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 1ls3_1_A DATA FIRST_RESID -10 DATA SEQUENCE ALWSSHEQXX XMLAQPLKXX DSDAEVYDII KKESNRQRVG LELIASENFA DATA SEQUENCE SRAVLEALGS CLNNKYSEGY PGQRYYGGTE HIDELETLCQ KRALQAYGLC DATA SEQUENCE WVNVQPYSGS PANFAVYTAL VEHGXRIMGL DLPDGGHLTH GFMTKISASI DATA SEQUENCE FESMAYKVND TGYIDYDRLE ENARLFHPKL IIAGTSCYSR NLDYGRLRKI DATA SEQUENCE ADENGAYLMA DMAHISGLVV AGVVPSPFEH CHVVTTTTHK TLRGCRAGMI DATA SEQUENCE FYRRDXXXLY ESINSAVFPG LQGGPHNHAI AGVAVALKQA MTPEFKEYQR DATA SEQUENCE QVVANCRALS AALVELGYKI VTGGSDNHLI LVDLRSKGTD GGRAEKVLEA DATA SEQUENCE CSIACNKNTC PGDXKSALRP SGLRLGTPAL TSRGEKDFQX KXVAHFIHRG DATA SEQUENCE ILTVDDRATK EKLAEKQRAV RLRQESFAF 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 -10 A HA 0.000 nan 4.320 nan 0.000 0.244 -10 A C 0.000 177.516 177.584 -0.113 0.000 1.274 -10 A CA 0.000 51.972 52.037 -0.109 0.000 0.836 -10 A CB 0.000 18.906 19.000 -0.157 0.000 0.831 -9 L N 2.900 124.109 121.223 -0.024 0.000 2.771 -9 L HA -0.072 4.268 4.340 -0.000 0.000 0.278 -9 L C 0.525 177.424 176.870 0.048 0.000 1.175 -9 L CA 0.455 55.323 54.840 0.048 0.000 0.973 -9 L CB 0.149 42.233 42.059 0.043 0.000 1.286 -9 L HN 0.928 nan 8.230 nan 0.000 0.481 -8 W N 2.767 124.075 121.300 0.014 0.000 2.782 -8 W HA -0.168 4.492 4.660 -0.000 0.000 0.248 -8 W C 2.381 178.930 176.519 0.051 0.000 1.265 -8 W CA 0.900 58.256 57.345 0.019 0.000 1.316 -8 W CB -0.088 29.352 29.460 -0.034 0.000 1.140 -8 W HN 0.652 nan 8.180 nan 0.000 0.665 -7 S N -1.804 114.003 115.700 0.179 0.000 2.470 -7 S HA -0.047 4.423 4.470 -0.000 0.000 0.222 -7 S C 2.007 176.652 174.600 0.075 0.000 1.024 -7 S CA 1.153 59.428 58.200 0.125 0.000 0.931 -7 S CB -0.120 63.131 63.200 0.085 0.000 0.791 -7 S HN 0.057 nan 8.310 nan 0.000 0.513 -6 S N 0.570 116.294 115.700 0.040 0.000 2.377 -6 S HA -0.041 4.429 4.470 -0.000 0.000 0.223 -6 S C 1.720 176.309 174.600 -0.019 0.000 1.030 -6 S CA 0.787 58.984 58.200 -0.005 0.000 0.970 -6 S CB -0.553 62.628 63.200 -0.032 0.000 0.830 -6 S HN 0.679 nan 8.310 nan 0.000 0.473 -5 H N 1.709 120.700 119.070 -0.132 0.000 2.293 -5 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 -5 H C 2.402 177.698 175.328 -0.052 0.000 1.082 -5 H CA 2.200 58.141 56.048 -0.180 0.000 1.308 -5 H CB -0.333 29.161 29.762 -0.447 0.000 1.375 -5 H HN 0.508 nan 8.280 nan 0.000 0.495 -4 E N 1.022 121.374 120.200 0.254 0.000 2.153 -4 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 -4 E C 1.727 178.367 176.600 0.067 0.000 0.988 -4 E CA 1.433 57.961 56.400 0.213 0.000 0.811 -4 E CB -0.973 28.859 29.700 0.221 0.000 0.746 -4 E HN 0.858 nan 8.360 nan 0.000 0.466 2 L N 0.731 121.872 121.223 -0.136 0.000 2.610 2 L HA 0.695 5.035 4.340 -0.000 0.000 0.232 2 L C 1.754 178.594 176.870 -0.051 0.000 1.149 2 L CA 1.593 56.373 54.840 -0.100 0.000 0.872 2 L CB -1.608 40.396 42.059 -0.091 0.000 0.992 2 L HN 0.586 nan 8.230 nan 0.000 0.447 3 A N -2.479 120.315 122.820 -0.044 0.000 2.226 3 A HA 0.277 4.597 4.320 -0.000 0.000 0.207 3 A C 1.191 178.753 177.584 -0.037 0.000 1.293 3 A CA -0.131 51.889 52.037 -0.028 0.000 0.968 3 A CB 0.105 19.099 19.000 -0.010 0.000 1.044 3 A HN 0.638 nan 8.150 nan 0.000 0.493 4 Q N 1.072 120.843 119.800 -0.048 0.000 2.364 4 Q HA 0.252 4.592 4.340 -0.000 0.000 0.267 4 Q C -2.296 173.667 176.000 -0.062 0.000 0.999 4 Q CA -1.385 54.385 55.803 -0.055 0.000 0.886 4 Q CB 0.131 28.832 28.738 -0.062 0.000 1.243 4 Q HN 0.227 nan 8.270 nan 0.000 0.415 5 P HA -0.050 nan 4.420 nan 0.000 0.274 5 P C 0.400 177.635 177.300 -0.109 0.000 1.231 5 P CA -0.354 62.696 63.100 -0.083 0.000 0.790 5 P CB 0.548 32.189 31.700 -0.098 0.000 0.951 6 L N 2.355 123.520 121.223 -0.096 0.000 2.013 6 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 6 L C 1.410 178.169 176.870 -0.185 0.000 1.073 6 L CA 2.291 57.081 54.840 -0.083 0.000 0.753 6 L CB -1.776 40.288 42.059 0.007 0.000 0.890 6 L HN 0.386 nan 8.230 nan 0.000 0.432 11 S N -0.080 115.572 115.700 -0.079 0.000 2.399 11 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 11 S C 0.105 174.681 174.600 -0.040 0.000 1.022 11 S CA 1.392 59.556 58.200 -0.059 0.000 0.983 11 S CB 0.113 63.276 63.200 -0.061 0.000 0.803 11 S HN 0.201 nan 8.310 nan 0.000 0.480 12 D N -1.274 119.112 120.400 -0.023 0.000 2.613 12 D HA 0.570 5.210 4.640 -0.000 0.000 0.230 12 D C 0.178 176.507 176.300 0.047 0.000 1.365 12 D CA 0.131 54.135 54.000 0.006 0.000 0.976 12 D CB 1.368 42.175 40.800 0.012 0.000 1.415 12 D HN 0.080 nan 8.370 nan 0.000 0.589 13 A N 3.619 126.464 122.820 0.043 0.000 1.855 13 A HA -0.042 4.278 4.320 -0.000 0.000 0.213 13 A C 1.751 179.388 177.584 0.088 0.000 1.195 13 A CA 1.216 53.303 52.037 0.083 0.000 0.610 13 A CB -0.380 18.649 19.000 0.048 0.000 0.837 13 A HN 0.636 nan 8.150 nan 0.000 0.444 14 E N -0.312 119.913 120.200 0.043 0.000 2.055 14 E HA -0.227 4.123 4.350 -0.000 0.000 0.209 14 E C 2.003 178.617 176.600 0.024 0.000 1.036 14 E CA 2.035 58.449 56.400 0.023 0.000 0.849 14 E CB -0.457 29.248 29.700 0.009 0.000 0.767 14 E HN 0.334 nan 8.360 nan 0.000 0.461 15 V N 0.290 120.225 119.914 0.035 0.000 2.233 15 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 15 V C 2.084 178.206 176.094 0.047 0.000 1.050 15 V CA 2.176 64.494 62.300 0.030 0.000 1.010 15 V CB -0.681 31.163 31.823 0.035 0.000 0.637 15 V HN 0.368 nan 8.190 nan 0.000 0.444 16 Y N 1.458 121.746 120.300 -0.020 0.000 2.283 16 Y HA -0.311 4.239 4.550 -0.000 0.000 0.285 16 Y C 2.203 178.092 175.900 -0.017 0.000 1.176 16 Y CA 2.164 60.254 58.100 -0.016 0.000 1.229 16 Y CB -0.393 38.059 38.460 -0.014 0.000 0.975 16 Y HN 0.495 nan 8.280 nan 0.000 0.537 17 D N -0.496 119.852 120.400 -0.088 0.000 2.162 17 D HA -0.143 4.497 4.640 -0.000 0.000 0.203 17 D C 2.136 178.338 176.300 -0.163 0.000 0.967 17 D CA 1.416 55.325 54.000 -0.151 0.000 0.840 17 D CB -0.275 40.504 40.800 -0.035 0.000 0.972 17 D HN 0.447 nan 8.370 nan 0.000 0.482 18 I N 0.387 120.892 120.570 -0.108 0.000 2.099 18 I HA -0.263 3.907 4.170 -0.000 0.000 0.239 18 I C 2.397 178.431 176.117 -0.138 0.000 1.066 18 I CA 0.886 62.127 61.300 -0.098 0.000 1.324 18 I CB -0.284 37.679 38.000 -0.061 0.000 1.037 18 I HN 0.107 nan 8.210 nan 0.000 0.401 19 I N 1.184 121.663 120.570 -0.153 0.000 2.145 19 I HA -0.408 3.762 4.170 -0.000 0.000 0.244 19 I C 3.085 179.065 176.117 -0.228 0.000 1.075 19 I CA 2.239 63.438 61.300 -0.169 0.000 1.332 19 I CB -0.756 37.156 38.000 -0.146 0.000 1.033 19 I HN 0.266 nan 8.210 nan 0.000 0.410 20 K N 1.053 121.255 120.400 -0.331 0.000 2.103 20 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 20 K C 1.989 178.461 176.600 -0.213 0.000 1.048 20 K CA 1.744 57.851 56.287 -0.300 0.000 0.930 20 K CB -0.754 31.515 32.500 -0.386 0.000 0.716 20 K HN 0.424 nan 8.250 nan 0.000 0.444 21 K N -0.348 119.939 120.400 -0.188 0.000 2.296 21 K HA -0.068 4.252 4.320 -0.000 0.000 0.200 21 K C 2.229 178.721 176.600 -0.180 0.000 1.048 21 K CA 1.036 57.228 56.287 -0.158 0.000 0.966 21 K CB 0.206 32.634 32.500 -0.120 0.000 0.754 21 K HN 0.468 nan 8.250 nan 0.000 0.466 22 E N 0.958 121.043 120.200 -0.191 0.000 2.072 22 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 22 E C 1.939 178.329 176.600 -0.350 0.000 0.982 22 E CA 1.273 57.550 56.400 -0.206 0.000 0.803 22 E CB -0.217 29.386 29.700 -0.160 0.000 0.755 22 E HN 0.010 nan 8.360 nan 0.000 0.453 23 S N -0.779 114.684 115.700 -0.395 0.000 2.382 23 S HA -0.212 4.258 4.470 -0.000 0.000 0.228 23 S C 2.098 176.226 174.600 -0.787 0.000 1.027 23 S CA 1.775 59.574 58.200 -0.667 0.000 0.991 23 S CB -0.934 62.103 63.200 -0.271 0.000 0.823 23 S HN 0.575 nan 8.310 nan 0.000 0.469 24 N N 1.493 119.945 118.700 -0.414 0.000 2.106 24 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 24 N C 1.954 177.240 175.510 -0.373 0.000 1.029 24 N CA 1.529 54.379 53.050 -0.334 0.000 0.848 24 N CB -0.874 37.495 38.487 -0.197 0.000 1.007 24 N HN 0.638 nan 8.380 nan 0.000 0.423 25 R N 0.162 120.481 120.500 -0.303 0.000 2.094 25 R HA -0.212 4.128 4.340 -0.000 0.000 0.239 25 R C 2.272 178.463 176.300 -0.181 0.000 1.137 25 R CA 2.063 58.044 56.100 -0.199 0.000 0.943 25 R CB -0.406 29.811 30.300 -0.139 0.000 0.850 25 R HN 0.634 nan 8.270 nan 0.000 0.433 26 Q N -0.375 119.235 119.800 -0.318 0.000 2.226 26 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 26 Q C 2.233 178.484 176.000 0.418 0.000 0.975 26 Q CA 1.512 57.353 55.803 0.063 0.000 0.866 26 Q CB -0.070 28.575 28.738 -0.155 0.000 0.915 26 Q HN 0.353 nan 8.270 nan 0.000 0.440 27 R N 0.413 120.501 120.500 -0.687 0.000 2.075 27 R HA -0.087 4.253 4.340 -0.000 0.000 0.226 27 R C 2.027 178.118 176.300 -0.348 0.000 1.114 27 R CA 1.417 57.079 56.100 -0.730 0.000 0.972 27 R CB 0.131 29.975 30.300 -0.761 0.000 0.869 27 R HN 0.278 nan 8.270 nan 0.000 0.437 28 V N -1.970 117.806 119.914 -0.229 0.000 3.649 28 V HA 0.372 4.492 4.120 -0.000 0.000 0.275 28 V C 0.628 176.691 176.094 -0.051 0.000 1.281 28 V CA 0.343 62.549 62.300 -0.158 0.000 1.143 28 V CB 0.094 31.831 31.823 -0.142 0.000 0.892 28 V HN 0.233 nan 8.190 nan 0.000 0.441 29 G N 0.084 108.912 108.800 0.046 0.000 2.461 29 G HA2 0.630 4.590 3.960 -0.000 0.000 0.329 29 G HA3 0.630 4.590 3.960 -0.000 0.000 0.329 29 G C -0.910 174.103 174.900 0.188 0.000 1.170 29 G CA -1.005 44.160 45.100 0.108 0.000 0.935 29 G HN 0.274 nan 8.290 nan 0.000 0.492 30 L N 1.257 122.581 121.223 0.168 0.000 2.287 30 L HA 0.251 4.591 4.340 -0.000 0.000 0.280 30 L C -0.010 176.992 176.870 0.220 0.000 1.055 30 L CA -0.620 54.339 54.840 0.198 0.000 0.863 30 L CB 1.198 43.370 42.059 0.189 0.000 1.245 30 L HN 0.441 nan 8.230 nan 0.000 0.432 31 E N 3.386 123.767 120.200 0.301 0.000 2.104 31 E HA 0.146 4.496 4.350 -0.000 0.000 0.278 31 E C 0.130 176.863 176.600 0.221 0.000 1.127 31 E CA 0.289 56.856 56.400 0.278 0.000 0.897 31 E CB 0.648 30.573 29.700 0.375 0.000 1.043 31 E HN 0.496 nan 8.360 nan 0.000 0.410 32 L N 4.669 126.000 121.223 0.179 0.000 2.766 32 L HA 0.351 4.691 4.340 -0.000 0.000 0.242 32 L C 0.359 177.308 176.870 0.132 0.000 1.136 32 L CA -0.298 54.645 54.840 0.172 0.000 0.933 32 L CB 0.254 42.411 42.059 0.165 0.000 1.241 32 L HN 0.524 nan 8.230 nan 0.000 0.522 33 I N 1.106 121.747 120.570 0.119 0.000 2.581 33 I HA -0.082 4.088 4.170 -0.000 0.000 0.285 33 I C 1.707 177.900 176.117 0.127 0.000 1.129 33 I CA -0.002 61.362 61.300 0.106 0.000 1.397 33 I CB 1.300 39.358 38.000 0.096 0.000 1.399 33 I HN 0.171 nan 8.210 nan 0.000 0.537 34 A N 4.750 127.653 122.820 0.139 0.000 2.042 34 A HA -0.222 4.098 4.320 -0.000 0.000 0.222 34 A C 2.146 179.891 177.584 0.269 0.000 1.167 34 A CA 2.268 54.429 52.037 0.207 0.000 0.649 34 A CB -0.513 18.595 19.000 0.180 0.000 0.809 34 A HN 0.819 nan 8.150 nan 0.000 0.457 35 S N -0.950 114.868 115.700 0.196 0.000 2.556 35 S HA 0.158 4.628 4.470 -0.000 0.000 0.216 35 S C 0.257 174.887 174.600 0.050 0.000 0.970 35 S CA -0.382 57.849 58.200 0.052 0.000 0.912 35 S CB 0.116 63.367 63.200 0.084 0.000 0.790 35 S HN 0.505 nan 8.310 nan 0.000 0.504 36 E N 2.051 122.291 120.200 0.067 0.000 2.242 36 E HA 0.499 4.849 4.350 -0.000 0.000 0.275 36 E C -0.524 176.064 176.600 -0.022 0.000 1.002 36 E CA -0.395 56.014 56.400 0.015 0.000 0.841 36 E CB 1.027 30.723 29.700 -0.006 0.000 1.109 36 E HN 0.245 nan 8.360 nan 0.000 0.394 37 N N 0.804 119.440 118.700 -0.106 0.000 3.277 37 N HA 0.375 5.115 4.740 -0.000 0.000 0.278 37 N C -1.769 173.610 175.510 -0.219 0.000 1.544 37 N CA -0.523 52.477 53.050 -0.084 0.000 0.869 37 N CB 1.161 39.709 38.487 0.101 0.000 1.584 37 N HN 0.226 nan 8.380 nan 0.000 0.564 38 F N 1.083 121.191 119.950 0.262 0.000 2.496 38 F HA 0.608 5.135 4.527 0.000 0.000 0.341 38 F C 0.718 176.651 175.800 0.221 0.000 1.134 38 F CA -0.796 57.382 58.000 0.295 0.000 0.968 38 F CB 1.674 40.950 39.000 0.460 0.000 1.205 38 F HN 0.433 nan 8.300 nan 0.000 0.436 39 A N 2.359 125.371 122.820 0.319 0.000 2.462 39 A HA 0.462 4.782 4.320 -0.000 0.000 0.243 39 A C 0.514 178.200 177.584 0.170 0.000 1.076 39 A CA -0.302 51.854 52.037 0.198 0.000 0.773 39 A CB 0.073 19.158 19.000 0.141 0.000 1.010 39 A HN 0.823 nan 8.150 nan 0.000 0.493 40 S N 1.729 117.485 115.700 0.093 0.000 2.596 40 S HA 0.135 4.605 4.470 -0.000 0.000 0.260 40 S C 1.226 175.846 174.600 0.033 0.000 1.336 40 S CA 0.344 58.565 58.200 0.034 0.000 0.993 40 S CB 0.554 63.749 63.200 -0.009 0.000 0.923 40 S HN 0.853 nan 8.310 nan 0.000 0.567 41 R N 0.686 121.188 120.500 0.004 0.000 2.075 41 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 41 R C 2.378 178.686 176.300 0.014 0.000 1.126 41 R CA 1.397 57.505 56.100 0.014 0.000 0.963 41 R CB -1.127 29.171 30.300 -0.004 0.000 0.858 41 R HN 0.837 nan 8.270 nan 0.000 0.435 42 A N 0.434 123.254 122.820 -0.000 0.000 1.908 42 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 42 A C 2.255 179.844 177.584 0.008 0.000 1.181 42 A CA 1.808 53.844 52.037 -0.001 0.000 0.627 42 A CB -0.648 18.344 19.000 -0.014 0.000 0.818 42 A HN 0.234 nan 8.150 nan 0.000 0.445 43 V N -0.368 119.553 119.914 0.013 0.000 2.237 43 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 43 V C 2.488 178.602 176.094 0.034 0.000 1.046 43 V CA 1.977 64.290 62.300 0.021 0.000 1.007 43 V CB -0.888 30.952 31.823 0.029 0.000 0.638 43 V HN 0.479 nan 8.190 nan 0.000 0.445 44 L N -0.106 121.144 121.223 0.044 0.000 2.081 44 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 44 L C 2.430 179.328 176.870 0.046 0.000 1.080 44 L CA 1.873 56.744 54.840 0.052 0.000 0.754 44 L CB -0.926 41.170 42.059 0.062 0.000 0.893 44 L HN 0.399 nan 8.230 nan 0.000 0.433 45 E N -1.033 119.188 120.200 0.036 0.000 2.160 45 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 45 E C 2.236 178.854 176.600 0.030 0.000 0.991 45 E CA 1.038 57.455 56.400 0.029 0.000 0.810 45 E CB -0.055 29.656 29.700 0.019 0.000 0.742 45 E HN 0.524 nan 8.360 nan 0.000 0.466 46 A N 0.579 123.418 122.820 0.032 0.000 1.898 46 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 46 A C 2.105 179.729 177.584 0.066 0.000 1.181 46 A CA 0.761 52.820 52.037 0.037 0.000 0.620 46 A CB -0.544 18.474 19.000 0.029 0.000 0.819 46 A HN 0.220 nan 8.150 nan 0.000 0.442 47 L N -0.567 120.702 121.223 0.077 0.000 2.043 47 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 47 L C 2.541 179.486 176.870 0.126 0.000 1.075 47 L CA 1.279 56.202 54.840 0.139 0.000 0.752 47 L CB -0.623 41.507 42.059 0.118 0.000 0.891 47 L HN 0.516 nan 8.230 nan 0.000 0.432 48 G N -0.788 108.047 108.800 0.058 0.000 