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 1i6x_1_A DATA FIRST_RESID 6 DATA SEQUENCE QTDPTLEWFL SHCHIHKYPS KSTLIHQGEK AETLYYIVKG SVAVLIKHEE DATA SEQUENCE GKEMILSYLN QGDFIGELGL FEEGQERSAW VRAKTACEVA EISYKKFRQL DATA SEQUENCE IQVNPDILMR LSAQMARRLQ VTSEKVGNLA FLDVTGRIAQ TLLNLAKQPD DATA SEQUENCE AMTHPDGMQI KITRQEIGQI VGCSRETVGR ILKMLEDQNL ISAHGKTIVV DATA SEQUENCE Y 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.044 176.000 0.073 0.000 1.003 6 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 6 Q CB 0.000 28.767 28.738 0.049 0.000 1.108 7 T N 0.007 114.606 114.554 0.075 0.000 2.626 7 T HA 0.950 5.300 4.350 -0.000 0.000 0.279 7 T C -1.035 173.716 174.700 0.085 0.000 0.983 7 T CA 0.026 62.181 62.100 0.092 0.000 1.059 7 T CB 1.515 70.441 68.868 0.096 0.000 1.396 7 T HN 0.725 nan 8.240 nan 0.000 0.519 8 D N -1.861 118.597 120.400 0.096 0.000 2.615 8 D HA 0.517 5.157 4.640 -0.000 0.000 0.267 8 D C -2.511 173.853 176.300 0.107 0.000 1.236 8 D CA -1.575 52.478 54.000 0.090 0.000 0.839 8 D CB 0.760 41.613 40.800 0.088 0.000 1.380 8 D HN 0.247 nan 8.370 nan 0.000 0.433 9 P HA -0.174 nan 4.420 nan 0.000 0.213 9 P C 1.176 178.588 177.300 0.187 0.000 1.170 9 P CA 2.022 65.190 63.100 0.113 0.000 0.902 9 P CB -0.092 31.647 31.700 0.065 0.000 0.789 10 T N 0.166 114.823 114.554 0.170 0.000 2.597 10 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 10 T C 1.770 176.709 174.700 0.399 0.000 1.053 10 T CA 1.361 63.625 62.100 0.273 0.000 1.165 10 T CB -1.171 67.803 68.868 0.178 0.000 0.863 10 T HN 0.040 nan 8.240 nan 0.000 0.427 11 L N 0.861 122.241 121.223 0.262 0.000 2.013 11 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 11 L C 2.735 179.735 176.870 0.218 0.000 1.073 11 L CA 1.649 56.626 54.840 0.229 0.000 0.753 11 L CB -0.289 41.858 42.059 0.148 0.000 0.890 11 L HN 0.165 nan 8.230 nan 0.000 0.432 12 E N -0.720 119.590 120.200 0.183 0.000 2.110 12 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 12 E C 1.600 178.300 176.600 0.167 0.000 0.988 12 E CA 1.421 57.898 56.400 0.127 0.000 0.804 12 E CB -0.496 29.271 29.700 0.112 0.000 0.745 12 E HN 0.718 nan 8.360 nan 0.000 0.458 13 W N 1.364 122.718 121.300 0.090 0.000 2.333 13 W HA -0.248 4.412 4.660 -0.000 0.000 0.316 13 W C 2.186 178.841 176.519 0.227 0.000 1.215 13 W CA 1.869 59.291 57.345 0.128 0.000 1.278 13 W CB -0.983 28.553 29.460 0.126 0.000 1.154 13 W HN 0.086 nan 8.180 nan 0.000 0.486 14 F N 0.945 120.818 119.950 -0.128 0.000 2.065 14 F HA -0.289 4.238 4.527 0.000 0.000 0.298 14 F C 2.152 177.819 175.800 -0.223 0.000 1.112 14 F CA 2.606 60.379 58.000 -0.379 0.000 1.212 14 F CB -0.708 38.212 39.000 -0.134 0.000 0.975 14 F HN -0.115 nan 8.300 nan 0.000 0.476 15 L N 0.622 121.540 121.223 -0.509 0.000 2.079 15 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 15 L C 2.696 179.319 176.870 -0.411 0.000 1.081 15 L CA 1.566 56.057 54.840 -0.581 0.000 0.752 15 L CB -1.038 40.861 42.059 -0.266 0.000 0.896 15 L HN 0.418 nan 8.230 nan 0.000 0.433 16 S N -2.056 113.469 115.700 -0.292 0.000 2.595 16 S HA -0.155 4.315 4.470 -0.000 0.000 0.235 16 S C 1.510 175.835 174.600 -0.457 0.000 0.974 16 S CA 0.611 58.631 58.200 -0.301 0.000 0.942 16 S CB -0.495 62.565 63.200 -0.234 0.000 0.766 16 S HN 0.506 nan 8.310 nan 0.000 0.536 17 H N -0.726 118.074 119.070 -0.451 0.000 2.586 17 H HA 0.364 4.920 4.556 -0.000 0.000 0.273 17 H C 0.209 175.244 175.328 -0.488 0.000 0.997 17 H CA -0.145 55.646 56.048 -0.428 0.000 1.177 17 H CB 0.322 29.815 29.762 -0.449 0.000 1.471 17 H HN 0.449 nan 8.280 nan 0.000 0.538 18 C N 0.675 119.697 119.300 -0.463 0.000 2.423 18 C HA 0.403 4.863 4.460 -0.000 0.000 0.378 18 C C 0.313 175.011 174.990 -0.487 0.000 1.244 18 C CA -0.760 57.964 59.018 -0.490 0.000 1.978 18 C CB 1.727 29.175 27.740 -0.487 0.000 2.252 18 C HN 0.428 nan 8.230 nan 0.000 0.526 19 H N 0.794 119.754 119.070 -0.184 0.000 2.481 19 H HA 0.487 5.043 4.556 -0.000 0.000 0.333 19 H C -0.626 174.575 175.328 -0.210 0.000 1.066 19 H CA -0.181 55.772 56.048 -0.159 0.000 1.209 19 H CB 1.063 30.727 29.762 -0.163 0.000 1.445 19 H HN 0.458 nan 8.280 nan 0.000 0.488 20 I N 4.397 125.006 120.570 0.064 0.000 2.315 20 I HA 0.165 4.335 4.170 -0.000 0.000 0.291 20 I C 0.278 176.561 176.117 0.277 0.000 1.006 20 I CA -0.091 61.266 61.300 0.094 0.000 1.265 20 I CB 0.497 38.549 38.000 0.087 0.000 1.387 20 I HN 0.470 nan 8.210 nan 0.000 0.475 21 H N 5.325 124.484 119.070 0.148 0.000 2.569 21 H HA 0.439 4.995 4.556 -0.000 0.000 0.357 21 H C -0.756 174.631 175.328 0.098 0.000 1.153 21 H CA -1.190 54.905 56.048 0.078 0.000 1.193 21 H CB 2.134 31.928 29.762 0.055 0.000 1.602 21 H HN 0.429 nan 8.280 nan 0.000 0.523 22 K N 2.075 122.523 120.400 0.079 0.000 2.118 22 K HA 0.330 4.650 4.320 -0.000 0.000 0.267 22 K C -1.313 175.238 176.600 -0.082 0.000 0.991 22 K CA -0.482 55.846 56.287 0.069 0.000 0.916 22 K CB 1.186 33.696 32.500 0.017 0.000 1.041 22 K HN 0.463 nan 8.250 nan 0.000 0.455 23 Y N 1.836 122.151 120.300 0.025 0.000 2.331 23 Y HA 0.204 4.754 4.550 -0.000 0.000 0.326 23 Y C -2.187 173.711 175.900 -0.004 0.000 1.020 23 Y CA -2.185 55.920 58.100 0.008 0.000 1.136 23 Y CB 1.684 40.141 38.460 -0.004 0.000 1.157 23 Y HN 0.496 nan 8.280 nan 0.000 0.444 24 P HA -0.029 nan 4.420 nan 0.000 0.270 24 P C 0.128 177.467 177.300 0.065 0.000 1.223 24 P CA -0.072 63.066 63.100 0.062 0.000 0.785 24 P CB 1.224 32.942 31.700 0.031 0.000 0.923 25 S N 1.593 117.313 115.700 0.034 0.000 2.546 25 S HA -0.018 4.452 4.470 -0.000 0.000 0.290 25 S C 0.756 175.367 174.600 0.019 0.000 1.290 25 S CA 0.344 58.554 58.200 0.017 0.000 1.069 25 S CB -0.747 62.453 63.200 0.000 0.000 0.846 25 S HN 0.475 nan 8.310 nan 0.000 0.495 26 K N 0.300 120.707 120.400 0.012 0.000 3.553 26 K HA -0.139 4.181 4.320 -0.000 0.000 0.303 26 K C 0.284 176.899 176.600 0.026 0.000 1.327 26 K CA 1.370 57.664 56.287 0.012 0.000 0.983 26 K CB -2.669 29.836 32.500 0.008 0.000 1.275 26 K HN 0.902 nan 8.250 nan 0.000 0.453 27 S N 0.199 115.930 115.700 0.051 0.000 2.601 27 S HA 0.463 4.933 4.470 -0.000 0.000 0.271 27 S C 0.298 174.928 174.600 0.050 0.000 1.305 27 S CA -0.373 57.879 58.200 0.086 0.000 1.022 27 S CB 1.711 65.004 63.200 0.155 0.000 0.940 27 S HN 0.109 nan 8.310 nan 0.000 0.525 28 T N 3.120 117.695 114.554 0.036 0.000 2.771 28 T HA 0.340 4.690 4.350 -0.000 0.000 0.291 28 T C 0.853 175.458 174.700 -0.159 0.000 0.954 28 T CA -0.456 61.580 62.100 -0.107 0.000 1.045 28 T CB 0.687 69.412 68.868 -0.239 0.000 0.917 28 T HN 0.484 nan 8.240 nan 0.000 0.484 29 L N 3.605 124.634 121.223 -0.325 0.000 2.202 29 L HA 0.409 4.749 4.340 -0.000 0.000 0.205 29 L C 0.494 177.125 176.870 -0.397 0.000 1.083 29 L CA 1.110 55.646 54.840 -0.508 0.000 0.790 29 L CB 0.047 41.601 42.059 -0.842 0.000 0.942 29 L HN 0.585 nan 8.230 nan 0.000 0.452 30 I N -1.258 119.091 120.570 -0.367 0.000 2.534 30 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 30 I C -0.860 175.083 176.117 -0.290 0.000 1.077 30 I CA -0.648 60.494 61.300 -0.263 0.000 1.051 30 I CB 1.770 39.642 38.000 -0.214 0.000 1.234 30 I HN -0.010 nan 8.210 nan 0.000 0.425 31 H N 5.490 124.508 119.070 -0.087 0.000 2.488 31 H HA 0.238 4.794 