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 3flk_1_B DATA FIRST_RESID 5 DATA SEQUENCE SFRIAAIPGD GIGLEVLPEG IRVLEAAALK HGLALEFDTF EWASCDYYLQ DATA SEQUENCE HGKXXPDDWA EQLKQYDAIY FGAVGWPDKV PDHISLWGSL LKFRREFDQY DATA SEQUENCE VNIRPVRLFP GVPCALANRK VGDIDFVVVR ENTEGEYSSL GGIXFENTEN DATA SEQUENCE EIVIQESIFT RRGVDRILKY AFDLAEKRER KHVTSATKSN GXAISXPYWD DATA SEQUENCE KRTEAXAAHY PHVSWDKQHI DILCARFVLQ PERFDVVVXA SNLFGDILSD DATA SEQUENCE LGPACAGTIG IAPSANLNPE RNFPSLFEPV HGSAPDIFGK NIANPIAXIW DATA SEQUENCE SGALXLEFLG QGDERYQRAH DDXLNAIERV IADGSVTPDX GGTLSTQQVG DATA SEQUENCE AAISDTLARL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.429 174.600 -0.286 0.000 1.055 5 S CA 0.000 58.074 58.200 -0.211 0.000 1.107 5 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 6 F N 3.851 123.778 119.950 -0.039 0.000 2.427 6 F HA 0.497 5.024 4.527 -0.000 0.000 0.352 6 F C 1.330 177.077 175.800 -0.087 0.000 1.100 6 F CA -0.201 57.755 58.000 -0.073 0.000 1.191 6 F CB 0.806 39.750 39.000 -0.093 0.000 1.128 6 F HN 0.362 nan 8.300 nan 0.000 0.533 7 R N 4.283 124.860 120.500 0.129 0.000 2.255 7 R HA 0.496 4.836 4.340 -0.000 0.000 0.326 7 R C -1.060 175.403 176.300 0.272 0.000 0.986 7 R CA -0.665 55.513 56.100 0.129 0.000 0.847 7 R CB 1.091 31.396 30.300 0.009 0.000 1.111 7 R HN 0.398 nan 8.270 nan 0.000 0.452 8 I N 2.459 123.113 120.570 0.140 0.000 2.362 8 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 8 I C 0.372 176.588 176.117 0.164 0.000 0.994 8 I CA -0.955 60.398 61.300 0.088 0.000 1.158 8 I CB 1.481 39.318 38.000 -0.271 0.000 1.315 8 I HN 0.625 nan 8.210 nan 0.000 0.451 9 A N 5.799 128.649 122.820 0.049 0.000 2.343 9 A HA 0.683 5.002 4.320 -0.000 0.000 0.305 9 A C 0.457 178.132 177.584 0.152 0.000 1.308 9 A CA -0.454 51.526 52.037 -0.096 0.000 0.949 9 A CB 0.011 18.789 19.000 -0.371 0.000 1.148 9 A HN 0.825 nan 8.150 nan 0.000 0.545 10 A N 3.549 126.493 122.820 0.208 0.000 2.309 10 A HA 0.633 4.953 4.320 -0.000 0.000 0.290 10 A C -0.183 177.454 177.584 0.089 0.000 1.206 10 A CA -0.209 51.961 52.037 0.222 0.000 0.850 10 A CB -0.251 18.895 19.000 0.243 0.000 1.118 10 A HN 0.771 nan 8.150 nan 0.000 0.523 11 I N 5.572 126.174 120.570 0.052 0.000 2.563 11 I HA 0.251 4.421 4.170 -0.000 0.000 0.276 11 I C -1.703 174.307 176.117 -0.178 0.000 1.074 11 I CA -1.692 59.598 61.300 -0.017 0.000 1.124 11 I CB 2.186 40.255 38.000 0.115 0.000 1.225 11 I HN 0.485 nan 8.210 nan 0.000 0.482 12 P HA -0.083 nan 4.420 nan 0.000 0.218 12 P C 1.090 178.164 177.300 -0.377 0.000 1.149 12 P CA 1.573 64.506 63.100 -0.279 0.000 0.817 12 P CB 0.669 32.268 31.700 -0.169 0.000 0.785 13 G N 0.638 109.272 108.800 -0.276 0.000 2.536 13 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.280 13 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.280 13 G C -0.657 174.128 174.900 -0.193 0.000 1.152 13 G CA 0.388 45.357 45.100 -0.218 0.000 0.970 13 G HN 0.297 nan 8.290 nan 0.000 0.549 14 D N 1.325 121.609 120.400 -0.193 0.000 2.392 14 D HA 0.555 5.195 4.640 -0.000 0.000 0.246 14 D C 1.208 177.332 176.300 -0.293 0.000 1.013 14 D CA 1.011 54.874 54.000 -0.228 0.000 0.993 14 D CB 0.801 41.561 40.800 -0.067 0.000 1.219 14 D HN 1.657 nan 8.370 nan 0.000 0.538 15 G N 0.866 109.322 108.800 -0.573 0.000 2.634 15 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.309 15 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.309 15 G C 1.194 175.835 174.900 -0.432 0.000 1.265 15 G CA 0.753 45.441 45.100 -0.687 0.000 0.998 15 G HN 0.719 nan 8.290 nan 0.000 0.551 16 I N -0.153 120.427 120.570 0.016 0.000 2.916 16 I HA 0.233 4.403 4.170 -0.000 0.000 0.267 16 I C 2.394 178.548 176.117 0.062 0.000 1.263 16 I CA 1.821 63.218 