2.848 48 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.208 48 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.208 48 G C 0.790 175.686 174.900 -0.007 0.000 1.152 48 G CA 0.429 45.537 45.100 0.013 0.000 0.789 48 G HN 0.453 nan 8.290 nan 0.000 0.531 49 S N -0.620 115.088 115.700 0.012 0.000 2.606 49 S HA 0.038 4.508 4.470 -0.000 0.000 0.257 49 S C 1.853 176.438 174.600 -0.026 0.000 1.327 49 S CA 0.040 58.240 58.200 -0.000 0.000 0.984 49 S CB 0.714 63.924 63.200 0.017 0.000 0.941 49 S HN 0.666 nan 8.310 nan 0.000 0.576 50 C N -0.364 118.923 119.300 -0.023 0.000 2.511 50 C HA 0.226 4.686 4.460 -0.000 0.000 0.277 50 C C 2.172 177.143 174.990 -0.032 0.000 1.451 50 C CA -0.397 58.600 59.018 -0.034 0.000 1.735 50 C CB -2.175 25.554 27.740 -0.020 0.000 1.704 50 C HN 0.787 nan 8.230 nan 0.000 0.571 51 L N 1.530 122.749 121.223 -0.006 0.000 2.349 51 L HA -0.131 4.209 4.340 -0.000 0.000 0.220 51 L C 2.532 179.394 176.870 -0.014 0.000 1.130 51 L CA 1.092 55.945 54.840 0.022 0.000 0.791 51 L CB -0.802 41.303 42.059 0.075 0.000 0.918 51 L HN 0.507 nan 8.230 nan 0.000 0.444 52 N N 0.383 119.003 118.700 -0.133 0.000 2.223 52 N HA -0.168 4.572 4.740 -0.000 0.000 0.185 52 N C 1.426 176.809 175.510 -0.213 0.000 1.016 52 N CA 1.156 54.003 53.050 -0.339 0.000 0.863 52 N CB -0.182 38.024 38.487 -0.467 0.000 0.983 52 N HN 0.455 nan 8.380 nan 0.000 0.429 53 N N 1.055 119.678 118.700 -0.128 0.000 2.331 53 N HA -0.086 4.654 4.740 -0.000 0.000 0.180 53 N C 0.615 176.085 175.510 -0.066 0.000 1.019 53 N CA 0.688 53.686 53.050 -0.086 0.000 0.881 53 N CB -0.037 38.420 38.487 -0.049 0.000 0.972 53 N HN 0.145 nan 8.380 nan 0.000 0.435 54 K N 0.558 120.923 120.400 -0.058 0.000 2.234 54 K HA 0.109 4.429 4.320 -0.000 0.000 0.282 54 K C -1.294 175.251 176.600 -0.092 0.000 1.039 54 K CA -0.235 56.027 56.287 -0.042 0.000 0.928 54 K CB 0.007 32.507 32.500 -0.000 0.000 1.039 54 K HN -0.094 nan 8.250 nan 0.000 0.470 55 Y N 2.215 122.411 120.300 -0.173 0.000 2.350 55 Y HA 0.170 4.720 4.550 0.000 0.000 0.340 55 Y C 0.200 176.059 175.900 -0.068 0.000 1.006 55 Y CA 0.413 58.387 58.100 -0.210 0.000 1.166 55 Y CB 1.148 39.250 38.460 -0.596 0.000 1.168 55 Y HN 0.689 nan 8.280 nan 0.000 0.502 56 S N 2.232 118.014 115.700 0.137 0.000 2.474 56 S HA 0.309 4.779 4.470 -0.000 0.000 0.224 56 S C -0.655 173.971 174.600 0.042 0.000 1.209 56 S CA -0.938 57.352 58.200 0.149 0.000 1.212 56 S CB -0.381 62.846 63.200 0.045 0.000 1.137 56 S HN 0.682 nan 8.310 nan 0.000 0.446 57 E N 1.389 121.661 120.200 0.119 0.000 2.465 57 E HA 0.457 4.807 4.350 -0.000 0.000 0.260 57 E C 1.025 177.430 176.600 -0.324 0.000 0.980 57 E CA 1.173 57.320 56.400 -0.421 0.000 0.927 57 E CB 0.383 29.821 29.700 -0.435 0.000 0.934 57 E HN 0.828 nan 8.360 nan 0.000 0.459 58 G N 2.066 110.436 108.800 -0.716 0.000 2.408 58 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.204 58 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.204 58 G C -1.503 172.936 174.900 -0.768 0.000 1.186 58 G CA -0.713 44.218 45.100 -0.281 0.000 1.139 58 G HN 0.450 nan 8.290 nan 0.000 0.563 59 Y N -0.265 120.094 120.300 0.097 0.000 2.644 59 Y HA 0.605 5.155 4.550 -0.000 0.000 0.338 59 Y C -2.242 173.684 175.900 0.043 0.000 1.119 59 Y CA -1.855 56.281 58.100 0.061 0.000 1.060 59 Y CB 1.815 40.318 38.460 0.072 0.000 1.294 59 Y HN 0.441 nan 8.280 nan 0.000 0.472 60 P HA 0.102 nan 4.420 nan 0.000 0.261 60 P C 0.661 178.020 177.300 0.099 0.000 1.183 60 P CA 2.218 65.385 63.100 0.111 0.000 0.761 60 P CB 0.379 32.138 31.700 0.099 0.000 0.785 61 G N 2.959 111.795 108.800 0.059 0.000 2.317 61 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.227 61 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.227 61 G C 0.015 174.931 174.900 0.027 0.000 1.042 61 G CA 0.195 45.319 45.100 0.040 0.000 0.623 61 G HN 0.661 nan 8.290 nan 0.000 0.509 62 Q N 0.477 120.307 119.800 0.050 0.000 3.075 62 Q HA 0.663 5.003 4.340 -0.000 0.000 0.318 62 Q C -0.012 175.969 176.000 -0.032 0.000 0.907 62 Q CA -0.951 54.854 55.803 0.003 0.000 0.882 62 Q CB 1.162 29.934 28.738 0.057 0.000 1.386 62 Q HN 0.318 nan 8.270 nan 0.000 0.408 63 R N 0.361 120.824 120.500 -0.062 0.000 2.607 63 R HA 0.300 4.640 4.340 -0.000 0.000 0.261 63 R C -0.107 176.088 176.300 -0.174 0.000 1.051 63 R CA -0.580 55.504 56.100 -0.028 0.000 1.110 63 R CB 0.324 30.649 30.300 0.042 0.000 1.158 63 R HN 0.494 nan 8.270 nan 0.000 0.543 64 Y N -0.979 119.279 120.300 -0.071 0.000 2.467 64 Y HA 0.258 4.808 4.550 -0.000 0.000 0.250 64 Y C -0.223 175.452 175.900 -0.376 0.000 1.155 64 Y CA -0.015 57.957 58.100 -0.214 0.000 1.249 64 Y CB 0.445 38.728 38.460 -0.296 0.000 1.146 64 Y HN 0.387 nan 8.280 nan 0.000 0.524 65 Y N -0.626 119.753 120.300 0.133 0.000 2.598 65 Y HA 0.693 5.243 4.550 0.000 0.000 0.340 65 Y C 0.624 176.551 175.900 0.045 0.000 1.038 65 Y CA -2.077 56.075 58.100 0.086 0.000 1.100 65 Y CB 1.425 39.946 38.460 0.100 0.000 1.281 65 Y HN -0.150 nan 8.280 nan 0.000 0.488 66 G N -0.571 108.369 108.800 0.233 0.000 2.372 66 G HA2 0.480 4.440 3.960 -0.000 0.000 0.323 66 G HA3 0.480 4.440 3.960 -0.000 0.000 0.323 66 G C 0.246 175.199 174.900 0.088 0.000 1.152 66 G CA -0.306 44.864 45.100 0.116 0.000 0.906 66 G HN 1.265 nan 8.290 nan 0.000 0.460 67 G N 1.098 109.925 108.800 0.045 0.000 2.186 67 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.130 67 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.130 67 G C 0.759 175.659 174.900 -0.001 0.000 1.031 67 G CA 0.727 45.835 45.100 0.013 0.000 0.697 67 G HN 1.606 nan 8.290 nan 0.000 0.494 68 T N -1.362 113.192 114.554 0.001 0.000 3.163 68 T HA 0.260 4.610 4.350 -0.000 0.000 0.252 68 T C 1.934 176.600 174.700 -0.057 0.000 1.056 68 T CA 0.859 62.960 62.100 0.001 0.000 0.947 68 T CB 0.074 68.967 68.868 0.041 0.000 1.016 68 T HN 0.543 nan 8.240 nan 0.000 0.554 69 E N 1.938 122.044 120.200 -0.158 0.000 2.108 69 E HA -0.312 4.038 4.350 -0.000 0.000 0.203 69 E C 1.493 177.955 176.600 -0.230 0.000 1.022 69 E CA 1.843 58.093 56.400 -0.249 0.000 0.823 69 E CB -0.791 28.655 29.700 -0.423 0.000 0.744 69 E HN 0.660 nan 8.360 nan 0.000 0.456 70 H N 0.184 119.268 119.070 0.024 0.000 2.403 70 H HA 0.075 4.631 4.556 0.000 0.000 0.298 70 H C 2.277 177.618 175.328 0.022 0.000 1.059 70 H CA 0.761 56.821 56.048 0.020 0.000 1.363 70 H CB -0.168 29.604 29.762 0.017 0.000 1.410 70 H HN 0.130 nan 8.280 nan 0.000 0.528 71 I N 1.457 122.090 120.570 0.106 0.000 2.394 71 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 71 I C 1.841 177.991 176.117 0.056 0.000 1.136 71 I CA 0.995 62.339 61.300 0.074 0.000 1.425 71 I CB -0.323 37.710 38.000 0.054 0.000 1.079 71 I HN 0.090 nan 8.210 nan 0.000 0.425 72 D N 0.385 120.810 120.400 0.042 0.000 2.144 72 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 72 D C 2.055 178.384 176.300 0.048 0.000 0.978 72 D CA 1.040 55.064 54.000 0.040 0.000 0.833 72 D CB -0.095 40.719 40.800 0.023 0.000 0.961 72 D HN 0.470 nan 8.370 nan 0.000 0.470 73 E N 0.345 120.580 120.200 0.058 0.000 2.072 73 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 73 E C 2.103 178.735 176.600 0.054 0.000 0.985 73 E CA 0.265 56.701 56.400 0.061 0.000 0.801 73 E CB -0.038 29.715 29.700 0.088 0.000 0.750 73 E HN 0.098 nan 8.360 nan 0.000 0.452 74 L N 1.754 123.013 121.223 0.060 0.000 1.955 74 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 74 L C 2.412 179.305 176.870 0.038 0.000 1.072 74 L CA 2.192 57.061 54.840 0.047 0.000 0.755 74 L CB -0.525 41.565 42.059 0.052 0.000 0.888 74 L HN 0.062 nan 8.230 nan 0.000 0.432 75 E N -1.437 118.789 120.200 0.043 0.000 2.058 75 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 75 E C 1.917 178.542 176.600 0.041 0.000 0.997 75 E CA 2.053 58.479 56.400 0.043 0.000 0.801 75 E CB -0.197 29.538 29.700 0.058 0.000 0.746 75 E HN 0.601 nan 8.360 nan 0.000 0.450 76 T N 1.372 115.953 114.554 0.046 0.000 2.652 76 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 76 T C 1.783 176.499 174.700 0.026 0.000 1.039 76 T CA 1.359 63.483 62.100 0.039 0.000 1.153 76 T CB -0.436 68.457 68.868 0.040 0.000 0.863 76 T HN 0.193 nan 8.240 nan 0.000 0.428 77 L N 0.934 122.172 121.223 0.025 0.000 2.013 77 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 77 L C 2.652 179.527 176.870 0.009 0.000 1.073 77 L CA 1.686 56.536 54.840 0.017 0.000 0.753 77 L CB -1.162 40.907 42.059 0.018 0.000 0.890 77 L HN 0.414 nan 8.230 nan 0.000 0.432 78 C N -0.375 118.930 119.300 0.009 0.000 2.429 78 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 78 C C 2.759 177.743 174.990 -0.009 0.000 1.262 78 C CA 1.305 60.324 59.018 0.001 0.000 1.733 78 C CB -0.878 26.863 27.740 0.001 0.000 2.010 78 C HN 0.720 nan 8.230 nan 0.000 0.483 79 Q N 0.186 119.979 119.800 -0.010 0.000 2.119 79 Q HA -0.209 4.131 4.340 -0.000 0.000 0.201 79 Q C 2.320 178.313 176.000 -0.011 0.000 0.972 79 Q CA 1.635 57.419 55.803 -0.031 0.000 0.847 79 Q CB -0.253 28.473 28.738 -0.019 0.000 0.903 79 Q HN 0.687 nan 8.270 nan 0.000 0.433 80 K N 1.146 121.547 120.400 0.001 0.000 2.032 80 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 80 K C 2.039 178.642 176.600 0.005 0.000 1.048 80 K CA 1.281 57.571 56.287 0.005 0.000 0.927 80 K CB 0.066 32.569 32.500 0.005 0.000 0.712 80 K HN 0.076 nan 8.250 nan 0.000 0.441 81 R N -0.130 120.372 120.500 0.003 0.000 2.092 81 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 81 R C 2.412 178.732 176.300 0.033 0.000 1.119 81 R CA 1.082 57.181 56.100 -0.001 0.000 0.970 81 R CB -0.302 29.991 30.300 -0.013 0.000 0.864 81 R HN 0.248 nan 8.270 nan 0.000 0.440 82 A N 1.475 124.336 122.820 0.068 0.000 1.877 82 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 82 A C 2.692 180.456 177.584 0.299 0.000 1.186 82 A CA 1.886 54.043 52.037 0.201 0.000 0.620 82 A CB -1.072 17.965 19.000 0.062 0.000 0.822 82 A HN 0.288 nan 8.150 nan 0.000 0.443 83 L N -0.900 120.415 121.223 0.153 0.000 2.141 83 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 83 L C 2.500 179.350 176.870 -0.033 0.000 1.094 83 L CA 2.680 57.561 54.840 0.068 0.000 0.763 83 L CB -1.652 40.425 42.059 0.030 0.000 0.908 83 L HN 0.701 nan 8.230 nan 0.000 0.437 84 Q N -0.854 118.936 119.800 -0.016 0.000 1.994 84 Q HA -0.059 4.281 4.340 -0.000 0.000 0.198 84 Q C 2.595 178.532 176.000 -0.105 0.000 0.976 84 Q CA 1.579 57.347 55.803 -0.058 0.000 0.828 84 Q CB -0.231 28.481 28.738 -0.043 0.000 0.894 84 Q HN 0.708 nan 8.270 nan 0.000 0.432 85 A N -0.049 122.710 122.820 -0.102 0.000 1.971 85 A HA -0.221 4.099 4.320 -0.000 0.000 0.222 85 A C 1.252 178.569 177.584 -0.445 0.000 1.182 85 A CA 1.652 53.544 52.037 -0.242 0.000 0.649 85 A CB -0.810 18.049 19.000 -0.235 0.000 0.818 85 A HN 0.603 nan 8.150 nan 0.000 0.458 86 Y N -0.894 119.209 120.300 -0.328 0.000 2.493 86 Y HA 0.388 4.938 4.550 0.000 0.000 0.275 86 Y C 1.646 177.262 175.900 -0.473 0.000 1.183 86 Y CA -0.000 57.800 58.100 -0.500 0.000 1.258 86 Y CB -0.140 37.706 38.460 -1.023 0.000 1.108 86 Y HN 0.431 nan 8.280 nan 0.000 0.521 87 G N 0.443 109.102 108.800 -0.235 0.000 2.273 87 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.280 87 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.280 87 G C -0.005 174.770 174.900 -0.208 0.000 1.047 87 G CA 0.352 45.343 45.100 -0.181 0.000 0.869 87 G HN 0.513 nan 8.290 nan 0.000 0.502 88 L N -2.280 118.781 121.223 -0.270 0.000 2.440 88 L HA 0.764 5.104 4.340 -0.000 0.000 0.262 88 L C 2.445 179.286 176.870 -0.049 0.000 1.072 88 L CA 0.221 54.904 54.840 -0.260 0.000 0.798 88 L CB 0.009 41.749 42.059 -0.531 0.000 1.307 88 L HN 1.390 nan 8.230 nan 0.000 0.475 89 C N -3.424 115.912 119.300 0.060 0.000 5.686 89 C HA -0.205 4.255 4.460 -0.000 0.000 0.316 89 C C 0.736 175.591 174.990 -0.224 0.000 2.313 89 C CA 1.311 60.304 59.018 -0.042 0.000 2.097 89 C CB -2.444 25.305 27.740 0.015 0.000 3.050 89 C HN 0.964 nan 8.230 nan 0.000 0.360 90 W N -2.223 119.055 121.300 -0.036 0.000 3.165 90 W HA 0.705 5.365 4.660 0.000 0.000 0.351 90 W C -0.308 176.109 176.519 -0.168 0.000 1.164 90 W CA -0.185 57.105 57.345 -0.093 0.000 1.074 90 W CB 0.797 30.206 29.460 -0.085 0.000 1.499 90 W HN -0.016 nan 8.180 nan 0.000 0.600 91 V N 1.858 121.399 119.914 -0.621 0.000 3.022 91 V HA 0.282 4.402 4.120 -0.000 0.000 0.272 91 V C -1.834 174.161 176.094 -0.166 0.000 1.584 91 V CA -0.806 61.168 62.300 -0.542 0.000 0.974 91 V CB 1.730 33.143 31.823 -0.683 0.000 1.219 91 V HN 0.536 nan 8.190 nan 0.000 0.450 92 N N 4.122 122.796 118.700 -0.044 0.000 2.408 92 N HA 0.445 5.185 4.740 -0.000 0.000 0.280 92 N C 0.186 175.660 175.510 -0.059 0.000 1.002 92 N CA 0.226 53.307 53.050 0.050 0.000 0.907 92 N CB 2.047 40.620 38.487 0.142 0.000 1.161 92 N HN 0.892 nan 8.380 nan 0.000 0.488 93 V N 1.209 121.111 119.914 -0.019 0.000 3.319 93 V HA 0.265 4.385 4.120 -0.000 0.000 0.317 93 V C 1.131 177.212 176.094 -0.021 0.000 1.411 93 V CA 0.117 62.387 62.300 -0.050 0.000 1.112 93 V CB -0.114 31.681 31.823 -0.047 0.000 1.031 93 V HN 0.569 nan 8.190 nan 0.000 0.448 94 Q N 0.568 120.364 119.800 -0.007 0.000 2.425 94 Q HA 0.206 4.546 4.340 -0.000 0.000 0.204 94 Q C -1.796 174.100 176.000 -0.174 0.000 0.933 94 Q CA -0.800 54.964 55.803 -0.064 0.000 0.939 94 Q CB -0.432 28.266 28.738 -0.066 0.000 1.044 94 Q HN 0.551 nan 8.270 nan 0.000 0.513 95 P HA -0.119 nan 4.420 nan 0.000 0.264 95 P C -0.413 176.827 177.300 -0.100 0.000 1.193 95 P CA 0.781 63.777 63.100 -0.174 0.000 0.763 95 P CB 0.200 31.861 31.700 -0.066 0.000 0.810 96 Y N 0.310 120.552 120.300 -0.096 0.000 2.333 96 Y HA -0.075 4.475 4.550 -0.000 0.000 0.290 96 Y C 1.582 177.446 175.900 -0.060 0.000 1.144 96 Y CA 0.496 58.503 58.100 -0.155 0.000 1.228 96 Y CB 0.257 38.599 38.460 -0.197 0.000 0.985 96 Y HN 0.374 nan 8.280 nan 0.000 0.542 97 S N -2.444 113.340 115.700 0.141 0.000 2.815 97 S HA 0.421 4.891 4.470 -0.000 0.000 0.296 97 S C 0.913 175.592 174.600 0.131 0.000 1.224 97 S CA -0.203 58.081 58.200 0.140 0.000 0.938 97 S CB 0.315 63.597 63.200 0.136 0.000 1.285 97 S HN 0.164 nan 8.310 nan 0.000 0.549 98 G N 1.136 110.032 108.800 0.160 0.000 2.404 98 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.213 98 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.213 98 G C 1.356 176.302 174.900 0.076 0.000 1.189 98 G CA 1.210 46.365 45.100 0.090 0.000 0.796 98 G HN 0.596 nan 8.290 nan 0.000 0.532 99 S N 1.763 117.537 115.700 0.123 0.000 2.382 99 S HA -0.063 4.407 4.470 -0.000 0.000 0.228 99 S C -0.095 174.603 