nan 8.290 nan 0.000 0.515 317 H N -1.689 117.258 119.070 -0.205 0.000 3.014 317 H HA 0.675 5.262 4.556 0.053 0.000 0.337 317 H C -1.806 173.577 175.328 0.091 0.000 1.320 317 H CA -1.030 55.035 56.048 0.029 0.000 1.128 317 H CB 1.320 31.199 29.762 0.195 0.000 1.862 317 H HN 0.631 nan 8.280 nan 0.000 0.536 318 L N 2.186 123.517 121.223 0.179 0.000 2.356 318 L HA 0.392 4.771 4.340 0.065 0.000 0.277 318 L C -0.702 176.336 176.870 0.279 0.000 0.996 318 L CA -0.884 54.028 54.840 0.121 0.000 0.822 318 L CB 1.720 43.731 42.059 -0.079 0.000 1.256 318 L HN 0.445 nan 8.230 nan 0.000 0.413 319 N N 3.441 122.371 118.700 0.383 0.000 2.399 319 N HA 0.769 5.547 4.740 0.065 0.000 0.295 319 N C -1.101 174.616 175.510 0.346 0.000 1.048 319 N CA -0.381 52.903 53.050 0.389 0.000 0.886 319 N CB 2.479 41.219 38.487 0.421 0.000 1.185 319 N HN 0.358 nan 8.380 nan 0.000 0.487 320 L N 0.534 121.910 121.223 0.255 0.000 2.438 320 L HA 0.565 4.944 4.340 0.065 0.000 0.270 320 L C -0.032 176.927 176.870 0.149 0.000 0.972 320 L CA -0.335 54.617 54.840 0.187 0.000 0.831 320 L CB 2.220 44.327 42.059 0.081 0.000 1.273 320 L HN 0.507 nan 8.230 nan 0.000 0.405 321 T N 0.798 115.446 114.554 0.156 0.000 2.932 321 T HA 0.749 5.137 4.350 0.065 0.000 0.318 321 T C -2.134 172.609 174.700 0.071 0.000 1.265 321 T CA -0.335 61.825 62.100 0.100 0.000 1.036 321 T CB 1.689 70.643 68.868 0.142 0.000 1.209 321 T HN 0.735 nan 8.240 nan 0.000 0.484 322 D N 0.175 120.589 120.400 0.023 0.000 2.912 322 D HA 0.280 4.959 4.640 0.065 0.000 0.263 322 D C 0.881 177.179 176.300 -0.004 0.000 1.152 322 D CA 0.206 54.213 54.000 0.012 0.000 0.728 322 D CB 0.691 41.480 40.800 -0.018 0.000 1.337 322 D HN 0.433 nan 8.370 nan 0.000 0.435 323 S N 0.744 116.451 115.700 0.011 0.000 2.436 323 S HA 0.031 4.540 4.470 0.065 0.000 0.228 323 S C 0.669 175.268 174.600 -0.002 0.000 1.014 323 S CA 0.358 58.568 58.200 0.017 0.000 0.950 323 S CB 0.016 63.233 63.200 0.028 0.000 0.784 323 S HN 0.471 nan 8.310 nan 0.000 0.504 324 D N 2.764 123.149 120.400 -0.025 0.000 2.441 324 D HA 0.210 4.889 4.640 0.065 0.000 0.221 324 D C 1.147 177.388 176.300 -0.098 0.000 1.156 324 D CA 0.216 54.192 54.000 -0.040 0.000 0.896 324 D CB 1.421 42.202 40.800 -0.032 0.000 1.028 324 D HN 0.438 nan 8.370 nan 0.000 0.509 325 T N -0.183 114.305 114.554 -0.110 0.000 2.737 325 T HA -0.244 4.145 4.350 0.065 0.000 0.269 325 T C 1.922 176.475 174.700 -0.245 0.000 1.040 325 T CA 1.660 63.613 62.100 -0.244 0.000 1.142 325 T CB -0.179 68.620 68.868 -0.115 0.000 0.861 325 T HN 0.302 nan 8.240 nan 0.000 0.456 326 S N 2.238 117.864 115.700 -0.123 0.000 2.359 326 S HA -0.131 4.378 4.470 0.065 0.000 0.224 326 S C 2.182 