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 3fwe_1_B DATA FIRST_RESID 6 DATA SEQUENCE QTDPTLEWFL SHCHIHKYPS KSTLIHQGEK AETLYYIVKG SVAVLIKDEE DATA SEQUENCE GKEMILSYLN QGDFIGELGL FEEGQERSAW VRAKTACEVA EISYKKFRQL DATA SEQUENCE IQVNPDILMR LSAQMARRLQ VTSEKVGNLA FLLVTGRIAQ TLLNLAKQPD DATA SEQUENCE AMTHPDGMQI KITRQEIGQI VGCSRETVGR ILKMLEDQNL ISAHGKTIVV DATA SEQUENCE YGT 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 0.000 176.020 176.000 0.034 0.000 1.003 6 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 6 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 7 T N -1.968 112.607 114.554 0.034 0.000 2.788 7 T HA 0.697 5.047 4.350 0.000 0.000 0.280 7 T C -0.206 174.525 174.700 0.051 0.000 0.984 7 T CA -0.005 62.120 62.100 0.043 0.000 0.972 7 T CB 1.522 70.414 68.868 0.040 0.000 1.039 7 T HN 0.429 nan 8.240 nan 0.000 0.530 8 D N 0.955 121.394 120.400 0.064 0.000 2.434 8 D HA 0.367 5.007 4.640 0.000 0.000 0.275 8 D C -1.900 174.458 176.300 0.096 0.000 1.172 8 D CA -2.414 51.633 54.000 0.078 0.000 0.916 8 D CB 1.343 42.197 40.800 0.091 0.000 1.041 8 D HN 0.164 nan 8.370 nan 0.000 0.501 9 P HA -0.089 nan 4.420 nan 0.000 0.216 9 P C 1.353 178.750 177.300 0.163 0.000 1.153 9 P CA 1.089 64.248 63.100 0.098 0.000 0.848 9 P CB 0.371 32.100 31.700 0.048 0.000 0.787 10 T N 0.181 114.821 114.554 0.143 0.000 2.684 10 T HA -0.146 4.204 4.350 0.000 0.000 0.267 10 T C 1.738 176.662 174.700 0.374 0.000 1.036 10 T CA 0.929 63.166 62.100 0.228 0.000 1.148 10 T CB -0.924 68.025 68.868 0.134 0.000 0.863 10 T HN 0.037 nan 8.240 nan 0.000 0.436 11 L N 1.303 122.674 121.223 0.248 0.000 1.994 11 L HA -0.137 4.203 4.340 0.000 0.000 0.208 11 L C 2.955 179.976 176.870 0.252 0.000 1.071 11 L CA 1.942 56.921 54.840 0.231 0.000 0.745 11 L CB -0.513 41.625 42.059 0.131 0.000 0.892 11 L HN 0.504 nan 8.230 nan 0.000 0.431 12 E N -1.041 119.277 120.200 0.197 0.000 2.204 12 E HA -0.291 4.059 4.350 0.000 0.000 0.194 12 E C 2.004 178.704 176.600 0.167 0.000 0.989 12 E CA 1.263 57.745 56.400 0.137 0.000 0.824 12 E CB -0.708 29.051 29.700 0.099 0.000 0.756 12 E HN 0.654 nan 8.360 nan 0.000 0.477 13 W N 1.957 123.311 121.300 0.089 0.000 2.353 13 W HA -0.234 4.426 4.660 -0.000 0.000 0.319 13 W C 2.058 178.718 176.519 0.235 0.000 1.207 13 W CA 1.841 59.260 57.345 0.123 0.000 1.291 13 W CB -0.691 28.854 29.460 0.142 0.000 1.159 13 W HN 0.089 nan 8.180 nan 0.000 0.478 14 F N 0.926 120.882 119.950 0.009 0.000 2.091 14 F HA -0.253 4.274 4.527 0.000 0.000 0.299 14 F C 1.885 177.611 175.800 -0.122 0.000 1.103 14 F CA 2.004 59.893 58.000 -0.185 0.000 1.228 14 F CB -1.055 37.983 39.000 0.063 0.000 0.984 14 F HN -0.098 nan 8.300 nan 0.000 0.477 15 L N 0.660 121.709 121.223 -0.291 0.000 2.131 15 L HA -0.163 4.177 4.340 0.000 0.000 0.210 15 L C 2.876 179.524 176.870 -0.370 0.000 1.092 15 L CA 1.950 56.554 54.840 -0.392 0.000 0.759 15 L CB -1.632 40.341 42.059 -0.143 0.000 0.903 15 L HN 0.450 nan 8.230 nan 0.000 0.435 16 S N -2.061 113.436 115.700 -0.339 0.000 2.442 16 S HA -0.199 4.271 4.470 0.000 0.000 0.236 16 S C 1.679 175.948 174.600 -0.553 0.000 1.007 16 S CA 1.013 58.968 58.200 -0.408 0.000 0.965 16 S CB -0.744 62.220 63.200 -0.393 0.000 0.773 16 S HN 0.599 nan 8.310 nan 0.000 0.504 17 H N -0.566 118.239 119.070 -0.442 0.000 2.539 17 H HA 0.415 4.971 4.556 0.000 0.000 0.269 17 H C 0.104 175.189 175.328 -0.406 0.000 0.980 17 H CA -0.080 55.723 56.048 -0.408 0.000 1.152 17 H CB 0.074 29.573 29.762 -0.438 0.000 1.407 17 H HN 0.373 nan 8.280 nan 0.000 0.564 18 C N 0.267 119.326 119.300 -0.400 0.000 2.397 18 C HA 0.308 4.768 4.460 0.000 0.000 0.343 18 C C 0.082 174.844 174.990 -0.380 0.000 1.188 18 C CA -0.904 57.899 59.018 -0.357 0.000 1.992 18 C CB 0.770 28.239 27.740 -0.451 0.000 2.358 18 C HN 0.520 nan 8.230 nan 0.000 0.518 19 H N 1.836 120.803 119.070 -0.172 0.000 2.652 19 H HA 0.409 4.965 4.556 0.000 0.000 0.298 19 H C -0.027 175.083 175.328 -0.364 0.000 1.076 19 H CA -0.085 55.827 56.048 -0.227 0.000 1.360 19 H CB 0.281 30.025 29.762 -0.030 0.000 1.421 19 H HN 0.359 nan 8.280 nan 0.000 0.464 20 I N 4.651 124.978 120.570 -0.405 0.000 2.312 20 I HA 0.223 4.393 4.170 0.000 0.000 0.290 20 I C 0.030 175.845 176.117 -0.503 0.000 1.008 20 I CA -0.370 60.744 61.300 -0.310 0.000 1.226 20 I CB 0.142 38.037 38.000 -0.175 0.000 1.371 20 I HN 0.687 nan 8.210 nan 0.000 0.468 21 H N 4.301 123.372 119.070 0.001 0.000 2.679 21 H HA 0.515 5.071 4.556 0.000 0.000 0.367 21 H C -0.603 174.604 175.328 -0.201 0.000 1.162 21 H CA -0.882 55.085 56.048 -0.136 0.000 1.181 21 H CB 2.162 31.782 29.762 -0.238 0.000 1.693 21 H HN 0.354 nan 8.280 nan 0.000 0.538 22 K N 2.189 122.500 120.400 -0.149 0.000 2.235 22 K HA 0.333 4.653 4.320 0.000 0.000 0.266 22 K C -1.326 175.123 176.600 -0.252 0.000 0.980 22 K CA -0.619 55.599 56.287 -0.114 0.000 0.849 22 K CB 1.294 33.768 32.500 -0.044 0.000 1.098 22 K HN 0.464 nan 8.250 nan 0.000 0.445 23 Y N 3.105 123.438 120.300 0.055 0.000 2.328 23 Y HA 0.240 4.790 4.550 0.000 0.000 0.336 23 Y C -2.035 173.878 175.900 0.022 0.000 0.960 23 Y CA -2.547 55.576 58.100 0.037 0.000 1.134 23 Y CB 1.188 39.667 38.460 0.032 0.000 1.166 23 Y HN 0.483 nan 8.280 nan 0.000 0.464 24 P HA 0.036 nan 4.420 nan 0.000 0.270 24 P C -0.365 176.989 177.300 0.089 0.000 1.223 24 P CA -0.293 62.862 63.100 0.092 0.000 0.785 24 P CB 0.829 32.566 31.700 0.062 0.000 0.923 25 S N 0.929 116.662 115.700 0.055 0.000 2.558 25 S HA 0.044 4.514 4.470 0.000 0.000 0.288 25 S C 0.586 175.201 174.600 0.025 0.000 1.318 25 S CA -0.157 58.065 58.200 0.037 0.000 1.056 25 S CB -0.157 63.057 63.200 0.025 0.000 0.853 25 S HN 0.544 nan 8.310 nan 0.000 0.505 26 K N -1.363 119.043 120.400 0.010 0.000 3.587 26 K HA -0.176 4.144 4.320 0.000 0.000 0.294 26 K C 0.273 176.863 176.600 -0.017 0.000 1.279 26 K CA 1.200 57.481 56.287 -0.010 0.000 1.004 26 K CB -2.389 30.105 32.500 -0.011 0.000 1.276 26 K HN 0.985 nan 8.250 nan 0.000 0.459 27 S N 0.764 116.470 115.700 0.010 0.000 2.580 27 S HA 0.310 4.780 4.470 0.000 0.000 0.274 27 S C 0.238 174.803 174.600 -0.058 0.000 1.329 27 S CA -0.465 57.749 58.200 0.024 0.000 1.036 27 S CB 1.520 64.797 63.200 0.128 0.000 0.919 27 S HN 0.123 nan 8.310 nan 0.000 0.515 28 T N 4.176 118.682 114.554 -0.080 0.000 2.749 28 T HA 0.312 4.662 4.350 0.000 0.000 0.295 28 T C 0.977 175.522 174.700 -0.258 0.000 0.936 28 T CA -0.474 61.507 62.100 -0.199 0.000 1.060 28 T CB 0.645 69.326 68.868 -0.311 0.000 0.904 28 T HN 0.502 nan 8.240 nan 0.000 0.500 29 L N 3.722 124.699 121.223 -0.410 0.000 2.102 29 L HA 0.359 4.699 4.340 0.000 0.000 0.202 29 L C 0.603 177.299 176.870 -0.289 0.000 1.076 29 L CA 1.266 55.759 54.840 -0.578 0.000 0.761 29 L CB -0.164 41.452 42.059 -0.739 0.000 0.921 29 L HN 0.586 nan 8.230 nan 0.000 0.444 30 I N -1.496 118.909 120.570 -0.275 0.000 2.533 30 I HA 0.253 4.423 4.170 0.000 0.000 0.290 30 I C -0.568 175.463 176.117 -0.143 0.000 1.056 30 I CA -0.577 60.625 61.300 -0.164 0.000 1.057 30 I CB 1.765 39.608 38.000 -0.261 0.000 1.240 30 I HN 0.035 nan 8.210 nan 0.000 0.423 31 H N 4.630 123.664 119.070 -0.060 0.000 2.472 31 H HA 0.259 4.815 4.556 