174.600 0.164 0.000 1.027 99 S CA 1.458 59.762 58.200 0.173 0.000 0.991 99 S CB -0.781 62.547 63.200 0.214 0.000 0.823 99 S HN 0.300 nan 8.310 nan 0.000 0.469 100 P HA 0.089 nan 4.420 nan 0.000 0.219 100 P C 1.468 178.817 177.300 0.081 0.000 1.150 100 P CA 1.129 64.296 63.100 0.111 0.000 0.814 100 P CB -0.073 31.677 31.700 0.084 0.000 0.787 101 A N -0.031 122.811 122.820 0.038 0.000 1.877 101 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 101 A C 2.124 179.662 177.584 -0.076 0.000 1.186 101 A CA 1.849 53.880 52.037 -0.010 0.000 0.620 101 A CB -1.459 17.539 19.000 -0.004 0.000 0.822 101 A HN 0.109 nan 8.150 nan 0.000 0.443 102 N N -0.828 117.816 118.700 -0.094 0.000 2.084 102 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 102 N C 1.435 176.512 175.510 -0.721 0.000 1.030 102 N CA 1.516 54.343 53.050 -0.372 0.000 0.849 102 N CB -0.704 37.706 38.487 -0.129 0.000 1.012 102 N HN 0.494 nan 8.380 nan 0.000 0.423 103 F N 1.612 121.383 119.950 -0.299 0.000 2.161 103 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 103 F C 2.186 177.954 175.800 -0.053 0.000 1.089 103 F CA 1.230 59.209 58.000 -0.036 0.000 1.282 103 F CB -0.223 38.876 39.000 0.164 0.000 1.010 103 F HN 0.050 nan 8.300 nan 0.000 0.485 104 A N -0.717 122.140 122.820 0.061 0.000 1.930 104 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 104 A C 2.272 179.791 177.584 -0.109 0.000 1.175 104 A CA 1.755 53.808 52.037 0.026 0.000 0.627 104 A CB -1.233 17.784 19.000 0.028 0.000 0.815 104 A HN 0.223 nan 8.150 nan 0.000 0.443 105 V N -0.989 118.780 119.914 -0.242 0.000 2.515 105 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 105 V C 2.361 178.324 176.094 -0.217 0.000 1.058 105 V CA 1.599 63.755 62.300 -0.240 0.000 1.064 105 V CB -1.013 30.658 31.823 -0.254 0.000 0.675 105 V HN 0.652 nan 8.190 nan 0.000 0.461 106 Y N 0.661 120.817 120.300 -0.240 0.000 2.163 106 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 106 Y C 2.820 178.531 175.900 -0.314 0.000 1.136 106 Y CA 1.276 59.093 58.100 -0.473 0.000 1.147 106 Y CB -1.715 36.198 38.460 -0.911 0.000 0.987 106 Y HN 0.179 nan 8.280 nan 0.000 0.509 107 T N 0.183 114.718 114.554 -0.031 0.000 2.759 107 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 107 T C 2.177 176.901 174.700 0.041 0.000 1.042 107 T CA 1.448 63.597 62.100 0.082 0.000 1.140 107 T CB -0.530 68.379 68.868 0.067 0.000 0.864 107 T HN 0.430 nan 8.240 nan 0.000 0.455 108 A N 0.705 123.513 122.820 -0.021 0.000 1.930 108 A HA 0.192 4.512 4.320 -0.000 0.000 0.215 108 A C 2.117 179.670 177.584 -0.051 0.000 1.176 108 A CA 0.894 52.905 52.037 -0.043 0.000 0.632 108 A CB -0.352 18.595 19.000 -0.088 0.000 0.819 108 A HN 0.494 nan 8.150 nan 0.000 0.445 109 L N -1.021 120.158 121.223 -0.072 0.000 2.515 109 L HA 0.185 4.525 4.340 -0.000 0.000 0.223 109 L C -0.435 176.460 176.870 0.042 0.000 1.079 109 L CA 0.045 54.847 54.840 -0.063 0.000 0.857 109 L CB 0.464 42.381 42.059 -0.237 0.000 1.050 109 L HN 0.036 nan 8.230 nan 0.000 0.476 110 V N 0.724 120.649 119.914 0.018 0.000 2.349 110 V HA 0.200 4.320 4.120 -0.000 0.000 0.284 110 V C 0.584 176.770 176.094 0.153 0.000 1.014 110 V CA -0.570 61.750 62.300 0.033 0.000 0.826 110 V CB 1.387 33.123 31.823 -0.144 0.000 1.009 110 V HN 0.093 nan 8.190 nan 0.000 0.431 111 E N 2.570 122.860 120.200 0.152 0.000 1.984 111 E HA -0.175 4.175 4.350 -0.000 0.000 0.203 111 E C 1.466 178.223 176.600 0.262 0.000 0.998 111 E CA 1.292 57.795 56.400 0.171 0.000 0.865 111 E CB -0.323 29.443 29.700 0.109 0.000 0.806 111 E HN 0.770 nan 8.360 nan 0.000 0.504 112 H N 0.233 119.351 119.070 0.080 0.000 3.169 112 H HA -0.193 4.363 4.556 0.000 0.000 0.315 112 H C 1.061 176.474 175.328 0.141 0.000 0.954 112 H CA 1.002 57.114 56.048 0.105 0.000 1.221 112 H CB -1.733 28.052 29.762 0.037 0.000 1.375 112 H HN 0.257 nan 8.280 nan 0.000 0.332 116 I N 3.425 124.090 120.570 0.158 0.000 2.509 116 I HA 0.487 4.657 4.170 -0.000 0.000 0.293 116 I C -0.329 175.901 176.117 0.189 0.000 1.020 116 I CA -0.782 60.556 61.300 0.064 0.000 1.088 116 I CB 2.121 39.982 38.000 -0.231 0.000 1.267 116 I HN 0.378 nan 8.210 nan 0.000 0.430 117 M N 4.480 124.178 119.600 0.163 0.000 2.311 117 M HA 0.633 5.113 4.480 -0.000 0.000 0.325 117 M C -0.197 176.176 176.300 0.122 0.000 1.061 117 M CA -0.403 54.990 55.300 0.156 0.000 0.957 117 M CB 2.245 34.990 32.600 0.243 0.000 1.646 117 M HN 0.730 nan 8.290 nan 0.000 0.434 118 G N 2.092 110.851 108.800 -0.069 0.000 2.690 118 G HA2 0.575 4.535 3.960 -0.000 0.000 0.293 118 G HA3 0.575 4.535 3.960 -0.000 0.000 0.293 118 G C -1.902 172.469 174.900 -0.881 0.000 1.399 118 G CA -0.849 44.061 45.100 -0.316 0.000 0.890 118 G HN 0.622 nan 8.290 nan 0.000 0.485 119 L N 1.071 121.627 121.223 -1.111 0.000 2.578 119 L HA 0.212 4.552 4.340 -0.000 0.000 0.279 119 L C 0.406 177.007 176.870 -0.449 0.000 1.227 119 L CA -0.359 53.887 54.840 -0.989 0.000 0.900 119 L CB 0.279 42.032 42.059 -0.511 0.000 1.144 119 L HN 0.530 nan 8.230 nan 0.000 0.496 120 D N 3.046 123.230 120.400 -0.361 0.000 2.472 120 D HA -0.074 4.566 4.640 -0.000 0.000 0.237 120 D C 1.090 177.303 176.300 -0.146 0.000 1.141 120 D CA 0.076 53.967 54.000 -0.181 0.000 0.875 120 D CB 0.790 41.515 40.800 -0.125 0.000 1.192 120 D HN 0.604 nan 8.370 nan 0.000 0.450 121 L N 5.465 126.612 121.223 -0.125 0.000 1.990 121 L HA -0.087 4.253 4.340 -0.000 0.000 0.213 121 L C -0.814 175.959 176.870 -0.162 0.000 1.072 121 L CA 1.849 56.574 54.840 -0.192 0.000 0.755 121 L CB -1.209 40.629 42.059 -0.369 0.000 0.889 121 L HN 0.576 nan 8.230 nan 0.000 0.432 122 P HA -0.103 nan 4.420 nan 0.000 0.223 122 P C 0.259 177.518 177.300 -0.068 0.000 1.144 122 P CA 1.199 64.246 63.100 -0.088 0.000 0.783 122 P CB -0.018 31.650 31.700 -0.053 0.000 0.771 123 D N -2.196 118.157 120.400 -0.079 0.000 2.340 123 D HA 0.243 4.883 4.640 -0.000 0.000 0.217 123 D C 1.452 177.717 176.300 -0.059 0.000 1.081 123 D CA 0.498 54.461 54.000 -0.061 0.000 0.842 123 D CB -0.151 40.602 40.800 -0.079 0.000 0.934 123 D HN 0.105 nan 8.370 nan 0.000 0.511 124 G N -0.271 108.486 108.800 -0.072 0.000 2.175 124 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.182 124 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.182 124 G C 0.754 175.612 174.900 -0.071 0.000 1.003 124 G CA -0.266 44.800 45.100 -0.056 0.000 0.666 124 G HN 0.553 nan 8.290 nan 0.000 0.506 125 G N -0.968 107.774 108.800 -0.096 0.000 2.621 125 G HA2 0.516 4.476 3.960 -0.000 0.000 0.271 125 G HA3 0.516 4.476 3.960 -0.000 0.000 0.271 125 G C -0.349 174.504 174.900 -0.078 0.000 1.236 125 G CA 0.053 45.122 45.100 -0.052 0.000 0.958 125 G HN 0.525 nan 8.290 nan 0.000 0.512 126 H N -0.293 118.598 119.070 -0.298 0.000 2.621 126 H HA 0.277 4.833 4.556 -0.000 0.000 0.360 126 H C 1.332 176.502 175.328 -0.262 0.000 1.163 126 H CA -0.756 55.071 56.048 -0.369 0.000 1.194 126 H CB 1.780 31.198 29.762 -0.573 0.000 1.649 126 H HN 0.274 nan 8.280 nan 0.000 0.532 127 L N 1.831 122.669 121.223 -0.641 0.000 1.997 127 L HA -0.256 4.084 4.340 -0.000 0.000 0.216 127 L C 2.563 179.497 176.870 0.107 0.000 1.074 127 L CA 2.303 57.000 54.840 -0.238 0.000 0.763 127 L CB -0.856 41.040 42.059 -0.272 0.000 0.890 127 L HN 0.730 nan 8.230 nan 0.000 0.434 128 T N -4.470 110.288 114.554 0.339 0.000 2.996 128 T HA -0.217 4.133 4.350 -0.000 0.000 0.271 128 T C 1.275 176.312 174.700 0.561 0.000 1.126 128 T CA 1.249 63.653 62.100 0.506 0.000 1.103 128 T CB -0.736 68.463 68.868 0.553 0.000 0.870 128 T HN 0.540 nan 8.240 nan 0.000 0.528 129 H N 1.059 120.308 119.070 0.298 0.000 2.539 129 H HA 0.459 5.015 4.556 -0.000 0.000 0.269 129 H C 1.159 176.519 175.328 0.054 0.000 0.980 129 H CA -0.395 55.746 56.048 0.155 0.000 1.152 129 H CB 0.142 29.963 29.762 0.098 0.000 1.407 129 H HN 0.636 nan 8.280 nan 0.000 0.564 130 G N 1.140 110.074 108.800 0.223 0.000 3.055 130 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.685 130 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.685 130 G C -1.645 173.403 174.900 0.246 0.000 1.212 130 G CA -0.920 44.285 45.100 0.177 0.000 0.822 130 G HN 0.156 nan 8.290 nan 0.000 0.610 131 F N 4.492 124.464 119.950 0.037 0.000 2.689 131 F HA 0.818 5.345 4.527 0.000 0.000 0.332 131 F C -0.354 175.456 175.800 0.017 0.000 1.209 131 F CA -1.091 56.915 58.000 0.009 0.000 1.028 131 F CB 1.540 40.537 39.000 -0.006 0.000 1.291 131 F HN 0.977 nan 8.300 nan 0.000 0.500 132 M N 3.344 122.714 119.600 -0.383 0.000 2.644 132 M HA 0.547 5.027 4.480 -0.000 0.000 0.273 132 M C -0.855 175.224 176.300 -0.369 0.000 1.253 132 M CA -0.249 54.776 55.300 -0.458 0.000 0.852 132 M CB 2.157 34.656 32.600 -0.167 0.000 1.708 132 M HN 0.439 nan 8.290 nan 0.000 0.471 133 T N -2.835 111.543 114.554 -0.293 0.000 2.987 133 T HA 0.378 4.728 4.350 -0.000 0.000 0.248 133 T C 0.246 174.894 174.700 -0.087 0.000 0.997 133 T CA -0.049 61.958 62.100 -0.156 0.000 1.013 133 T CB 0.201 68.983 68.868 -0.143 0.000 1.077 133 T HN 0.698 nan 8.240 nan 0.000 0.483 134 K N 1.086 121.436 120.400 -0.083 0.000 2.449 134 K HA 0.574 4.894 4.320 -0.000 0.000 0.257 134 K C -0.028 176.518 176.600 -0.090 0.000 0.989 134 K CA -0.348 55.888 56.287 -0.085 0.000 0.916 134 K CB 2.034 34.525 32.500 -0.015 0.000 1.136 134 K HN 0.158 nan 8.250 nan 0.000 0.439 135 I N 0.203 120.668 120.570 -0.175 0.000 2.368 135 I HA -0.095 4.075 4.170 -0.000 0.000 0.238 135 I C 1.226 177.367 176.117 0.041 0.000 1.076 135 I CA 0.403 61.642 61.300 -0.102 0.000 1.397 135 I CB 0.063 37.925 38.000 -0.229 0.000 1.141 135 I HN 0.441 nan 8.210 nan 0.000 0.430 136 S N 1.647 117.417 115.700 0.117 0.000 2.562 136 S HA 0.224 4.694 4.470 -0.000 0.000 0.281 136 S C 0.880 175.589 174.600 0.183 0.000 1.333 136 S CA -0.381 57.938 58.200 0.198 0.000 1.052 136 S CB 0.981 64.344 63.200 0.272 0.000 0.884 136 S HN 0.314 nan 8.310 nan 0.000 0.506 137 A N 4.660 127.603 122.820 0.205 0.000 2.167 137 A HA 0.152 4.472 4.320 -0.000 0.000 0.220 137 A C 1.698 179.525 177.584 0.407 0.000 1.548 137 A CA 0.846 53.028 52.037 0.240 0.000 1.583 137 A CB -1.677 17.428 19.000 0.174 0.000 0.761 137 A HN 1.225 nan 8.150 nan 0.000 0.627 138 S N -0.859 114.977 115.700 0.228 0.000 2.602 138 S HA -0.287 4.183 4.470 -0.000 0.000 0.338 138 S C 1.148 175.813 174.600 0.109 0.000 1.389 138 S CA 2.089 60.379 58.200 0.150 0.000 1.191 138 S CB -0.942 62.310 63.200 0.086 0.000 0.636 138 S HN 0.767 nan 8.310 nan 0.000 0.528 139 I N 0.700 121.330 120.570 0.101 0.000 3.680 139 I HA 0.064 4.234 4.170 -0.000 0.000 0.306 139 I C 0.490 176.573 176.117 -0.057 0.000 1.260 139 I CA -0.291 61.031 61.300 0.037 0.000 1.201 139 I CB -0.557 37.468 38.000 0.042 0.000 1.009 139 I HN 0.162 nan 8.210 nan 0.000 0.467 140 F N 1.775 121.670 119.950 -0.091 0.000 1.946 140 F HA -0.262 4.265 4.527 0.000 0.000 0.163 140 F C 1.190 177.004 175.800 0.023 0.000 0.539 140 F CA 0.703 58.657 58.000 -0.076 0.000 0.739 140 F CB 0.015 38.949 39.000 -0.110 0.000 0.784 140 F HN 0.152 nan 8.300 nan 0.000 0.661 141 E N 0.969 121.346 120.200 0.295 0.000 2.081 141 E HA 0.261 4.611 4.350 -0.000 0.000 0.276 141 E C -0.508 176.294 176.600 0.337 0.000 0.950 141 E CA -0.373 56.194 56.400 0.277 0.000 0.776 141 E CB 1.386 31.233 29.700 0.245 0.000 1.094 141 E HN 0.481 nan 8.360 nan 0.000 0.402 142 S N 2.760 118.620 115.700 0.267 0.000 2.501 142 S HA 0.758 5.228 4.470 -0.000 0.000 0.301 142 S C -0.055 174.578 174.600 0.055 0.000 1.096 142 S CA -0.890 57.424 58.200 0.190 0.000 1.063 142 S CB 1.800 65.053 63.200 0.089 0.000 1.042 142 S HN 0.485 nan 8.310 nan 0.000 0.494 143 M N 2.679 122.178 119.600 -0.169 0.000 2.326 143 M HA 0.655 5.135 4.480 -0.000 0.000 0.292 143 M C -0.945 175.189 176.300 -0.275 0.000 1.081 143 M CA -0.572 54.457 55.300 -0.451 0.000 0.919 143 M CB 2.053 33.870 32.600 -1.305 0.000 1.634 143 M HN 1.018 nan 8.290 nan 0.000 0.451 144 A N 3.162 125.864 122.820 -0.197 0.000 2.279 144 A HA 0.735 5.055 4.320 -0.000 0.000 0.303 144 A C -1.600 175.912 177.584 -0.120 0.000 1.108 144 A CA -0.372 51.556 52.037 -0.182 0.000 0.830 144 A CB 0.482 19.390 19.000 -0.155 0.000 1.106 144 A HN 0.826 nan 8.150 nan 0.000 0.493 145 Y N -0.642 119.584 120.300 -0.124 0.000 2.393 145 Y HA 0.729 5.279 4.550 -0.000 0.000 0.341 145 Y C -0.195 175.626 175.900 -0.130 0.000 0.988 145 Y CA -1.168 56.850 58.100 -0.136 0.000 1.078 145 Y CB 1.014 39.379 38.460 -0.159 0.000 1.203 145 Y HN 0.620 nan 8.280 nan 0.000 0.453 146 K N 2.402 122.829 120.400 0.046 0.000 2.267 146 K HA 0.721 5.041 4.320 -0.000 0.000 0.236 146 K C -0.511 176.102 176.600 0.022 0.000 1.030 146 K CA -1.138 55.142 56.287 -0.011 0.000 0.930 146 K CB 1.814 34.305 32.500 -0.015 0.000 1.182 146 K HN 0.662 nan 8.250 nan 0.000 0.474 147 V N -1.511 118.407 119.914 0.006 0.000 2.966 147 V HA 0.340 4.460 4.120 -0.000 0.000 0.317 147 V C 0.369 176.499 176.094 0.059 0.000 1.070 147 V CA -0.979 61.348 62.300 0.045 0.000 1.008 147 V CB 1.486 33.352 31.823 0.071 0.000 1.070 147 V HN 0.743 nan 8.190 nan 0.000 0.457 148 N N 0.860 119.619 118.700 0.099 0.000 2.285 148 N HA -0.024 4.716 4.740 -0.000 0.000 0.278 148 N C 0.621 176.174 175.510 0.071 0.000 1.289 148 N CA 0.769 53.872 53.050 0.088 0.000 0.934 148 N CB -0.124 38.437 38.487 0.124 0.000 1.048 148 N HN 0.914 nan 8.380 nan 0.000 0.499 149 D N -1.428 119.002 120.400 0.050 0.000 3.224 149 D HA -0.234 4.406 4.640 -0.000 0.000 0.190 149 D C 0.901 177.247 176.300 0.076 0.000 1.260 149 D CA 1.753 55.783 54.000 0.051 0.000 0.787 149 D CB -0.875 39.952 40.800 0.045 0.000 0.914 149 D HN 0.735 nan 8.370 nan 0.000 0.380 150 T N -6.998 107.619 114.554 0.106 0.000 3.074 150 T HA 0.392 4.742 4.350 -0.000 0.000 0.258 150 T C 1.566 176.327 174.700 0.101 0.000 0.891 150 T CA 0.857 63.064 62.100 0.177 0.000 0.867 150 T CB 0.787 69.845 68.868 0.317 0.000 1.261 150 T HN 0.363 nan 8.240 nan 0.000 0.537 151 G N 0.891 109.723 108.800 0.053 0.000 2.184 151 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 151 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 151 G C -0.174 174.700 174.900 -0.043 0.000 0.975 151 G CA 0.319 45.395 45.100 -0.039 0.000 0.642 151 G HN 0.657 nan 8.290 nan 0.000 0.536 152 Y N -0.020 120.375 120.300 0.157 0.000 2.335 152 Y HA 0.633 5.183 4.550 -0.000 0.000 0.323 152 Y C 1.470 177.506 175.900 0.228 0.000 1.224 152 Y CA -0.972 57.281 58.100 0.254 0.000 1.241 152 Y CB 0.743 39.313 38.460 0.183 0.000 1.235 152 Y HN 0.145 nan 8.280 nan 0.000 0.492 153 I N 2.443 123.264 120.570 