4.556 -0.000 0.000 0.322 31 H C -0.400 174.600 175.328 -0.546 0.000 1.078 31 H CA -0.446 55.493 56.048 -0.182 0.000 1.260 31 H CB 1.910 31.684 29.762 0.020 0.000 1.425 31 H HN 0.566 nan 8.280 nan 0.000 0.471 32 Q N 0.968 120.002 119.800 -1.276 0.000 2.315 32 Q HA 0.114 4.454 4.340 -0.000 0.000 0.289 32 Q C 0.743 176.381 176.000 -0.603 0.000 1.044 32 Q CA 1.165 56.277 55.803 -1.151 0.000 0.920 32 Q CB 0.377 27.824 28.738 -2.151 0.000 1.214 32 Q HN 1.061 nan 8.270 nan 0.000 0.392 33 G N 3.036 111.628 108.800 -0.345 0.000 2.284 33 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.230 33 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.230 33 G C -0.117 174.724 174.900 -0.099 0.000 1.021 33 G CA 0.161 45.154 45.100 -0.178 0.000 0.619 33 G HN 0.656 nan 8.290 nan 0.000 0.510 34 E N 1.326 121.474 120.200 -0.087 0.000 2.422 34 E HA 0.323 4.673 4.350 -0.000 0.000 0.260 34 E C 0.370 176.952 176.600 -0.029 0.000 1.108 34 E CA 0.059 56.441 56.400 -0.031 0.000 0.943 34 E CB 0.426 30.133 29.700 0.011 0.000 0.961 34 E HN 0.309 nan 8.360 nan 0.000 0.443 35 K N 0.938 121.328 120.400 -0.016 0.000 2.412 35 K HA 0.153 4.473 4.320 -0.000 0.000 0.281 35 K C -0.554 176.030 176.600 -0.027 0.000 1.027 35 K CA -0.275 56.003 56.287 -0.015 0.000 0.989 35 K CB 0.786 33.277 32.500 -0.014 0.000 0.935 35 K HN 0.437 nan 8.250 nan 0.000 0.475 36 A N 4.005 126.823 122.820 -0.003 0.000 2.343 36 A HA 0.123 4.443 4.320 -0.000 0.000 0.305 36 A C 0.060 177.553 177.584 -0.151 0.000 1.308 36 A CA -0.187 51.846 52.037 -0.008 0.000 0.949 36 A CB -0.055 19.036 19.000 0.153 0.000 1.148 36 A HN 0.910 nan 8.150 nan 0.000 0.545 37 E N 1.103 120.996 120.200 -0.512 0.000 2.712 37 E HA 0.109 4.459 4.350 -0.000 0.000 0.221 37 E C -0.685 175.226 176.600 -1.147 0.000 0.943 37 E CA 0.112 56.067 56.400 -0.742 0.000 1.259 37 E CB 1.203 30.736 29.700 -0.278 0.000 1.167 37 E HN 0.587 nan 8.360 nan 0.000 0.569 38 T N 1.042 114.882 114.554 -1.191 0.000 2.909 38 T HA 0.454 4.803 4.350 -0.000 0.000 0.299 38 T C -1.379 172.924 174.700 -0.661 0.000 1.073 38 T CA -0.613 60.980 62.100 -0.845 0.000 0.999 38 T CB 2.201 70.711 68.868 -0.597 0.000 1.098 38 T HN -0.061 nan 8.240 nan 0.000 0.477 39 L N 2.612 123.588 121.223 -0.413 0.000 2.331 39 L HA 0.735 5.075 4.340 -0.000 0.000 0.275 39 L C -1.722 174.948 176.870 -0.334 0.000 1.022 39 L CA -0.516 54.224 54.840 -0.167 0.000 0.812 39 L CB 0.713 42.686 42.059 -0.144 0.000 1.257 39 L HN 0.641 nan 8.230 nan 0.000 0.435 40 Y N 3.412 123.800 120.300 0.148 0.000 2.562 40 Y HA 0.562 5.112 4.550 -0.000 0.000 0.343 40 Y C -1.309 174.736 175.900 0.242 0.000 1.025 40 Y CA -0.425 57.762 58.100 0.145 0.000 1.082 40 Y CB 1.886 40.368 38.460 0.038 0.000 1.264 40 Y HN 0.523 nan 8.280 nan 0.000 0.478 41 Y N 2.132 122.551 120.300 0.198 0.000 2.361 41 Y HA 0.530 5.080 4.550 -0.000 0.000 0.328 41 Y C -1.285 174.615 175.900 0.000 0.000 1.044 41 Y CA -1.196 56.907 58.100 0.004 0.000 1.085 41 Y CB 1.002 39.488 38.460 0.044 0.000 1.194 41 Y HN 0.530 nan 8.280 nan 0.000 0.438 42 I N 7.742 128.023 120.570 -0.482 0.000 2.363 42 I HA 0.079 4.248 4.170 -0.000 0.000 0.292 42 I C 1.136 177.058 176.117 -0.325 0.000 1.075 42 I CA -0.137 60.978 61.300 -0.308 0.000 1.333 42 I CB 0.953 38.791 38.000 -0.270 0.000 1.415 42 I HN 0.719 nan 8.210 nan 0.000 0.502 43 V N 3.137 123.017 119.914 -0.056 0.000 2.878 43 V HA 0.187 4.307 4.120 -0.000 0.000 0.250 43 V C 0.725 176.819 176.094 0.000 0.000 1.075 43 V CA 0.902 63.225 62.300 0.039 0.000 1.096 43 V CB -0.198 31.697 31.823 0.119 0.000 0.724 43 V HN 0.778 nan 8.190 nan 0.000 0.467 44 K N -0.793 119.599 120.400 -0.013 0.000 2.542 44 K HA 0.567 4.887 4.320 -0.000 0.000 0.259 44 K C -0.206 176.379 176.600 -0.025 0.000 0.932 44 K CA 0.143 56.422 56.287 -0.013 0.000 0.820 44 K CB 1.735 34.243 32.500 0.013 0.000 1.345 44 K HN 0.835 nan 8.250 nan 0.000 0.432 45 G N 0.976 109.755 108.800 -0.035 0.000 2.582 45 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.222 45 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.222 45 G C -1.216 173.645 174.900 -0.066 0.000 1.311 45 G CA -0.324 44.750 45.100 -0.043 0.000 0.915 45 G HN 1.156 nan 8.290 nan 0.000 0.528 46 S N -1.870 113.785 115.700 -0.074 0.000 2.579 46 S HA 0.964 5.434 4.470 -0.000 0.000 0.272 46 S C -0.367 174.186 174.600 -0.077 0.000 1.141 46 S CA 0.321 58.471 58.200 -0.084 0.000 0.843 46 S CB 1.855 64.990 63.200 -0.110 0.000 1.122 46 S HN 2.458 nan 8.310 nan 0.000 0.468 47 V N -2.335 117.551 119.914 -0.047 0.000 3.160 47 V HA 1.048 5.168 4.120 -0.000 0.000 0.310 47 V C -0.399 175.757 176.094 0.104 0.000 1.181 47 V CA -0.857 61.432 62.300 -0.018 0.000 1.047 47 V CB 1.111 32.892 31.823 -0.070 0.000 1.068 47 V HN 1.720 nan 8.190 nan 0.000 0.441 48 A N 1.046 123.942 122.820 0.126 0.000 2.355 48 A HA 0.901 5.221 4.320 -0.000 0.000 0.324 48 A C -0.806 176.827 177.584 0.081 0.000 1.117 48 A CA -0.755 51.413 52.037 0.218 0.000 0.785 48 A CB 1.839 21.003 19.000 0.272 0.000 1.254 48 A HN 1.423 nan 8.150 nan 0.000 0.453 49 V N 2.818 122.759 119.914 0.044 0.000 2.384 49 V HA 0.540 4.660 4.120 -0.000 0.000 0.287 49 V C -0.725 175.392 176.094 0.037 0.000 1.020 49 V CA -0.147 62.173 62.300 0.034 0.000 0.850 49 V CB 0.710 32.541 31.823 0.014 0.000 0.987 49 V HN 0.730 nan 8.190 nan 0.000 0.436 50 L N 6.115 127.401 121.223 0.105 0.000 2.350 50 L HA 0.746 5.086 4.340 -0.000 0.000 0.260 50 L C -0.403 176.614 176.870 0.246 0.000 1.015 50 L CA -0.538 54.372 54.840 0.116 0.000 0.821 50 L CB 2.074 44.173 42.059 0.068 0.000 1.370 50 L HN 0.631 nan 8.230 nan 0.000 0.416 51 I N -1.822 118.861 120.570 0.188 0.000 2.785 51 I HA 0.727 4.897 4.170 -0.000 0.000 0.302 51 I C -1.127 175.083 176.117 0.153 0.000 1.069 51 I CA -0.868 60.590 61.300 0.263 0.000 1.045 51 I CB 2.288 40.362 38.000 0.124 0.000 1.236 51 I HN 0.479 nan 8.210 nan 0.000 0.429 52 K N 2.727 123.236 120.400 0.182 0.000 2.318 52 K HA 0.584 4.904 4.320 -0.000 0.000 0.249 52 K C -1.351 175.192 176.600 -0.096 0.000 0.942 52 K CA -0.869 55.411 56.287 -0.012 0.000 0.808 52 K CB 1.885 34.259 32.500 -0.210 0.000 1.189 52 K HN 0.556 nan 8.250 nan 0.000 0.428 53 H N 1.830 120.924 119.070 0.041 0.000 2.924 53 H HA 0.126 4.682 4.556 0.000 0.000 0.333 53 H C -0.894 174.443 175.328 0.015 0.000 0.979 53 H CA -0.728 55.344 56.048 0.040 0.000 1.326 53 H CB 1.536 31.316 29.762 0.029 0.000 1.600 53 H HN 0.599 nan 8.280 nan 0.000 0.520 54 E N 2.128 122.414 120.200 0.143 0.000 2.760 54 E HA -0.033 4.317 4.350 -0.000 0.000 0.268 54 E C 0.098 176.738 176.600 0.066 0.000 0.935 54 E CA 0.924 57.371 56.400 0.079 0.000 0.960 54 E CB 0.145 29.888 29.700 0.072 0.000 0.931 54 E HN 0.655 nan 8.360 nan 0.000 0.483 55 E N 1.370 121.590 120.200 0.033 0.000 7.490 55 E HA -0.192 4.158 4.350 -0.000 0.000 0.427 55 E C 0.561 177.175 176.600 0.022 0.000 0.456 55 E CA 1.055 57.467 56.400 0.020 0.000 0.812 55 E CB -1.326 28.383 29.700 0.016 0.000 0.952 55 E HN 0.896 nan 8.360 nan 0.000 0.270 56 G N 2.814 111.619 108.800 0.009 0.000 2.527 56 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.218 56 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.218 56 G C 0.715 175.617 174.900 0.002 0.000 