176.718 174.600 -0.107 0.000 1.035 326 S CA 0.844 58.988 58.200 -0.094 0.000 1.018 326 S CB -0.556 62.615 63.200 -0.049 0.000 0.876 326 S HN 0.468 nan 8.310 nan 0.000 0.448 327 R N 0.323 120.766 120.500 -0.096 0.000 2.103 327 R HA -0.045 4.334 4.340 0.065 0.000 0.242 327 R C 2.267 178.497 176.300 -0.118 0.000 1.142 327 R CA 1.293 57.343 56.100 -0.084 0.000 0.960 327 R CB -0.717 29.543 30.300 -0.066 0.000 0.858 327 R HN 0.298 nan 8.270 nan 0.000 0.439 328 L N 0.606 121.716 121.223 -0.190 0.000 1.956 328 L HA -0.231 4.148 4.340 0.065 0.000 0.216 328 L C 2.648 179.371 176.870 -0.244 0.000 1.073 328 L CA 2.574 57.253 54.840 -0.268 0.000 0.762 328 L CB -1.319 40.437 42.059 -0.505 0.000 0.889 328 L HN 0.359 nan 8.230 nan 0.000 0.433 329 T N -3.015 111.368 114.554 -0.285 0.000 2.759 329 T HA -0.180 4.209 4.350 0.065 0.000 0.269 329 T C 1.837 176.492 174.700 -0.075 0.000 1.042 329 T CA 1.208 63.211 62.100 -0.162 0.000 1.140 329 T CB -0.870 67.920 68.868 -0.130 0.000 0.864 329 T HN 0.327 nan 8.240 nan 0.000 0.455 330 A N 1.348 124.125 122.820 -0.072 0.000 2.070 330 A HA 0.005 4.363 4.320 0.065 0.000 0.220 330 A C 2.530 180.096 177.584 -0.030 0.000 1.159 330 A CA 1.834 53.848 52.037 -0.039 0.000 0.656 330 A CB -1.178 17.800 19.000 -0.037 0.000 0.800 330 A HN 0.599 nan 8.150 nan 0.000 0.453 331 T N 0.123 114.649 114.554 -0.046 0.000 2.851 331 T HA 0.033 4.422 4.350 0.065 0.000 0.262 331 T C 1.810 176.500 174.700 -0.017 0.000 1.043 331 T CA 1.090 63.171 62.100 -0.032 0.000 1.140 331 T CB -0.304 68.537 68.868 -0.045 0.000 0.872 331 T HN 0.354 nan 8.240 nan 0.000 0.446 332 L N 0.746 121.955 121.223 -0.023 0.000 2.012 332 L HA -0.152 4.227 4.340 0.065 0.000 0.210 332 L C 2.781 179.664 176.870 0.020 0.000 1.073 332 L CA 1.461 56.304 54.840 0.004 0.000 0.748 332 L CB -0.489 41.579 42.059 0.014 0.000 0.891 332 L HN 0.224 nan 8.230 nan 0.000 0.431 333 E N 0.224 120.433 120.200 0.016 0.000 2.049 333 E HA -0.268 4.121 4.350 0.065 0.000 0.198 333 E C 2.131 178.749 176.600 0.030 0.000 1.007 333 E CA 1.632 58.048 56.400 0.026 0.000 0.809 333 E CB -0.246 29.465 29.700 0.017 0.000 0.749 333 E HN 0.429 nan 8.360 nan 0.000 0.450 334 A N -0.306 122.527 122.820 0.022 0.000 2.194 334 A HA -0.162 4.196 4.320 0.065 0.000 0.220 334 A C 2.021 179.632 177.584 0.044 0.000 1.162 334 A CA 1.151 53.204 52.037 0.027 0.000 0.674 334 A CB -0.441 18.570 19.000 0.017 0.000 0.789 334 A HN 0.307 nan 8.150 nan 0.000 0.470 335 L N -1.639 119.608 121.223 0.041 0.000 2.357 335 L HA 0.105 4.484 4.340 0.065 0.000 0.211 335 L C 2.161 179.065 176.870 0.056 0.000 1.075 335 L CA 0.216 55.085 54.840 0.048 0.000 0.830 335 L CB -0.207 41.850 42.059 -0.004 0.000 