0.419 0.000 2.692 153 I HA -0.089 4.081 4.170 -0.000 0.000 0.284 153 I C 0.334 176.486 176.117 0.058 0.000 1.159 153 I CA 0.422 61.752 61.300 0.050 0.000 1.423 153 I CB 0.337 38.151 38.000 -0.310 0.000 1.380 153 I HN 0.553 nan 8.210 nan 0.000 0.580 154 D N 6.123 126.501 120.400 -0.037 0.000 2.563 154 D HA 0.059 4.699 4.640 -0.000 0.000 0.222 154 D C 0.772 177.023 176.300 -0.082 0.000 1.145 154 D CA -0.110 53.899 54.000 0.015 0.000 1.001 154 D CB 0.150 40.963 40.800 0.022 0.000 1.049 154 D HN 0.321 nan 8.370 nan 0.000 0.515 155 Y N 0.562 120.832 120.300 -0.050 0.000 2.384 155 Y HA -0.174 4.376 4.550 -0.000 0.000 0.289 155 Y C 2.041 177.890 175.900 -0.086 0.000 1.152 155 Y CA 0.851 58.886 58.100 -0.108 0.000 1.258 155 Y CB 0.047 38.447 38.460 -0.100 0.000 0.979 155 Y HN 0.316 nan 8.280 nan 0.000 0.549 156 D N -0.395 120.056 120.400 0.084 0.000 2.103 156 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 156 D C 2.185 178.486 176.300 0.001 0.000 0.978 156 D CA 0.978 55.000 54.000 0.036 0.000 0.829 156 D CB -0.137 40.683 40.800 0.034 0.000 0.981 156 D HN 0.157 nan 8.370 nan 0.000 0.464 157 R N 0.910 121.405 120.500 -0.009 0.000 2.148 157 R HA -0.052 4.288 4.340 -0.000 0.000 0.223 157 R C 2.043 178.317 176.300 -0.044 0.000 1.088 157 R CA 0.436 56.525 56.100 -0.019 0.000 0.985 157 R CB -0.699 29.596 30.300 -0.009 0.000 0.880 157 R HN 0.141 nan 8.270 nan 0.000 0.451 158 L N 0.641 121.807 121.223 -0.094 0.000 2.044 158 L HA -0.002 4.338 4.340 -0.000 0.000 0.205 158 L C 2.039 178.852 176.870 -0.096 0.000 1.075 158 L CA 2.034 56.782 54.840 -0.152 0.000 0.747 158 L CB -0.795 41.026 42.059 -0.397 0.000 0.903 158 L HN 0.336 nan 8.230 nan 0.000 0.435 159 E N -0.412 119.747 120.200 -0.068 0.000 2.070 159 E HA -0.283 4.067 4.350 -0.000 0.000 0.197 159 E C 1.987 178.573 176.600 -0.023 0.000 1.004 159 E CA 1.916 58.297 56.400 -0.032 0.000 0.805 159 E CB -0.110 29.584 29.700 -0.009 0.000 0.744 159 E HN 0.670 nan 8.360 nan 0.000 0.451 160 E N -0.087 120.100 120.200 -0.020 0.000 2.051 160 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 160 E C 2.020 178.607 176.600 -0.022 0.000 0.991 160 E CA 1.128 57.518 56.400 -0.017 0.000 0.799 160 E CB -0.104 29.589 29.700 -0.012 0.000 0.748 160 E HN 0.230 nan 8.360 nan 0.000 0.449 161 N N 0.758 119.444 118.700 -0.023 0.000 2.244 161 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 161 N C 1.572 177.083 175.510 0.001 0.000 1.016 161 N CA 1.108 54.146 53.050 -0.020 0.000 0.866 161 N CB -0.312 38.156 38.487 -0.033 0.000 0.980 161 N HN 0.145 nan 8.380 nan 0.000 0.430 162 A N 1.134 123.955 122.820 0.003 0.000 1.978 162 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 162 A C 2.110 179.670 177.584 -0.039 0.000 1.170 162 A CA 1.189 53.245 52.037 0.033 0.000 0.636 162 A CB -0.360 18.652 19.000 0.020 0.000 0.810 162 A HN 0.245 nan 8.150 nan 0.000 0.448 163 R N -0.797 119.662 120.500 -0.069 0.000 2.189 163 R HA 0.067 4.407 4.340 -0.000 0.000 0.223 163 R C 1.569 177.681 176.300 -0.312 0.000 1.092 163 R CA 1.082 57.105 56.100 -0.128 0.000 0.989 163 R CB -0.273 29.998 30.300 -0.049 0.000 0.876 163 R HN 0.518 nan 8.270 nan 0.000 0.457 164 L N -1.617 119.470 121.223 -0.227 0.000 2.357 164 L HA 0.064 4.404 4.340 -0.000 0.000 0.211 164 L C 1.745 178.486 176.870 -0.216 0.000 1.075 164 L CA 0.226 54.938 54.840 -0.213 0.000 0.830 164 L CB -0.083 41.951 42.059 -0.042 0.000 0.996 164 L HN 0.057 nan 8.230 nan 0.000 0.467 165 F N -0.045 119.731 119.950 -0.290 0.000 2.473 165 F HA 0.080 4.607 4.527 0.000 0.000 0.294 165 F C 0.781 176.547 175.800 -0.058 0.000 1.103 165 F CA 0.156 58.080 58.000 -0.127 0.000 1.442 165 F CB 0.137 39.110 39.000 -0.045 0.000 1.097 165 F HN 0.133 nan 8.300 nan 0.000 0.547 166 H N -0.008 119.081 119.070 0.032 0.000 2.765 166 H HA -0.102 4.454 4.556 0.000 0.000 0.332 166 H C -2.298 172.937 175.328 -0.154 0.000 1.180 166 H CA 0.397 56.402 56.048 -0.071 0.000 1.142 166 H CB -2.221 27.473 29.762 -0.113 0.000 1.576 166 H HN 0.227 nan 8.280 nan 0.000 0.420 167 P HA 0.082 nan 4.420 nan 0.000 0.275 167 P C 0.821 178.143 177.300 0.037 0.000 1.227 167 P CA -0.236 62.900 63.100 0.061 0.000 0.781 167 P CB 1.301 33.141 31.700 0.233 0.000 0.906 168 K N 1.247 121.658 120.400 0.018 0.000 2.314 168 K HA 0.177 4.497 4.320 -0.000 0.000 0.198 168 K C 0.597 177.257 176.600 0.101 0.000 1.045 168 K CA 0.368 56.675 56.287 0.034 0.000 0.988 168 K CB 0.229 32.748 32.500 0.032 0.000 0.783 168 K HN 0.422 nan 8.250 nan 0.000 0.484 169 L N 0.712 122.001 121.223 0.109 0.000 2.526 169 L HA 0.447 4.787 4.340 -0.000 0.000 0.263 169 L C -1.756 175.197 176.870 0.138 0.000 0.943 169 L CA -0.613 54.322 54.840 0.158 0.000 0.859 169 L CB 1.732 43.881 42.059 0.150 0.000 1.313 169 L HN -0.135 nan 8.230 nan 0.000 0.406 170 I N 5.157 125.824 120.570 0.161 0.000 2.404 170 I HA 0.428 4.598 4.170 -0.000 0.000 0.293 170 I C -0.492 175.709 176.117 0.140 0.000 0.992 170 I CA -0.598 60.793 61.300 0.151 0.000 1.149 170 I CB 2.009 40.084 38.000 0.124 0.000 1.315 170 I HN 0.467 nan 8.210 nan 0.000 0.446 171 I N 5.349 125.988 120.570 0.114 0.000 2.315 171 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 171 I C 0.397 176.543 176.117 0.048 0.000 1.006 171 I CA -0.314 60.988 61.300 0.003 0.000 1.265 171 I CB 1.503 39.344 38.000 -0.266 0.000 1.387 171 I HN 0.617 nan 8.210 nan 0.000 0.475 172 A N 5.668 128.535 122.820 0.079 0.000 2.838 172 A HA 0.768 5.088 4.320 -0.000 0.000 0.337 172 A C 0.179 177.855 177.584 0.154 0.000 1.383 172 A CA -0.346 51.776 52.037 0.141 0.000 0.985 172 A CB -0.075 19.093 19.000 0.280 0.000 1.157 172 A HN 0.887 nan 8.150 nan 0.000 0.497 173 G N 0.379 109.236 108.800 0.095 0.000 2.702 173 G HA2 0.614 4.574 3.960 -0.000 0.000 0.296 173 G HA3 0.614 4.574 3.960 -0.000 0.000 0.296 173 G C -0.700 174.355 174.900 0.258 0.000 1.463 173 G CA 0.179 45.398 45.100 0.197 0.000 0.890 173 G HN 1.008 nan 8.290 nan 0.000 0.534 174 T N -1.826 112.855 114.554 0.212 0.000 2.901 174 T HA 0.750 5.100 4.350 -0.000 0.000 0.293 174 T C 0.440 175.191 174.700 0.086 0.000 1.084 174 T CA -0.265 61.914 62.100 0.131 0.000 1.008 174 T CB 2.062 70.979 68.868 0.082 0.000 1.170 174 T HN 0.406 nan 8.240 nan 0.000 0.509 175 S N -0.683 115.008 115.700 -0.014 0.000 2.549 175 S HA 0.273 4.743 4.470 -0.000 0.000 0.225 175 S C 0.316 174.717 174.600 -0.331 0.000 1.039 175 S CA -0.272 57.842 58.200 -0.142 0.000 0.942 175 S CB 0.336 63.578 63.200 0.069 0.000 0.881 175 S HN 0.898 nan 8.310 nan 0.000 0.503 176 C N 2.028 121.237 119.300 -0.153 0.000 3.432 176 C HA 0.586 5.046 4.460 -0.000 0.000 0.242 176 C C -1.745 173.256 174.990 0.018 0.000 1.152 176 C CA -0.415 58.531 59.018 -0.120 0.000 1.242 176 C CB -0.973 26.718 27.740 -0.082 0.000 1.802 176 C HN 0.482 nan 8.230 nan 0.000 0.577 177 Y N 2.512 122.716 120.300 -0.161 0.000 2.361 177 Y HA 0.422 4.972 4.550 0.000 0.000 0.328 177 Y C 0.804 176.637 175.900 -0.111 0.000 1.044 177 Y CA -0.149 57.882 58.100 -0.116 0.000 1.085 177 Y CB 1.925 40.346 38.460 -0.064 0.000 1.194 177 Y HN 0.460 nan 8.280 nan 0.000 0.438 178 S N 4.131 119.595 115.700 -0.393 0.000 2.603 178 S HA 0.317 4.787 4.470 -0.000 0.000 0.220 178 S C 0.387 174.772 174.600 -0.359 0.000 0.967 178 S CA -0.089 57.914 58.200 -0.328 0.000 0.920 178 S CB -0.076 62.949 63.200 -0.292 0.000 0.773 178 S HN 0.444 nan 8.310 nan 0.000 0.529 179 R N 1.412 121.539 120.500 -0.621 0.000 2.902 179 R HA 0.492 4.832 4.340 -0.000 0.000 0.258 179 R C -0.537 175.763 176.300 0.000 0.000 1.071 179 R CA -0.841 55.054 56.100 -0.341 0.000 1.024 179 R CB 0.228 30.268 30.300 -0.434 0.000 1.184 179 R HN 0.205 nan 8.270 nan 0.000 0.492 180 N N 0.898 119.655 118.700 0.095 0.000 2.503 180 N HA 0.216 4.956 4.740 -0.000 0.000 0.267 180 N C -0.249 175.361 175.510 0.168 0.000 1.214 180 N CA -0.085 53.050 53.050 0.142 0.000 0.959 180 N CB 0.765 39.315 38.487 0.105 0.000 1.142 180 N HN 0.251 nan 8.380 nan 0.000 0.455 181 L N 0.784 121.996 121.223 -0.019 0.000 2.289 181 L HA 0.165 4.505 4.340 -0.000 0.000 0.285 181 L C 0.691 177.299 176.870 -0.437 0.000 1.049 181 L CA -0.666 54.039 54.840 -0.225 0.000 0.804 181 L CB 0.883 42.580 42.059 -0.603 0.000 1.195 181 L HN 0.342 nan 8.230 nan 0.000 0.428 182 D N 2.430 122.681 120.400 -0.248 0.000 2.498 182 D HA -0.007 4.633 4.640 -0.000 0.000 0.229 182 D C 0.782 176.895 176.300 -0.312 0.000 1.188 182 D CA 0.186 53.968 54.000 -0.364 0.000 1.028 182 D CB 0.248 40.602 40.800 -0.743 0.000 1.087 182 D HN 0.347 nan 8.370 nan 0.000 0.510 183 Y N 0.951 121.138 120.300 -0.188 0.000 2.224 183 Y HA -0.099 4.451 4.550 -0.000 0.000 0.289 183 Y C 2.570 178.180 175.900 -0.483 0.000 1.146 183 Y CA 1.077 59.029 58.100 -0.246 0.000 1.182 183 Y CB -0.068 38.295 38.460 -0.162 0.000 0.983 183 Y HN 0.409 nan 8.280 nan 0.000 0.524 184 G N -0.172 108.187 108.800 -0.736 0.000 2.422 184 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 184 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 184 G C 1.661 176.471 174.900 -0.150 0.000 1.146 184 G CA 1.081 45.882 45.100 -0.497 0.000 0.769 184 G HN 0.213 nan 8.290 nan 0.000 0.547 185 R N 0.418 120.816 120.500 -0.171 0.000 2.062 185 R HA 0.180 4.520 4.340 -0.000 0.000 0.229 185 R C 2.525 178.822 176.300 -0.005 0.000 1.128 185 R CA 0.950 56.991 56.100 -0.099 0.000 0.960 185 R CB -0.857 29.318 30.300 -0.209 0.000 0.855 185 R HN 0.367 nan 8.270 nan 0.000 0.432 186 L N 0.361 121.599 121.223 0.025 0.000 2.079 186 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 186 L C 2.550 179.456 176.870 0.060 0.000 1.081 186 L CA 1.559 56.431 54.840 0.053 0.000 0.752 186 L CB -0.463 41.634 42.059 0.062 0.000 0.896 186 L HN 0.180 nan 8.230 nan 0.000 0.433 187 R N 0.955 121.495 120.500 0.067 0.000 2.096 187 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 187 R C 2.084 178.437 176.300 0.088 0.000 1.127 187 R CA 1.569 57.726 56.100 0.095 0.000 0.968 187 R CB -0.227 30.148 30.300 0.125 0.000 0.861 187 R HN 0.251 nan 8.270 nan 0.000 0.440 188 K N -0.096 120.340 120.400 0.060 0.000 2.025 188 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 188 K C 2.122 178.750 176.600 0.047 0.000 1.049 188 K CA 1.709 58.027 56.287 0.052 0.000 0.933 188 K CB -0.234 32.284 32.500 0.031 0.000 0.714 188 K HN 0.193 nan 8.250 nan 0.000 0.438 189 I N 1.290 121.883 120.570 0.038 0.000 2.208 189 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 189 I C 2.573 178.716 176.117 0.043 0.000 1.097 189 I CA 1.184 62.500 61.300 0.027 0.000 1.363 189 I CB -0.521 37.480 38.000 0.002 0.000 1.051 189 I HN 0.174 nan 8.210 nan 0.000 0.413 190 A N 0.817 123.679 122.820 0.070 0.000 1.845 190 A HA -0.245 4.075 4.320 -0.000 0.000 0.215 190 A C 1.983 179.612 177.584 0.076 0.000 1.195 190 A CA 2.078 54.172 52.037 0.095 0.000 0.616 190 A CB -0.721 18.383 19.000 0.173 0.000 0.832 190 A HN 0.355 nan 8.150 nan 0.000 0.443 191 D N -0.621 119.836 120.400 0.094 0.000 2.190 191 D HA -0.185 4.455 4.640 -0.000 0.000 0.200 191 D C 1.769 178.089 176.300 0.032 0.000 0.992 191 D CA 1.459 55.498 54.000 0.066 0.000 0.854 191 D CB -0.360 40.488 40.800 0.079 0.000 0.936 191 D HN 0.740 nan 8.370 nan 0.000 0.462 192 E N 0.134 120.354 120.200 0.034 0.000 2.204 192 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 192 E C 0.890 177.506 176.600 0.026 0.000 0.989 192 E CA 0.609 57.024 56.400 0.026 0.000 0.824 192 E CB 0.225 29.940 29.700 0.025 0.000 0.756 192 E HN 0.178 nan 8.360 nan 0.000 0.477 193 N N -0.880 117.836 118.700 0.028 0.000 2.187 193 N HA 0.066 4.806 4.740 -0.000 0.000 0.212 193 N C 0.521 176.032 175.510 0.002 0.000 1.152 193 N CA 0.689 53.761 53.050 0.037 0.000 0.872 193 N CB 1.559 40.080 38.487 0.056 0.000 1.025 193 N HN 0.223 nan 8.380 nan 0.000 0.514 194 G N 1.025 109.806 108.800 -0.031 0.000 2.168 194 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 194 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 194 G C 0.290 175.085 174.900 -0.174 0.000 0.997 194 G CA 0.553 45.593 45.100 -0.101 0.000 0.708 194 G HN 0.577 nan 8.290 nan 0.000 0.520 195 A N -0.948 121.814 122.820 -0.098 0.000 2.271 195 A HA 0.780 5.100 4.320 -0.000 0.000 0.288 195 A C -0.123 177.402 177.584 -0.097 0.000 1.094 195 A CA -0.568 51.416 52.037 -0.089 0.000 0.828 195 A CB 0.660 19.681 19.000 0.035 0.000 1.091 195 A HN 0.526 nan 8.150 nan 0.000 0.493 196 Y N -0.382 119.949 120.300 0.052 0.000 2.299 196 Y HA 0.430 4.980 4.550 -0.000 0.000 0.326 196 Y C 0.137 176.184 175.900 0.245 0.000 1.164 196 Y CA -0.188 57.973 58.100 0.102 0.000 1.234 196 Y CB 1.382 39.869 38.460 0.046 0.000 1.219 196 Y HN 0.502 nan 8.280 nan 0.000 0.497 197 L N 5.620 127.227 121.223 0.641 0.000 2.277 197 L HA 0.452 4.792 4.340 -0.000 0.000 0.284 197 L C -0.698 176.342 176.870 0.284 0.000 1.028 197 L CA -0.420 54.631 54.840 0.352 0.000 0.835 197 L CB 0.360 42.559 42.059 0.233 0.000 1.215 197 L HN 0.694 nan 8.230 nan 0.000 0.425 198 M N 5.021 124.749 119.600 0.213 0.000 2.129 198 M HA 0.719 5.199 4.480 -0.000 0.000 0.348 198 M C -0.657 175.704 176.300 0.102 0.000 1.116 198 M CA -0.379 55.008 55.300 0.144 0.000 1.022 198 M CB 1.222 33.899 32.600 0.129 0.000 1.599 198 M HN 0.745 nan 8.290 nan 0.000 0.449 199 A N 3.401 126.253 122.820 0.053 0.000 2.312 199 A HA 0.486 4.806 4.320 -0.000 0.000 0.328 199 A C -0.966 176.627 177.584 0.015 0.000 1.158 199 A CA -0.544 51.524 52.037 0.052 0.000 0.821 199 A CB 0.783 19.747 19.000 -0.061 0.000 1.170 199 A HN 0.788 nan 8.150 nan 0.000 0.490 200 D N 2.897 123.340 120.400 0.070 0.000 2.432 200 D HA 0.240 4.880 4.640 -0.000 0.000 0.265 200 D C 0.524 176.893 176.300 0.114 0.000 1.160 200 D CA -0.319 53.740 54.000 0.099 0.000 0.911 200 D CB 0.520 41.451 40.800 0.218 0.000 1.052 200 D HN 0.542 nan 8.370 nan 0.000 0.508 201 M N 0.808 120.437 119.600 0.047 0.000 2.608 201 M HA 0.354 4.834 4.480 -0.000 0.000 0.224 201 M C 1.241 177.589 176.300 0.081 0.000 1.204 201 M CA -0.243 55.099 55.300 0.071 0.000 0.984 201 M CB 0.524 33.116 32.600 -0.012 0.000 1.691 201 M HN 0.096 nan 8.290 nan 0.000 0.469 202 A N 0.731 123.591 122.820 0.067 0.000 1.903 202 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 202 A C 1.774 179.339 177.584 -0.033 0.000 1.191 202 A CA 2.290 54.322 52.037 -0.007 0.000 0.638 202 A CB -1.149 17.816 19.000 -0.058 0.000 0.823 202 A HN 0.754 nan 8.150 nan 0.000 0.451 203 H N -0.749 118.345 119.070 0.041 0.000 2.470 203 H HA 0.125 4.681 4.556 -0.000 0.000 0.289 203 H C 1.603 176.882 175.328 -0.081 0.000 1.033 