1.177 56 G CA 0.715 45.819 45.100 0.007 0.000 0.695 56 G HN 1.189 nan 8.290 nan 0.000 0.517 57 K N -0.089 120.317 120.400 0.011 0.000 1.279 57 K HA -0.185 4.135 4.320 -0.000 0.000 0.731 57 K C 0.193 176.781 176.600 -0.021 0.000 1.968 57 K CA 1.027 57.303 56.287 -0.019 0.000 1.135 57 K CB -1.136 31.333 32.500 -0.052 0.000 2.074 57 K HN 0.717 nan 8.250 nan 0.000 0.473 58 E N 0.463 120.618 120.200 -0.073 0.000 3.048 58 E HA -0.097 4.253 4.350 -0.000 0.000 0.280 58 E C 0.027 176.611 176.600 -0.027 0.000 0.905 58 E CA 1.654 58.010 56.400 -0.073 0.000 0.977 58 E CB 0.094 29.727 29.700 -0.111 0.000 0.954 58 E HN 0.317 nan 8.360 nan 0.000 0.500 59 M N 3.340 122.935 119.600 -0.010 0.000 2.378 59 M HA 0.392 4.872 4.480 -0.000 0.000 0.289 59 M C -1.696 174.592 176.300 -0.020 0.000 1.136 59 M CA -0.470 54.826 55.300 -0.006 0.000 0.917 59 M CB 1.354 33.968 32.600 0.023 0.000 1.669 59 M HN 0.377 nan 8.290 nan 0.000 0.461 60 I N 5.685 126.218 120.570 -0.061 0.000 2.291 60 I HA 0.120 4.290 4.170 -0.000 0.000 0.292 60 I C 0.613 176.652 176.117 -0.130 0.000 1.064 60 I CA -0.213 61.016 61.300 -0.118 0.000 1.269 60 I CB 1.055 38.921 38.000 -0.224 0.000 1.418 60 I HN 0.877 nan 8.210 nan 0.000 0.485 61 L N 4.147 125.320 121.223 -0.084 0.000 2.109 61 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 61 L C 0.952 177.758 176.870 -0.107 0.000 1.086 61 L CA 1.029 55.828 54.840 -0.067 0.000 0.760 61 L CB 0.045 42.091 42.059 -0.022 0.000 0.910 61 L HN 0.693 nan 8.230 nan 0.000 0.437 62 S N -3.082 112.526 115.700 -0.153 0.000 2.633 62 S HA 0.369 4.839 4.470 -0.000 0.000 0.271 62 S C -1.856 172.657 174.600 -0.145 0.000 1.112 62 S CA -0.738 57.363 58.200 -0.165 0.000 0.828 62 S CB 0.630 63.800 63.200 -0.049 0.000 1.086 62 S HN -0.064 nan 8.310 nan 0.000 0.461 63 Y N 1.288 121.583 120.300 -0.007 0.000 2.420 63 Y HA 0.755 5.305 4.550 0.000 0.000 0.334 63 Y C 0.078 175.966 175.900 -0.020 0.000 1.094 63 Y CA -0.961 57.129 58.100 -0.017 0.000 1.126 63 Y CB 1.401 39.851 38.460 -0.016 0.000 1.217 63 Y HN 0.591 nan 8.280 nan 0.000 0.462 64 L N 2.810 124.117 121.223 0.141 0.000 2.388 64 L HA 0.549 4.889 4.340 -0.000 0.000 0.264 64 L C -0.981 175.888 176.870 -0.000 0.000 0.998 64 L CA -0.763 54.106 54.840 0.048 0.000 0.817 64 L CB 2.424 44.493 42.059 0.017 0.000 1.338 64 L HN 0.697 nan 8.230 nan 0.000 0.414 65 N N -0.656 118.023 118.700 -0.034 0.000 3.038 65 N HA 0.354 5.094 4.740 -0.000 0.000 0.307 65 N C -1.494 173.944 175.510 -0.120 0.000 1.441 65 N CA -1.030 51.980 53.050 -0.066 0.000 0.772 65 N CB 0.593 39.053 38.487 -0.044 0.000 1.651 65 N HN 0.427 nan 8.380 nan 0.000 0.593 66 Q N 0.086 119.816 119.800 -0.116 0.000 2.304 66 Q HA 0.172 4.511 4.340 -0.000 0.000 0.315 66 Q C 0.668 176.548 176.000 -0.201 0.000 1.075 66 Q CA 1.239 56.948 55.803 -0.157 0.000 0.988 66 Q CB -0.061 28.628 28.738 -0.082 0.000 1.146 66 Q HN 0.969 nan 8.270 nan 0.000 0.383 67 G N 2.347 110.904 108.800 -0.404 0.000 2.217 67 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.246 67 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.246 67 G C -0.341 174.261 174.900 -0.496 0.000 0.990 67 G CA -0.034 44.829 45.100 -0.395 0.000 0.627 67 G HN 0.633 nan 8.290 nan 0.000 0.522 68 D N 0.293 120.422 120.400 -0.452 0.000 2.256 68 D HA 0.579 5.219 4.640 -0.000 0.000 0.250 68 D C 0.337 176.454 176.300 -0.305 0.000 1.093 68 D CA -0.181 53.674 54.000 -0.243 0.000 0.882 68 D CB 0.692 41.434 40.800 -0.096 0.000 1.185 68 D HN 0.061 nan 8.370 nan 0.000 0.437 69 F N 1.312 121.263 119.950 0.002 0.000 2.382 69 F HA 0.411 4.938 4.527 -0.000 0.000 0.331 69 F C 0.789 176.619 175.800 0.050 0.000 1.121 69 F CA -0.214 57.842 58.000 0.092 0.000 1.183 69 F CB 0.690 39.741 39.000 0.085 0.000 1.207 69 F HN 0.073 nan 8.300 nan 0.000 0.555 70 I N 0.001 120.746 120.570 0.292 0.000 2.894 70 I HA 0.522 4.692 4.170 -0.000 0.000 0.302 70 I C 0.362 176.653 176.117 0.289 0.000 1.188 70 I CA -1.165 60.256 61.300 0.201 0.000 1.014 70 I CB 2.000 40.053 38.000 0.087 0.000 1.242 70 I HN 0.654 nan 8.210 nan 0.000 0.430 71 G N 2.798 111.730 108.800 0.219 0.000 2.198 71 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.257 71 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.257 71 G C 0.667 175.701 174.900 0.222 0.000 1.042 71 G CA 0.598 45.853 45.100 0.259 0.000 0.791 71 G HN 0.914 nan 8.290 nan 0.000 0.502 72 E N -0.130 120.142 120.200 0.121 0.000 2.400 72 E HA 0.102 4.452 4.350 -0.000 0.000 0.195 72 E C 2.352 178.924 176.600 -0.047 0.000 1.012 72 E CA 0.250 56.636 56.400 -0.025 0.000 0.875 72 E CB -0.377 29.287 29.700 -0.061 0.000 0.859 72 E HN 0.545 nan 8.360 nan 0.000 0.498 73 L N 0.764 122.021 121.223 0.058 0.000 2.265 73 L HA 0.008 4.348 4.340 -0.000 0.000 0.215 73 L C 2.175 179.079 176.870 0.057 0.000 1.117 73 L CA 1.308 56.197 54.840 0.081 0.000 0.782 73 L CB -0.299 41.802 42.059 0.071 0.000 0.914 73 L HN 0.248 nan 8.230 nan 0.000 0.441 74 G N -0.928 107.891 108.800 0.032 0.000 3.126 74 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.224 74 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.224 74 G C 1.348 176.054 174.900 -0.322 0.000 1.142 74 G CA -0.269 44.851 45.100 0.033 0.000 0.759 74 G HN 0.147 nan 8.290 nan 0.000 0.550 75 L N -0.043 120.627 121.223 -0.922 0.000 2.079 75 L HA 0.133 4.473 4.340 -0.000 0.000 0.210 75 L C 1.840 178.088 176.870 -1.038 0.000 1.081 75 L CA 1.671 55.527 54.840 -1.639 0.000 0.752 75 L CB -0.519 40.525 42.059 -1.691 0.000 0.896 75 L HN 0.212 nan 8.230 nan 0.000 0.433 76 F N -0.396 119.388 119.950 -0.277 0.000 2.797 76 F HA 0.261 4.788 4.527 0.000 0.000 0.302 76 F C 0.818 176.562 175.800 -0.093 0.000 1.130 76 F CA 0.081 57.990 58.000 -0.151 0.000 1.387 76 F CB -0.151 38.782 39.000 -0.112 0.000 1.107 76 F HN 0.166 nan 8.300 nan 0.000 0.577 77 E N 0.682 120.888 120.200 0.010 0.000 2.349 77 E HA 0.147 4.497 4.350 -0.000 0.000 0.290 77 E C -0.863 175.755 176.600 0.030 0.000 0.901 77 E CA -0.423 55.998 56.400 0.034 0.000 0.800 77 E CB 1.187 30.920 29.700 0.056 0.000 1.303 77 E HN 0.175 nan 8.360 nan 0.000 0.397 78 E N 1.207 121.431 120.200 0.040 0.000 2.422 78 E HA 0.258 4.608 4.350 -0.000 0.000 0.260 78 E C 0.676 177.309 176.600 0.055 0.000 1.108 78 E CA 0.900 57.339 56.400 0.064 0.000 0.943 78 E CB 0.554 30.286 29.700 0.054 0.000 0.961 78 E HN 0.841 nan 8.360 nan 0.000 0.443 79 G N 1.354 110.188 108.800 0.058 0.000 2.143 79 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 79 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 79 G C 0.017 174.939 174.900 0.037 0.000 0.991 79 G CA 0.165 45.288 45.100 0.039 0.000 0.689 79 G HN 0.428 nan 8.290 nan 0.000 0.522 80 Q N -0.348 119.484 119.800 0.053 0.000 2.193 80 Q HA 0.593 4.933 4.340 -0.000 0.000 0.246 80 Q C -0.013 176.005 176.000 0.031 0.000 0.959 80 Q CA -0.589 55.239 55.803 0.042 0.000 0.904 80 Q CB 1.362 30.133 28.738 0.054 0.000 1.238 80 Q HN 0.542 nan 8.270 nan 0.000 0.469 81 E N 1.035 121.238 120.200 0.005 0.000 2.214 81 E HA 0.279 4.629 4.350 -0.000 0.000 0.274 81 E C -0.746 175.832 176.600 -0.037 0.000 0.977 81 E CA -0.964 55.421 56.400 -0.025 0.000 0.827 81 E CB 1.072 30.741 29.700 -0.051 0.000 1.130 81 E HN 0.134 nan 8.360 