0.996 335 L HN 0.302 nan 8.230 nan 0.000 0.467 336 I N 0.913 121.517 120.570 0.056 0.000 2.113 336 I HA -0.299 3.910 4.170 0.065 0.000 0.242 336 I C -0.504 175.660 176.117 0.078 0.000 1.057 336 I CA 1.965 63.309 61.300 0.073 0.000 1.314 336 I CB -1.284 36.759 38.000 0.072 0.000 1.022 336 I HN 0.242 nan 8.210 nan 0.000 0.408 337 P HA -0.102 nan 4.420 nan 0.000 0.223 337 P C 1.735 179.078 177.300 0.073 0.000 1.151 337 P CA 1.401 64.539 63.100 0.063 0.000 0.787 337 P CB -0.081 31.647 31.700 0.046 0.000 0.788 338 L N -2.026 119.260 121.223 0.105 0.000 2.418 338 L HA 0.073 4.451 4.340 0.065 0.000 0.218 338 L C 1.152 178.173 176.870 0.253 0.000 1.125 338 L CA 0.416 55.357 54.840 0.169 0.000 0.835 338 L CB -0.445 41.785 42.059 0.286 0.000 0.953 338 L HN -0.049 nan 8.230 nan 0.000 0.454 339 L N -0.469 120.836 121.223 0.137 0.000 2.334 339 L HA 0.458 4.836 4.340 0.065 0.000 0.270 339 L C -2.268 174.665 176.870 0.105 0.000 1.018 339 L CA -2.150 52.703 54.840 0.021 0.000 0.811 339 L CB 0.713 42.599 42.059 -0.288 0.000 1.271 339 L HN -0.266 nan 8.230 nan 0.000 0.443 340 P HA 0.125 nan 4.420 nan 0.000 0.271 340 P C -2.190 175.307 177.300 0.329 0.000 1.218 340 P CA -1.373 61.886 63.100 0.265 0.000 0.780 340 P CB 0.014 31.892 31.700 0.297 0.000 0.901 341 P HA -0.276 nan 4.420 nan 0.000 0.219 341 P C 1.087 178.475 177.300 0.146 0.000 1.161 341 P CA 1.872 65.063 63.100 0.151 0.000 0.909 341 P CB -0.327 31.430 31.700 0.096 0.000 0.793 342 E N -1.485 118.774 120.200 0.098 0.000 2.301 342 E HA -0.229 4.159 4.350 0.065 0.000 0.202 342 E C 1.865 178.405 176.600 -0.099 0.000 1.017 342 E CA 1.336 57.715 56.400 -0.034 0.000 0.831 342 E CB -1.376 28.241 29.700 -0.139 0.000 0.742 342 E HN 0.480 nan 8.360 nan 0.000 0.491 343 Y N 0.268 120.597 120.300 0.048 0.000 2.420 343 Y HA 0.130 4.719 4.550 0.064 0.000 0.292 343 Y C 2.477 178.411 175.900 0.058 0.000 1.119 343 Y CA 0.525 58.653 58.100 0.047 0.000 1.229 343 Y CB -0.371 38.116 38.460 0.045 0.000 1.026 343 Y HN 0.098 nan 8.280 nan 0.000 0.554 344 A N 0.294 123.245 122.820 0.217 0.000 1.927 344 A HA -0.298 4.061 4.320 0.065 0.000 0.220 344 A C 2.389 180.056 177.584 0.138 0.000 1.185 344 A CA 2.488 54.619 52.037 0.157 0.000 0.639 344 A CB -1.147 17.925 19.000 0.121 0.000 0.820 344 A HN 0.514 nan 8.150 nan 0.000 0.451 345 S N -0.196 115.570 115.700 0.109 0.000 2.353 345 S HA -0.065 4.444 4.470 0.065 0.000 0.222 345 S C 2.102 176.799 174.600 0.162 0.000 1.035 345 S CA 1.315 59.578 58.200 0.105 0.000 1.025 345 S CB -1.463 61.768 63.200 0.050 0.000 0.902 345 S HN 0.788 nan 8.310 nan 0.000 0.440 346 G N 1.940 110.823 108.800 0.139 0.000 2.459 346 G HA2 -0.170 3.829 3.960 0.065 0.000 0.217 