0.000 0.000 0.335 31 H C -0.547 174.486 175.328 -0.491 0.000 1.136 31 H CA -0.606 55.351 56.048 -0.152 0.000 1.264 31 H CB 1.868 31.634 29.762 0.007 0.000 1.486 31 H HN 0.542 nan 8.280 nan 0.000 0.517 32 Q N 0.487 119.633 119.800 -1.089 0.000 2.311 32 Q HA 0.158 4.498 4.340 0.000 0.000 0.272 32 Q C 0.703 176.415 176.000 -0.481 0.000 1.012 32 Q CA 0.902 56.122 55.803 -0.972 0.000 0.891 32 Q CB 0.350 28.021 28.738 -1.778 0.000 1.201 32 Q HN 1.039 nan 8.270 nan 0.000 0.391 33 G N 3.052 111.677 108.800 -0.291 0.000 2.217 33 G HA2 -0.267 3.693 3.960 0.000 0.000 0.246 33 G HA3 -0.267 3.693 3.960 0.000 0.000 0.246 33 G C -0.193 174.651 174.900 -0.093 0.000 0.990 33 G CA 0.142 45.147 45.100 -0.159 0.000 0.627 33 G HN 0.663 nan 8.290 nan 0.000 0.522 34 E N 1.679 121.829 120.200 -0.084 0.000 2.452 34 E HA 0.224 4.574 4.350 0.000 0.000 0.261 34 E C 0.296 176.886 176.600 -0.016 0.000 0.987 34 E CA -0.039 56.341 56.400 -0.033 0.000 0.926 34 E CB 0.415 30.116 29.700 0.001 0.000 0.934 34 E HN 0.123 nan 8.360 nan 0.000 0.452 35 K N 1.487 121.884 120.400 -0.005 0.000 2.447 35 K HA 0.067 4.387 4.320 0.000 0.000 0.281 35 K C -0.422 176.193 176.600 0.025 0.000 1.031 35 K CA -0.025 56.268 56.287 0.010 0.000 1.019 35 K CB 0.712 33.215 32.500 0.006 0.000 0.918 35 K HN 0.458 nan 8.250 nan 0.000 0.476 36 A N 3.895 126.752 122.820 0.062 0.000 2.376 36 A HA 0.122 4.442 4.320 0.000 0.000 0.298 36 A C 0.733 178.384 177.584 0.113 0.000 1.271 36 A CA -0.324 51.780 52.037 0.112 0.000 0.926 36 A CB -0.259 18.860 19.000 0.199 0.000 1.141 36 A HN 0.812 nan 8.150 nan 0.000 0.539 37 E N 1.373 121.475 120.200 -0.164 0.000 2.743 37 E HA 0.136 4.486 4.350 0.000 0.000 0.222 37 E C -0.583 175.471 176.600 -0.911 0.000 0.959 37 E CA -0.153 56.030 56.400 -0.361 0.000 1.198 37 E CB 0.552 30.181 29.700 -0.118 0.000 1.100 37 E HN 0.393 nan 8.360 nan 0.000 0.518 38 T N 1.654 115.596 114.554 -1.021 0.000 2.886 38 T HA 0.456 4.807 4.350 0.000 0.000 0.292 38 T C -1.202 173.043 174.700 -0.758 0.000 1.012 38 T CA -0.614 60.983 62.100 -0.839 0.000 0.982 38 T CB 2.165 70.685 68.868 -0.580 0.000 1.018 38 T HN 0.123 nan 8.240 nan 0.000 0.451 39 L N 3.601 124.532 121.223 -0.487 0.000 2.309 39 L HA 0.645 4.985 4.340 0.000 0.000 0.282 39 L C -1.580 175.199 176.870 -0.152 0.000 1.036 39 L CA -0.419 54.384 54.840 -0.062 0.000 0.806 39 L CB 0.485 42.550 42.059 0.010 0.000 1.220 39 L HN 0.630 nan 8.230 nan 0.000 0.429 40 Y N 4.006 124.423 120.300 0.195 0.000 2.468 40 Y HA 0.496 5.046 4.550 0.000 0.000 0.342 40 Y C -1.137 174.905 175.900 0.236 0.000 1.021 40 Y CA -0.457 57.758 58.100 0.190 0.000 1.079 40 Y CB 1.728 40.252 38.460 0.106 0.000 1.226 40 Y HN 0.548 nan 8.280 nan 0.000 0.460 41 Y N 2.809 123.202 120.300 0.155 0.000 2.406 41 Y HA 0.591 5.141 4.550 0.000 0.000 0.340 41 Y C -1.194 174.673 175.900 -0.054 0.000 0.975 41 Y CA -1.289 56.707 58.100 -0.173 0.000 1.056 41 Y CB 1.036 39.356 38.460 -0.234 0.000 1.210 41 Y HN 0.549 nan 8.280 nan 0.000 0.448 42 I N 7.647 127.734 120.570 -0.805 0.000 2.308 42 I HA 0.080 4.250 4.170 0.000 0.000 0.293 42 I C 0.544 176.243 176.117 -0.697 0.000 1.078 42 I CA -0.158 60.826 61.300 -0.527 0.000 1.292 42 I CB 0.874 38.672 38.000 -0.336 0.000 1.423 42 I HN 0.662 nan 8.210 nan 0.000 0.493 43 V N 5.591 125.364 119.914 -0.235 0.000 2.323 43 V HA -0.022 4.098 4.120 0.000 0.000 0.244 43 V C 0.987 177.062 176.094 -0.031 0.000 1.041 43 V CA 1.449 63.741 62.300 -0.013 0.000 1.025 43 V CB -0.499 31.389 31.823 0.109 0.000 0.656 43 V HN 0.637 nan 8.190 nan 0.000 0.451 44 K N -1.110 119.272 120.400 -0.030 0.000 2.502 44 K HA 0.581 4.901 4.320 0.000 0.000 0.257 44 K C -0.055 176.536 176.600 -0.015 0.000 0.938 44 K CA 0.431 56.709 56.287 -0.013 0.000 0.819 44 K CB 2.184 34.692 32.500 0.013 0.000 1.333 44 K HN 0.397 nan 8.250 nan 0.000 0.434 45 G N 0.903 109.694 108.800 -0.015 0.000 2.660 45 G HA2 -0.173 3.787 3.960 0.000 0.000 0.247 45 G HA3 -0.173 3.787 3.960 0.000 0.000 0.247 45 G C -1.008 173.882 174.900 -0.016 0.000 1.328 45 G CA -0.295 44.801 45.100 -0.006 0.000 0.884 45 G HN 0.903 nan 8.290 nan 0.000 0.531 46 S N -1.573 114.126 115.700 -0.002 0.000 2.548 46 S HA 0.921 5.391 4.470 0.000 0.000 0.286 46 S C -0.224 174.401 174.600 0.042 0.000 1.098 46 S CA 0.172 58.380 58.200 0.014 0.000 0.930 46 S CB 1.970 65.171 63.200 0.000 0.000 1.070 46 S HN 2.361 nan 8.310 nan 0.000 0.480 47 V N -1.404 118.550 119.914 0.066 0.000 3.001 47 V HA 1.029 5.149 4.120 0.000 0.000 0.314 47 V C -0.226 175.941 176.094 0.121 0.000 1.099 47 V CA -1.040 61.290 62.300 0.050 0.000 0.989 47 V CB 1.176 32.972 31.823 -0.045 0.000 1.040 47 V HN 1.499 nan 8.190 nan 0.000 0.434 48 A N 2.138 124.976 122.820 0.029 0.000 2.318 48 A HA 0.823 5.143 4.320 0.000 0.000 0.324 48 A C -0.593 176.909 177.584 -0.136 0.000 1.170 48 A CA -0.676 51.278 52.037 -0.137 0.000 0.810 48 A CB 1.484 20.374 19.000 -0.183 0.000 1.198 48 A HN 1.309 nan 8.150 nan 0.000 0.484 49 V N 3.841 123.657 119.914 -0.162 0.000 2.364 49 V HA 0.491 4.611 4.120 0.000 0.000 0.272 49 V C -0.346 175.701 176.094 -0.078 0.000 1.036 49 V CA -0.137 62.109 62.300 -0.090 0.000 0.880 49 V CB 0.241 32.025 31.823 -0.065 0.000 0.991 49 V HN 0.806 nan 8.190 nan 0.000 0.460 50 L N 5.241 126.465 121.223 0.000 0.000 2.388 50 L HA 0.921 5.261 4.340 0.000 0.000 0.264 50 L C -0.520 176.450 176.870 0.167 0.000 0.998 50 L CA -0.699 54.161 54.840 0.033 0.000 0.817 50 L CB 1.876 43.925 42.059 -0.015 0.000 1.338 50 L HN 0.590 nan 8.230 nan 0.000 0.414 51 I N -1.614 119.040 120.570 0.139 0.000 3.170 51 I HA 0.743 4.913 4.170 0.000 0.000 0.312 51 I C -0.640 175.578 176.117 0.168 0.000 1.085 51 I CA -1.000 60.433 61.300 0.222 0.000 0.999 51 I CB 2.040 40.117 38.000 0.127 0.000 1.233 51 I HN 0.590 nan 8.210 nan 0.000 0.467 52 K N 0.867 121.392 120.400 0.208 0.000 2.267 52 K HA 0.384 4.704 4.320 0.000 0.000 0.246 52 K C -1.084 175.567 176.600 0.085 0.000 0.954 52 K CA -0.839 55.514 56.287 0.109 0.000 0.824 52 K CB 1.422 33.987 32.500 0.109 0.000 1.167 52 K HN 0.526 nan 8.250 nan 0.000 0.431 53 D N 1.372 121.801 120.400 0.048 0.000 2.372 53 D HA -0.030 4.610 4.640 0.000 0.000 0.243 53 D C 0.852 177.179 176.300 0.045 0.000 1.297 53 D CA 0.354 54.378 54.000 0.041 0.000 0.958 53 D CB 0.736 41.553 40.800 0.028 0.000 1.114 53 D HN 0.440 nan 8.370 nan 0.000 0.496 54 E N 0.010 120.232 120.200 0.036 0.000 2.204 54 E HA -0.128 4.222 4.350 0.000 0.000 0.194 54 E C 1.028 177.644 176.600 0.028 0.000 0.989 54 E CA 0.802 57.222 56.400 0.033 0.000 0.824 54 E CB -0.002 29.714 29.700 0.026 0.000 0.756 54 E HN 0.423 nan 8.360 nan 0.000 0.477 55 E N -0.214 119.999 120.200 0.022 0.000 2.419 55 E HA 0.156 4.506 4.350 0.000 0.000 0.190 55 E C 0.718 177.322 176.600 0.006 0.000 1.040 55 E CA 0.391 56.799 56.400 0.014 0.000 0.900 55 E CB 0.205 29.912 29.700 0.011 0.000 1.054 55 E HN 0.190 nan 8.360 nan 0.000 0.462 56 G N 2.115 110.921 108.800 0.011 0.000 2.176 56 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 56 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 56 G C -0.116 174.763 174.900 -0.036 0.000 1.024 56 G CA 0.122 45.216 45.100 -0.010 0.000 0.755 