nan 0.000 0.394 82 R N 1.172 121.633 120.500 -0.065 0.000 2.502 82 R HA -0.023 4.317 4.340 -0.000 0.000 0.292 82 R C 0.840 177.053 176.300 -0.144 0.000 0.998 82 R CA 0.147 56.196 56.100 -0.086 0.000 1.056 82 R CB 0.086 30.308 30.300 -0.129 0.000 0.939 82 R HN 0.636 nan 8.270 nan 0.000 0.411 83 S N 0.565 116.206 115.700 -0.099 0.000 2.631 83 S HA 0.314 4.784 4.470 -0.000 0.000 0.217 83 S C 0.556 175.074 174.600 -0.137 0.000 0.958 83 S CA 0.175 58.313 58.200 -0.104 0.000 0.920 83 S CB 0.277 63.453 63.200 -0.041 0.000 0.776 83 S HN 0.718 nan 8.310 nan 0.000 0.517 84 A N -0.068 122.633 122.820 -0.198 0.000 2.540 84 A HA 0.546 4.866 4.320 -0.000 0.000 0.291 84 A C -1.749 175.699 177.584 -0.228 0.000 1.083 84 A CA -0.921 51.025 52.037 -0.153 0.000 0.650 84 A CB 0.169 19.162 19.000 -0.012 0.000 1.292 84 A HN 0.391 nan 8.150 nan 0.000 0.435 85 W N 1.034 122.308 121.300 -0.043 0.000 2.390 85 W HA 0.554 5.214 4.660 -0.000 0.000 0.312 85 W C -1.003 175.460 176.519 -0.094 0.000 1.123 85 W CA -0.299 57.005 57.345 -0.069 0.000 1.202 85 W CB 1.875 31.305 29.460 -0.050 0.000 1.251 85 W HN 0.474 nan 8.180 nan 0.000 0.511 86 V N 4.868 124.800 119.914 0.030 0.000 2.407 86 V HA 0.435 4.555 4.120 -0.000 0.000 0.291 86 V C 0.064 176.100 176.094 -0.096 0.000 1.018 86 V CA -0.912 61.358 62.300 -0.051 0.000 0.842 86 V CB 1.639 33.376 31.823 -0.144 0.000 0.996 86 V HN 0.461 nan 8.190 nan 0.000 0.426 87 R N 3.406 123.875 120.500 -0.050 0.000 2.670 87 R HA 0.796 5.136 4.340 -0.000 0.000 0.289 87 R C -0.148 176.114 176.300 -0.064 0.000 0.965 87 R CA -0.514 55.550 56.100 -0.061 0.000 0.899 87 R CB 1.975 32.268 30.300 -0.012 0.000 1.173 87 R HN 0.786 nan 8.270 nan 0.000 0.456 88 A N 3.005 125.780 122.820 -0.075 0.000 2.488 88 A HA 0.073 4.393 4.320 -0.000 0.000 0.249 88 A C 0.623 178.189 177.584 -0.031 0.000 1.083 88 A CA 0.077 52.079 52.037 -0.059 0.000 0.768 88 A CB 0.418 19.406 19.000 -0.021 0.000 1.017 88 A HN 0.930 nan 8.150 nan 0.000 0.496 89 K N 0.798 121.171 120.400 -0.045 0.000 2.354 89 K HA 0.095 4.415 4.320 -0.000 0.000 0.194 89 K C 0.357 176.920 176.600 -0.063 0.000 1.038 89 K CA 1.259 57.510 56.287 -0.060 0.000 1.052 89 K CB 0.215 32.642 32.500 -0.122 0.000 0.861 89 K HN 0.920 nan 8.250 nan 0.000 0.535 90 T N -3.404 111.121 114.554 -0.048 0.000 2.731 90 T HA 0.569 4.919 4.350 -0.000 0.000 0.300 90 T C -0.885 173.809 174.700 -0.009 0.000 1.283 90 T CA -0.830 61.250 62.100 -0.034 0.000 1.005 90 T CB 0.974 69.814 68.868 -0.046 0.000 1.420 90 T HN 0.010 nan 8.240 nan 0.000 0.503 91 A N -0.048 122.773 122.820 0.002 0.000 2.520 91 A HA 0.530 4.850 4.320 -0.000 0.000 0.245 91 A C 0.308 177.910 177.584 0.031 0.000 1.072 91 A CA -0.375 51.677 52.037 0.025 0.000 0.761 91 A CB -1.034 17.978 19.000 0.019 0.000 1.004 91 A HN 0.968 nan 8.150 nan 0.000 0.499 92 C N 1.563 120.905 119.300 0.070 0.000 2.707 92 C HA 0.658 5.118 4.460 -0.000 0.000 0.313 92 C C 0.016 175.087 174.990 0.135 0.000 1.209 92 C CA -0.565 58.494 59.018 0.069 0.000 1.635 92 C CB 1.456 29.210 27.740 0.023 0.000 2.206 92 C HN 0.911 nan 8.230 nan 0.000 0.485 93 E N 0.955 121.215 120.200 0.101 0.000 2.216 93 E HA 0.586 4.936 4.350 -0.000 0.000 0.260 93 E C -1.430 175.242 176.600 0.121 0.000 0.880 93 E CA -0.198 56.282 56.400 0.134 0.000 0.765 93 E CB 2.178 31.932 29.700 0.090 0.000 1.174 93 E HN 0.422 nan 8.360 nan 0.000 0.417 94 V N 2.191 122.218 119.914 0.189 0.000 2.760 94 V HA 0.765 4.885 4.120 -0.000 0.000 0.309 94 V C -1.030 175.179 176.094 0.193 0.000 1.077 94 V CA -0.492 61.903 62.300 0.158 0.000 0.910 94 V CB 1.682 33.552 31.823 0.079 0.000 1.008 94 V HN 0.770 nan 8.190 nan 0.000 0.424 95 A N 5.379 128.306 122.820 0.178 0.000 2.302 95 A HA 0.858 5.178 4.320 -0.000 0.000 0.285 95 A C -0.205 177.440 177.584 0.101 0.000 1.105 95 A CA -0.207 51.878 52.037 0.080 0.000 0.816 95 A CB 0.572 19.574 19.000 0.003 0.000 1.067 95 A HN 1.115 nan 8.150 nan 0.000 0.489 96 E N 0.541 120.705 120.200 -0.059 0.000 2.356 96 E HA 0.763 5.113 4.350 -0.000 0.000 0.275 96 E C -1.286 175.204 176.600 -0.183 0.000 0.904 96 E CA -0.692 55.605 56.400 -0.173 0.000 0.757 96 E CB 1.887 31.451 29.700 -0.227 0.000 1.232 96 E HN 0.648 nan 8.360 nan 0.000 0.442 97 I N 1.021 121.485 120.570 -0.177 0.000 2.918 97 I HA 0.328 4.498 4.170 -0.000 0.000 0.301 97 I C -0.946 175.116 176.117 -0.092 0.000 1.312 97 I CA -0.701 60.545 61.300 -0.091 0.000 1.007 97 I CB 2.378 40.395 38.000 0.029 0.000 1.281 97 I HN 0.874 nan 8.210 nan 0.000 0.440 98 S N 4.886 120.559 115.700 -0.046 0.000 2.585 98 S HA 0.213 4.683 4.470 -0.000 0.000 0.273 98 S C 0.915 175.566 174.600 0.085 0.000 1.339 98 S CA -0.144 58.021 58.200 -0.058 0.000 1.028 98 S CB 0.651 63.840 63.200 -0.020 0.000 0.906 98 S HN 0.708 nan 8.310 nan 0.000 0.528 99 Y N 0.907 121.177 120.300 -0.051 0.000 2.165 99 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 99 Y C 2.605 178.520 175.900 0.025 0.000 1.155 99 Y CA 1.233 59.309 58.100 -0.040 0.000 1.164 99 Y CB -0.239 38.169 38.460 -0.086 0.000 0.978 99 Y HN 0.601 nan 8.280 nan 0.000 0.513 100 K N 0.970 121.475 120.400 0.176 0.000 2.009 100 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 100 K C 1.810 178.458 176.600 0.079 0.000 1.049 100 K CA 1.561 57.907 56.287 0.099 0.000 0.929 100 K CB -0.217 32.321 32.500 0.064 0.000 0.714 100 K HN 0.124 nan 8.250 nan 0.000 0.440 101 K N -1.140 119.307 120.400 0.078 0.000 2.147 101 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 101 K C 2.086 178.710 176.600 0.040 0.000 1.049 101 K CA 1.342 57.654 56.287 0.042 0.000 0.936 101 K CB -0.218 32.301 32.500 0.031 0.000 0.722 101 K HN 0.114 nan 8.250 nan 0.000 0.446 102 F N 1.781 121.716 119.950 -0.025 0.000 2.163 102 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 102 F C 2.071 177.833 175.800 -0.063 0.000 1.094 102 F CA 1.172 59.150 58.000 -0.037 0.000 1.290 102 F CB 0.146 39.149 39.000 0.005 0.000 1.017 102 F HN -0.153 nan 8.300 nan 0.000 0.483 103 R N 0.011 120.550 120.500 0.064 0.000 2.193 103 R HA -0.172 4.168 4.340 -0.000 0.000 0.229 103 R C 2.058 178.301 176.300 -0.095 0.000 1.110 103 R CA 1.568 57.647 56.100 -0.036 0.000 0.988 103 R CB -0.402 29.902 30.300 0.007 0.000 0.871 103 R HN 0.504 nan 8.270 nan 0.000 0.458 104 Q N 0.369 120.119 119.800 -0.083 0.000 2.033 104 Q HA -0.037 4.303 4.340 -0.000 0.000 0.196 104 Q C 2.212 178.150 176.000 -0.102 0.000 0.970 104 Q CA 0.964 56.725 55.803 -0.070 0.000 0.828 104 Q CB -0.035 28.678 28.738 -0.042 0.000 0.895 104 Q HN 0.306 nan 8.270 nan 0.000 0.440 105 L N 0.645 121.746 121.223 -0.202 0.000 2.187 105 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 105 L C 2.289 179.111 176.870 -0.080 0.000 1.100 105 L CA 0.855 55.605 54.840 -0.150 0.000 0.765 105 L CB -0.477 41.280 42.059 -0.503 0.000 0.904 105 L HN 0.297 nan 8.230 nan 0.000 0.437 106 I N -0.637 119.754 120.570 -0.298 0.000 2.127 106 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 106 I C 2.712 178.774 176.117 -0.092 0.000 1.075 106 I CA 1.183 62.340 61.300 -0.239 0.000 1.334 106 I CB -0.318 37.533 38.000 -0.248 0.000 1.040 106 I HN 0.361 nan 8.210 nan 0.000 0.405 107 Q N 0.244 120.003 119.800 -0.068 0.000 2.124 107 