203 H CA 1.544 57.632 56.048 0.066 0.000 1.331 203 H CB 0.035 29.930 29.762 0.222 0.000 1.414 203 H HN 0.662 nan 8.280 nan 0.000 0.545 204 I N -1.635 118.995 120.570 0.100 0.000 4.081 204 I HA 0.206 4.376 4.170 -0.000 0.000 0.333 204 I C 1.733 177.893 176.117 0.072 0.000 1.413 204 I CA 0.200 61.515 61.300 0.025 0.000 1.110 204 I CB 0.408 38.487 38.000 0.132 0.000 1.082 204 I HN 0.049 nan 8.210 nan 0.000 0.402 205 S N 1.942 117.702 115.700 0.100 0.000 2.372 205 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 205 S C 2.020 176.772 174.600 0.254 0.000 1.044 205 S CA 1.696 60.029 58.200 0.221 0.000 1.050 205 S CB -1.516 61.807 63.200 0.205 0.000 0.901 205 S HN 0.581 nan 8.310 nan 0.000 0.447 206 G N 1.540 110.447 108.800 0.178 0.000 2.422 206 G HA2 0.066 4.026 3.960 -0.000 0.000 0.218 206 G HA3 0.066 4.026 3.960 -0.000 0.000 0.218 206 G C 1.459 176.435 174.900 0.128 0.000 1.140 206 G CA 0.703 45.956 45.100 0.256 0.000 0.775 206 G HN 0.481 nan 8.290 nan 0.000 0.545 207 L N 0.425 121.663 121.223 0.024 0.000 2.093 207 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 207 L C 2.958 179.846 176.870 0.030 0.000 1.085 207 L CA 0.627 55.457 54.840 -0.017 0.000 0.755 207 L CB -0.596 41.446 42.059 -0.029 0.000 0.904 207 L HN 0.108 nan 8.230 nan 0.000 0.435 208 V N -0.591 119.376 119.914 0.088 0.000 2.270 208 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 208 V C 2.525 178.613 176.094 -0.010 0.000 1.043 208 V CA 1.324 63.689 62.300 0.109 0.000 1.014 208 V CB -0.314 31.672 31.823 0.272 0.000 0.645 208 V HN 0.158 nan 8.190 nan 0.000 0.447 209 V N 0.393 120.216 119.914 -0.153 0.000 2.380 209 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 209 V C 2.413 178.433 176.094 -0.122 0.000 1.063 209 V CA 2.190 64.264 62.300 -0.376 0.000 1.055 209 V CB -0.877 30.684 31.823 -0.437 0.000 0.657 209 V HN 0.585 nan 8.190 nan 0.000 0.455 210 A N -0.839 121.979 122.820 -0.003 0.000 2.251 210 A HA 0.428 4.748 4.320 -0.000 0.000 0.209 210 A C 1.771 179.340 177.584 -0.024 0.000 1.187 210 A CA 0.765 52.807 52.037 0.008 0.000 0.823 210 A CB -0.513 18.480 19.000 -0.012 0.000 0.846 210 A HN 1.242 nan 8.150 nan 0.000 0.486 211 G N -0.387 108.398 108.800 -0.025 0.000 2.323 211 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.292 211 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.292 211 G C 0.750 175.644 174.900 -0.011 0.000 1.040 211 G CA 0.883 45.975 45.100 -0.013 0.000 0.942 211 G HN 1.583 nan 8.290 nan 0.000 0.506 212 V N -2.952 116.954 119.914 -0.014 0.000 3.621 212 V HA 0.627 4.747 4.120 -0.000 0.000 0.285 212 V C 0.869 176.966 176.094 0.006 0.000 1.346 212 V CA 0.671 62.957 62.300 -0.022 0.000 1.104 212 V CB 0.073 31.861 31.823 -0.058 0.000 0.913 212 V HN 1.608 nan 8.190 nan 0.000 0.432 213 V N -4.469 115.465 119.914 0.033 0.000 3.048 213 V HA 0.718 4.838 4.120 -0.000 0.000 0.303 213 V C -3.088 173.062 176.094 0.093 0.000 1.214 213 V CA -2.301 60.041 62.300 0.070 0.000 0.984 213 V CB 1.205 33.086 31.823 0.096 0.000 1.054 213 V HN 0.091 nan 8.190 nan 0.000 0.430 214 P HA 0.159 nan 4.420 nan 0.000 0.266 214 P C -0.102 177.282 177.300 0.140 0.000 1.193 214 P CA 0.516 63.700 63.100 0.140 0.000 0.770 214 P CB 0.446 32.261 31.700 0.190 0.000 0.836 215 S N 2.633 118.386 115.700 0.089 0.000 2.562 215 S HA 0.294 4.764 4.470 -0.000 0.000 0.275 215 S C -1.367 173.131 174.600 -0.169 0.000 1.281 215 S CA -1.505 56.714 58.200 0.031 0.000 1.045 215 S CB 0.156 63.404 63.200 0.079 0.000 0.962 215 S HN 0.325 nan 8.310 nan 0.000 0.503 216 P HA 0.084 nan 4.420 nan 0.000 0.235 216 P C 0.720 177.621 177.300 -0.665 0.000 1.177 216 P CA 0.520 62.977 63.100 -1.071 0.000 0.785 216 P CB -0.053 30.936 31.700 -1.185 0.000 0.885 217 F N 0.821 120.542 119.950 -0.382 0.000 2.771 217 F HA 0.026 4.553 4.527 -0.000 0.000 0.299 217 F C 2.311 178.059 175.800 -0.087 0.000 1.177 217 F CA 0.811 58.604 58.000 -0.345 0.000 1.450 217 F CB -0.421 38.167 39.000 -0.685 0.000 1.114 217 F HN 0.019 nan 8.300 nan 0.000 0.587 218 E N -1.029 119.142 120.200 -0.048 0.000 2.340 218 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 218 E C 1.396 177.754 176.600 -0.402 0.000 0.996 218 E CA 0.517 56.796 56.400 -0.202 0.000 0.869 218 E CB 0.196 29.693 29.700 -0.338 0.000 0.835 218 E HN 0.508 nan 8.360 nan 0.000 0.493 219 H N -1.900 117.174 119.070 0.006 0.000 3.400 219 H HA 0.198 4.754 4.556 -0.000 0.000 0.251 219 H C 0.496 175.781 175.328 -0.072 0.000 1.040 219 H CA -0.136 55.915 56.048 0.005 0.000 1.175 219 H CB 0.400 30.204 29.762 0.070 0.000 1.487 219 H HN 0.098 nan 8.280 nan 0.000 0.505 220 C N 1.555 120.880 119.300 0.041 0.000 2.459 220 C HA 0.144 4.604 4.460 -0.000 0.000 0.374 220 C C 1.781 176.770 174.990 -0.001 0.000 1.241 220 C CA -0.261 58.748 59.018 -0.015 0.000 2.352 220 C CB 0.669 28.392 27.740 -0.028 0.000 2.490 220 C HN 0.556 nan 8.230 nan 0.000 0.583 221 H N -0.228 118.936 119.070 0.156 0.000 2.415 221 H HA 0.211 4.767 4.556 0.000 0.000 0.297 221 H C 0.224 175.567 175.328 0.024 0.000 1.048 221 H CA 0.821 56.888 56.048 0.033 0.000 1.365 221 H CB 0.191 30.067 29.762 0.191 0.000 1.421 221 H HN 0.352 nan 8.280 nan 0.000 0.533 222 V N 1.008 121.075 119.914 0.255 0.000 2.841 222 V HA 0.332 4.452 4.120 -0.000 0.000 0.310 222 V C -0.999 175.195 176.094 0.166 0.000 1.090 222 V CA -0.877 61.579 62.300 0.260 0.000 0.930 222 V CB 2.942 34.845 31.823 0.134 0.000 1.014 222 V HN -0.114 nan 8.190 nan 0.000 0.425 223 V N 3.369 123.386 119.914 0.171 0.000 2.483 223 V HA 0.647 4.767 4.120 -0.000 0.000 0.297 223 V C 0.063 176.224 176.094 0.112 0.000 1.027 223 V CA -0.387 61.866 62.300 -0.079 0.000 0.855 223 V CB 2.282 33.657 31.823 -0.746 0.000 0.995 223 V HN 1.049 nan 8.190 nan 0.000 0.424 224 T N 0.761 115.345 114.554 0.050 0.000 2.940 224 T HA 0.875 5.225 4.350 -0.000 0.000 0.288 224 T C -0.351 174.386 174.700 0.061 0.000 1.033 224 T CA -0.691 61.454 62.100 0.075 0.000 1.033 224 T CB 2.212 71.093 68.868 0.022 0.000 1.079 224 T HN 0.774 nan 8.240 nan 0.000 0.496 225 T N 0.286 114.883 114.554 0.071 0.000 2.775 225 T HA 0.574 4.924 4.350 -0.000 0.000 0.320 225 T C -0.490 174.234 174.700 0.039 0.000 1.597 225 T CA -0.228 61.904 62.100 0.052 0.000 1.022 225 T CB 1.204 70.119 68.868 0.079 0.000 1.485 225 T HN 1.220 nan 8.240 nan 0.000 0.494 226 T N -0.277 114.268 114.554 -0.015 0.000 2.824 226 T HA 0.513 4.863 4.350 -0.000 0.000 0.277 226 T C 1.272 175.987 174.700 0.025 0.000 0.975 226 T CA 0.308 62.387 62.100 -0.035 0.000 0.966 226 T CB 0.915 69.567 68.868 -0.360 0.000 1.054 226 T HN 0.836 nan 8.240 nan 0.000 0.533 227 T N -3.088 111.553 114.554 0.146 0.000 3.044 227 T HA 0.231 4.581 4.350 -0.000 0.000 0.260 227 T C 0.755 175.566 174.700 0.185 0.000 1.019 227 T CA -0.090 62.102 62.100 0.153 0.000 0.921 227 T CB -0.695 68.258 68.868 0.142 0.000 1.053 227 T HN 0.934 nan 8.240 nan 0.000 0.533 228 H N 0.687 119.785 119.070 0.047 0.000 3.397 228 H HA 0.711 5.267 4.556 -0.000 0.000 0.155 228 H C 0.788 176.140 175.328 0.041 0.000 1.557 228 H CA -1.192 54.884 56.048 0.046 0.000 1.675 228 H CB 0.273 30.056 29.762 0.034 0.000 1.056 228 H HN -0.047 nan 8.280 nan 0.000 0.889 229 K N -1.572 118.845 120.400 0.029 0.000 1.844 229 K HA -0.290 4.029 4.320 -0.000 0.000 0.160 229 K C 1.617 178.233 176.600 0.026 0.000 1.448 229 K CA 1.826 58.072 56.287 -0.067 0.000 0.446 229 K CB -1.740 30.584 32.500 -0.293 0.000 0.635 229 K HN 0.869 nan 8.250 nan 0.000 0.848 230 T N -0.199 114.342 114.554 -0.023 0.000 3.051 230 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 230 T C 1.599 176.445 174.700 0.244 0.000 1.127 230 T CA 1.545 63.684 62.100 0.065 0.000 1.107 230 T CB 0.026 68.828 68.868 -0.110 0.000 0.898 230 T HN 0.340 nan 8.240 nan 0.000 0.517 231 L N 0.722 122.070 121.223 0.208 0.000 2.492 231 L HA 0.448 4.788 4.340 -0.000 0.000 0.223 231 L C 1.539 178.552 176.870 0.237 0.000 1.132 231 L CA 0.619 55.620 54.840 0.268 0.000 0.850 231 L CB -0.788 41.368 42.059 0.161 0.000 0.966 231 L HN 0.332 nan 8.230 nan 0.000 0.454 232 R N -0.759 119.871 120.500 0.218 0.000 3.525 232 R HA -0.171 4.169 4.340 -0.000 0.000 0.276 232 R C 0.533 176.912 176.300 0.131 0.000 1.116 232 R CA 0.424 56.636 56.100 0.185 0.000 0.745 232 R CB -1.706 28.719 30.300 0.208 0.000 1.185 232 R HN 0.576 nan 8.270 nan 0.000 0.454 233 G N -0.661 108.215 108.800 0.127 0.000 2.828 233 G HA2 0.499 4.459 3.960 -0.000 0.000 0.244 233 G HA3 0.499 4.459 3.960 -0.000 0.000 0.244 233 G C 0.350 175.316 174.900 0.110 0.000 1.365 233 G CA -0.224 44.931 45.100 0.093 0.000 1.041 233 G HN 0.478 nan 8.290 nan 0.000 0.560 234 C N -1.685 117.657 119.300 0.070 0.000 2.480 234 C HA 0.716 5.176 4.460 -0.000 0.000 0.358 234 C C 0.744 175.743 174.990 0.015 0.000 1.309 234 C CA -1.263 57.775 59.018 0.034 0.000 2.465 234 C CB 0.031 27.776 27.740 0.008 0.000 2.379 234 C HN 0.651 nan 8.230 nan 0.000 0.642 235 R N 1.427 121.857 120.500 -0.118 0.000 2.421 235 R HA 0.527 4.867 4.340 -0.000 0.000 0.305 235 R C 0.213 176.488 176.300 -0.042 0.000 1.039 235 R CA 1.087 57.020 56.100 -0.277 0.000 1.003 235 R CB 0.175 30.221 30.300 -0.424 0.000 0.959 235 R HN 1.105 nan 8.270 nan 0.000 0.427 236 A N 1.526 124.407 122.820 0.102 0.000 2.452 236 A HA 0.660 4.980 4.320 -0.000 0.000 0.294 236 A C -1.240 176.429 177.584 0.143 0.000 1.010 236 A CA -0.346 51.751 52.037 0.100 0.000 0.613 236 A CB 0.954 19.986 19.000 0.053 0.000 1.363 236 A HN 0.725 nan 8.150 nan 0.000 0.463 237 G N -0.689 108.159 108.800 0.080 0.000 2.642 237 G HA2 0.702 4.662 3.960 -0.000 0.000 0.293 237 G HA3 0.702 4.662 3.960 -0.000 0.000 0.293 237 G C -0.959 173.944 174.900 0.006 0.000 1.341 237 G CA -0.638 44.498 45.100 0.059 0.000 0.916 237 G HN 0.747 nan 8.290 nan 0.000 0.474 238 M N 0.138 119.731 119.600 -0.012 0.000 2.619 238 M HA 0.545 5.025 4.480 -0.000 0.000 0.297 238 M C -1.206 175.037 176.300 -0.096 0.000 1.229 238 M CA -0.637 54.593 55.300 -0.115 0.000 0.860 238 M CB 3.054 35.507 32.600 -0.245 0.000 1.741 238 M HN 0.237 nan 8.290 nan 0.000 0.462 239 I N 1.835 122.311 120.570 -0.155 0.000 2.468 239 I HA 0.383 4.553 4.170 -0.000 0.000 0.284 239 I C -1.413 174.678 176.117 -0.043 0.000 1.038 239 I CA -0.312 60.985 61.300 -0.005 0.000 1.083 239 I CB 1.180 39.223 38.000 0.071 0.000 1.223 239 I HN 0.475 nan 8.210 nan 0.000 0.443 240 F N 6.402 126.408 119.950 0.093 0.000 2.385 240 F HA 0.524 5.051 4.527 0.000 0.000 0.336 240 F C -0.066 175.928 175.800 0.323 0.000 1.100 240 F CA -0.398 57.652 58.000 0.084 0.000 1.116 240 F CB 1.017 40.120 39.000 0.171 0.000 1.166 240 F HN 0.300 nan 8.300 nan 0.000 0.511 241 Y N -0.285 120.376 120.300 0.603 0.000 2.562 241 Y HA 0.688 5.238 4.550 0.000 0.000 0.345 241 Y C -0.638 175.181 175.900 -0.135 0.000 1.045 241 Y CA -1.949 56.296 58.100 0.241 0.000 1.028 241 Y CB 0.676 39.151 38.460 0.025 0.000 1.297 241 Y HN 0.305 nan 8.280 nan 0.000 0.463 242 R N 1.844 122.005 120.500 -0.565 0.000 2.641 242 R HA 0.421 4.761 4.340 -0.000 0.000 0.269 242 R C -0.654 175.359 176.300 -0.478 0.000 1.074 242 R CA -0.367 55.090 56.100 -1.071 0.000 1.133 242 R CB 0.449 29.781 30.300 -1.613 0.000 1.029 242 R HN 0.880 nan 8.270 nan 0.000 0.488 243 R N 1.672 121.955 120.500 -0.362 0.000 2.507 243 R HA 0.251 4.591 4.340 -0.000 0.000 0.298 243 R C -1.094 175.257 176.300 0.084 0.000 1.087 243 R CA -0.546 55.541 56.100 -0.023 0.000 0.917 243 R CB 1.204 31.527 30.300 0.039 0.000 1.173 243 R HN 0.802 nan 8.270 nan 0.000 0.472 249 Y N -0.076 120.222 120.300 -0.004 0.000 2.837 249 Y HA 0.453 5.003 4.550 -0.000 0.000 0.498 249 Y C 1.821 177.713 175.900 -0.013 0.000 1.430 249 Y CA 2.283 60.382 58.100 -0.001 0.000 2.159 249 Y CB 0.235 38.688 38.460 -0.012 0.000 1.806 249 Y HN 1.129 nan 8.280 nan 0.000 0.672 250 E N -2.182 117.738 120.200 -0.466 0.000 3.899 250 E HA -0.287 4.063 4.350 -0.000 0.000 0.148 250 E C 1.403 177.728 176.600 -0.458 0.000 0.913 250 E CA 0.859 56.823 56.400 -0.726 0.000 2.802 250 E CB -1.862 27.650 29.700 -0.312 0.000 1.466 250 E HN 0.343 nan 8.360 nan 0.000 0.652 251 S N 0.914 116.466 115.700 -0.247 0.000 2.672 251 S HA -0.087 4.383 4.470 -0.000 0.000 0.250 251 S C 1.664 176.175 174.600 -0.149 0.000 0.975 251 S CA 1.228 59.331 58.200 -0.161 0.000 0.971 251 S CB -0.952 62.196 63.200 -0.088 0.000 0.765 251 S HN 0.414 nan 8.310 nan 0.000 0.543 252 I N 0.555 120.991 120.570 -0.223 0.000 3.462 252 I HA -0.534 3.636 4.170 -0.000 0.000 0.191 252 I C 1.980 178.015 176.117 -0.137 0.000 0.673 252 I CA 2.031 63.212 61.300 -0.197 0.000 1.169 252 I CB -1.096 36.728 38.000 -0.294 0.000 0.963 252 I HN 0.458 nan 8.210 nan 0.000 0.307 253 N N 0.334 118.901 118.700 -0.221 0.000 2.084 253 N HA -0.110 4.630 4.740 -0.000 0.000 0.190 253 N C 1.846 177.409 175.510 0.088 0.000 1.030 253 N CA 1.868 54.825 53.050 -0.155 0.000 0.849 253 N CB -0.332 37.868 38.487 -0.480 0.000 1.012 253 N HN 0.384 nan 8.380 nan 0.000 0.423 254 S N 0.676 116.391 115.700 0.026 0.000 2.399 254 S HA -0.008 4.462 4.470 -0.000 0.000 0.231 254 S C 2.005 176.636 174.600 0.052 0.000 1.022 254 S CA 0.926 59.168 58.200 0.070 0.000 0.983 254 S CB -0.136 63.073 63.200 0.015 0.000 0.803 254 S HN 0.485 nan 8.310 nan 0.000 0.480 255 A N 0.946 123.785 122.820 0.032 0.000 1.873 255 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 255 A C 2.258 179.887 177.584 0.076 0.000 1.186 255 A CA 1.287 53.347 52.037 0.038 0.000 0.616 255 A CB -0.768 18.240 19.000 0.013 0.000 0.823 255 A HN 0.349 nan 8.150 nan 0.000 0.442 256 V N -2.448 117.532 119.914 0.109 0.000 2.626 256 V HA 0.037 4.157 4.120 -0.000 0.000 0.252 256 V C 0.667 176.898 176.094 0.227 0.000 1.067 256 V CA 1.622 64.001 62.300 0.132 0.000 1.081 256 V CB -0.826 31.085 31.823 0.147 0.000 0.686 256 V HN 0.514 nan 8.190 nan 0.000 0.468 257 F N 0.013 120.019 119.950 0.094 0.000 2.660 257 F HA 0.413 4.940 4.527 0.000 0.000 0.320 257 F C -2.588 173.275 175.800 0.104 0.000 1.099 257 F CA -1.499 56.534 58.000 0.055 0.000 1.061 257 F CB 1.684 40.667 39.000 -0.029 0.000 1.300 257 F HN -0.183 nan 8.300 nan 0.000 0.479 258 P HA 0.153 nan 4.420 nan 0.000 0.258 258 P C 0.750 177.762 177.300 -0.480 0.000 1.403 258 P CA 0.732 63.056 63.100 -1.293 0.000 0.826 258 P CB 0.108 31.219 31.700 -0.980 0.000 1.414 259 G N 1.169 109.843 108.800 -0.209 0.000 2.616 259 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.215 259 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.215 259 G C 1.263 176.163 174.900 0.000 0.000 1.284 259 G CA 