56 G HN 0.127 nan 8.290 nan 0.000 0.507 57 K N 0.906 121.298 120.400 -0.014 0.000 2.172 57 K HA 0.406 4.726 4.320 0.000 0.000 0.276 57 K C 0.483 177.073 176.600 -0.015 0.000 1.013 57 K CA -0.457 55.820 56.287 -0.017 0.000 0.913 57 K CB 1.276 33.782 32.500 0.011 0.000 1.055 57 K HN 0.544 nan 8.250 nan 0.000 0.461 58 E N 2.651 122.829 120.200 -0.037 0.000 2.316 58 E HA 0.183 4.533 4.350 0.000 0.000 0.275 58 E C -0.309 176.294 176.600 0.005 0.000 1.029 58 E CA 0.069 56.444 56.400 -0.040 0.000 0.871 58 E CB 0.683 30.333 29.700 -0.084 0.000 1.022 58 E HN 0.290 nan 8.360 nan 0.000 0.418 59 M N 3.097 122.703 119.600 0.010 0.000 2.393 59 M HA 0.398 4.878 4.480 0.000 0.000 0.316 59 M C -0.652 175.637 176.300 -0.018 0.000 1.087 59 M CA -0.655 54.653 55.300 0.013 0.000 0.937 59 M CB 1.801 34.415 32.600 0.023 0.000 1.668 59 M HN 0.330 nan 8.290 nan 0.000 0.438 60 I N 3.560 124.100 120.570 -0.050 0.000 2.312 60 I HA 0.115 4.285 4.170 0.000 0.000 0.291 60 I C 0.948 176.999 176.117 -0.110 0.000 1.031 60 I CA -0.120 61.097 61.300 -0.137 0.000 1.293 60 I CB 0.891 38.727 38.000 -0.273 0.000 1.403 60 I HN 0.775 nan 8.210 nan 0.000 0.484 61 L N 4.659 125.827 121.223 -0.093 0.000 2.056 61 L HA -0.035 4.305 4.340 0.000 0.000 0.207 61 L C 0.809 177.638 176.870 -0.068 0.000 1.078 61 L CA 0.817 55.624 54.840 -0.055 0.000 0.749 61 L CB -0.413 41.628 42.059 -0.030 0.000 0.901 61 L HN 0.818 nan 8.230 nan 0.000 0.433 62 S N -3.505 112.115 115.700 -0.133 0.000 2.611 62 S HA 0.398 4.868 4.470 0.000 0.000 0.270 62 S C -1.404 173.068 174.600 -0.213 0.000 1.131 62 S CA -1.000 57.136 58.200 -0.107 0.000 0.826 62 S CB 0.798 63.992 63.200 -0.010 0.000 1.095 62 S HN -0.017 nan 8.310 nan 0.000 0.461 63 Y N 0.340 120.646 120.300 0.010 0.000 2.361 63 Y HA 0.753 5.303 4.550 0.000 0.000 0.332 63 Y C -0.290 175.609 175.900 -0.002 0.000 1.101 63 Y CA -0.919 57.181 58.100 0.000 0.000 1.137 63 Y CB 1.195 39.656 38.460 0.001 0.000 1.207 63 Y HN 0.578 nan 8.280 nan 0.000 0.463 64 L N 3.380 124.692 121.223 0.148 0.000 2.362 64 L HA 0.453 4.793 4.340 0.000 0.000 0.275 64 L C -0.717 176.178 176.870 0.041 0.000 0.998 64 L CA -1.077 53.805 54.840 0.070 0.000 0.820 64 L CB 1.449 43.524 42.059 0.026 0.000 1.270 64 L HN 0.732 nan 8.230 nan 0.000 0.415 65 N N 0.478 119.184 118.700 0.010 0.000 2.619 65 N HA 0.418 5.158 4.740 0.000 0.000 0.294 65 N C -0.961 174.498 175.510 -0.085 0.000 1.279 65 N CA -0.877 52.159 53.050 -0.022 0.000 0.867 65 N CB 0.681 39.164 38.487 -0.005 0.000 1.329 65 N HN 0.535 nan 8.380 nan 0.000 0.557 66 Q N 0.212 119.958 119.800 -0.090 0.000 2.269 66 Q HA 0.120 4.460 4.340 0.000 0.000 0.300 66 Q C 0.549 176.467 176.000 -0.137 0.000 1.070 66 Q CA 1.256 56.973 55.803 -0.143 0.000 0.957 66 Q CB -0.242 28.457 28.738 -0.065 0.000 1.131 66 Q HN 0.862 nan 8.270 nan 0.000 0.377 67 G N 3.494 112.112 108.800 -0.303 0.000 2.213 67 G HA2 -0.188 3.772 3.960 0.000 0.000 0.236 67 G HA3 -0.188 3.772 3.960 0.000 0.000 0.236 67 G C -0.398 174.463 174.900 -0.065 0.000 0.991 67 G CA 0.050 45.101 45.100 -0.080 0.000 0.629 67 G HN 0.689 nan 8.290 nan 0.000 0.517 68 D N 0.085 120.375 120.400 -0.184 0.000 2.283 68 D HA 0.641 5.281 4.640 0.000 0.000 0.248 68 D C 0.182 176.405 176.300 -0.127 0.000 1.072 68 D CA 0.050 54.038 54.000 -0.020 0.000 0.929 68 D CB 0.773 41.579 40.800 0.010 0.000 1.182 68 D HN 0.107 nan 8.370 nan 0.000 0.433 69 F N 0.165 120.181 119.950 0.109 0.000 2.483 69 F HA 0.507 5.034 4.527 0.000 0.000 0.329 69 F C 0.468 176.338 175.800 0.117 0.000 1.064 69 F CA -0.834 57.259 58.000 0.154 0.000 0.986 69 F CB 1.149 40.236 39.000 0.146 0.000 1.218 69 F HN -0.001 nan 8.300 nan 0.000 0.484 70 I N 0.683 121.462 120.570 0.348 0.000 2.509 70 I HA 0.562 4.732 4.170 0.000 0.000 0.293 70 I C 0.371 176.694 176.117 0.344 0.000 1.020 70 I CA -0.884 60.561 61.300 0.243 0.000 1.088 70 I CB 1.794 39.835 38.000 0.069 0.000 1.267 70 I HN 0.762 nan 8.210 nan 0.000 0.430 71 G N 3.493 112.446 108.800 0.255 0.000 2.171 71 G HA2 -0.217 3.743 3.960 0.000 0.000 0.238 71 G HA3 -0.217 3.743 3.960 0.000 0.000 0.238 71 G C 0.368 175.424 174.900 0.261 0.000 1.039 71 G CA 0.184 45.463 45.100 0.299 0.000 0.759 71 G HN 0.785 nan 8.290 nan 0.000 0.501 72 E N -0.608 119.696 120.200 0.173 0.000 2.106 72 E HA 0.050 4.400 4.350 0.000 0.000 0.192 72 E C 2.460 179.104 176.600 0.072 0.000 0.984 72 E CA 1.117 57.568 56.400 0.085 0.000 0.806 72 E CB -0.081 29.722 29.700 0.171 0.000 0.750 72 E HN 0.522 nan 8.360 nan 0.000 0.458 73 L N 0.769 122.086 121.223 0.158 0.000 2.042 73 L HA -0.086 4.254 4.340 0.000 0.000 0.210 73 L C 2.169 179.069 176.870 0.051 0.000 1.076 73 L CA 2.238 57.194 54.840 0.193 0.000 0.749 73 L CB -0.916 41.219 42.059 0.127 0.000 0.893 73 L HN 0.214 nan 8.230 nan 0.000 0.432 74 G N -0.789 107.982 108.800 -0.048 0.000 2.448 74 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 74 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 74 G C 1.554 175.985 174.900 -0.782 0.000 1.127 74 G CA 0.813 45.813 45.100 -0.168 0.000 0.766 74 G HN 0.406 nan 8.290 nan 0.000 0.552 75 L N -0.557 119.932 121.223 -1.225 0.000 2.191 75 L HA 0.116 4.456 4.340 0.000 0.000 0.212 75 L C 2.018 178.320 176.870 -0.946 0.000 1.103 75 L CA 1.586 55.587 54.840 -1.398 0.000 0.769 75 L CB -0.285 40.985 42.059 -1.315 0.000 0.908 75 L HN 0.270 nan 8.230 nan 0.000 0.438 76 F N -1.622 118.184 119.950 -0.240 0.000 2.514 76 F HA 0.250 4.777 4.527 0.000 0.000 0.281 76 F C 1.006 176.751 175.800 -0.093 0.000 1.060 76 F CA -0.521 57.404 58.000 -0.125 0.000 1.397 76 F CB -0.303 38.645 39.000 -0.086 0.000 1.129 76 F HN -0.189 nan 8.300 nan 0.000 0.620 77 E N 2.275 122.532 120.200 0.095 0.000 2.115 77 E HA 0.135 4.485 4.350 0.000 0.000 0.282 77 E C -0.317 176.288 176.600 0.007 0.000 0.987 77 E CA 0.011 56.442 56.400 0.051 0.000 0.797 77 E CB 0.920 30.656 29.700 0.060 0.000 1.086 77 E HN 0.470 nan 8.360 nan 0.000 0.397 78 E N 2.172 122.380 120.200 0.013 0.000 2.349 78 E HA 0.081 4.431 4.350 0.000 0.000 0.201 78 E C 1.350 177.972 176.600 0.036 0.000 1.087 78 E CA -0.328 56.084 56.400 0.021 0.000 1.128 78 E CB 0.369 30.080 29.700 0.019 0.000 1.188 78 E HN 0.684 nan 8.360 nan 0.000 0.445 79 G N 1.544 110.365 108.800 0.036 0.000 2.806 79 G HA2 -0.235 3.725 3.960 0.000 0.000 0.214 79 G HA3 -0.235 3.725 3.960 0.000 0.000 0.214 79 G C 0.784 175.705 174.900 0.035 0.000 1.331 79 G CA 0.703 45.822 45.100 0.032 0.000 0.807 79 G HN 0.253 nan 8.290 nan 0.000 0.644 80 Q N -0.111 119.714 119.800 0.042 0.000 2.443 80 Q HA 0.210 4.550 4.340 0.000 0.000 0.241 80 Q C -1.792 174.233 176.000 0.042 0.000 0.880 80 Q CA -0.164 55.667 55.803 0.047 0.000 0.974 80 Q CB 1.659 30.440 28.738 0.071 0.000 1.482 80 Q HN 0.615 nan 8.270 nan 0.000 0.448 81 E N 2.062 122.273 120.200 0.018 0.000 2.183 81 E HA 0.423 4.773 4.350 0.000 0.000 0.271 81 E C -0.667 175.921 176.600 -0.020 0.000 0.919 81 E CA -0.982 55.415 56.400 -0.004 0.000 0.781 81 E CB 1.638 31.323 29.700 -0.025 0.000 1.140 81 E HN 0.238 nan 8.360 nan 0.000 0.402 82 R N 0.895 121.373 120.500 -0.037 0.000 2.504 82 R HA -0.062 4.278 4.340 0.000 0.000 0.291 82 R C 1.216 177.441 176.300 -0.125 0.000 0.974 82 R CA 0.385 56.445 56.100 -0.067 0.000 1.077 82 R CB 0.185 30.428 30.300 -0.094 0.000 0.926 82 R HN 0.549 nan 8.270 nan 0.000 0.407 83 S N 1.598 117.243 115.700 -0.092 0.000 2.496 83 S HA 0.194 4.665 4.470 0.000 0.000 0.224 83 S C 0.590 175.107 174.600 -0.138 0.000 0.996 83 S CA 0.174 58.315 58.200 -0.099 0.000 0.927 83 S CB 0.539 63.714 63.200 -0.042 0.000 0.774 83 S HN 0.582 nan 8.310 nan 0.000 0.524 84 A N 0.409 123.138 122.820 -0.152 0.000 2.449 84 A HA 0.561 4.881 4.320 0.000 0.000 0.302 84 A C -0.737 176.757 177.584 -0.151 0.000 1.048 84 A CA -0.824 51.149 52.037 -0.108 0.000 0.708 84 A CB 0.737 19.723 19.000 -0.023 0.000 1.274 84 A HN 0.408 nan 8.150 nan 0.000 0.410 85 W N 1.557 122.810 121.300 -0.079 0.000 2.158 85 W HA 0.437 5.097 4.660 0.000 0.000 0.339 85 W C -0.638 175.782 176.519 -0.164 0.000 1.294 85 W CA 0.143 57.408 57.345 -0.134 0.000 1.231 85 W CB 1.370 30.747 29.460 -0.139 0.000 1.143 85 W HN 0.415 nan 8.180 nan 0.000 0.571 86 V N 4.190 124.106 119.914 0.005 0.000 2.483 86 V HA 0.447 4.567 4.120 0.000 0.000 0.297 86 V C -0.003 176.003 176.094 -0.147 0.000 1.027 86 V CA -1.025 61.213 62.300 -0.103 0.000 0.855 86 V CB 1.759 33.459 31.823 -0.204 0.000 0.995 86 V HN 0.458 nan 8.190 nan 0.000 0.424 87 R N 3.400 123.828 120.500 -0.120 0.000 2.621 87 R HA 0.771 5.111 4.340 0.000 0.000 0.292 87 R C -0.284 175.963 176.300 -0.089 0.000 0.969 87 R CA -0.555 55.471 56.100 -0.123 0.000 0.887 87 R CB 2.013 32.254 30.300 -0.099 0.000 1.180 87 R HN 0.822 nan 8.270 nan 0.000 0.450 88 A N 3.786 126.553 122.820 -0.089 0.000 2.484 88 A HA 0.049 4.369 4.320 0.000 0.000 0.268 88 A C 0.825 178.416 177.584 0.012 0.000 1.114 88 A CA -0.045 51.972 52.037 -0.032 0.000 0.780 88 A CB 0.497 19.499 19.000 0.004 0.000 1.061 88 A HN 0.854 nan 8.150 nan 0.000 0.505 89 K N 2.171 122.598 120.400 0.046 0.000 2.007 89 K HA -0.034 4.286 4.320 0.000 0.000 0.206 89 K C 1.113 177.733 176.600 0.034 0.000 1.047 89 K CA 2.107 58.438 56.287 0.073 0.000 0.937 89 K CB -0.181 32.402 32.500 0.138 0.000 0.718 89 K HN 0.802 nan 8.250 nan 0.000 0.438 90 T N -2.605 111.964 114.554 0.025 0.000 2.919 90 T HA 0.724 5.074 4.350 0.000 0.000 0.282 90 T C -0.320 174.400 174.700 0.033 0.000 1.020 90 T CA -0.682 61.429 62.100 0.018 0.000 0.994 90 T CB 1.252 70.122 68.868 0.004 0.000 1.180 90 T HN 0.179 nan 8.240 nan 0.000 0.566 91 A N 0.456 123.296 122.820 0.034 0.000 2.524 91 A HA 0.511 4.832 4.320 0.000 0.000 0.250 91 A C 0.813 178.430 177.584 0.056 0.000 1.078 91 A CA -0.438 51.630 52.037 0.051 0.000 0.761 91 A CB -1.622 17.400 19.000 0.038 0.000 1.012 91 A HN 1.454 nan 8.150 nan 0.000 0.500 92 C N 1.247 120.602 119.300 0.092 0.000 2.889 92 C HA 0.856 5.316 4.460 0.000 0.000 0.307 92 C C -0.588 174.479 174.990 0.128 0.000 1.251 92 C CA -0.969 58.103 59.018 0.092 0.000 1.593 92 C CB 0.958 28.745 27.740 0.079 0.000 2.104 92 C HN 0.846 nan 8.230 nan 0.000 0.476 93 E N 0.812 121.068 120.200 0.092 0.000 2.158 93 E HA 0.648 4.998 4.350 0.000 0.000 0.271 93 E C -1.186 175.485 176.600 0.118 0.000 0.911 93 E CA -0.491 55.967 56.400 0.097 0.000 0.767 93 E CB 2.138 31.868 29.700 0.051 0.000 1.120 93 E HN 0.569 nan 8.360 nan 0.000 0.405 94 V N 2.062 122.096 119.914 0.200 0.000 2.531 94 V HA 0.582 4.702 4.120 0.000 0.000 0.301 94 V C -0.228 176.005 176.094 0.232 0.000 1.034 94 V CA -0.889 61.553 62.300 0.237 0.000 0.865 94 V CB 1.667 33.708 31.823 0.362 0.000 0.995 94 V HN 0.794 nan 8.190 nan 0.000 0.424 95 A N 3.691 126.636 122.820 0.208 0.000 2.310 95 A HA 0.767 5.087 4.320 0.000 0.000 0.299 95 A C -0.227 177.440 177.584 0.138 0.000 1.147 95 A CA -0.358 51.756 52.037 0.129 0.000 0.818 95 A CB 0.740 19.807 19.000 0.112 0.000 1.096 95 A HN 0.878 nan 8.150 nan 0.000 0.495 96 E N 1.461 121.684 120.200 0.039 0.000 2.246 96 E HA 0.643 4.993 4.350 0.000 0.000 0.266 96 E C -1.783 174.778 176.600 -0.065 0.000 0.880 96 E CA -0.366 55.999 56.400 -0.058 0.000 0.762 96 E CB 1.475 31.197 29.700 0.038 0.000 1.180 96 E HN 0.663 nan 8.360 nan 0.000 0.416 97 I N 2.846 123.348 120.570 -0.113 0.000 2.722 97 I HA 0.315 4.485 4.170 0.000 0.000 0.295 97 I C -0.421 175.639 176.117 -0.094 0.000 1.161 97 I CA -0.563 60.719 61.300 -0.031 0.000 1.032 97 I CB 1.953 40.002 38.000 0.081 0.000 1.244 97 I HN 0.669 nan 8.210 nan 0.000 0.421 98 S N 5.072 120.741 115.700 -0.051 0.000 2.579 98 S HA 0.130 4.600 4.470 0.000 0.000 0.275 98 S C 0.896 175.518 174.600 0.037 0.000 1.345 98 S CA 0.042 58.185 58.200 -0.096 0.000 1.031 98 S CB 0.473 63.651 63.200 -0.036 0.000 0.892 98 S HN 0.676 nan 8.310 nan 0.000 0.529 99 Y N 1.291 121.601 120.300 0.017 0.000 2.224 99 Y HA -0.162 4.388 4.550 0.000 0.000 0.289 99 Y C 2.679 178.621 175.900 0.069 0.000 1.146 99 Y CA 1.374 59.495 58.100 0.036 0.000 1.182 99 Y CB -0.191 38.259 38.460 -0.017 0.000 0.983 99 Y HN 0.756 nan 8.280 nan 0.000 0.524 100 K N 1.165 121.681 120.400 0.192 0.000 2.009 100 K HA -0.275 4.045 4.320 0.000 0.000 0.210 100 K C 2.129 178.786 176.600 0.095 0.000 1.049 100 K CA 1.946 58.302 56.287 0.114 0.000 0.929 100 K CB -0.130 32.414 32.500 0.073 0.000 0.714 100 K HN 0.004 nan 8.250 nan 0.000 0.440 101 K N 0.216 120.674 120.400 0.096 0.000 2.057 101 K HA -0.145 4.175 4.320 0.000 0.000 0.207 101 K C 1.869 178.520 176.600 0.085 0.000 1.049 101 K CA 1.542 57.867 56.287 0.064 0.000 0.931 101 K CB -0.465 32.068 32.500 0.055 0.000 0.714 101 K HN 0.239 nan 8.250 nan 0.000 0.440 102 F N 0.982 120.954 119.950 0.037 0.000 2.171 102 F HA -0.103 4.424 4.527 0.000 0.000 0.300 102 F C 1.928 177.742 175.800 0.024 0.000 1.090 102 F CA 1.330 59.366 58.000 0.060 0.000 1.293 102 F CB 0.085 39.162 39.000 0.128 0.000 1.013 102 F HN -0.031 nan 8.300 nan 0.000 0.486 103 R N 0.087 120.623 120.500 0.060 0.000 2.115 103 R HA -0.189 4.151 4.340 0.000 0.000 0.230 103 R C 2.274 178.528 176.300 -0.077 0.000 1.111 103 R CA 1.659 57.738 56.100 -0.035 0.000 0.976 103 R CB -0.475 29.839 30.300 0.024 0.000 0.870 103 R HN 0.549 nan 8.270 nan 0.000 0.445 104 Q N 0.444 120.212 119.800 -0.053 0.000 2.123 104 Q HA -0.074 4.266 4.340 0.000 0.000 0.199 104 Q C 1.920 177.880 176.000 -0.067 0.000 0.966 104 Q CA 1.083 56.857 55.803 -0.048 0.000 0.845 104 Q CB -0.276 28.447 28.738 -0.025 0.000 0.907 104 Q HN 0.289 nan 8.270 nan 0.000 0.439 105 L N 0.460 121.605 121.223 -0.129 0.000 2.093 105 L HA -0.116 4.224 4.340 0.000 0.000 0.208 105 L C 2.516 179.375 176.870 -0.019 0.000 1.085 105 L CA 0.920 55.719 54.840 -0.067 0.000 0.755 105 L CB -0.434 41.466 42.059 -0.265 0.000 0.904 105 L HN 0.282 nan 8.230 nan 0.000 0.435 106 I N -0.491 119.921 120.570 -0.263 0.000 2.194 106 I HA -0.320 3.850 4.170 0.000 0.000 0.246 106 I C 2.786 178.840 176.117 -0.105 0.000 1.093 106 I CA 1.177 62.329 61.300 -0.246 0.000 1.355 106 I CB -0.291 37.521 38.000 -0.313 0.000 1.046 106 I HN 0.395 nan 8.210 nan 0.000 0.413 107 Q N 0.123 119.877 119.800 -0.076 0.000 2.096 107 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 107 Q C 2.457 178.436 176.000 -0.035 0.000 0.982 107 Q CA 1.507 57.284 55.803 -0.044 0.000 0.850 107 Q CB -0.518 28.202 28.738 -0.030 0.000 0.901 107 Q HN 0.425 nan 