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 107 Q C 2.452 178.438 176.000 -0.024 0.000 0.977 107 Q CA 1.314 57.096 55.803 -0.036 0.000 0.850 107 Q CB -0.644 28.079 28.738 -0.025 0.000 0.901 107 Q HN 0.422 nan 8.270 nan 0.000 0.429 108 V N 1.133 121.051 119.914 0.006 0.000 2.295 108 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 108 V C 1.162 177.208 176.094 -0.080 0.000 1.049 108 V CA 1.497 63.801 62.300 0.005 0.000 1.024 108 V CB -0.309 31.592 31.823 0.130 0.000 0.648 108 V HN 0.433 nan 8.190 nan 0.000 0.447 109 N N -0.661 118.003 118.700 -0.059 0.000 2.621 109 N HA 0.212 4.952 4.740 -0.000 0.000 0.271 109 N C -2.524 172.957 175.510 -0.049 0.000 1.181 109 N CA -1.165 51.803 53.050 -0.135 0.000 0.805 109 N CB 2.151 40.409 38.487 -0.382 0.000 1.351 109 N HN -0.034 nan 8.380 nan 0.000 0.539 110 P HA -0.144 nan 4.420 nan 0.000 0.222 110 P C 0.633 177.917 177.300 -0.027 0.000 1.142 110 P CA 1.006 64.080 63.100 -0.043 0.000 0.788 110 P CB 0.237 31.915 31.700 -0.037 0.000 0.767 111 D N -0.835 119.554 120.400 -0.020 0.000 2.182 111 D HA -0.187 4.453 4.640 -0.000 0.000 0.201 111 D C 1.651 177.972 176.300 0.035 0.000 0.986 111 D CA 0.700 54.704 54.000 0.007 0.000 0.847 111 D CB -0.628 40.174 40.800 0.004 0.000 0.942 111 D HN -0.019 nan 8.370 nan 0.000 0.467 112 I N -0.140 120.457 120.570 0.045 0.000 2.394 112 I HA -0.107 4.063 4.170 -0.000 0.000 0.251 112 I C 1.869 177.972 176.117 -0.023 0.000 1.136 112 I CA 0.782 62.101 61.300 0.031 0.000 1.425 112 I CB -0.291 37.703 38.000 -0.010 0.000 1.079 112 I HN 0.159 nan 8.210 nan 0.000 0.425 113 L N -0.460 120.739 121.223 -0.040 0.000 2.131 113 L HA -0.056 4.284 4.340 -0.000 0.000 0.206 113 L C 2.235 179.106 176.870 0.002 0.000 1.087 113 L CA 1.607 56.452 54.840 0.009 0.000 0.767 113 L CB -0.560 41.514 42.059 0.024 0.000 0.917 113 L HN 0.137 nan 8.230 nan 0.000 0.441 114 M N -0.527 119.075 119.600 0.004 0.000 2.108 114 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 114 M C 2.385 178.700 176.300 0.025 0.000 1.066 114 M CA 1.648 56.954 55.300 0.011 0.000 1.107 114 M CB -1.003 31.606 32.600 0.015 0.000 1.356 114 M HN 0.305 nan 8.290 nan 0.000 0.406 115 R N -0.323 120.205 120.500 0.047 0.000 2.092 115 R HA -0.136 4.204 4.340 -0.000 0.000 0.231 115 R C 2.162 178.512 176.300 0.084 0.000 1.119 115 R CA 1.027 57.195 56.100 0.113 0.000 0.970 115 R CB -0.679 29.747 30.300 0.209 0.000 0.864 115 R HN 0.240 nan 8.270 nan 0.000 0.440 116 L N 0.810 121.944 121.223 -0.148 0.000 2.056 116 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 116 L C 1.935 178.745 176.870 -0.100 0.000 1.078 116 L CA 1.813 56.411 54.840 -0.404 0.000 0.749 116 L CB -0.462 41.180 42.059 -0.694 0.000 0.901 116 L HN -0.051 nan 8.230 nan 0.000 0.433 117 S N 0.067 115.743 115.700 -0.040 0.000 2.382 117 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 117 S C 2.110 176.713 174.600 0.004 0.000 1.027 117 S CA 1.023 59.215 58.200 -0.013 0.000 0.991 117 S CB -0.612 62.576 63.200 -0.020 0.000 0.823 117 S HN 0.685 nan 8.310 nan 0.000 0.469 118 A N 1.422 124.258 122.820 0.027 0.000 1.933 118 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 118 A C 2.100 179.718 177.584 0.055 0.000 1.175 118 A CA 1.346 53.408 52.037 0.042 0.000 0.628 118 A CB -0.530 18.507 19.000 0.061 0.000 0.814 118 A HN 0.554 nan 8.150 nan 0.000 0.444 119 Q N -1.098 118.752 119.800 0.082 0.000 2.172 119 Q HA -0.026 4.313 4.340 -0.000 0.000 0.200 119 Q C 2.129 178.169 176.000 0.067 0.000 0.964 119 Q CA 1.391 57.253 55.803 0.099 0.000 0.855 119 Q CB -0.226 28.618 28.738 0.177 0.000 0.918 119 Q HN 0.729 nan 8.270 nan 0.000 0.444 120 M N -0.022 119.605 119.600 0.045 0.000 2.175 120 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 120 M C 2.335 178.642 176.300 0.012 0.000 1.063 120 M CA 1.269 56.586 55.300 0.028 0.000 1.119 120 M CB -0.238 32.370 32.600 0.013 0.000 1.377 120 M HN 0.202 nan 8.290 nan 0.000 0.415 121 A N 0.423 123.247 122.820 0.006 0.000 1.902 121 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 121 A C 2.138 179.729 177.584 0.011 0.000 1.181 121 A CA 1.822 53.859 52.037 0.000 0.000 0.623 121 A CB -0.547 18.452 19.000 -0.002 0.000 0.818 121 A HN 0.344 nan 8.150 nan 0.000 0.443 122 R N 0.114 120.628 120.500 0.024 0.000 2.081 122 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 122 R C 2.223 178.537 176.300 0.024 0.000 1.131 122 R CA 1.837 57.953 56.100 0.027 0.000 0.960 122 R CB -0.494 29.829 30.300 0.039 0.000 0.856 122 R HN 0.560 nan 8.270 nan 0.000 0.436 123 R N -0.344 120.172 120.500 0.028 0.000 2.096 123 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 123 R C 2.103 178.411 176.300 0.012 0.000 1.127 123 R CA 1.405 57.519 56.100 0.023 0.000 0.968 123 R CB -0.549 29.770 30.300 0.031 0.000 0.861 123 R HN 0.175 nan 8.270 nan 0.000 0.440 124 L N 1.281 122.509 121.223 0.008 0.000 2.093 124 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 124 L C 1.995 178.866 176.870 0.002 0.000 1.085 124 L CA 1.694 56.534 54.840 0.001 0.000 0.755 124 L CB -0.242 41.813 42.059 -0.007 0.000 0.904 124 L HN 0.121 nan 8.230 nan 0.000 0.435 125 Q N -1.506 118.298 119.800 0.006 0.000 2.046 125 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 125 Q C 2.162 178.167 176.000 0.009 0.000 0.975 125 Q CA 1.762 57.570 55.803 0.009 0.000 0.836 125 Q CB -0.200 28.546 28.738 0.013 0.000 0.896 125 Q HN 0.411 nan 8.270 nan 0.000 0.428 126 V N 0.452 120.372 119.914 0.010 0.000 2.427 126 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 126 V C 2.075 178.169 176.094 -0.001 0.000 1.051 126 V CA 2.040 64.344 62.300 0.008 0.000 1.048 126 V CB -0.602 31.228 31.823 0.011 0.000 0.666 126 V HN 0.420 nan 8.190 nan 0.000 0.456 127 T N -0.638 113.914 114.554 -0.003 0.000 2.904 127 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 127 T C 2.146 176.837 174.700 -0.016 0.000 1.059 127 T CA 1.569 63.662 62.100 -0.011 0.000 1.137 127 T CB -0.142 68.721 68.868 -0.008 0.000 0.879 127 T HN 0.453 nan 8.240 nan 0.000 0.467 128 S N 0.989 116.683 115.700 -0.011 0.000 2.368 128 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 128 S C 2.061 176.653 174.600 -0.014 0.000 1.029 128 S CA 0.939 59.131 58.200 -0.014 0.000 0.988 128 S CB -0.238 62.960 63.200 -0.004 0.000 0.838 128 S HN 0.598 nan 8.310 nan 0.000 0.462 129 E N 1.286 121.486 120.200 -0.001 0.000 2.110 129 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 129 E C 2.074 178.670 176.600 -0.008 0.000 0.988 129 E CA 1.069 57.474 56.400 0.008 0.000 0.804 129 E CB -0.070 29.640 29.700 0.016 0.000 0.745 129 E HN 0.401 nan 8.360 nan 0.000 0.458 130 K N 0.206 120.595 120.400 -0.019 0.000 2.057 130 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 130 K C 2.081 178.646 176.600 -0.058 0.000 1.050 130 K CA 1.179 57.447 56.287 -0.032 0.000 0.935 130 K CB 0.052 32.533 32.500 -0.032 0.000 0.715 130 K HN 0.025 nan 8.250 nan 0.000 0.439 131 V N 0.881 120.755 119.914 -0.068 0.000 2.287 131 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 131 V C 2.398 178.373 176.094 -0.198 0.000 1.053 131 V CA 2.226 64.460 62.300 -0.110 0.000 1.027 131 V CB -0.871 30.896 31.823 -0.094 0.000 0.646 131 V HN 0.639 nan 8.190 nan 0.000 0.447 