0.528 45.592 45.100 -0.060 0.000 0.823 259 G HN 0.254 nan 8.290 nan 0.000 0.569 260 L N -0.462 120.798 121.223 0.063 0.000 2.388 260 L HA 0.290 4.630 4.340 -0.000 0.000 0.209 260 L C 1.618 178.554 176.870 0.109 0.000 1.061 260 L CA 0.185 55.084 54.840 0.099 0.000 0.834 260 L CB -0.066 42.082 42.059 0.147 0.000 1.029 260 L HN 0.213 nan 8.230 nan 0.000 0.473 261 Q N -0.701 119.169 119.800 0.117 0.000 2.194 261 Q HA 0.490 4.830 4.340 -0.000 0.000 0.245 261 Q C 0.070 176.297 176.000 0.378 0.000 0.993 261 Q CA -0.130 55.762 55.803 0.148 0.000 0.930 261 Q CB 1.704 30.303 28.738 -0.232 0.000 1.238 261 Q HN 0.149 nan 8.270 nan 0.000 0.486 262 G N -0.589 108.454 108.800 0.405 0.000 3.414 262 G HA2 0.462 4.422 3.960 -0.000 0.000 0.189 262 G HA3 0.462 4.422 3.960 -0.000 0.000 0.189 262 G C -0.368 174.687 174.900 0.258 0.000 1.329 262 G CA -0.292 45.074 45.100 0.443 0.000 0.851 262 G HN 0.612 nan 8.290 nan 0.000 0.671 263 G N 0.924 109.919 108.800 0.324 0.000 2.305 263 G HA2 0.446 4.406 3.960 -0.000 0.000 0.243 263 G HA3 0.446 4.406 3.960 -0.000 0.000 0.243 263 G C -2.487 172.453 174.900 0.067 0.000 1.288 263 G CA -0.188 44.926 45.100 0.025 0.000 0.901 263 G HN 0.300 nan 8.290 nan 0.000 0.516 264 P HA 0.125 nan 4.420 nan 0.000 0.274 264 P C -0.268 177.178 177.300 0.243 0.000 1.231 264 P CA -0.079 63.080 63.100 0.099 0.000 0.790 264 P CB 0.531 32.210 31.700 -0.034 0.000 0.951 265 H N 1.947 121.078 119.070 0.101 0.000 2.788 265 H HA 0.175 4.731 4.556 -0.000 0.000 0.254 265 H C 0.956 176.269 175.328 -0.025 0.000 1.541 265 H CA -0.384 55.684 56.048 0.034 0.000 1.295 265 H CB -0.057 29.660 29.762 -0.075 0.000 1.592 265 H HN 0.396 nan 8.280 nan 0.000 0.545 266 N N 1.504 120.303 118.700 0.165 0.000 2.137 266 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 266 N C 1.913 177.485 175.510 0.103 0.000 1.017 266 N CA 1.142 54.253 53.050 0.102 0.000 0.859 266 N CB -0.109 38.426 38.487 0.080 0.000 1.002 266 N HN 0.748 nan 8.380 nan 0.000 0.428 267 H N 0.026 119.101 119.070 0.008 0.000 2.387 267 H HA 0.098 4.654 4.556 -0.000 0.000 0.299 267 H C 1.810 177.153 175.328 0.026 0.000 1.090 267 H CA 1.377 57.426 56.048 0.002 0.000 1.332 267 H CB -0.637 29.109 29.762 -0.027 0.000 1.386 267 H HN 0.143 nan 8.280 nan 0.000 0.516 268 A N 1.572 124.094 122.820 -0.498 0.000 1.968 268 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 268 A C 2.721 180.249 177.584 -0.093 0.000 1.169 268 A CA 0.840 52.708 52.037 -0.283 0.000 0.638 268 A CB -0.692 18.134 19.000 -0.290 0.000 0.812 268 A HN 0.354 nan 8.150 nan 0.000 0.446 269 I N -0.274 120.264 120.570 -0.054 0.000 2.315 269 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 269 I C 2.913 179.029 176.117 -0.002 0.000 1.117 269 I CA 0.899 62.192 61.300 -0.012 0.000 1.404 269 I CB -0.222 37.783 38.000 0.008 0.000 1.071 269 I HN 0.371 nan 8.210 nan 0.000 0.419 270 A N 0.872 123.695 122.820 0.005 0.000 1.877 270 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 270 A C 2.451 180.039 177.584 0.006 0.000 1.186 270 A CA 1.815 53.860 52.037 0.014 0.000 0.620 270 A CB -1.428 17.590 19.000 0.031 0.000 0.822 270 A HN 0.436 nan 8.150 nan 0.000 0.443 271 G N -0.438 108.363 108.800 0.001 0.000 2.440 271 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 271 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 271 G C 1.490 176.391 174.900 0.002 0.000 1.154 271 G CA 1.377 46.479 45.100 0.004 0.000 0.767 271 G HN 0.348 nan 8.290 nan 0.000 0.552 272 V N 1.435 121.350 119.914 0.002 0.000 2.407 272 V HA -0.107 4.013 4.120 -0.000 0.000 0.248 272 V C 3.279 179.372 176.094 -0.002 0.000 1.055 272 V CA 1.915 64.220 62.300 0.009 0.000 1.049 272 V CB -0.843 30.988 31.823 0.013 0.000 0.662 272 V HN 0.490 nan 8.190 nan 0.000 0.455 273 A N -0.041 122.775 122.820 -0.005 0.000 1.877 273 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 273 A C 2.411 179.980 177.584 -0.026 0.000 1.186 273 A CA 2.018 54.048 52.037 -0.011 0.000 0.620 273 A CB -0.744 18.254 19.000 -0.004 0.000 0.822 273 A HN 0.313 nan 8.150 nan 0.000 0.443 274 V N -0.019 119.881 119.914 -0.022 0.000 2.332 274 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 274 V C 3.057 179.115 176.094 -0.059 0.000 1.055 274 V CA 2.059 64.339 62.300 -0.032 0.000 1.038 274 V CB -1.229 30.582 31.823 -0.019 0.000 0.651 274 V HN 0.627 nan 8.190 nan 0.000 0.450 275 A N -0.527 122.259 122.820 -0.057 0.000 1.933 275 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 275 A C 2.217 179.695 177.584 -0.177 0.000 1.175 275 A CA 1.711 53.688 52.037 -0.099 0.000 0.628 275 A CB -0.498 18.472 19.000 -0.050 0.000 0.814 275 A HN 0.506 nan 8.150 nan 0.000 0.444 276 L N -0.668 120.485 121.223 -0.117 0.000 2.046 276 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 276 L C 2.649 179.420 176.870 -0.166 0.000 1.077 276 L CA 1.908 56.669 54.840 -0.131 0.000 0.747 276 L CB -0.365 41.668 42.059 -0.043 0.000 0.896 276 L HN 0.477 nan 8.230 nan 0.000 0.432 277 K N -0.020 120.308 120.400 -0.120 0.000 2.097 277 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 277 K C 2.071 178.587 176.600 -0.140 0.000 1.049 277 K CA 1.367 57.590 56.287 -0.106 0.000 0.933 277 K CB 0.044 32.502 32.500 -0.069 0.000 0.717 277 K HN 0.399 nan 8.250 nan 0.000 0.442 278 Q N -0.321 119.374 119.800 -0.174 0.000 2.119 278 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 278 Q C 2.060 177.849 176.000 -0.353 0.000 0.972 278 Q CA 1.120 56.809 55.803 -0.189 0.000 0.847 278 Q CB -0.074 28.566 28.738 -0.163 0.000 0.903 278 Q HN 0.380 nan 8.270 nan 0.000 0.433 279 A N 0.726 123.168 122.820 -0.631 0.000 2.125 279 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 279 A C 1.807 179.127 177.584 -0.440 0.000 1.156 279 A CA 1.066 52.423 52.037 -1.133 0.000 0.671 279 A CB -0.304 18.131 19.000 -0.941 0.000 0.794 279 A HN 0.288 nan 8.150 nan 0.000 0.459 280 M N 0.336 119.793 119.600 -0.238 0.000 2.431 280 M HA 0.046 4.526 4.480 -0.000 0.000 0.237 280 M C 0.705 176.983 176.300 -0.038 0.000 1.130 280 M CA 0.329 55.560 55.300 -0.115 0.000 1.002 280 M CB 0.038 32.568 32.600 -0.117 0.000 1.524 280 M HN 0.477 nan 8.290 nan 0.000 0.482 281 T N -2.382 112.168 114.554 -0.007 0.000 2.849 281 T HA 0.257 4.607 4.350 -0.000 0.000 0.284 281 T C -2.169 172.578 174.700 0.078 0.000 1.004 281 T CA -1.509 60.609 62.100 0.030 0.000 1.021 281 T CB 1.134 70.021 68.868 0.031 0.000 1.013 281 T HN -0.103 nan 8.240 nan 0.000 0.527 282 P HA 0.053 nan 4.420 nan 0.000 0.222 282 P C 1.135 178.476 177.300 0.069 0.000 1.153 282 P CA 0.560 63.690 63.100 0.051 0.000 0.798 282 P CB 0.089 31.804 31.700 0.026 0.000 0.796 283 E N -1.424 118.824 120.200 0.079 0.000 2.110 283 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 283 E C 1.591 178.270 176.600 0.132 0.000 0.988 283 E CA 0.963 57.411 56.400 0.081 0.000 0.804 283 E CB -1.086 28.651 29.700 0.061 0.000 0.745 283 E HN 0.234 nan 8.360 nan 0.000 0.458 284 F N 1.438 121.401 119.950 0.023 0.000 2.113 284 F HA -0.084 4.443 4.527 -0.000 0.000 0.297 284 F C 1.720 177.580 175.800 0.101 0.000 1.103 284 F CA 1.408 59.448 58.000 0.067 0.000 1.248 284 F CB 0.078 39.086 39.000 0.013 0.000 0.999 284 F HN -0.138 nan 8.300 nan 0.000 0.475 285 K N 0.066 120.542 120.400 0.126 0.000 2.147 285 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 285 K C 2.252 178.820 176.600 -0.052 0.000 1.049 285 K CA 1.381 57.674 56.287 0.010 0.000 0.936 285 K CB -0.495 32.028 32.500 0.037 0.000 0.722 285 K HN 0.454 nan 8.250 nan 0.000 0.446 286 E N 1.071 121.265 120.200 -0.009 0.000 2.051 286 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 286 E C 1.681 178.251 176.600 -0.049 0.000 0.991 286 E CA 1.486 57.875 56.400 -0.018 0.000 0.799 286 E CB -1.084 28.625 29.700 0.016 0.000 0.748 286 E HN 0.508 nan 8.360 nan 0.000 0.449 287 Y N 1.399 121.585 120.300 -0.190 0.000 2.165 287 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 287 Y C 2.403 178.132 175.900 -0.285 0.000 1.155 287 Y CA 2.395 60.348 58.100 -0.245 0.000 1.164 287 Y CB 0.032 38.294 38.460 -0.330 0.000 0.978 287 Y HN 0.159 nan 8.280 nan 0.000 0.513 288 Q N 0.352 119.818 119.800 -0.556 0.000 2.119 288 Q HA -0.160 4.180 4.340 -0.000 0.000 0.201 288 Q C 2.722 178.497 176.000 -0.374 0.000 0.972 288 Q CA 2.136 57.596 55.803 -0.571 0.000 0.847 288 Q CB -0.744 27.764 28.738 -0.384 0.000 0.903 288 Q HN 0.696 nan 8.270 nan 0.000 0.433 289 R N 1.028 121.377 120.500 -0.252 0.000 2.073 289 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 289 R C 1.980 178.161 176.300 -0.198 0.000 1.134 289 R CA 1.902 57.897 56.100 -0.175 0.000 0.952 289 R CB -1.243 28.989 30.300 -0.114 0.000 0.850 289 R HN 0.278 nan 8.270 nan 0.000 0.433 290 Q N 0.255 119.922 119.800 -0.221 0.000 2.124 290 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 290 Q C 2.132 177.965 176.000 -0.279 0.000 0.977 290 Q CA 1.908 57.589 55.803 -0.204 0.000 0.850 290 Q CB -0.487 28.158 28.738 -0.155 0.000 0.901 290 Q HN 0.393 nan 8.270 nan 0.000 0.429 291 V N -0.698 118.957 119.914 -0.431 0.000 2.287 291 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 291 V C 2.183 178.101 176.094 -0.293 0.000 1.053 291 V CA 1.742 63.788 62.300 -0.422 0.000 1.027 291 V CB -0.488 30.989 31.823 -0.577 0.000 0.646 291 V HN 0.269 nan 8.190 nan 0.000 0.447 292 V N -0.111 119.659 119.914 -0.239 0.000 2.453 292 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 292 V C 2.610 178.597 176.094 -0.179 0.000 1.048 292 V CA 1.719 63.916 62.300 -0.171 0.000 1.049 292 V CB -0.871 30.878 31.823 -0.124 0.000 0.672 292 V HN 0.563 nan 8.190 nan 0.000 0.457 293 A N 0.461 123.174 122.820 -0.178 0.000 1.902 293 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 293 A C 2.070 179.534 177.584 -0.200 0.000 1.181 293 A CA 1.976 53.921 52.037 -0.153 0.000 0.623 293 A CB -0.617 18.310 19.000 -0.122 0.000 0.818 293 A HN 0.583 nan 8.150 nan 0.000 0.443 294 N N -0.334 118.194 118.700 -0.287 0.000 2.120 294 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 294 N C 1.792 176.941 175.510 -0.602 0.000 1.024 294 N CA 1.483 54.239 53.050 -0.489 0.000 0.852 294 N CB -1.037 36.997 38.487 -0.756 0.000 1.003 294 N HN 0.580 nan 8.380 nan 0.000 0.424 295 C N 1.501 120.517 119.300 -0.474 0.000 2.422 295 C HA 0.035 4.495 4.460 -0.000 0.000 0.279 295 C C 2.637 177.479 174.990 -0.247 0.000 1.305 295 C CA 0.554 59.353 59.018 -0.365 0.000 1.757 295 C CB -0.861 26.729 27.740 -0.250 0.000 1.962 295 C HN 0.372 nan 8.230 nan 0.000 0.499 296 R N 0.255 120.634 120.500 -0.202 0.000 2.115 296 R HA -0.004 4.336 4.340 -0.000 0.000 0.226 296 R C 2.407 178.635 176.300 -0.120 0.000 1.100 296 R CA 1.438 57.456 56.100 -0.137 0.000 0.980 296 R CB -0.305 29.929 30.300 -0.110 0.000 0.875 296 R HN 0.613 nan 8.270 nan 0.000 0.445 297 A N 0.967 123.705 122.820 -0.137 0.000 1.874 297 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 297 A C 1.989 179.529 177.584 -0.074 0.000 1.189 297 A CA 0.726 52.713 52.037 -0.084 0.000 0.615 297 A CB -0.431 18.537 19.000 -0.054 0.000 0.830 297 A HN 0.230 nan 8.150 nan 0.000 0.443 298 L N -0.006 121.146 121.223 -0.119 0.000 2.012 298 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 298 L C 2.479 179.297 176.870 -0.086 0.000 1.073 298 L CA 2.780 57.578 54.840 -0.070 0.000 0.748 298 L CB -1.049 40.935 42.059 -0.125 0.000 0.891 298 L HN 0.315 nan 8.230 nan 0.000 0.431 299 S N -0.793 114.840 115.700 -0.111 0.000 2.359 299 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 299 S C 2.132 176.691 174.600 -0.067 0.000 1.035 299 S CA 1.361 59.506 58.200 -0.092 0.000 1.018 299 S CB -0.560 62.580 63.200 -0.101 0.000 0.876 299 S HN 0.713 nan 8.310 nan 0.000 0.448 300 A N 1.176 123.956 122.820 -0.066 0.000 1.902 300 A HA 0.193 4.513 4.320 -0.000 0.000 0.217 300 A C 2.434 179.988 177.584 -0.049 0.000 1.181 300 A CA 1.865 53.872 52.037 -0.050 0.000 0.623 300 A CB -1.309 17.662 19.000 -0.047 0.000 0.818 300 A HN 0.719 nan 8.150 nan 0.000 0.443 301 A N -0.289 122.494 122.820 -0.061 0.000 1.877 301 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 301 A C 2.158 179.676 177.584 -0.109 0.000 1.186 301 A CA 1.473 53.458 52.037 -0.087 0.000 0.620 301 A CB -0.607 18.337 19.000 -0.093 0.000 0.822 301 A HN 0.460 nan 8.150 nan 0.000 0.443 302 L N -0.630 120.535 121.223 -0.097 0.000 2.141 302 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 302 L C 2.478 179.398 176.870 0.083 0.000 1.094 302 L CA 0.764 55.565 54.840 -0.065 0.000 0.763 302 L CB -0.398 41.568 42.059 -0.155 0.000 0.908 302 L HN 0.246 nan 8.230 nan 0.000 0.437 303 V N -0.128 119.800 119.914 0.024 0.000 2.358 303 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 303 V C 2.422 178.518 176.094 0.004 0.000 1.047 303 V CA 1.884 64.200 62.300 0.028 0.000 1.035 303 V CB -0.332 31.490 31.823 -0.001 0.000 0.658 303 V HN 0.500 nan 8.190 nan 0.000 0.452 304 E N -0.220 119.967 120.200 -0.022 0.000 2.265 304 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 304 E C 1.807 178.379 176.600 -0.048 0.000 0.996 304 E CA 0.923 57.303 56.400 -0.034 0.000 0.832 304 E CB -0.037 29.639 29.700 -0.040 0.000 0.756 304 E HN 0.579 nan 8.360 nan 0.000 0.491 305 L N -0.964 120.229 121.223 -0.051 0.000 2.607 305 L HA 0.258 4.598 4.340 -0.000 0.000 0.228 305 L C 1.280 178.104 176.870 -0.076 0.000 1.123 305 L CA 0.376 55.158 54.840 -0.097 0.000 0.890 305 L CB 0.605 42.552 42.059 -0.187 0.000 1.103 305 L HN 0.365 nan 8.230 nan 0.000 0.468 306 G N -1.317 107.461 108.800 -0.037 0.000 2.157 306 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.239 306 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.239 306 G C -0.056 174.763 174.900 -0.135 0.000 0.982 306 G CA -0.483 44.561 45.100 -0.094 0.000 0.650 306 G HN 0.205 nan 8.290 nan 0.000 0.527 307 Y N 0.625 120.905 120.300 -0.034 0.000 2.309 307 Y HA 0.507 5.057 4.550 -0.000 0.000 0.327 307 Y C 0.907 176.792 175.900 -0.024 0.000 1.172 307 Y CA 0.071 58.162 58.100 -0.015 0.000 1.280 307 Y CB 0.941 39.394 38.460 -0.010 0.000 1.234 307 Y HN 0.174 nan 8.280 nan 0.000 0.512 308 K N 3.692 124.157 120.400 0.108 0.000 2.172 308 K HA 0.431 4.751 4.320 -0.000 0.000 0.276 308 K C -1.332 175.297 176.600 0.048 0.000 1.013 308 K CA -0.466 55.852 56.287 0.052 0.000 0.913 308 K CB 0.502 33.014 32.500 0.020 0.000 1.055 308 K HN 0.531 nan 8.250 nan 0.000 0.461 309 I N 4.791 125.368 120.570 0.012 0.000 2.354 309 I HA 0.153 4.323 4.170 -0.000 0.000 0.292 309 I C -0.042 176.046 176.117 -0.047 0.000 0.989 309 I