8.270 nan 0.000 0.422 108 V N 1.057 120.962 119.914 -0.014 0.000 2.323 108 V HA -0.099 4.021 4.120 0.000 0.000 0.244 108 V C 0.977 177.012 176.094 -0.098 0.000 1.041 108 V CA 1.239 63.527 62.300 -0.020 0.000 1.025 108 V CB -0.219 31.638 31.823 0.056 0.000 0.656 108 V HN 0.273 nan 8.190 nan 0.000 0.451 109 N N -0.278 118.359 118.700 -0.105 0.000 2.617 109 N HA 0.293 5.033 4.740 0.000 0.000 0.263 109 N C -2.449 173.001 175.510 -0.099 0.000 1.074 109 N CA -1.838 51.082 53.050 -0.217 0.000 0.841 109 N CB 1.992 40.099 38.487 -0.634 0.000 1.221 109 N HN 0.004 nan 8.380 nan 0.000 0.529 110 P HA 0.049 nan 4.420 nan 0.000 0.233 110 P C 0.475 177.749 177.300 -0.043 0.000 1.167 110 P CA 0.479 63.541 63.100 -0.064 0.000 0.770 110 P CB 0.515 32.184 31.700 -0.052 0.000 0.837 111 D N -0.450 119.922 120.400 -0.046 0.000 2.190 111 D HA -0.165 4.475 4.640 0.000 0.000 0.200 111 D C 1.656 177.968 176.300 0.019 0.000 0.992 111 D CA 0.999 54.989 54.000 -0.017 0.000 0.854 111 D CB -0.419 40.363 40.800 -0.029 0.000 0.936 111 D HN 0.152 nan 8.370 nan 0.000 0.462 112 I N 0.581 121.175 120.570 0.041 0.000 2.546 112 I HA -0.095 4.075 4.170 0.000 0.000 0.255 112 I C 2.052 178.174 176.117 0.008 0.000 1.163 112 I CA 0.531 61.860 61.300 0.049 0.000 1.457 112 I CB -0.083 37.994 38.000 0.128 0.000 1.092 112 I HN -0.018 nan 8.210 nan 0.000 0.434 113 L N -0.750 120.462 121.223 -0.019 0.000 2.056 113 L HA -0.180 4.160 4.340 0.000 0.000 0.207 113 L C 2.367 179.240 176.870 0.005 0.000 1.078 113 L CA 1.120 55.968 54.840 0.013 0.000 0.749 113 L CB -0.207 41.850 42.059 -0.003 0.000 0.901 113 L HN 0.190 nan 8.230 nan 0.000 0.433 114 M N -0.730 118.874 119.600 0.006 0.000 2.159 114 M HA -0.236 4.244 4.480 0.000 0.000 0.263 114 M C 2.298 178.616 176.300 0.031 0.000 1.063 114 M CA 1.509 56.818 55.300 0.015 0.000 1.110 114 M CB -1.178 31.430 32.600 0.013 0.000 1.374 114 M HN 0.188 nan 8.290 nan 0.000 0.411 115 R N 0.759 121.284 120.500 0.041 0.000 2.073 115 R HA -0.090 4.250 4.340 0.000 0.000 0.234 115 R C 2.138 178.499 176.300 0.102 0.000 1.134 115 R CA 1.320 57.482 56.100 0.104 0.000 0.952 115 R CB -0.911 29.474 30.300 0.142 0.000 0.850 115 R HN 0.389 nan 8.270 nan 0.000 0.433 116 L N -0.194 120.938 121.223 -0.152 0.000 2.017 116 L HA -0.152 4.188 4.340 0.000 0.000 0.208 116 L C 1.869 178.684 176.870 -0.092 0.000 1.073 116 L CA 2.041 56.610 54.840 -0.452 0.000 0.745 116 L CB -0.351 41.234 42.059 -0.790 0.000 0.894 116 L HN 0.205 nan 8.230 nan 0.000 0.432 117 S N 0.183 115.867 115.700 -0.026 0.000 2.382 117 S HA -0.121 4.349 4.470 0.000 0.000 0.228 117 S C 2.093 176.716 174.600 0.039 0.000 1.027 117 S CA 1.048 59.258 58.200 0.017 0.000 0.991 117 S CB -0.527 62.682 63.200 0.015 0.000 0.823 117 S HN 0.671 nan 8.310 nan 0.000 0.469 118 A N 2.040 124.894 122.820 0.056 0.000 1.902 118 A HA -0.203 4.117 4.320 0.000 0.000 0.217 118 A C 2.183 179.822 177.584 0.092 0.000 1.181 118 A CA 1.773 53.852 52.037 0.070 0.000 0.623 118 A CB -0.712 18.335 19.000 0.078 0.000 0.818 118 A HN 0.623 nan 8.150 nan 0.000 0.443 119 Q N -0.642 119.241 119.800 0.138 0.000 2.230 119 Q HA 0.028 4.368 4.340 0.000 0.000 0.202 119 Q C 1.832 177.909 176.000 0.128 0.000 0.963 119 Q CA 1.688 57.587 55.803 0.161 0.000 0.866 119 Q CB -0.614 28.280 28.738 0.260 0.000 0.931 119 Q HN 0.614 nan 8.270 nan 0.000 0.452 120 M N 0.533 120.200 119.600 0.111 0.000 2.086 120 M HA -0.075 4.405 4.480 0.000 0.000 0.261 120 M C 2.327 178.659 176.300 0.054 0.000 1.067 120 M CA 1.719 57.067 55.300 0.080 0.000 1.116 120 M CB -0.556 32.081 32.600 0.061 0.000 1.348 120 M HN 0.468 nan 8.290 nan 0.000 0.407 121 A N 0.203 123.049 122.820 0.044 0.000 1.908 121 A HA -0.193 4.127 4.320 0.000 0.000 0.218 121 A C 2.264 179.867 177.584 0.033 0.000 1.181 121 A CA 1.621 53.675 52.037 0.029 0.000 0.627 121 A CB -0.748 18.267 19.000 0.024 0.000 0.818 121 A HN 0.396 nan 8.150 nan 0.000 0.445 122 R N -0.143 120.385 120.500 0.047 0.000 2.115 122 R HA -0.017 4.324 4.340 0.000 0.000 0.226 122 R C 2.116 178.443 176.300 0.044 0.000 1.100 122 R CA 1.191 57.318 56.100 0.045 0.000 0.980 122 R CB -0.329 30.005 30.300 0.057 0.000 0.875 122 R HN 0.564 nan 8.270 nan 0.000 0.445 123 R N -0.078 120.453 120.500 0.052 0.000 2.115 123 R HA -0.003 4.337 4.340 0.000 0.000 0.226 123 R C 2.027 178.348 176.300 0.035 0.000 1.100 123 R CA 0.523 56.653 56.100 0.049 0.000 0.980 123 R CB -0.054 30.283 30.300 0.061 0.000 0.875 123 R HN 0.116 nan 8.270 nan 0.000 0.445 124 L N 0.867 122.107 121.223 0.029 0.000 2.217 124 L HA -0.114 4.227 4.340 0.000 0.000 0.211 124 L C 2.261 179.138 176.870 0.011 0.000 1.107 124 L CA 1.563 56.413 54.840 0.016 0.000 0.783 124 L CB -0.884 41.180 42.059 0.009 0.000 0.919 124 L HN 0.139 nan 8.230 nan 0.000 0.442 125 Q N -0.162 119.646 119.800 0.014 0.000 2.079 125 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 125 Q C 2.310 178.314 176.000 0.006 0.000 0.974 125 Q CA 2.069 57.877 55.803 0.009 0.000 0.840 125 Q CB -0.178 28.568 28.738 0.014 0.000 0.898 125 Q HN 0.411 nan 8.270 nan 0.000 0.430 126 V N -0.981 118.941 119.914 0.013 0.000 2.324 126 V HA -0.238 3.882 4.120 0.000 0.000 0.250 126 V C 1.964 178.058 176.094 0.001 0.000 1.060 126 V CA 2.457 64.763 62.300 0.011 0.000 1.042 126 V CB -1.770 30.066 31.823 0.021 0.000 0.650 126 V HN 0.610 nan 8.190 nan 0.000 0.450 127 T N -3.744 110.811 114.554 0.002 0.000 3.129 127 T HA 0.081 4.432 4.350 0.000 0.000 0.251 127 T C 1.867 176.556 174.700 -0.020 0.000 1.117 127 T CA 1.011 63.106 62.100 -0.008 0.000 1.034 127 T CB -0.046 68.822 68.868 0.000 0.000 0.968 127 T HN 0.466 nan 8.240 nan 0.000 0.526 128 S N 1.383 117.073 115.700 -0.015 0.000 2.399 128 S HA -0.113 4.357 4.470 0.000 0.000 0.231 128 S C 1.932 176.513 174.600 -0.032 0.000 1.022 128 S CA 1.246 59.434 58.200 -0.020 0.000 0.983 128 S CB -0.177 63.015 63.200 -0.013 0.000 0.803 128 S HN 0.780 nan 8.310 nan 0.000 0.480 129 E N 1.345 121.526 120.200 -0.033 0.000 2.025 129 E HA 0.005 4.355 4.350 0.000 0.000 0.198 129 E C 0.283 176.838 176.600 -0.075 0.000 0.955 129 E CA 0.228 56.600 56.400 -0.046 0.000 0.862 129 E CB -0.714 28.966 29.700 -0.034 0.000 0.837 129 E HN 0.231 nan 8.360 nan 0.000 0.488 130 K N 1.726 122.081 120.400 -0.074 0.000 1.913 130 K HA -0.046 4.274 4.320 0.000 0.000 0.233 130 K C 0.506 177.020 176.600 -0.142 0.000 1.243 130 K CA -0.073 56.148 56.287 -0.111 0.000 1.381 130 K CB 0.003 32.470 32.500 -0.055 0.000 0.859 130 K HN 0.084 nan 8.250 nan 0.000 0.383 131 V N 1.509 121.295 119.914 -0.214 0.000 3.654 131 V HA 0.454 4.574 4.120 0.000 0.000 0.204 131 V C 0.516 176.401 176.094 -0.348 0.000 1.135 131 V CA 1.115 63.294 62.300 -0.201 0.000 1.368 131 V CB 0.259 32.002 31.823 -0.134 0.000 1.519 131 V HN 0.930 nan 8.190 nan 0.000 0.496 132 G N 1.364 109.922 108.800 -0.404 0.000 2.777 132 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 132 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 132 G C -0.491 174.379 174.900 -0.051 0.000 1.177 132 G CA 0.139 44.982 45.100 -0.429 0.000 0.775 132 G HN 1.211 nan 8.290 nan 0.000 0.613 133 N N 0.055 118.787 118.700 0.054 0.000 2.620 133 N HA 0.654 5.394 4.740 