132 G N -0.053 108.636 108.800 -0.184 0.000 2.421 132 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 132 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 132 G C 1.419 176.191 174.900 -0.214 0.000 1.171 132 G CA 0.843 45.761 45.100 -0.304 0.000 0.775 132 G HN 0.516 nan 8.290 nan 0.000 0.543 133 N N 0.666 119.334 118.700 -0.053 0.000 2.104 133 N HA -0.072 4.668 4.740 -0.000 0.000 0.190 133 N C 2.256 177.747 175.510 -0.032 0.000 1.024 133 N CA 0.817 53.870 53.050 0.004 0.000 0.853 133 N CB -0.426 38.065 38.487 0.007 0.000 1.008 133 N HN 0.299 nan 8.380 nan 0.000 0.424 134 L N 0.284 121.457 121.223 -0.084 0.000 2.141 134 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 134 L C 2.247 179.051 176.870 -0.111 0.000 1.094 134 L CA 0.987 55.779 54.840 -0.080 0.000 0.763 134 L CB -0.273 41.737 42.059 -0.081 0.000 0.908 134 L HN 0.136 nan 8.230 nan 0.000 0.437 135 A N -1.041 121.633 122.820 -0.242 0.000 1.984 135 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 135 A C 1.716 179.230 177.584 -0.118 0.000 1.173 135 A CA 0.812 52.670 52.037 -0.297 0.000 0.673 135 A CB -0.210 18.436 19.000 -0.590 0.000 0.830 135 A HN 0.313 nan 8.150 nan 0.000 0.453 136 F N -0.334 119.615 119.950 -0.003 0.000 2.678 136 F HA 0.395 4.922 4.527 -0.000 0.000 0.291 136 F C 0.667 176.466 175.800 -0.001 0.000 1.123 136 F CA -0.668 57.331 58.000 -0.002 0.000 1.395 136 F CB -0.336 38.663 39.000 -0.001 0.000 1.121 136 F HN -0.059 nan 8.300 nan 0.000 0.592 137 L N 1.247 122.571 121.223 0.168 0.000 2.343 137 L HA 0.299 4.639 4.340 -0.000 0.000 0.275 137 L C -0.147 176.760 176.870 0.061 0.000 1.056 137 L CA -1.103 53.796 54.840 0.098 0.000 0.804 137 L CB 0.756 42.857 42.059 0.070 0.000 1.203 137 L HN 0.029 nan 8.230 nan 0.000 0.440 138 D N 0.854 121.282 120.400 0.047 0.000 2.377 138 D HA 0.097 4.737 4.640 -0.000 0.000 0.245 138 D C 1.017 177.330 176.300 0.022 0.000 1.196 138 D CA -0.688 53.331 54.000 0.031 0.000 0.962 138 D CB 0.860 41.676 40.800 0.026 0.000 1.127 138 D HN 0.161 nan 8.370 nan 0.000 0.471 139 V N 0.437 120.359 119.914 0.014 0.000 2.453 139 V HA -0.285 3.835 4.120 -0.000 0.000 0.252 139 V C 2.292 178.391 176.094 0.009 0.000 1.068 139 V CA 2.437 64.742 62.300 0.008 0.000 1.070 139 V CB -1.081 30.745 31.823 0.004 0.000 0.664 139 V HN 0.692 nan 8.190 nan 0.000 0.461 140 T N 0.434 114.995 114.554 0.012 0.000 2.701 140 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 140 T C 1.958 176.666 174.700 0.014 0.000 1.040 140 T CA 1.595 63.702 62.100 0.011 0.000 1.147 140 T CB -0.671 68.204 68.868 0.013 0.000 0.865 140 T HN 0.614 nan 8.240 nan 0.000 0.426 141 G N 1.069 109.880 108.800 0.019 0.000 2.408 141 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 141 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 141 G C 1.733 176.645 174.900 0.021 0.000 1.150 141 G CA 0.380 45.493 45.100 0.023 0.000 0.776 141 G HN 0.381 nan 8.290 nan 0.000 0.542 142 R N -0.194 120.316 120.500 0.018 0.000 2.083 142 R HA 0.042 4.382 4.340 -0.000 0.000 0.237 142 R C 2.568 178.871 176.300 0.005 0.000 1.137 142 R CA 1.270 57.376 56.100 0.011 0.000 0.951 142 R CB -0.331 29.971 30.300 0.005 0.000 0.851 142 R HN 0.383 nan 8.270 nan 0.000 0.434 143 I N 0.060 120.632 120.570 0.004 0.000 2.252 143 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 143 I C 2.508 178.626 176.117 0.002 0.000 1.102 143 I CA 1.066 62.367 61.300 0.001 0.000 1.385 143 I CB -0.409 37.591 38.000 -0.000 0.000 1.064 143 I HN 0.230 nan 8.210 nan 0.000 0.414 144 A N 0.390 123.214 122.820 0.007 0.000 1.877 144 A HA -0.302 4.018 4.320 -0.000 0.000 0.216 144 A C 2.244 179.834 177.584 0.011 0.000 1.186 144 A CA 2.105 54.147 52.037 0.008 0.000 0.620 144 A CB -0.651 18.357 19.000 0.014 0.000 0.822 144 A HN 0.417 nan 8.150 nan 0.000 0.443 145 Q N -0.379 119.429 119.800 0.014 0.000 2.046 145 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 145 Q C 1.989 177.996 176.000 0.012 0.000 0.975 145 Q CA 2.547 58.360 55.803 0.016 0.000 0.836 145 Q CB -1.028 27.722 28.738 0.020 0.000 0.896 145 Q HN 0.544 nan 8.270 nan 0.000 0.428 146 T N 1.093 115.651 114.554 0.007 0.000 2.737 146 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 146 T C 1.590 176.297 174.700 0.011 0.000 1.040 146 T CA 1.475 63.577 62.100 0.004 0.000 1.142 146 T CB -0.267 68.599 68.868 -0.004 0.000 0.861 146 T HN 0.260 nan 8.240 nan 0.000 0.456 147 L N 0.255 121.482 121.223 0.006 0.000 2.201 147 L HA -0.015 4.325 4.340 -0.000 0.000 0.212 147 L C 2.454 179.327 176.870 0.006 0.000 1.105 147 L CA 0.462 55.303 54.840 0.001 0.000 0.775 147 L CB -0.445 41.605 42.059 -0.016 0.000 0.913 147 L HN 0.243 nan 8.230 nan 0.000 0.440 148 L N 0.198 121.428 121.223 0.011 0.000 2.044 148 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 148 L C 2.079 178.964 176.870 0.025 0.000 1.075 148 L CA 1.844 56.694 54.840 0.018 0.000 0.747 148 L CB -1.064 41.008 42.059 0.022 0.000 0.903 148 L HN 0.379 nan 8.230 nan 0.000 0.435 149 N N 0.057 118.773 118.700 0.026 0.000 2.043 149 N HA -0.204 4.536 4.740 -0.000 0.000 0.193 149 N C 1.751 177.290 175.510 0.049 0.000 1.037 149 N CA 1.457 54.527 53.050 0.032 0.000 0.851 149 N CB -0.193 38.308 38.487 0.024 0.000 1.027 149 N HN 0.368 nan 8.380 nan 0.000 0.422 150 L N -1.359 119.900 121.223 0.060 0.000 2.551 150 L HA 0.269 4.609 4.340 -0.000 0.000 0.228 150 L C 1.800 178.703 176.870 0.055 0.000 1.153 150 L CA 0.610 55.505 54.840 0.091 0.000 0.851 150 L CB -0.430 41.709 42.059 0.134 0.000 0.959 150 L HN 0.008 nan 8.230 nan 0.000 0.451 151 A N 0.614 123.455 122.820 0.036 0.000 2.169 151 A HA 0.015 4.335 4.320 -0.000 0.000 0.212 151 A C 2.122 179.724 177.584 0.029 0.000 1.153 151 A CA 0.483 52.534 52.037 0.023 0.000 0.756 151 A CB -0.142 18.867 19.000 0.015 0.000 0.813 151 A HN 0.459 nan 8.150 nan 0.000 0.471 152 K N -0.055 120.366 120.400 0.036 0.000 2.404 152 K HA 0.096 4.416 4.320 -0.000 0.000 0.194 152 K C 0.125 176.748 176.600 0.037 0.000 1.023 152 K CA -0.050 56.258 56.287 0.036 0.000 1.094 152 K CB 0.202 32.724 32.500 0.037 0.000 0.841 152 K HN 0.410 nan 8.250 nan 0.000 0.523 153 Q N 0.846 120.670 119.800 0.041 0.000 2.394 153 Q HA 0.037 4.377 4.340 -0.000 0.000 0.248 153 Q C -1.627 174.380 176.000 0.012 0.000 0.992 153 Q CA -1.309 54.514 55.803 0.035 0.000 0.888 153 Q CB 0.564 29.326 28.738 0.040 0.000 1.257 153 Q HN 0.024 nan 8.270 nan 0.000 0.462 154 P HA -0.202 nan 4.420 nan 0.000 0.216 154 P C 0.583 177.874 177.300 -0.014 0.000 1.150 154 P CA 1.504 64.601 63.100 -0.005 0.000 0.837 154 P CB 0.131 31.824 31.700 -0.011 0.000 0.786 155 D N 0.189 120.570 120.400 -0.032 0.000 2.371 155 D HA -0.016 4.624 4.640 -0.000 0.000 0.221 155 D C 0.611 176.897 176.300 -0.024 0.000 0.986 155 D CA 0.028 54.005 54.000 -0.039 0.000 0.899 155 D CB -0.570 40.186 40.800 -0.073 0.000 0.902 155 D HN 0.070 nan 8.370 nan 0.000 0.530 156 A N 1.258 124.071 122.820 -0.011 0.000 2.491 156 A HA 0.313 4.632 4.320 -0.000 0.000 0.261 156 A C 0.598 178.189 177.584 0.012 0.000 1.101 156 A CA -0.227 51.810 52.037 0.001 0.000 0.772 156 A CB 0.140 19.146 19.000 0.010 0.000 1.043 156 A HN 0.142 nan 8.150 nan 0.000 0.501 157 M N 2.395 122.005 119.600 0.017 0.000 