CA -0.914 60.373 61.300 -0.021 0.000 1.188 309 I CB 1.563 39.540 38.000 -0.040 0.000 1.342 309 I HN 0.432 nan 8.210 nan 0.000 0.457 310 V N 6.406 126.280 119.914 -0.067 0.000 2.557 310 V HA 0.035 4.155 4.120 -0.000 0.000 0.301 310 V C 1.304 177.304 176.094 -0.158 0.000 1.026 310 V CA 1.255 63.499 62.300 -0.093 0.000 1.137 310 V CB 0.106 31.872 31.823 -0.095 0.000 0.917 310 V HN 1.111 nan 8.190 nan 0.000 0.484 311 T N 1.593 116.057 114.554 -0.150 0.000 5.888 311 T HA -0.216 4.134 4.350 -0.000 0.000 0.275 311 T C 1.420 176.074 174.700 -0.077 0.000 2.123 311 T CA 1.408 63.392 62.100 -0.194 0.000 3.523 311 T CB -1.882 66.656 68.868 -0.549 0.000 1.240 311 T HN 2.631 nan 8.240 nan 0.000 1.133 312 G N -0.606 108.161 108.800 -0.055 0.000 2.267 312 G HA2 0.284 4.244 3.960 -0.000 0.000 0.257 312 G HA3 0.284 4.244 3.960 -0.000 0.000 0.257 312 G C 1.327 176.201 174.900 -0.044 0.000 0.998 312 G CA 0.718 45.802 45.100 -0.027 0.000 0.620 312 G HN 2.546 nan 8.290 nan 0.000 0.529 313 G N -1.818 106.935 108.800 -0.078 0.000 2.364 313 G HA2 0.700 4.660 3.960 -0.000 0.000 0.286 313 G HA3 0.700 4.660 3.960 -0.000 0.000 0.286 313 G C -0.817 174.008 174.900 -0.125 0.000 1.241 313 G CA 0.939 45.988 45.100 -0.086 0.000 0.887 313 G HN 1.748 nan 8.290 nan 0.000 0.484 314 S N -1.364 114.270 115.700 -0.111 0.000 2.556 314 S HA 0.602 5.072 4.470 -0.000 0.000 0.271 314 S C -1.032 173.516 174.600 -0.086 0.000 1.135 314 S CA -0.188 57.935 58.200 -0.127 0.000 0.858 314 S CB 2.036 65.150 63.200 -0.142 0.000 1.114 314 S HN 0.415 nan 8.310 nan 0.000 0.468 315 D N 1.502 121.858 120.400 -0.072 0.000 2.407 315 D HA 0.188 4.828 4.640 -0.000 0.000 0.208 315 D C 0.284 176.579 176.300 -0.007 0.000 1.083 315 D CA 0.377 54.359 54.000 -0.030 0.000 0.844 315 D CB 0.205 41.003 40.800 -0.004 0.000 0.967 315 D HN 0.674 nan 8.370 nan 0.000 0.506 316 N N -0.575 118.122 118.700 -0.004 0.000 3.427 316 N HA -0.007 4.733 4.740 -0.000 0.000 0.364 316 N C 0.971 176.516 175.510 0.059 0.000 1.538 316 N CA -0.467 52.634 53.050 0.085 0.000 0.662 316 N CB -0.220 38.417 38.487 0.250 0.000 1.881 316 N HN -0.199 nan 8.380 nan 0.000 0.634 317 H N -1.017 118.014 119.070 -0.065 0.000 2.547 317 H HA 0.247 4.803 4.556 -0.000 0.000 0.272 317 H C 0.165 175.448 175.328 -0.075 0.000 0.989 317 H CA 0.149 56.144 56.048 -0.088 0.000 1.214 317 H CB -0.724 29.010 29.762 -0.047 0.000 1.389 317 H HN 0.539 nan 8.280 nan 0.000 0.577 318 L N -0.511 120.407 121.223 -0.508 0.000 2.257 318 L HA 0.714 5.054 4.340 -0.000 0.000 0.257 318 L C -0.637 176.083 176.870 -0.250 0.000 1.033 318 L CA -1.690 52.915 54.840 -0.392 0.000 0.835 318 L CB 2.256 44.018 42.059 -0.495 0.000 1.398 318 L HN 0.072 nan 8.230 nan 0.000 0.429 319 I N -1.204 119.252 120.570 -0.191 0.000 2.775 319 I HA 0.590 4.760 4.170 -0.000 0.000 0.295 319 I C -1.725 174.320 176.117 -0.119 0.000 1.287 319 I CA -0.971 60.237 61.300 -0.154 0.000 1.029 319 I CB 2.259 40.181 38.000 -0.131 0.000 1.282 319 I HN 0.676 nan 8.210 nan 0.000 0.426 320 L N 6.159 127.316 121.223 -0.109 0.000 2.264 320 L HA 0.557 4.897 4.340 -0.000 0.000 0.287 320 L C -0.742 176.098 176.870 -0.049 0.000 1.039 320 L CA -0.328 54.467 54.840 -0.076 0.000 0.829 320 L CB 1.312 43.325 42.059 -0.076 0.000 1.211 320 L HN 0.524 nan 8.230 nan 0.000 0.427 321 V N 4.465 124.363 119.914 -0.027 0.000 2.461 321 V HA 0.219 4.339 4.120 -0.000 0.000 0.275 321 V C 0.074 176.190 176.094 0.036 0.000 1.047 321 V CA -0.548 61.759 62.300 0.011 0.000 0.955 321 V CB 1.273 33.103 31.823 0.011 0.000 0.988 321 V HN 0.651 nan 8.190 nan 0.000 0.471 322 D N 4.627 125.057 120.400 0.050 0.000 2.494 322 D HA 0.185 4.825 4.640 -0.000 0.000 0.217 322 D C 1.090 177.434 176.300 0.075 0.000 1.153 322 D CA -0.117 53.909 54.000 0.043 0.000 0.954 322 D CB 0.803 41.617 40.800 0.022 0.000 1.034 322 D HN 0.503 nan 8.370 nan 0.000 0.518 323 L N 2.693 123.969 121.223 0.088 0.000 2.661 323 L HA -0.123 4.217 4.340 -0.000 0.000 0.236 323 L C 2.331 179.235 176.870 0.056 0.000 1.176 323 L CA 0.496 55.403 54.840 0.111 0.000 0.836 323 L CB -0.109 42.010 42.059 0.101 0.000 0.960 323 L HN 0.251 nan 8.230 nan 0.000 0.455 324 R N -0.168 120.352 120.500 0.033 0.000 2.115 324 R HA -0.128 4.212 4.340 -0.000 0.000 0.230 324 R C 2.522 178.818 176.300 -0.008 0.000 1.111 324 R CA 1.510 57.617 56.100 0.011 0.000 0.976 324 R CB -0.182 30.123 30.300 0.008 0.000 0.870 324 R HN 0.474 nan 8.270 nan 0.000 0.445 325 S N 0.472 116.162 115.700 -0.018 0.000 2.493 325 S HA -0.079 4.391 4.470 -0.000 0.000 0.243 325 S C 1.310 175.853 174.600 -0.096 0.000 0.991 325 S CA 0.993 59.159 58.200 -0.056 0.000 0.957 325 S CB 0.068 63.224 63.200 -0.072 0.000 0.756 325 S HN 0.119 nan 8.310 nan 0.000 0.521 326 K N 0.422 120.773 120.400 -0.081 0.000 2.374 326 K HA 0.325 4.645 4.320 -0.000 0.000 0.202 326 K C 1.059 177.639 176.600 -0.033 0.000 1.040 326 K CA 0.514 56.748 56.287 -0.089 0.000 1.085 326 K CB 0.271 32.708 32.500 -0.104 0.000 0.873 326 K HN 0.501 nan 8.250 nan 0.000 0.539 327 G N 1.868 110.659 108.800 -0.016 0.000 2.248 327 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.252 327 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.252 327 G C 0.053 174.957 174.900 0.007 0.000 1.085 327 G CA 0.854 45.951 45.100 -0.005 0.000 0.845 327 G HN 0.356 nan 8.290 nan 0.000 0.494 328 T N -1.143 113.422 114.554 0.018 0.000 2.648 328 T HA 0.614 4.964 4.350 -0.000 0.000 0.304 328 T C -1.385 173.333 174.700 0.030 0.000 1.312 328 T CA 0.599 62.714 62.100 0.025 0.000 1.023 328 T CB 1.382 70.270 68.868 0.033 0.000 1.612 328 T HN 0.807 nan 8.240 nan 0.000 0.487 329 D N -1.306 119.113 120.400 0.031 0.000 2.531 329 D HA 0.572 5.212 4.640 -0.000 0.000 0.244 329 D C 1.129 177.448 176.300 0.033 0.000 1.090 329 D CA -0.453 53.564 54.000 0.029 0.000 0.989 329 D CB 0.805 41.617 40.800 0.019 0.000 1.433 329 D HN 0.658 nan 8.370 nan 0.000 0.492 330 G N -0.724 108.093 108.800 0.028 0.000 2.534 330 G HA2 0.029 3.989 3.960 -0.000 0.000 0.217 330 G HA3 0.029 3.989 3.960 -0.000 0.000 0.217 330 G C 1.251 176.164 174.900 0.021 0.000 1.128 330 G CA 0.367 45.483 45.100 0.026 0.000 0.784 330 G HN 0.589 nan 8.290 nan 0.000 0.542 331 G N 0.681 109.491 108.800 0.018 0.000 2.408 331 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 331 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 331 G C 1.935 176.845 174.900 0.018 0.000 1.150 331 G CA 0.536 45.645 45.100 0.015 0.000 0.776 331 G HN 0.447 nan 8.290 nan 0.000 0.542 332 R N 0.179 120.691 120.500 0.020 0.000 2.080 332 R HA 0.254 4.594 4.340 -0.000 0.000 0.222 332 R C 3.006 179.322 176.300 0.026 0.000 1.107 332 R CA 0.828 56.941 56.100 0.021 0.000 0.980 332 R CB -0.271 30.042 30.300 0.021 0.000 0.879 332 R HN 0.295 nan 8.270 nan 0.000 0.439 333 A N 1.306 124.145 122.820 0.032 0.000 1.933 333 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 333 A C 1.969 179.573 177.584 0.033 0.000 1.175 333 A CA 1.354 53.413 52.037 0.037 0.000 0.628 333 A CB -0.397 18.632 19.000 0.048 0.000 0.814 333 A HN 0.363 nan 8.150 nan 0.000 0.444 334 E N -0.131 120.086 120.200 0.029 0.000 2.065 334 E HA -0.273 4.077 4.350 -0.000 0.000 0.201 334 E C 1.852 178.468 176.600 0.027 0.000 1.016 334 E CA 1.714 58.130 56.400 0.028 0.000 0.818 334 E CB -0.019 29.695 29.700 0.023 0.000 0.749 334 E HN 0.375 nan 8.360 nan 0.000 0.453 335 K N -0.173 120.241 120.400 0.023 0.000 2.025 335 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 335 K C 2.320 178.932 176.600 0.021 0.000 1.049 335 K CA 1.307 57.606 56.287 0.020 0.000 0.933 335 K CB -1.225 31.285 32.500 0.017 0.000 0.714 335 K HN 0.301 nan 8.250 nan 0.000 0.438 336 V N 1.808 121.735 119.914 0.022 0.000 2.332 336 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 336 V C 2.475 178.584 176.094 0.026 0.000 1.055 336 V CA 1.914 64.227 62.300 0.022 0.000 1.038 336 V CB -0.720 31.118 31.823 0.024 0.000 0.651 336 V HN 0.086 nan 8.190 nan 0.000 0.450 337 L N -0.465 120.777 121.223 0.032 0.000 2.093 337 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 337 L C 2.570 179.461 176.870 0.035 0.000 1.085 337 L CA 1.857 56.720 54.840 0.038 0.000 0.755 337 L CB -0.452 41.634 42.059 0.046 0.000 0.904 337 L HN 0.742 nan 8.230 nan 0.000 0.435 338 E N 0.963 121.182 120.200 0.031 0.000 2.110 338 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 338 E C 2.114 178.725 176.600 0.019 0.000 0.988 338 E CA 1.160 57.578 56.400 0.029 0.000 0.804 338 E CB 0.010 29.726 29.700 0.027 0.000 0.745 338 E HN 0.433 nan 8.360 nan 0.000 0.458 339 A N -0.090 122.738 122.820 0.015 0.000 2.172 339 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 339 A C 1.901 179.486 177.584 0.002 0.000 1.154 339 A CA 0.832 52.873 52.037 0.007 0.000 0.701 339 A CB -0.312 18.692 19.000 0.007 0.000 0.789 339 A HN 0.470 nan 8.150 nan 0.000 0.465 340 C N -0.734 118.569 119.300 0.004 0.000 2.974 340 C HA 0.394 4.854 4.460 -0.000 0.000 0.282 340 C C 1.316 176.294 174.990 -0.020 0.000 1.292 340 C CA 0.364 59.376 59.018 -0.010 0.000 1.710 340 C CB -1.315 26.424 27.740 -0.001 0.000 2.036 340 C HN 0.619 nan 8.230 nan 0.000 0.629 341 S N 0.488 116.187 115.700 -0.001 0.000 3.482 341 S HA -0.172 4.298 4.470 -0.000 0.000 0.294 341 S C -0.098 174.524 174.600 0.036 0.000 1.244 341 S CA 0.555 58.761 58.200 0.010 0.000 0.911 341 S CB -1.534 61.658 63.200 -0.013 0.000 1.070 341 S HN 0.734 nan 8.310 nan 0.000 0.614 342 I N 1.624 122.221 120.570 0.044 0.000 2.371 342 I HA 0.531 4.701 4.170 -0.000 0.000 0.282 342 I C 0.444 176.611 176.117 0.082 0.000 1.031 342 I CA -0.370 60.975 61.300 0.075 0.000 1.180 342 I CB 1.259 39.305 38.000 0.077 0.000 1.336 342 I HN 0.330 nan 8.210 nan 0.000 0.467 343 A N 6.325 129.207 122.820 0.104 0.000 2.331 343 A HA 0.728 5.048 4.320 -0.000 0.000 0.283 343 A C -0.157 177.484 177.584 0.095 0.000 1.142 343 A CA -0.276 51.819 52.037 0.096 0.000 0.812 343 A CB 0.529 19.596 19.000 0.112 0.000 1.074 343 A HN 0.989 nan 8.150 nan 0.000 0.497 344 C N 2.242 121.587 119.300 0.075 0.000 3.249 344 C HA 0.637 5.097 4.460 -0.000 0.000 0.358 344 C C -1.257 173.763 174.990 0.050 0.000 1.187 344 C CA -0.972 58.085 59.018 0.066 0.000 1.170 344 C CB 0.748 28.525 27.740 0.061 0.000 1.478 344 C HN 1.087 nan 8.230 nan 0.000 0.508 345 N N 1.280 120.005 118.700 0.042 0.000 2.404 345 N HA 0.520 5.260 4.740 -0.000 0.000 0.297 345 N C -0.792 174.729 175.510 0.019 0.000 1.163 345 N CA -0.565 52.503 53.050 0.031 0.000 0.864 345 N CB 1.919 40.425 38.487 0.032 0.000 1.247 345 N HN 1.022 nan 8.380 nan 0.000 0.510 346 K N 0.278 120.685 120.400 0.013 0.000 2.180 346 K HA 0.258 4.578 4.320 -0.000 0.000 0.251 346 K C -0.837 175.759 176.600 -0.006 0.000 1.014 346 K CA -0.448 55.842 56.287 0.006 0.000 0.913 346 K CB 0.463 32.967 32.500 0.006 0.000 1.008 346 K HN 0.780 nan 8.250 nan 0.000 0.490 347 N N -0.149 118.545 118.700 -0.011 0.000 2.827 347 N HA 0.025 4.765 4.740 -0.000 0.000 0.248 347 N C -1.768 173.728 175.510 -0.023 0.000 1.074 347 N CA -0.482 52.553 53.050 -0.025 0.000 1.042 347 N CB 1.488 39.957 38.487 -0.030 0.000 1.684 347 N HN 0.831 nan 8.380 nan 0.000 0.542 348 T N 0.063 114.599 114.554 -0.029 0.000 2.932 348 T HA 0.302 4.652 4.350 -0.000 0.000 0.312 348 T C 0.298 174.986 174.700 -0.021 0.000 1.071 348 T CA -0.203 61.883 62.100 -0.023 0.000 1.128 348 T CB -0.020 68.832 68.868 -0.028 0.000 0.984 348 T HN 0.404 nan 8.240 nan 0.000 0.549 349 C N 4.108 123.400 119.300 -0.013 0.000 2.365 349 C HA 0.551 5.011 4.460 -0.000 0.000 0.349 349 C C -2.098 172.887 174.990 -0.008 0.000 1.191 349 C CA -1.477 57.533 59.018 -0.012 0.000 2.114 349 C CB 0.638 28.374 27.740 -0.008 0.000 2.367 349 C HN 0.721 nan 8.230 nan 0.000 0.530 350 P HA 0.149 nan 4.420 nan 0.000 0.261 350 P C 0.907 178.209 177.300 0.003 0.000 1.165 350 P CA 2.343 65.444 63.100 0.001 0.000 0.759 350 P CB 0.124 31.829 31.700 0.009 0.000 0.772 351 G N 2.156 110.958 108.800 0.003 0.000 2.347 351 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.247 351 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.247 351 G C 0.556 175.458 174.900 0.003 0.000 1.037 351 G CA 0.265 45.367 45.100 0.005 0.000 0.622 351 G HN 0.550 nan 8.290 nan 0.000 0.521 355 S N 2.043 117.748 115.700 0.008 0.000 4.344 355 S HA -0.203 4.267 4.470 -0.000 0.000 0.220 355 S C 1.173 175.780 174.600 0.012 0.000 0.655 355 S CA 0.806 59.014 58.200 0.013 0.000 1.293 355 S CB -1.029 62.181 63.200 0.016 0.000 2.077 355 S HN 0.952 nan 8.310 nan 0.000 0.348 356 A N 3.315 126.140 122.820 0.008 0.000 5.122 356 A HA 0.063 4.383 4.320 -0.000 0.000 0.975 356 A C 2.292 179.881 177.584 0.008 0.000 1.456 356 A CA 3.231 55.271 52.037 0.004 0.000 3.275 356 A CB -1.603 17.400 19.000 0.004 0.000 1.697 356 A HN 2.599 nan 8.150 nan 0.000 1.014 357 L N -3.058 118.171 121.223 0.010 0.000 4.252 357 L HA -0.234 4.106 4.340 -0.000 0.000 0.370 357 L C 1.601 178.477 176.870 0.009 0.000 0.743 357 L CA 3.888 58.735 54.840 0.011 0.000 2.767 357 L CB -1.932 40.135 42.059 0.013 0.000 0.809 357 L HN 1.822 nan 8.230 nan 0.000 0.696 358 R N 0.563 121.067 120.500 0.007 0.000 2.701 358 R HA 0.492 4.832 4.340 -0.000 0.000 0.281 358 R C -2.813 173.491 176.300 0.006 0.000 1.367 358 R CA -1.221 54.884 56.100 0.008 0.000 1.510 358 R CB 0.704 31.009 30.300 0.009 0.000 1.306 358 R HN 0.547 nan 8.270 nan 0.000 0.682 359 P HA 0.006 nan 4.420 nan 0.000 0.260 359 P C 0.068 177.371 177.300 0.006 0.000 1.172 359 P CA 0.480 63.579 63.100 -0.000 0.000 0.760 359 P CB 1.276 32.973 31.700 -0.006 0.000 0.773 360 S N 1.401 117.105 115.700 0.006 0.000 2.428 360 S HA 0.038 4.508 4.470 -0.000 0.000 0.230 360 S C 1.186 175.798 174.600 0.020 0.000 1.014 360 S CA 1.110 59.318 58.200 0.013 0.000 0.957 360 S CB -0.184 63.023 63.200 0.011 0.000 0.784 360 S HN 0.680 nan 8.310 nan 0.000 0.499 361 G N 0.055 108.861 108.800 0.011 0.000 2.601 361 G HA2 0.705 4.665 3.960 -0.000 0.000 0.317 361 G HA3 0.705 4.665 3.960 -0.000 0.000 0.317 361 G C -1.309 173.598 174.900 0.011 0.000 1.246 361 G CA -0.700 44.408 45.100 0.014 0.000 1.012 361 G HN 0.248 nan 8.290 nan 0.000 0.494 362 L N 0.139 121.367 121.223 0.009 0.000 2.410 362 L HA 0.506 4.846 4.340 -0.000 0.000 0.270 362 L C 0.120 176.982 176.870 -0.013 0.000 0.983 362 L CA -0.778 54.064 54.840 0.004 0.000 0.822 362 L CB 2.411 44.475 42.059 0.009 0.000 1.285 362 L HN 0.483 nan 8.230 nan 0.000 0.409 363 R N 3.713 124.205 120.500 -0.013 0.000 2.349 363 R HA 0.722 5.062 4.340 -0.000 0.000 0.299 363 R C -1.527 