0.000 0.000 0.307 133 N C 1.678 177.260 175.510 0.120 0.000 1.316 133 N CA -0.509 52.584 53.050 0.071 0.000 0.931 133 N CB 0.587 39.100 38.487 0.043 0.000 1.116 133 N HN 0.605 nan 8.380 nan 0.000 0.573 134 L N -0.221 121.048 121.223 0.077 0.000 2.079 134 L HA -0.054 4.286 4.340 0.000 0.000 0.210 134 L C 2.430 179.342 176.870 0.070 0.000 1.081 134 L CA 1.927 56.806 54.840 0.065 0.000 0.752 134 L CB -1.135 40.947 42.059 0.039 0.000 0.896 134 L HN 0.808 nan 8.230 nan 0.000 0.433 135 A N -1.206 121.661 122.820 0.079 0.000 1.877 135 A HA -0.282 4.038 4.320 0.000 0.000 0.216 135 A C 2.278 179.918 177.584 0.094 0.000 1.186 135 A CA 1.819 53.898 52.037 0.071 0.000 0.620 135 A CB -1.144 17.898 19.000 0.069 0.000 0.822 135 A HN 0.508 nan 8.150 nan 0.000 0.443 136 F N 0.082 120.030 119.950 -0.003 0.000 2.216 136 F HA -0.086 4.441 4.527 0.000 0.000 0.300 136 F C 1.811 177.609 175.800 -0.003 0.000 1.085 136 F CA 1.562 59.560 58.000 -0.003 0.000 1.326 136 F CB -0.107 38.892 39.000 -0.003 0.000 1.027 136 F HN 0.216 nan 8.300 nan 0.000 0.497 137 L N -0.438 120.827 121.223 0.071 0.000 2.156 137 L HA -0.120 4.220 4.340 0.000 0.000 0.208 137 L C 2.028 178.850 176.870 -0.080 0.000 1.095 137 L CA 1.120 55.951 54.840 -0.015 0.000 0.770 137 L CB -0.310 41.789 42.059 0.067 0.000 0.914 137 L HN 0.196 nan 8.230 nan 0.000 0.439 138 L N -1.499 119.693 121.223 -0.051 0.000 2.027 138 L HA -0.181 4.159 4.340 0.000 0.000 0.206 138 L C 2.469 179.282 176.870 -0.095 0.000 1.074 138 L CA 0.822 55.630 54.840 -0.054 0.000 0.745 138 L CB -0.613 41.432 42.059 -0.023 0.000 0.898 138 L HN 0.051 nan 8.230 nan 0.000 0.433 139 V N -0.295 119.539 119.914 -0.134 0.000 2.332 139 V HA -0.317 3.803 4.120 0.000 0.000 0.248 139 V C 2.583 178.538 176.094 -0.232 0.000 1.055 139 V CA 2.432 64.628 62.300 -0.173 0.000 1.038 139 V CB -0.774 30.933 31.823 -0.193 0.000 0.651 139 V HN 0.511 nan 8.190 nan 0.000 0.450 140 T N 0.139 114.489 114.554 -0.341 0.000 2.746 140 T HA -0.136 4.214 4.350 0.000 0.000 0.267 140 T C 1.909 176.511 174.700 -0.163 0.000 1.039 140 T CA 1.546 63.464 62.100 -0.303 0.000 1.142 140 T CB -0.712 67.949 68.868 -0.344 0.000 0.866 140 T HN 0.629 nan 8.240 nan 0.000 0.444 141 G N 1.524 110.250 108.800 -0.124 0.000 2.446 141 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 141 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 141 G C 1.721 176.579 174.900 -0.070 0.000 1.168 141 G CA 0.471 45.524 45.100 -0.077 0.000 0.771 141 G HN 0.427 nan 8.290 nan 0.000 0.551 142 R N -0.241 120.214 120.500 -0.076 0.000 2.115 142 R HA 0.116 4.456 4.340 0.000 0.000 0.230 142 R C 2.576 178.838 176.300 -0.063 0.000 1.111 142 R CA 0.803 56.866 56.100 -0.061 0.000 0.976 142 R CB -0.332 29.934 30.300 -0.057 0.000 0.870 142 R HN 0.384 nan 8.270 nan 0.000 0.445 143 I N 0.641 121.161 120.570 -0.084 0.000 2.179 143 I HA -0.261 3.909 4.170 0.000 0.000 0.242 143 I C 2.623 178.700 176.117 -0.067 0.000 1.088 143 I CA 1.238 62.491 61.300 -0.079 0.000 1.357 143 I CB -0.427 37.512 38.000 -0.101 0.000 1.051 143 I HN 0.183 nan 8.210 nan 0.000 0.409 144 A N 0.079 122.858 122.820 -0.069 0.000 1.883 144 A HA -0.311 4.009 4.320 0.000 0.000 0.217 144 A C 2.309 179.868 177.584 -0.043 0.000 1.186 144 A CA 1.997 54.001 52.037 -0.055 0.000 0.624 144 A CB -0.824 18.145 19.000 -0.052 0.000 0.822 144 A HN 0.515 nan 8.150 nan 0.000 0.444 145 Q N -0.850 118.926 119.800 -0.040 0.000 2.077 145 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 145 Q C 2.107 178.089 176.000 -0.029 0.000 0.989 145 Q CA 2.412 58.196 55.803 -0.031 0.000 0.853 145 Q CB -0.373 28.347 28.738 -0.030 0.000 0.907 145 Q HN 0.624 nan 8.270 nan 0.000 0.418 146 T N 1.554 116.088 114.554 -0.034 0.000 2.684 146 T HA -0.158 4.192 4.350 0.000 0.000 0.267 146 T C 1.827 176.509 174.700 -0.030 0.000 1.036 146 T CA 1.454 63.536 62.100 -0.031 0.000 1.148 146 T CB -0.226 68.621 68.868 -0.034 0.000 0.863 146 T HN 0.256 nan 8.240 nan 0.000 0.436 147 L N 0.157 121.358 121.223 -0.036 0.000 2.056 147 L HA 0.007 4.347 4.340 0.000 0.000 0.207 147 L C 2.518 179.371 176.870 -0.028 0.000 1.078 147 L CA 0.990 55.808 54.840 -0.037 0.000 0.749 147 L CB -0.578 41.451 42.059 -0.051 0.000 0.901 147 L HN 0.244 nan 8.230 nan 0.000 0.433 148 L N -0.325 120.883 121.223 -0.025 0.000 2.046 148 L HA -0.215 4.125 4.340 0.000 0.000 0.208 148 L C 2.160 179.023 176.870 -0.010 0.000 1.077 148 L CA 1.614 56.445 54.840 -0.015 0.000 0.747 148 L CB -0.588 41.463 42.059 -0.014 0.000 0.896 148 L HN 0.374 nan 8.230 nan 0.000 0.432 149 N N -0.214 118.479 118.700 -0.013 0.000 2.142 149 N HA -0.149 4.591 4.740 0.000 0.000 0.186 149 N C 1.943 177.449 175.510 -0.007 0.000 1.023 149 N CA 0.723 53.767 53.050 -0.009 0.000 0.852 149 N CB -0.029 38.451 38.487 -0.011 0.000 0.998 149 N HN 0.225 nan 8.380 nan 0.000 0.424 150 L N 0.666 121.883 121.223 -0.010 0.000 2.141 150 L HA -0.080 4.260 4.340 0.000 0.000 0.209 150 L C 2.362 179.230 176.870 -0.004 0.000 1.094 150 L CA 0.563 55.398 54.840 -0.008 0.000 0.763 150 L CB -0.283 41.768 42.059 -0.013 0.000 0.908 150 L HN 0.211 nan 8.230 nan 0.000 0.437 151 A N -0.685 122.133 122.820 -0.003 0.000 2.119 151 A HA -0.150 4.170 4.320 0.000 0.000 0.217 151 A C 2.252 179.841 177.584 0.009 0.000 1.153 151 A CA 1.177 53.216 52.037 0.004 0.000 0.692 151 A CB -0.197 18.806 19.000 0.005 0.000 0.799 151 A HN 0.294 nan 8.150 nan 0.000 0.458 152 K N -0.476 119.927 120.400 0.005 0.000 2.314 152 K HA 0.054 4.374 4.320 0.000 0.000 0.198 152 K C 0.432 177.035 176.600 0.006 0.000 1.045 152 K CA 0.066 56.357 56.287 0.006 0.000 0.988 152 K CB 0.099 32.601 32.500 0.003 0.000 0.783 152 K HN 0.600 nan 8.250 nan 0.000 0.484 153 Q N 0.496 120.299 119.800 0.004 0.000 2.421 153 Q HA 0.006 4.346 4.340 0.000 0.000 0.255 153 Q C -1.877 174.127 176.000 0.006 0.000 1.013 153 Q CA -1.379 54.426 55.803 0.004 0.000 0.895 153 Q CB 0.494 29.233 28.738 0.002 0.000 1.271 153 Q HN -0.082 nan 8.270 nan 0.000 0.460 154 P HA -0.193 nan 4.420 nan 0.000 0.216 154 P C 0.039 177.345 177.300 0.009 0.000 1.150 154 P CA 1.373 64.478 63.100 0.007 0.000 0.843 154 P CB 0.075 31.778 31.700 0.005 0.000 0.787 155 D N -1.121 119.284 120.400 0.008 0.000 2.338 155 D HA 0.118 4.758 4.640 0.000 0.000 0.239 155 D C 0.382 176.690 176.300 0.013 0.000 1.095 155 D CA -0.159 53.847 54.000 0.009 0.000 0.888 155 D CB -0.861 39.944 40.800 0.007 0.000 0.899 155 D HN 0.077 nan 8.370 nan 0.000 0.525 156 A N 0.155 122.984 122.820 0.014 0.000 2.363 156 A HA 0.532 4.852 4.320 0.000 0.000 0.270 156 A C -0.119 177.481 177.584 0.028 0.000 1.121 156 A CA -0.538 51.510 52.037 0.019 0.000 0.800 156 A CB 0.345 19.356 19.000 0.018 0.000 1.052 156 A HN 0.146 nan 8.150 nan 0.000 0.493 157 M N 1.527 121.149 119.600 0.037 0.000 2.264 157 M HA 0.312 4.793 4.480 0.000 0.000 0.352 157 M C 0.739 177.083 176.300 0.072 0.000 1.173 157 M CA 0.056 55.386 55.300 0.050 0.000 1.075 157 M CB 1.448 34.081 32.600 0.055 0.000 1.621 157 M HN 0.759 nan 8.290 nan 0.000 0.457 158 T N 2.500 117.091 114.554 0.063 0.000 2.916 158 T HA 0.196 4.546 4.350 0.000 0.000 0.303 158 T C -1.092 173.675 174.700 0.112 0.000 1.025 158 T CA 