2.188 157 M HA 0.186 4.666 4.480 -0.000 0.000 0.357 157 M C 0.751 177.084 176.300 0.054 0.000 1.204 157 M CA 0.076 55.395 55.300 0.031 0.000 1.095 157 M CB 0.943 33.563 32.600 0.032 0.000 1.604 157 M HN 0.779 nan 8.290 nan 0.000 0.464 158 T N 2.156 116.743 114.554 0.054 0.000 2.919 158 T HA 0.117 4.467 4.350 -0.000 0.000 0.302 158 T C -0.759 174.008 174.700 0.112 0.000 1.031 158 T CA 0.199 62.343 62.100 0.075 0.000 1.127 158 T CB 0.151 69.048 68.868 0.049 0.000 0.952 158 T HN 0.662 nan 8.240 nan 0.000 0.540 159 H N 4.351 123.441 119.070 0.033 0.000 2.569 159 H HA 0.484 5.040 4.556 -0.000 0.000 0.357 159 H C -1.830 173.528 175.328 0.051 0.000 1.153 159 H CA -2.057 54.017 56.048 0.044 0.000 1.193 159 H CB 1.853 31.649 29.762 0.056 0.000 1.602 159 H HN 0.379 nan 8.280 nan 0.000 0.523 160 P HA 0.056 nan 4.420 nan 0.000 0.279 160 P C -0.687 176.568 177.300 -0.076 0.000 1.451 160 P CA 0.857 63.820 63.100 -0.228 0.000 0.783 160 P CB 0.065 31.601 31.700 -0.273 0.000 1.490 161 D N -1.696 118.789 120.400 0.143 0.000 3.941 161 D HA 0.285 4.925 4.640 -0.000 0.000 0.254 161 D C 0.454 176.997 176.300 0.405 0.000 1.536 161 D CA 0.487 54.651 54.000 0.272 0.000 0.788 161 D CB -0.167 40.807 40.800 0.291 0.000 1.432 161 D HN 0.207 nan 8.370 nan 0.000 0.733 162 G N 0.305 109.294 108.800 0.315 0.000 2.384 162 G HA2 0.321 4.281 3.960 -0.000 0.000 0.150 162 G HA3 0.321 4.281 3.960 -0.000 0.000 0.150 162 G C -1.552 173.460 174.900 0.185 0.000 1.269 162 G CA -0.359 44.893 45.100 0.253 0.000 1.094 162 G HN 0.205 nan 8.290 nan 0.000 0.467 163 M N 0.861 120.526 119.600 0.108 0.000 2.271 163 M HA 0.595 5.075 4.480 -0.000 0.000 0.285 163 M C -0.787 175.517 176.300 0.007 0.000 1.059 163 M CA -0.432 54.911 55.300 0.073 0.000 0.940 163 M CB 2.182 34.809 32.600 0.045 0.000 1.636 163 M HN 0.704 nan 8.290 nan 0.000 0.460 164 Q N 5.071 124.892 119.800 0.035 0.000 2.257 164 Q HA 0.796 5.136 4.340 -0.000 0.000 0.255 164 Q C -1.329 174.667 176.000 -0.008 0.000 0.920 164 Q CA -0.588 55.210 55.803 -0.008 0.000 0.927 164 Q CB 1.148 29.918 28.738 0.052 0.000 1.229 164 Q HN 0.838 nan 8.270 nan 0.000 0.433 165 I N -0.158 120.394 120.570 -0.029 0.000 3.042 165 I HA 0.647 4.817 4.170 -0.000 0.000 0.310 165 I C -1.409 174.694 176.117 -0.023 0.000 1.117 165 I CA -1.142 60.146 61.300 -0.021 0.000 1.003 165 I CB 2.288 40.278 38.000 -0.016 0.000 1.228 165 I HN 0.342 nan 8.210 nan 0.000 0.443 166 K N 4.023 124.410 120.400 -0.022 0.000 2.483 166 K HA 0.650 4.970 4.320 -0.000 0.000 0.256 166 K C -2.048 174.541 176.600 -0.018 0.000 0.961 166 K CA -0.442 55.831 56.287 -0.023 0.000 0.873 166 K CB 1.656 34.139 32.500 -0.028 0.000 1.107 166 K HN 0.791 nan 8.250 nan 0.000 0.432 167 I N 1.251 121.816 120.570 -0.007 0.000 3.006 167 I HA 0.372 4.542 4.170 -0.000 0.000 0.306 167 I C -0.989 175.132 176.117 0.007 0.000 1.250 167 I CA -0.134 61.172 61.300 0.010 0.000 0.996 167 I CB 2.529 40.547 38.000 0.029 0.000 1.261 167 I HN 0.494 nan 8.210 nan 0.000 0.442 168 T N 4.364 118.928 114.554 0.016 0.000 2.925 168 T HA 0.409 4.759 4.350 -0.000 0.000 0.285 168 T C 1.094 175.801 174.700 0.011 0.000 1.021 168 T CA -0.472 61.634 62.100 0.009 0.000 1.042 168 T CB 1.611 70.484 68.868 0.009 0.000 1.037 168 T HN 0.526 nan 8.240 nan 0.000 0.481 169 R N 0.564 121.067 120.500 0.004 0.000 2.152 169 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 169 R C 2.442 178.744 176.300 0.003 0.000 1.117 169 R CA 1.143 57.245 56.100 0.002 0.000 0.981 169 R CB -0.015 30.284 30.300 -0.000 0.000 0.870 169 R HN 0.640 nan 8.270 nan 0.000 0.451 170 Q N 0.969 120.771 119.800 0.004 0.000 2.046 170 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 170 Q C 1.474 177.479 176.000 0.008 0.000 0.975 170 Q CA 1.462 57.267 55.803 0.002 0.000 0.836 170 Q CB 0.204 28.942 28.738 0.000 0.000 0.896 170 Q HN 0.400 nan 8.270 nan 0.000 0.428 171 E N 0.353 120.567 120.200 0.023 0.000 2.072 171 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 171 E C 2.107 178.721 176.600 0.022 0.000 0.985 171 E CA 1.188 57.613 56.400 0.041 0.000 0.801 171 E CB -0.089 29.667 29.700 0.094 0.000 0.750 171 E HN 0.442 nan 8.360 nan 0.000 0.452 172 I N 1.092 121.674 120.570 0.020 0.000 2.163 172 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 172 I C 2.598 178.711 176.117 -0.006 0.000 1.085 172 I CA 1.324 62.629 61.300 0.007 0.000 1.347 172 I CB -0.622 37.382 38.000 0.006 0.000 1.044 172 I HN 0.176 nan 8.210 nan 0.000 0.408 173 G N -0.258 108.539 108.800 -0.005 0.000 2.450 173 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 173 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 173 G C 1.576 176.467 174.900 -0.014 0.000 1.130 173 G CA 0.415 45.509 45.100 -0.009 0.000 0.760 173 G HN 0.430 nan 8.290 nan 0.000 0.557 174 Q N -0.673 119.117 119.800 -0.017 0.000 2.311 174 Q HA 0.190 4.530 4.340 -0.000 0.000 0.203 174 Q C 2.417 178.392 176.000 -0.041 0.000 0.954 174 Q CA 0.328 56.116 55.803 -0.025 0.000 0.885 174 Q CB 0.037 28.760 28.738 -0.025 0.000 0.963 174 Q HN 0.544 nan 8.270 nan 0.000 0.471 175 I N -0.283 120.257 120.570 -0.050 0.000 2.339 175 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 175 I C 2.080 178.169 176.117 -0.048 0.000 1.096 175 I CA 0.701 61.957 61.300 -0.073 0.000 1.408 175 I CB 0.028 37.975 38.000 -0.088 0.000 1.092 175 I HN 0.087 nan 8.210 nan 0.000 0.423 176 V N -1.411 118.484 119.914 -0.031 0.000 3.235 176 V HA 0.392 4.512 4.120 -0.000 0.000 0.259 176 V C 1.246 177.328 176.094 -0.020 0.000 1.133 176 V CA 0.510 62.796 62.300 -0.023 0.000 1.128 176 V CB -0.607 31.207 31.823 -0.015 0.000 0.757 176 V HN 0.552 nan 8.190 nan 0.000 0.469 177 G N -0.473 108.316 108.800 -0.018 0.000 2.325 177 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.248 177 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.248 177 G C -0.234 174.659 174.900 -0.012 0.000 1.108 177 G CA -0.151 44.941 45.100 -0.014 0.000 0.881 177 G HN 0.835 nan 8.290 nan 0.000 0.494 178 C N -0.282 119.012 119.300 -0.011 0.000 3.171 178 C HA 0.900 5.360 4.460 -0.000 0.000 0.308 178 C C 0.864 175.849 174.990 -0.008 0.000 1.334 178 C CA -0.172 58.841 59.018 -0.008 0.000 1.473 178 C CB 1.529 29.265 27.740 -0.007 0.000 1.866 178 C HN 1.383 nan 8.230 nan 0.000 0.465 179 S N 1.380 117.076 115.700 -0.007 0.000 2.603 179 S HA 0.244 4.714 4.470 -0.000 0.000 0.268 179 S C 1.201 175.798 174.600 -0.005 0.000 1.317 179 S CA -0.398 57.798 58.200 -0.007 0.000 1.012 179 S CB 0.528 63.724 63.200 -0.006 0.000 0.926 179 S HN 0.919 nan 8.310 nan 0.000 0.539 180 R N 0.975 121.471 120.500 -0.005 0.000 2.120 180 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 180 R C 1.077 177.375 176.300 -0.003 0.000 1.123 180 R CA 1.591 57.689 56.100 -0.004 0.000 0.975 180 R CB -0.809 29.488 30.300 -0.004 0.000 0.866 180 R HN 0.671 nan 8.270 nan 0.000 0.446 181 E N 1.205 121.403 120.200 -0.003 0.000 2.031 181 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 181 E C 2.077 178.676 176.600 -0.002 0.000 0.994 181 E CA 2.320 58.719 56.400 -0.002 0.000 0.800 181 E CB -0.510 29.188 29.700 -0.003 0.000 0.752 181 E HN 0.362 nan 8.360 nan 0.000 0.447 182 T N 0.448 115.000 114.554 -0.002 0.000 2.746 182 