346 G HA3 -0.170 3.829 3.960 0.065 0.000 0.217 346 G C 1.472 176.568 174.900 0.326 0.000 1.183 346 G CA 1.178 46.402 45.100 0.206 0.000 0.776 346 G HN 0.445 nan 8.290 nan 0.000 0.552 347 V N 1.292 121.349 119.914 0.239 0.000 2.231 347 V HA -0.250 3.909 4.120 0.065 0.000 0.248 347 V C 2.826 179.034 176.094 0.189 0.000 1.054 347 V CA 2.071 64.493 62.300 0.202 0.000 1.015 347 V CB -0.564 31.349 31.823 0.150 0.000 0.638 347 V HN 0.400 nan 8.190 nan 0.000 0.444 348 I N -1.194 119.482 120.570 0.177 0.000 2.208 348 I HA -0.296 3.913 4.170 0.065 0.000 0.245 348 I C 2.273 178.488 176.117 0.162 0.000 1.097 348 I CA 2.250 63.636 61.300 0.144 0.000 1.363 348 I CB -0.452 37.623 38.000 0.125 0.000 1.051 348 I HN 0.544 nan 8.210 nan 0.000 0.413 349 W N 1.770 123.104 121.300 0.057 0.000 2.335 349 W HA -0.304 4.393 4.660 0.061 0.000 0.311 349 W C 2.563 179.114 176.519 0.053 0.000 1.213 349 W CA 2.176 59.550 57.345 0.049 0.000 1.274 349 W CB -0.416 29.072 29.460 0.047 0.000 1.148 349 W HN 0.126 nan 8.180 nan 0.000 0.498 350 A N 0.181 123.022 122.820 0.035 0.000 1.865 350 A HA -0.325 4.034 4.320 0.065 0.000 0.217 350 A C 1.963 179.470 177.584 -0.129 0.000 1.191 350 A CA 2.225 54.150 52.037 -0.188 0.000 0.623 350 A CB -1.334 17.744 19.000 0.131 0.000 0.826 350 A HN 0.532 nan 8.150 nan 0.000 0.444 351 Q N -0.174 119.653 119.800 0.045 0.000 2.133 351 Q HA -0.221 4.158 4.340 0.065 0.000 0.208 351 Q C 2.315 178.350 176.000 0.059 0.000 0.991 351 Q CA 2.376 58.254 55.803 0.123 0.000 0.867 351 Q CB -0.264 28.524 28.738 0.084 0.000 0.911 351 Q HN 0.825 nan 8.270 nan 0.000 0.417 352 S N -0.224 115.426 115.700 -0.083 0.000 2.440 352 S HA -0.166 4.343 4.470 0.065 0.000 0.240 352 S C 1.545 176.005 174.600 -0.232 0.000 1.014 352 S CA 1.025 59.143 58.200 -0.138 0.000 0.980 352 S CB -0.103 63.011 63.200 -0.142 0.000 0.775 352 S HN 0.219 nan 8.310 nan 0.000 0.499 353 K N -0.120 120.055 120.400 -0.375 0.000 2.365 353 K HA 0.162 4.521 4.320 0.065 0.000 0.197 353 K C 1.174 177.530 176.600 -0.407 0.000 1.042 353 K CA 0.552 56.553 56.287 -0.478 0.000 0.987 353 K CB -0.364 31.738 32.500 -0.664 0.000 0.779 353 K HN 0.559 nan 8.250 nan 0.000 0.484 354 F N 0.810 120.754 119.950 -0.009 0.000 2.446 354 F HA 0.131 4.695 4.527 0.062 0.000 0.292 354 F C 1.815 177.607 175.800 -0.014 0.000 1.096 354 F CA -0.008 58.021 58.000 0.049 0.000 1.438 354 F CB -0.614 38.411 39.000 0.042 0.000 1.107 354 F HN -0.070 nan 8.300 nan 0.000 0.546 355 G N 0.000 108.868 108.800 0.113 0.000 5.446 355 G HA2 0.000 3.999 3.960 0.065 0.000 0.244 355 G HA3 0.000 3.999 3.960 0.065 0.000 0.244 355 G CA 0.000 45.127 45.100 0.046 0.000 0.502 355 G HN 0.000 nan 8.290 nan 0.000 0.925