0.334 62.477 62.100 0.072 0.000 1.142 158 T CB -0.085 68.805 68.868 0.036 0.000 0.947 158 T HN 0.686 nan 8.240 nan 0.000 0.544 159 H N 3.541 122.621 119.070 0.017 0.000 2.806 159 H HA 0.444 5.000 4.556 0.000 0.000 0.367 159 H C -1.943 173.388 175.328 0.004 0.000 1.136 159 H CA -1.779 54.280 56.048 0.018 0.000 1.178 159 H CB 2.096 31.882 29.762 0.041 0.000 1.718 159 H HN 0.369 nan 8.280 nan 0.000 0.540 160 P HA -0.143 nan 4.420 nan 0.000 0.217 160 P C 0.179 177.466 177.300 -0.021 0.000 1.148 160 P CA 1.360 64.363 63.100 -0.162 0.000 0.828 160 P CB 0.361 31.906 31.700 -0.258 0.000 0.783 161 D N -2.304 118.210 120.400 0.189 0.000 2.367 161 D HA 0.229 4.870 4.640 0.000 0.000 0.207 161 D C 1.420 177.785 176.300 0.108 0.000 1.034 161 D CA 0.839 54.873 54.000 0.058 0.000 0.861 161 D CB 0.734 41.518 40.800 -0.026 0.000 0.943 161 D HN 0.206 nan 8.370 nan 0.000 0.515 162 G N -0.258 108.670 108.800 0.214 0.000 2.601 162 G HA2 0.195 4.155 3.960 0.000 0.000 0.080 162 G HA3 0.195 4.155 3.960 0.000 0.000 0.080 162 G C -1.421 173.570 174.900 0.153 0.000 1.046 162 G CA -0.609 44.593 45.100 0.169 0.000 1.143 162 G HN -0.087 nan 8.290 nan 0.000 0.507 163 M N 1.305 120.972 119.600 0.111 0.000 2.253 163 M HA 0.519 4.999 4.480 0.000 0.000 0.314 163 M C -0.501 175.823 176.300 0.040 0.000 1.019 163 M CA -0.573 54.774 55.300 0.079 0.000 0.932 163 M CB 1.316 33.947 32.600 0.050 0.000 1.606 163 M HN 0.632 nan 8.290 nan 0.000 0.430 164 Q N 3.974 123.800 119.800 0.044 0.000 2.274 164 Q HA 0.707 5.047 4.340 0.000 0.000 0.256 164 Q C -1.058 174.947 176.000 0.007 0.000 0.927 164 Q CA -0.379 55.423 55.803 -0.002 0.000 0.939 164 Q CB 1.275 30.028 28.738 0.026 0.000 1.201 164 Q HN 0.783 nan 8.270 nan 0.000 0.426 165 I N -0.087 120.477 120.570 -0.011 0.000 2.740 165 I HA 0.557 4.727 4.170 0.000 0.000 0.303 165 I C -1.163 174.950 176.117 -0.007 0.000 1.044 165 I CA -1.184 60.112 61.300 -0.007 0.000 1.064 165 I CB 2.145 40.137 38.000 -0.013 0.000 1.249 165 I HN 0.387 nan 8.210 nan 0.000 0.433 166 K N 5.853 126.251 120.400 -0.003 0.000 2.354 166 K HA 0.680 5.000 4.320 0.000 0.000 0.257 166 K C -1.158 175.437 176.600 -0.008 0.000 1.062 166 K CA -0.301 55.985 56.287 -0.002 0.000 0.971 166 K CB 1.624 34.127 32.500 0.004 0.000 1.305 166 K HN 0.619 nan 8.250 nan 0.000 0.449 167 I N 1.343 121.905 120.570 -0.013 0.000 2.722 167 I HA 0.166 4.336 4.170 0.000 0.000 0.292 167 I C -0.328 175.778 176.117 -0.019 0.000 1.267 167 I CA -0.424 60.867 61.300 -0.016 0.000 1.036 167 I CB 2.269 40.258 38.000 -0.018 0.000 1.281 167 I HN 0.602 nan 8.210 nan 0.000 0.423 168 T N 2.582 117.125 114.554 -0.018 0.000 2.849 168 T HA 0.401 4.751 4.350 0.000 0.000 0.284 168 T C 1.076 175.764 174.700 -0.021 0.000 1.004 168 T CA -0.341 61.747 62.100 -0.020 0.000 1.021 168 T CB 1.383 70.240 68.868 -0.018 0.000 1.013 168 T HN 0.723 nan 8.240 nan 0.000 0.527 169 R N 0.131 120.618 120.500 -0.021 0.000 2.096 169 R HA -0.115 4.225 4.340 0.000 0.000 0.235 169 R C 2.574 178.865 176.300 -0.015 0.000 1.127 169 R CA 1.522 57.611 56.100 -0.019 0.000 0.968 169 R CB -0.368 29.923 30.300 -0.016 0.000 0.861 169 R HN 0.734 nan 8.270 nan 0.000 0.440 170 Q N 1.358 121.150 119.800 -0.013 0.000 2.124 170 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 170 Q C 1.391 177.384 176.000 -0.011 0.000 0.977 170 Q CA 1.801 57.598 55.803 -0.010 0.000 0.850 170 Q CB 0.079 28.811 28.738 -0.009 0.000 0.901 170 Q HN 0.391 nan 8.270 nan 0.000 0.429 171 E N -0.294 119.898 120.200 -0.013 0.000 2.072 171 E HA -0.097 4.253 4.350 0.000 0.000 0.190 171 E C 2.068 178.659 176.600 -0.016 0.000 0.982 171 E CA 1.158 57.550 56.400 -0.013 0.000 0.803 171 E CB -0.143 29.549 29.700 -0.013 0.000 0.755 171 E HN 0.425 nan 8.360 nan 0.000 0.453 172 I N 1.137 121.695 120.570 -0.020 0.000 2.163 172 I HA -0.227 3.943 4.170 0.000 0.000 0.243 172 I C 2.582 178.684 176.117 -0.025 0.000 1.085 172 I CA 1.352 62.637 61.300 -0.025 0.000 1.347 172 I CB -0.624 37.357 38.000 -0.031 0.000 1.044 172 I HN 0.174 nan 8.210 nan 0.000 0.408 173 G N -0.100 108.688 108.800 -0.020 0.000 2.440 173 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 173 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 173 G C 1.601 176.494 174.900 -0.013 0.000 1.154 173 G CA 0.379 45.469 45.100 -0.016 0.000 0.767 173 G HN 0.290 nan 8.290 nan 0.000 0.552 174 Q N 0.136 119.929 119.800 -0.012 0.000 2.050 174 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 174 Q C 2.752 178.745 176.000 -0.012 0.000 0.980 174 Q CA 0.898 56.696 55.803 -0.010 0.000 0.840 174 Q CB -0.285 28.448 28.738 -0.009 0.000 0.898 174 Q HN 0.579 nan 8.270 nan 0.000 0.424 175 I N -0.190 120.371 120.570 -0.015 0.000 2.142 175 I HA -0.231 3.939 4.170 0.000 0.000 0.240 175 I C 2.182 178.287 176.117 -0.019 0.000 1.078 175 I CA 0.933 62.223 61.300 -0.016 0.000 1.343 175 I CB -0.183 37.806 38.000 -0.019 0.000 1.046 175 I HN -0.049 nan 8.210 nan 0.000 0.405 176 V N 0.513 120.412 119.914 -0.025 0.000 3.129 176 V HA 0.105 4.225 4.120 0.000 0.000 0.259 176 V C 1.320 177.398 176.094 -0.025 0.000 1.116 176 V CA 0.981 63.262 62.300 -0.031 0.000 1.127 176 V CB -0.689 31.106 31.823 -0.046 0.000 0.742 176 V HN 0.741 nan 8.190 nan 0.000 0.474 177 G N 0.973 109.763 108.800 -0.017 0.000 2.291 177 G HA2 -0.231 3.730 3.960 0.000 0.000 0.271 177 G HA3 -0.231 3.730 3.960 0.000 0.000 0.271 177 G C -0.023 174.874 174.900 -0.005 0.000 1.099 177 G CA 0.184 45.279 45.100 -0.010 0.000 0.919 177 G HN 1.004 nan 8.290 nan 0.000 0.496 178 C N -1.412 117.885 119.300 -0.005 0.000 3.285 178 C HA 0.963 5.423 4.460 0.000 0.000 0.320 178 C C 0.953 175.949 174.990 0.009 0.000 1.411 178 C CA -0.091 58.932 59.018 0.007 0.000 1.429 178 C CB 1.402 29.147 27.740 0.007 0.000 1.812 178 C HN 1.785 nan 8.230 nan 0.000 0.454 179 S N 0.607 116.320 115.700 0.021 0.000 2.593 179 S HA 0.243 4.713 4.470 0.000 0.000 0.269 179 S C 1.139 175.748 174.600 0.015 0.000 1.334 179 S CA 0.142 58.352 58.200 0.018 0.000 1.015 179 S CB 0.488 63.702 63.200 0.023 0.000 0.912 179 S HN 1.206 nan 8.310 nan 0.000 0.541 180 R N 0.509 121.015 120.500 0.009 0.000 2.189 180 R HA -0.063 4.277 4.340 0.000 0.000 0.223 180 R C 1.101 177.408 176.300 0.012 0.000 1.092 180 R CA 1.475 57.578 56.100 0.005 0.000 0.989 180 R CB -0.467 29.832 30.300 -0.001 0.000 0.876 180 R HN 0.683 nan 8.270 nan 0.000 0.457 181 E N 0.818 121.030 120.200 0.019 0.000 2.072 181 E HA -0.080 4.270 4.350 0.000 0.000 0.191 181 E C 1.907 178.536 176.600 0.047 0.000 0.985 181 E CA 2.147 58.563 56.400 0.027 0.000 0.801 181 E CB -0.272 29.443 29.700 0.025 0.000 0.750 181 E HN 0.321 nan 8.360 nan 0.000 0.452 182 T N 0.314 114.906 114.554 0.063 0.000 2.746 182 T HA -0.125 4.225 4.350 0.000 0.000 0.267 182 T C 1.996 176.741 174.700 0.075 0.000 1.039 182 T CA 1.251 63.418 62.100 0.112 0.000 1.142 182 T CB -0.300 68.645 68.868 0.128 0.000 0.866 182 T HN -0.031 nan 8.240 nan 0.000 0.444 183 V N 1.569 121.499 119.914 0.026 0.000 2.287 183 V HA -0.130 3.990 4.120 0.000 0.000 0.248 183 V C 2.894 178.992 176.094 0.007 0.000 1.053 183 V CA 1.965 64.264 62.300 -0.002 0.000 1.027 183 V CB -1.506 30.308 31.823 -0.014 