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 182 T C 2.038 176.737 174.700 -0.001 0.000 1.039 182 T CA 1.255 63.354 62.100 -0.002 0.000 1.142 182 T CB -0.378 68.488 68.868 -0.002 0.000 0.866 182 T HN -0.045 nan 8.240 nan 0.000 0.444 183 V N 1.616 121.529 119.914 -0.002 0.000 2.287 183 V HA -0.133 3.987 4.120 -0.000 0.000 0.248 183 V C 2.905 178.998 176.094 -0.002 0.000 1.053 183 V CA 2.010 64.308 62.300 -0.002 0.000 1.027 183 V CB -1.483 30.338 31.823 -0.003 0.000 0.646 183 V HN 0.599 nan 8.190 nan 0.000 0.447 184 G N -0.128 108.671 108.800 -0.001 0.000 2.446 184 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 184 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 184 G C 1.735 176.635 174.900 0.000 0.000 1.168 184 G CA 0.907 46.007 45.100 -0.001 0.000 0.771 184 G HN 0.449 nan 8.290 nan 0.000 0.551 185 R N -0.149 120.351 120.500 0.000 0.000 2.096 185 R HA 0.039 4.379 4.340 -0.000 0.000 0.235 185 R C 2.575 178.876 176.300 0.002 0.000 1.127 185 R CA 1.179 57.280 56.100 0.001 0.000 0.968 185 R CB -0.359 29.942 30.300 0.001 0.000 0.861 185 R HN 0.405 nan 8.270 nan 0.000 0.440 186 I N 0.631 121.201 120.570 0.001 0.000 2.439 186 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 186 I C 2.112 178.229 176.117 -0.000 0.000 1.139 186 I CA 0.946 62.247 61.300 0.001 0.000 1.438 186 I CB -0.160 37.841 38.000 0.001 0.000 1.085 186 I HN 0.149 nan 8.210 nan 0.000 0.427 187 L N 0.852 122.073 121.223 -0.003 0.000 2.141 187 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 187 L C 2.650 179.517 176.870 -0.005 0.000 1.094 187 L CA 1.280 56.115 54.840 -0.007 0.000 0.763 187 L CB -0.557 41.496 42.059 -0.009 0.000 0.908 187 L HN 0.273 nan 8.230 nan 0.000 0.437 188 K N 0.631 121.031 120.400 -0.001 0.000 2.026 188 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 188 K C 2.165 178.768 176.600 0.005 0.000 1.048 188 K CA 1.541 57.829 56.287 0.002 0.000 0.929 188 K CB -0.063 32.439 32.500 0.003 0.000 0.713 188 K HN 0.188 nan 8.250 nan 0.000 0.439 189 M N 0.538 120.142 119.600 0.005 0.000 2.086 189 M HA -0.182 4.298 4.480 -0.000 0.000 0.261 189 M C 2.113 178.420 176.300 0.012 0.000 1.067 189 M CA 1.262 56.567 55.300 0.009 0.000 1.116 189 M CB -0.281 32.324 32.600 0.008 0.000 1.348 189 M HN 0.091 nan 8.290 nan 0.000 0.407 190 L N 0.249 121.478 121.223 0.009 0.000 2.187 190 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 190 L C 2.358 179.239 176.870 0.018 0.000 1.100 190 L CA 1.734 56.581 54.840 0.012 0.000 0.765 190 L CB -0.776 41.283 42.059 -0.000 0.000 0.904 190 L HN 0.356 nan 8.230 nan 0.000 0.437 191 E N -0.746 119.460 120.200 0.010 0.000 2.051 191 E HA -0.174 4.176 4.350 -0.000 0.000 0.189 191 E C 1.608 178.228 176.600 0.034 0.000 0.979 191 E CA 0.842 57.252 56.400 0.017 0.000 0.803 191 E CB 0.164 29.864 29.700 0.001 0.000 0.761 191 E HN 0.412 nan 8.360 nan 0.000 0.451 192 D N 0.947 121.360 120.400 0.023 0.000 2.092 192 D HA -0.194 4.446 4.640 -0.000 0.000 0.193 192 D C 1.656 177.973 176.300 0.029 0.000 0.994 192 D CA 1.147 55.160 54.000 0.022 0.000 0.828 192 D CB -0.376 40.433 40.800 0.015 0.000 0.963 192 D HN 0.283 nan 8.370 nan 0.000 0.450 193 Q N 0.321 120.139 119.800 0.030 0.000 2.561 193 Q HA -0.065 4.275 4.340 -0.000 0.000 0.217 193 Q C -0.193 175.839 176.000 0.052 0.000 0.980 193 Q CA 0.056 55.880 55.803 0.034 0.000 0.927 193 Q CB -0.615 28.142 28.738 0.031 0.000 0.980 193 Q HN 0.360 nan 8.270 nan 0.000 0.525 194 N N -0.192 118.551 118.700 0.072 0.000 2.727 194 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 194 N C -0.104 175.526 175.510 0.200 0.000 1.040 194 N CA -0.274 52.849 53.050 0.120 0.000 0.712 194 N CB -0.654 37.866 38.487 0.055 0.000 0.912 194 N HN 0.324 nan 8.380 nan 0.000 0.545 195 L N 0.286 121.631 121.223 0.203 0.000 2.717 195 L HA 0.429 4.769 4.340 -0.000 0.000 0.239 195 L C 0.742 177.677 176.870 0.107 0.000 1.086 195 L CA 0.240 55.215 54.840 0.226 0.000 0.897 195 L CB 0.379 42.495 42.059 0.095 0.000 1.214 195 L HN 0.374 nan 8.230 nan 0.000 0.508 196 I N -5.803 114.733 120.570 -0.056 0.000 3.181 196 I HA 0.532 4.702 4.170 -0.000 0.000 0.311 196 I C -0.910 175.041 176.117 -0.276 0.000 1.287 196 I CA -0.698 60.363 61.300 -0.397 0.000 0.958 196 I CB 2.273 40.137 38.000 -0.226 0.000 1.294 196 I HN -0.328 nan 8.210 nan 0.000 0.467 197 S N 1.634 117.126 115.700 -0.348 0.000 2.647 197 S HA 0.862 5.332 4.470 -0.000 0.000 0.300 197 S C -0.805 173.718 174.600 -0.129 0.000 1.129 197 S CA -0.246 57.853 58.200 -0.168 0.000 1.029 197 S CB 1.345 64.459 63.200 -0.144 0.000 1.007 197 S HN 1.048 nan 8.310 nan 0.000 0.484 198 A N 3.886 126.669 122.820 -0.061 0.000 2.330 198 A HA 0.708 5.027 4.320 -0.000 0.000 0.327 198 A C -0.775 176.850 177.584 0.069 0.000 1.155 198 A CA -0.489 51.541 52.037 -0.011 0.000 0.803 198 A CB 0.730 19.725 19.000 -0.008 0.000 1.208 198 A HN 0.991 nan 8.150 nan 0.000 0.477 199 H N 1.405 120.454 119.070 -0.035 0.000 3.162 199 H HA 0.443 4.999 4.556 -0.000 0.000 0.309 199 H C 0.793 176.111 175.328 -0.018 0.000 1.156 199 H CA 0.231 56.267 56.048 -0.019 0.000 1.586 199 H CB 0.637 30.391 29.762 -0.013 0.000 1.740 199 H HN 1.594 nan 8.280 nan 0.000 0.525 200 G N 3.410 112.235 108.800 0.041 0.000 2.531 200 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.274 200 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.274 200 G C 0.374 175.268 174.900 -0.011 0.000 1.159 200 G CA 0.308 45.389 45.100 -0.032 0.000 0.969 200 G HN 0.562 nan 8.290 nan 0.000 0.554 201 K N 0.997 121.382 120.400 -0.025 0.000 2.446 201 K HA 0.306 4.626 4.320 -0.000 0.000 0.203 201 K C 0.054 176.645 176.600 -0.016 0.000 1.027 201 K CA 0.403 56.679 56.287 -0.017 0.000 1.166 201 K CB 0.481 32.968 32.500 -0.021 0.000 0.869 201 K HN 0.335 nan 8.250 nan 0.000 0.504 202 T N 1.538 116.086 114.554 -0.010 0.000 2.770 202 T HA 0.452 4.802 4.350 -0.000 0.000 0.283 202 T C -0.189 174.502 174.700 -0.014 0.000 0.988 202 T CA -0.417 61.678 62.100 -0.008 0.000 0.957 202 T CB 1.273 70.144 68.868 0.004 0.000 0.930 202 T HN 0.015 nan 8.240 nan 0.000 0.443 203 I N 2.835 123.378 120.570 -0.044 0.000 2.474 203 I HA 0.462 4.632 4.170 -0.000 0.000 0.294 203 I C -0.564 175.465 176.117 -0.147 0.000 1.005 203 I CA -1.190 60.057 61.300 -0.088 0.000 1.113 203 I CB 2.189 40.141 38.000 -0.079 0.000 1.289 203 I HN 0.253 nan 8.210 nan 0.000 0.436 204 V N 6.871 126.631 119.914 -0.255 0.000 2.311 204 V HA 0.274 4.394 4.120 -0.000 0.000 0.275 204 V C 0.085 175.865 176.094 -0.523 0.000 1.022 204 V CA -0.632 61.432 62.300 -0.394 0.000 0.830 204 V CB 1.449 32.921 31.823 -0.585 0.000 1.012 204 V HN 0.381 nan 8.190 nan 0.000 0.452 205 V N 5.704 125.415 119.914 -0.337 0.000 2.509 205 V HA 0.420 4.540 4.120 -0.000 0.000 0.284 205 V C -0.218 175.742 176.094 -0.224 0.000 1.047 205 V CA -0.543 61.583 62.300 -0.289 0.000 0.952 205 V CB 0.957 32.712 31.823 -0.114 0.000 0.988 205 V HN 0.660 nan 8.190 nan 0.000 0.469 206 Y N 0.000 120.290 120.300 -0.016 0.000 2.660 206 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 206 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 206 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 206 Y HN 0.000 nan 8.280 nan 0.000 0.758