174.764 176.300 -0.015 0.000 1.027 363 R CA -0.433 55.650 56.100 -0.029 0.000 0.958 363 R CB 0.855 31.137 30.300 -0.029 0.000 1.047 363 R HN 0.565 nan 8.270 nan 0.000 0.468 364 L N 3.414 124.614 121.223 -0.038 0.000 2.409 364 L HA 0.557 4.897 4.340 -0.000 0.000 0.272 364 L C 0.090 176.932 176.870 -0.046 0.000 0.980 364 L CA -0.897 53.935 54.840 -0.014 0.000 0.826 364 L CB 2.274 44.324 42.059 -0.015 0.000 1.268 364 L HN 0.811 nan 8.230 nan 0.000 0.407 365 G N -0.342 108.465 108.800 0.010 0.000 2.498 365 G HA2 0.532 4.492 3.960 -0.000 0.000 0.312 365 G HA3 0.532 4.492 3.960 -0.000 0.000 0.312 365 G C 0.373 175.314 174.900 0.068 0.000 1.230 365 G CA -0.009 45.090 45.100 -0.002 0.000 0.968 365 G HN 0.597 nan 8.290 nan 0.000 0.481 366 T N -2.240 112.331 114.554 0.029 0.000 2.985 366 T HA 0.254 4.604 4.350 -0.000 0.000 0.254 366 T C -0.879 173.904 174.700 0.139 0.000 1.021 366 T CA 0.023 62.146 62.100 0.039 0.000 0.957 366 T CB 0.349 68.988 68.868 -0.383 0.000 1.047 366 T HN 0.240 nan 8.240 nan 0.000 0.511 367 P HA -0.117 nan 4.420 nan 0.000 0.214 367 P C 1.935 179.411 177.300 0.293 0.000 1.169 367 P CA 2.045 65.264 63.100 0.198 0.000 0.908 367 P CB -0.371 31.451 31.700 0.203 0.000 0.791 368 A N -0.592 122.369 122.820 0.236 0.000 1.859 368 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 368 A C 2.299 180.116 177.584 0.388 0.000 1.209 368 A CA 2.092 54.279 52.037 0.251 0.000 0.639 368 A CB -1.805 17.262 19.000 0.111 0.000 0.835 368 A HN 0.121 nan 8.150 nan 0.000 0.450 369 L N -0.741 120.650 121.223 0.281 0.000 2.191 369 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 369 L C 2.612 179.441 176.870 -0.069 0.000 1.103 369 L CA 1.617 56.489 54.840 0.055 0.000 0.769 369 L CB -0.585 41.433 42.059 -0.068 0.000 0.908 369 L HN 0.410 nan 8.230 nan 0.000 0.438 370 T N -1.828 112.822 114.554 0.159 0.000 2.985 370 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 370 T C 2.034 176.865 174.700 0.219 0.000 1.076 370 T CA 1.108 63.282 62.100 0.123 0.000 1.135 370 T CB 0.061 68.964 68.868 0.059 0.000 0.890 370 T HN 0.214 nan 8.240 nan 0.000 0.480 371 S N 0.868 116.759 115.700 0.317 0.000 2.481 371 S HA 0.059 4.529 4.470 -0.000 0.000 0.231 371 S C 1.961 176.468 174.600 -0.155 0.000 0.996 371 S CA 0.420 58.680 58.200 0.101 0.000 0.942 371 S CB -0.045 63.255 63.200 0.167 0.000 0.768 371 S HN 0.350 nan 8.310 nan 0.000 0.520 372 R N 0.810 121.162 120.500 -0.248 0.000 2.276 372 R HA 0.172 4.512 4.340 -0.000 0.000 0.196 372 R C 0.726 176.693 176.300 -0.555 0.000 0.961 372 R CA 0.471 56.207 56.100 -0.607 0.000 1.024 372 R CB -0.049 29.778 30.300 -0.788 0.000 0.940 372 R HN 0.373 nan 8.270 nan 0.000 0.480 373 G N 1.799 110.381 108.800 -0.363 0.000 3.380 373 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.685 373 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.685 373 G C 0.012 174.693 174.900 -0.366 0.000 1.136 373 G CA -0.466 44.551 45.100 -0.139 0.000 1.011 373 G HN 0.115 nan 8.290 nan 0.000 0.471 374 E N 1.504 121.722 120.200 0.030 0.000 2.023 374 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 374 E C 3.006 179.643 176.600 0.062 0.000 1.003 374 E CA 3.121 59.550 56.400 0.048 0.000 0.809 374 E CB -0.104 29.601 29.700 0.008 0.000 0.755 374 E HN 0.975 nan 8.360 nan 0.000 0.449 375 K N 1.413 121.832 120.400 0.031 0.000 2.044 375 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 375 K C 1.761 178.383 176.600 0.036 0.000 1.049 375 K CA 2.113 58.418 56.287 0.031 0.000 0.927 375 K CB -1.321 31.197 32.500 0.030 0.000 0.713 375 K HN 0.150 nan 8.250 nan 0.000 0.443 376 D N -0.577 119.825 120.400 0.005 0.000 2.104 376 D HA -0.104 4.536 4.640 -0.000 0.000 0.194 376 D C 1.730 178.041 176.300 0.019 0.000 0.994 376 D CA 1.223 55.247 54.000 0.040 0.000 0.830 376 D CB -0.336 40.264 40.800 -0.333 0.000 0.959 376 D HN 0.438 nan 8.370 nan 0.000 0.452 377 F N 1.482 121.418 119.950 -0.022 0.000 2.546 377 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 377 F C 1.626 177.418 175.800 -0.015 0.000 1.120 377 F CA 0.654 58.648 58.000 -0.010 0.000 1.456 377 F CB -0.023 38.938 39.000 -0.065 0.000 1.088 377 F HN -0.128 nan 8.300 nan 0.000 0.572 383 A N -0.085 122.766 122.820 0.051 0.000 1.948 383 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 383 A C 1.841 179.366 177.584 -0.098 0.000 1.177 383 A CA 2.474 54.482 52.037 -0.050 0.000 0.636 383 A CB -0.752 18.173 19.000 -0.126 0.000 0.815 383 A HN 0.718 nan 8.150 nan 0.000 0.449 384 H N -2.214 116.811 119.070 -0.076 0.000 2.428 384 H HA -0.043 4.513 4.556 0.000 0.000 0.296 384 H C 1.813 177.141 175.328 0.001 0.000 1.062 384 H CA 1.421 57.423 56.048 -0.076 0.000 1.350 384 H CB -0.187 29.431 29.762 -0.240 0.000 1.403 384 H HN 0.549 nan 8.280 nan 0.000 0.533 385 F N 0.663 120.699 119.950 0.144 0.000 2.128 385 F HA -0.096 4.431 4.527 -0.000 0.000 0.295 385 F C 2.672 178.521 175.800 0.081 0.000 1.100 385 F CA 0.499 58.557 58.000 0.097 0.000 1.260 385 F CB -0.878 38.167 39.000 0.076 0.000 1.009 385 F HN 0.030 nan 8.300 nan 0.000 0.476 386 I N -0.671 120.051 120.570 0.255 0.000 2.208 386 I HA -0.376 3.794 4.170 -0.000 0.000 0.245 386 I C 2.537 178.707 176.117 0.088 0.000 1.097 386 I CA 1.863 63.234 61.300 0.120 0.000 1.363 386 I CB -0.630 37.388 38.000 0.029 0.000 1.051 386 I HN 0.179 nan 8.210 nan 0.000 0.413 387 H N 1.595 120.661 119.070 -0.006 0.000 2.289 387 H HA -0.176 4.380 4.556 -0.000 0.000 0.296 387 H C 2.385 177.805 175.328 0.153 0.000 1.091 387 H CA 2.002 58.090 56.048 0.065 0.000 1.274 387 H CB -0.109 29.698 29.762 0.074 0.000 1.364 387 H HN 0.107 nan 8.280 nan 0.000 0.490 388 R N -0.598 119.920 120.500 0.030 0.000 2.091 388 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 388 R C 2.726 179.022 176.300 -0.008 0.000 1.136 388 R CA 1.153 57.239 56.100 -0.023 0.000 0.959 388 R CB -0.723 29.647 30.300 0.116 0.000 0.856 388 R HN 0.518 nan 8.270 nan 0.000 0.437 389 G N 1.615 110.448 108.800 0.054 0.000 2.469 389 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 389 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 389 G C 1.067 175.984 174.900 0.028 0.000 1.150 389 G CA 0.507 45.635 45.100 0.047 0.000 0.763 389 G HN 0.143 nan 8.290 nan 0.000 0.561 390 I N 1.800 122.389 120.570 0.033 0.000 3.443 390 I HA 0.065 4.235 4.170 -0.000 0.000 0.312 390 I C 2.015 178.140 176.117 0.013 0.000 1.155 390 I CA -0.081 61.258 61.300 0.064 0.000 1.210 390 I CB -1.366 36.755 38.000 0.202 0.000 0.999 390 I HN 0.233 nan 8.210 nan 0.000 0.537 391 L N 0.378 121.593 121.223 -0.014 0.000 2.863 391 L HA -0.519 3.821 4.340 -0.000 0.000 0.197 391 L C 2.210 179.084 176.870 0.007 0.000 1.162 391 L CA 2.504 57.345 54.840 0.002 0.000 0.814 391 L CB -0.873 41.193 42.059 0.010 0.000 0.969 391 L HN 0.335 nan 8.230 nan 0.000 0.434 392 T N -1.135 113.427 114.554 0.013 0.000 2.760 392 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 392 T C 0.775 175.485 174.700 0.015 0.000 1.047 392 T CA 1.141 63.252 62.100 0.019 0.000 1.139 392 T CB -0.303 68.584 68.868 0.031 0.000 0.855 392 T HN 0.163 nan 8.240 nan 0.000 0.471 393 V N 2.401 122.322 119.914 0.011 0.000 2.406 393 V HA 0.319 4.439 4.120 -0.000 0.000 0.272 393 V C 0.255 176.350 176.094 0.003 0.000 1.043 393 V CA 0.048 62.352 62.300 0.007 0.000 0.915 393 V CB 1.190 33.015 31.823 0.003 0.000 0.988 393 V HN 0.370 nan 8.190 nan 0.000 0.466 394 D N 1.227 121.630 120.400 0.004 0.000 4.346 394 D HA -0.103 4.537 4.640 -0.000 0.000 0.192 394 D C 0.397 176.699 176.300 0.003 0.000 0.394 394 D CA -0.025 53.977 54.000 0.003 0.000 0.626 394 D CB -0.458 40.343 40.800 0.003 0.000 1.619 394 D HN 0.599 nan 8.370 nan 0.000 0.104 395 D N 2.274 122.676 120.400 0.004 0.000 3.038 395 D HA 0.148 4.788 4.640 -0.000 0.000 0.243 395 D C 1.314 177.616 176.300 0.004 0.000 1.245 395 D CA -0.018 53.984 54.000 0.004 0.000 0.871 395 D CB 0.280 41.082 40.800 0.004 0.000 1.089 395 D HN 0.221 nan 8.370 nan 0.000 0.464 396 R N 0.981 121.483 120.500 0.004 0.000 2.776 396 R HA -0.285 4.055 4.340 -0.000 0.000 0.125 396 R C 0.959 177.262 176.300 0.005 0.000 0.497 396 R CA 1.946 58.049 56.100 0.004 0.000 0.368 396 R CB -1.236 29.067 30.300 0.004 0.000 0.591 396 R HN 0.348 nan 8.270 nan 0.000 0.300 397 A N 0.942 123.765 122.820 0.005 0.000 2.545 397 A HA 0.288 4.608 4.320 -0.000 0.000 0.253 397 A C 0.227 177.815 177.584 0.006 0.000 1.074 397 A CA 1.197 53.237 52.037 0.005 0.000 0.760 397 A CB 0.342 19.345 19.000 0.005 0.000 1.005 397 A HN 0.267 nan 8.150 nan 0.000 0.506 398 T N 1.761 116.319 114.554 0.006 0.000 3.548 398 T HA 0.510 4.860 4.350 -0.000 0.000 0.329 398 T C 0.016 174.721 174.700 0.008 0.000 0.960 398 T CA -0.120 61.985 62.100 0.007 0.000 1.041 398 T CB -0.145 68.728 68.868 0.008 0.000 1.065 398 T HN 0.958 nan 8.240 nan 0.000 0.459 399 K N 0.856 121.261 120.400 0.008 0.000 3.030 399 K HA -0.180 4.140 4.320 -0.000 0.000 0.384 399 K C 1.627 178.231 176.600 0.006 0.000 0.560 399 K CA 2.291 58.583 56.287 0.008 0.000 1.690 399 K CB -1.950 30.555 32.500 0.008 0.000 1.009 399 K HN 0.650 nan 8.250 nan 0.000 0.444 400 E N 1.291 121.495 120.200 0.006 0.000 2.160 400 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 400 E C 2.153 178.756 176.600 0.005 0.000 0.991 400 E CA 2.657 59.060 56.400 0.005 0.000 0.810 400 E CB -0.848 28.855 29.700 0.004 0.000 0.742 400 E HN 0.700 nan 8.360 nan 0.000 0.466 401 K N -0.054 120.349 120.400 0.005 0.000 2.166 401 K HA 0.429 4.749 4.320 -0.000 0.000 0.201 401 K C 2.265 178.869 176.600 0.005 0.000 1.052 401 K CA 1.059 57.349 56.287 0.005 0.000 0.969 401 K CB -0.686 31.817 32.500 0.005 0.000 0.761 401 K HN 0.421 nan 8.250 nan 0.000 0.459 402 L N 0.368 121.595 121.223 0.006 0.000 2.083 402 L HA 0.233 4.573 4.340 -0.000 0.000 0.209 402 L C 1.523 178.397 176.870 0.005 0.000 1.083 402 L CA 1.893 56.737 54.840 0.007 0.000 0.752 402 L CB -0.240 41.824 42.059 0.009 0.000 0.899 402 L HN 0.278 nan 8.230 nan 0.000 0.433 403 A N 0.146 122.969 122.820 0.005 0.000 2.937 403 A HA 0.432 4.752 4.320 -0.000 0.000 0.338 403 A C 0.198 177.783 177.584 0.003 0.000 1.273 403 A CA -0.610 51.429 52.037 0.003 0.000 0.937 403 A CB -0.322 18.680 19.000 0.003 0.000 1.133 403 A HN 0.271 nan 8.150 nan 0.000 0.491 404 E N 0.845 121.047 120.200 0.003 0.000 2.700 404 E HA 0.622 4.972 4.350 -0.000 0.000 0.253 404 E C 1.130 177.732 176.600 0.004 0.000 1.175 404 E CA 0.766 57.168 56.400 0.003 0.000 1.010 404 E CB 0.938 30.639 29.700 0.003 0.000 1.284 404 E HN 0.922 nan 8.360 nan 0.000 0.557 405 K N -0.100 120.303 120.400 0.005 0.000 3.553 405 K HA -0.264 4.056 4.320 -0.000 0.000 0.303 405 K C 1.066 177.670 176.600 0.007 0.000 1.327 405 K CA 2.018 58.309 56.287 0.006 0.000 0.983 405 K CB -2.323 30.180 32.500 0.006 0.000 1.275 405 K HN 0.541 nan 8.250 nan 0.000 0.453 406 Q N -3.304 116.499 119.800 0.005 0.000 2.406 406 Q HA -0.442 3.898 4.340 -0.000 0.000 0.219 406 Q C 2.174 178.176 176.000 0.004 0.000 2.055 406 Q CA 4.560 60.365 55.803 0.003 0.000 0.948 406 Q CB -1.795 26.945 28.738 0.002 0.000 0.872 406 Q HN 1.621 nan 8.270 nan 0.000 0.524 407 R N 0.178 120.680 120.500 0.004 0.000 2.120 407 R HA 0.227 4.567 4.340 -0.000 0.000 0.234 407 R C 2.335 178.640 176.300 0.008 0.000 1.123 407 R CA 2.212 58.315 56.100 0.005 0.000 0.975 407 R CB -1.083 29.220 30.300 0.005 0.000 0.866 407 R HN 0.570 nan 8.270 nan 0.000 0.446 408 A N 0.219 123.045 122.820 0.010 0.000 1.897 408 A HA 0.096 4.416 4.320 -0.000 0.000 0.215 408 A C 2.539 180.132 177.584 0.016 0.000 1.181 408 A CA 1.450 53.495 52.037 0.015 0.000 0.620 408 A CB -0.280 18.729 19.000 0.014 0.000 0.821 408 A HN 0.307 nan 8.150 nan 0.000 0.443 409 V N 0.187 120.108 119.914 0.011 0.000 2.358 409 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 409 V C 3.000 179.096 176.094 0.003 0.000 1.047 409 V CA 2.107 64.412 62.300 0.008 0.000 1.035 409 V CB -1.347 30.480 31.823 0.005 0.000 0.658 409 V HN 0.653 nan 8.190 nan 0.000 0.452 410 R N 0.158 120.658 120.500 0.001 0.000 2.400 410 R HA 0.087 4.427 4.340 -0.000 0.000 0.207 410 R C 1.730 178.029 176.300 -0.002 0.000 1.192 410 R CA 1.043 57.141 56.100 -0.003 0.000 1.181 410 R CB -1.782 28.516 30.300 -0.003 0.000 0.947 410 R HN 0.580 nan 8.270 nan 0.000 0.479 411 L N -0.886 120.353 121.223 0.025 0.000 3.162 411 L HA -0.588 3.752 4.340 -0.000 0.000 0.211 411 L C 2.592 179.439 176.870 -0.038 0.000 3.810 411 L CA 3.313 58.171 54.840 0.029 0.000 0.609 411 L CB -0.665 41.419 42.059 0.040 0.000 2.910 411 L HN 0.614 nan 8.230 nan 0.000 0.389 412 R N -0.907 119.569 120.500 -0.039 0.000 2.189 412 R HA -0.344 3.996 4.340 -0.000 0.000 0.252 412 R C 2.249 178.502 176.300 -0.078 0.000 1.134 412 R CA 3.568 59.631 56.100 -0.062 0.000 0.954 412 R CB -0.588 29.691 30.300 -0.034 0.000 0.890 412 R HN 0.762 nan 8.270 nan 0.000 0.443 413 Q N 1.190 120.962 119.800 -0.047 0.000 2.014 413 Q HA -0.176 4.164 4.340 -0.000 0.000 0.207 413 Q C 0.957 176.929 176.000 -0.046 0.000 0.993 413 Q CA 1.947 57.727 55.803 -0.038 0.000 0.850 413 Q CB -0.938 27.791 28.738 -0.015 0.000 0.916 413 Q HN 0.731 nan 8.270 nan 0.000 0.417 414 E N 0.790 120.969 120.200 -0.034 0.000 2.311 414 E HA 0.207 4.557 4.350 -0.000 0.000 0.285 414 E C 0.193 176.681 176.600 -0.188 0.000 1.122 414 E CA 0.242 56.639 56.400 -0.007 0.000 1.145 414 E CB -0.491 29.286 29.700 0.128 0.000 1.066 414 E HN 0.512 nan 8.360 nan 0.000 0.461 415 S N -0.019 115.669 115.700 -0.020 0.000 1.411 415 S HA -0.322 4.148 4.470 -0.000 0.000 0.245 415 S C 0.927 175.549 174.600 0.036 0.000 0.674 415 S CA 1.279 59.478 58.200 -0.002 0.000 1.197 415 S CB -1.281 61.941 63.200 0.036 0.000 1.384 415 S HN 0.649 nan 8.310 nan 0.000 0.504 416 F N 4.059 124.011 119.950 0.002 0.000 2.120 416 F HA 0.147 4.674 4.527 -0.000 0.000 0.300 416 F C 1.612 177.468 175.800 0.093 0.000 1.095 416 F CA 1.981 60.063 58.000 0.137 0.000 1.249 416 F CB -0.913 38.330 39.000 0.406 0.000 0.995 416 F HN 0.527 nan 8.300 nan 0.000 0.480 417 A N 1.182 124.019 122.820 0.029 0.000 2.180 417 A HA 0.183 4.503 4.320 -0.000 0.000 0.287 417 A C 0.510 177.792 177.584 -0.503 0.000 1.417 417 A CA 0.060 51.974 52.037 -0.206 0.000 0.858 417 A CB -1.239 17.715 19.000 -0.076 0.000 1.208 417 A HN 0.485 nan 8.150 nan 0.000 0.522 418 F N 0.000 119.953 119.950 0.004 0.000 2.286 418 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 418 F CA 0.000 58.001 58.000 0.001 0.000 1.383 418 F CB 0.000 39.036 39.000 0.060 0.000 1.145 418 F HN 0.000 nan 8.300 nan 0.000 0.574