0.000 0.646 183 V HN 0.586 nan 8.190 nan 0.000 0.447 184 G N -0.251 108.559 108.800 0.016 0.000 2.476 184 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 184 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 184 G C 1.765 176.683 174.900 0.030 0.000 1.164 184 G CA 0.966 46.075 45.100 0.015 0.000 0.768 184 G HN 0.429 nan 8.290 nan 0.000 0.560 185 R N -0.287 120.248 120.500 0.057 0.000 2.081 185 R HA 0.028 4.368 4.340 0.000 0.000 0.235 185 R C 2.640 178.996 176.300 0.095 0.000 1.131 185 R CA 1.231 57.381 56.100 0.085 0.000 0.960 185 R CB -0.359 30.016 30.300 0.124 0.000 0.856 185 R HN 0.412 nan 8.270 nan 0.000 0.436 186 I N 0.253 120.873 120.570 0.083 0.000 2.252 186 I HA -0.256 3.914 4.170 0.000 0.000 0.245 186 I C 1.900 178.017 176.117 -0.000 0.000 1.102 186 I CA 0.772 62.092 61.300 0.033 0.000 1.385 186 I CB -0.152 37.810 38.000 -0.064 0.000 1.064 186 I HN 0.078 nan 8.210 nan 0.000 0.414 187 L N 0.869 122.086 121.223 -0.011 0.000 2.042 187 L HA -0.234 4.106 4.340 0.000 0.000 0.210 187 L C 2.453 179.314 176.870 -0.015 0.000 1.076 187 L CA 1.793 56.618 54.840 -0.026 0.000 0.749 187 L CB -0.947 41.094 42.059 -0.029 0.000 0.893 187 L HN 0.179 nan 8.230 nan 0.000 0.432 188 K N -0.920 119.484 120.400 0.007 0.000 2.057 188 K HA -0.224 4.096 4.320 0.000 0.000 0.207 188 K C 2.208 178.824 176.600 0.027 0.000 1.049 188 K CA 1.562 57.860 56.287 0.018 0.000 0.931 188 K CB -0.160 32.357 32.500 0.028 0.000 0.714 188 K HN 0.229 nan 8.250 nan 0.000 0.440 189 M N 0.929 120.550 119.600 0.035 0.000 2.080 189 M HA -0.199 4.281 4.480 0.000 0.000 0.260 189 M C 1.889 178.200 176.300 0.019 0.000 1.068 189 M CA 1.603 56.927 55.300 0.041 0.000 1.109 189 M CB -0.144 32.494 32.600 0.062 0.000 1.342 189 M HN 0.202 nan 8.290 nan 0.000 0.405 190 L N -0.328 120.890 121.223 -0.008 0.000 2.083 190 L HA -0.206 4.134 4.340 0.000 0.000 0.209 190 L C 2.405 179.241 176.870 -0.057 0.000 1.083 190 L CA 1.517 56.333 54.840 -0.040 0.000 0.752 190 L CB -0.768 41.248 42.059 -0.070 0.000 0.899 190 L HN 0.435 nan 8.230 nan 0.000 0.433 191 E N 0.291 120.464 120.200 -0.045 0.000 2.072 191 E HA -0.222 4.128 4.350 0.000 0.000 0.190 191 E C 1.646 178.271 176.600 0.041 0.000 0.982 191 E CA 1.158 57.537 56.400 -0.035 0.000 0.803 191 E CB 0.147 29.835 29.700 -0.021 0.000 0.755 191 E HN 0.388 nan 8.360 nan 0.000 0.453 192 D N 0.525 120.963 120.400 0.064 0.000 2.182 192 D HA -0.168 4.473 4.640 0.000 0.000 0.201 192 D C 1.401 177.758 176.300 0.094 0.000 0.986 192 D CA 1.053 55.127 54.000 0.123 0.000 0.847 192 D CB -0.069 40.799 40.800 0.114 0.000 0.942 192 D HN 0.356 nan 8.370 nan 0.000 0.467 193 Q N -0.138 119.687 119.800 0.043 0.000 2.365 193 Q HA 0.041 4.381 4.340 0.000 0.000 0.203 193 Q C -0.144 175.878 176.000 0.037 0.000 0.929 193 Q CA -0.191 55.622 55.803 0.017 0.000 0.948 193 Q CB 0.194 28.937 28.738 0.008 0.000 1.043 193 Q HN 0.095 nan 8.270 nan 0.000 0.505 194 N N -0.519 118.230 118.700 0.081 0.000 2.780 194 N HA -0.190 4.550 4.740 0.000 0.000 0.248 194 N C -0.233 175.404 175.510 0.210 0.000 1.102 194 N CA 0.410 53.577 53.050 0.194 0.000 0.697 194 N CB -1.056 37.528 38.487 0.162 0.000 1.028 194 N HN 0.310 nan 8.380 nan 0.000 0.554 195 L N -1.048 120.152 121.223 -0.037 0.000 2.500 195 L HA 0.398 4.738 4.340 0.000 0.000 0.219 195 L C 1.215 177.752 176.870 -0.554 0.000 1.057 195 L CA 0.466 55.230 54.840 -0.127 0.000 0.854 195 L CB 0.072 42.086 42.059 -0.075 0.000 1.078 195 L HN 0.395 nan 8.230 nan 0.000 0.480 196 I N -3.973 116.163 120.570 -0.723 0.000 3.279 196 I HA 0.661 4.831 4.170 0.000 0.000 0.315 196 I C -0.864 174.817 176.117 -0.727 0.000 1.187 196 I CA -0.638 60.143 61.300 -0.865 0.000 0.953 196 I CB 2.391 40.168 38.000 -0.372 0.000 1.279 196 I HN -0.134 nan 8.210 nan 0.000 0.465 197 S N 1.615 117.048 115.700 -0.446 0.000 2.536 197 S HA 0.928 5.398 4.470 0.000 0.000 0.287 197 S C -0.765 173.787 174.600 -0.080 0.000 1.101 197 S CA -0.538 57.585 58.200 -0.129 0.000 0.950 197 S CB 1.784 65.017 63.200 0.055 0.000 1.056 197 S HN 1.255 nan 8.310 nan 0.000 0.481 198 A N 2.283 125.093 122.820 -0.017 0.000 2.343 198 A HA 0.789 5.109 4.320 0.000 0.000 0.316 198 A C -0.891 176.747 177.584 0.090 0.000 1.104 198 A CA -0.524 51.517 52.037 0.006 0.000 0.768 198 A CB 1.024 20.013 19.000 -0.018 0.000 1.213 198 A HN 0.988 nan 8.150 nan 0.000 0.456 199 H N 1.429 120.484 119.070 -0.024 0.000 2.947 199 H HA 0.475 5.032 4.556 0.000 0.000 0.354 199 H C 0.850 176.174 175.328 -0.007 0.000 1.085 199 H CA 0.544 56.588 56.048 -0.008 0.000 1.253 199 H CB 1.698 31.463 29.762 0.005 0.000 1.757 199 H HN 1.578 nan 8.280 nan 0.000 0.523 200 G N 4.540 113.067 108.800 -0.457 0.000 2.660 200 G HA2 -0.387 3.573 3.960 0.000 0.000 0.321 200 G HA3 -0.387 3.573 3.960 0.000 0.000 0.321 200 G C 0.557 175.393 174.900 -0.106 0.000 1.246 200 G CA 0.904 45.848 45.100 -0.259 0.000 1.000 200 G HN 0.652 nan 8.290 nan 0.000 0.550 201 K N 1.441 121.808 120.400 -0.054 0.000 2.387 201 K HA 0.265 4.585 4.320 0.000 0.000 0.198 201 K C 0.882 177.473 176.600 -0.014 0.000 1.022 201 K CA 0.773 57.042 56.287 -0.030 0.000 1.128 201 K CB 0.540 33.027 32.500 -0.021 0.000 0.853 201 K HN 0.729 nan 8.250 nan 0.000 0.523 202 T N -1.223 113.331 114.554 0.001 0.000 2.902 202 T HA 0.633 4.984 4.350 0.000 0.000 0.283 202 T C -0.058 174.637 174.700 -0.008 0.000 1.009 202 T CA -0.771 61.333 62.100 0.007 0.000 1.051 202 T CB 1.460 70.348 68.868 0.034 0.000 0.999 202 T HN -0.057 nan 8.240 nan 0.000 0.474 203 I N 1.852 122.402 120.570 -0.033 0.000 2.533 203 I HA 0.391 4.562 4.170 0.000 0.000 0.290 203 I C -0.783 175.276 176.117 -0.096 0.000 1.056 203 I CA -1.403 59.858 61.300 -0.064 0.000 1.057 203 I CB 2.533 40.493 38.000 -0.067 0.000 1.240 203 I HN 0.434 nan 8.210 nan 0.000 0.423 204 V N 6.829 126.656 119.914 -0.145 0.000 2.364 204 V HA 0.241 4.361 4.120 0.000 0.000 0.272 204 V C 0.128 176.142 176.094 -0.134 0.000 1.036 204 V CA -0.650 61.553 62.300 -0.161 0.000 0.880 204 V CB 1.392 33.042 31.823 -0.288 0.000 0.991 204 V HN 0.386 nan 8.190 nan 0.000 0.460 205 V N 6.359 126.239 119.914 -0.057 0.000 2.385 205 V HA 0.287 4.407 4.120 0.000 0.000 0.269 205 V C -0.048 176.114 176.094 0.113 0.000 1.043 205 V CA -0.522 61.748 62.300 -0.050 0.000 0.906 205 V CB 0.154 31.960 31.823 -0.028 0.000 0.995 205 V HN 0.665 nan 8.190 nan 0.000 0.467 206 Y N 2.870 123.161 120.300 -0.015 0.000 2.397 206 Y HA 0.420 4.970 4.550 0.000 0.000 0.335 206 Y C 1.662 177.563 175.900 0.001 0.000 1.213 206 Y CA 0.143 58.243 58.100 -0.001 0.000 1.391 206 Y CB 1.073 39.533 38.460 -0.000 0.000 1.293 206 Y HN 0.844 nan 8.280 nan 0.000 0.557 207 G N 0.867 109.765 108.800 0.163 0.000 2.253 207 G HA2 -0.335 3.625 3.960 0.000 0.000 0.251 207 G HA3 -0.335 3.625 3.960 0.000 0.000 0.251 207 G C 0.267 175.202 174.900 0.059 0.000 0.998 207 G CA 0.343 45.492 45.100 0.082 0.000 0.621 207 G HN 0.796 nan 8.290 nan 0.000 0.524 208 T N 0.000 114.596 114.554 0.070 0.000 3.816 208 T HA 0.000 4.350 4.350 0.000 0.000 0.228 208 T CA 0.000 62.129 62.100 0.048 0.000 1.349 208 T CB 0.000 68.894 68.868 0.043 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658