61.300 0.161 0.000 1.471 16 I CB -0.809 37.265 38.000 0.123 0.000 1.089 16 I HN 0.640 nan 8.210 nan 0.000 0.468 17 G N 2.318 111.097 108.800 -0.035 0.000 2.469 17 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.220 17 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.220 17 G C 1.600 176.434 174.900 -0.111 0.000 1.136 17 G CA 1.021 46.049 45.100 -0.121 0.000 0.759 17 G HN 0.496 nan 8.290 nan 0.000 0.562 18 L N -0.183 120.994 121.223 -0.078 0.000 2.291 18 L HA 0.063 4.403 4.340 -0.000 0.000 0.214 18 L C 2.721 179.620 176.870 0.048 0.000 1.120 18 L CA 0.825 55.653 54.840 -0.020 0.000 0.799 18 L CB -0.165 41.901 42.059 0.012 0.000 0.925 18 L HN 0.271 nan 8.230 nan 0.000 0.446 19 E N -0.306 119.951 120.200 0.095 0.000 2.102 19 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 19 E C 2.196 178.816 176.600 0.033 0.000 0.971 19 E CA 1.287 57.736 56.400 0.082 0.000 0.821 19 E CB 0.126 29.898 29.700 0.120 0.000 0.777 19 E HN 0.436 nan 8.360 nan 0.000 0.460 20 V N -0.524 119.406 119.914 0.026 0.000 2.725 20 V HA -0.050 4.070 4.120 -0.000 0.000 0.247 20 V C 2.251 178.332 176.094 -0.020 0.000 1.058 20 V CA 0.576 62.889 62.300 0.020 0.000 1.080 20 V CB -0.410 31.454 31.823 0.068 0.000 0.713 20 V HN 0.081 nan 8.190 nan 0.000 0.465 21 L N 1.282 122.461 121.223 -0.074 0.000 2.012 21 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 21 L C 0.064 176.906 176.870 -0.045 0.000 1.073 21 L CA 2.617 57.384 54.840 -0.121 0.000 0.748 21 L CB -1.430 40.527 42.059 -0.170 0.000 0.891 21 L HN 0.286 nan 8.230 nan 0.000 0.431 22 P HA -0.143 nan 4.420 nan 0.000 0.218 22 P C 1.179 178.460 177.300 -0.032 0.000 1.148 22 P CA 1.203 64.275 63.100 -0.047 0.000 0.822 22 P CB -0.057 31.621 31.700 -0.036 0.000 0.784 23 E N -0.618 119.577 120.200 -0.008 0.000 2.106 23 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 23 E C 2.301 178.921 176.600 0.034 0.000 0.984 23 E CA 1.446 57.850 56.400 0.007 0.000 0.806 23 E CB -1.359 28.351 29.700 0.016 0.000 0.750 23 E HN 0.250 nan 8.360 nan 0.000 0.458 24 G N 1.487 110.336 108.800 0.082 0.000 2.421 24 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 24 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 24 G C 1.784 176.764 174.900 0.134 0.000 1.171 24 G CA 0.714 45.940 45.100 0.209 0.000 0.775 24 G HN 0.207 nan 8.290 nan 0.000 0.543 25 I N 0.178 120.766 120.570 0.029 0.000 2.208 25 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 25 I C 2.830 178.818 176.117 -0.214 0.000 1.097 25 I CA 1.235 62.350 61.300 -0.308 0.000 1.363 25 I CB -0.250 37.452 38.000 -0.497 0.000 1.051 25 I HN 0.118 nan 8.210 nan 0.000 0.413 26 R N 0.836 121.272 120.500 -0.107 0.000 2.096 26 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 26 R C 2.264 178.545 176.300 -0.032 0.000 1.139 26 R CA 1.970 58.033 56.100 -0.062 0.000 0.952 26 R CB -0.216 30.061 30.300 -0.038 0.000 0.854 26 R HN 0.190 nan 8.270 nan 0.000 0.436 27 V N 1.235 121.142 119.914 -0.012 0.000 2.427 27 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 27 V C 2.379 178.481 176.094 0.014 0.000 1.051 27 V CA 1.496 63.798 62.300 0.003 0.000 1.048 27 V CB -0.388 31.443 31.823 0.014 0.000 0.666 27 V HN 0.331 nan 8.190 nan 0.000 0.456 28 L N -0.257 120.974 121.223 0.014 0.000 2.083 28 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 28 L C 2.573 179.498 176.870 0.091 0.000 1.083 28 L CA 1.695 56.568 54.840 0.055 0.000 0.752 28 L CB -0.540 41.575 42.059 0.092 0.000 0.899 28 L HN 0.386 nan 8.230 nan 0.000 0.433 29 E N -0.186 120.049 120.200 0.058 0.000 2.150 29 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 29 E C 2.279 178.907 176.600 0.048 0.000 0.985 29 E CA 0.943 57.390 56.400 0.077 0.000 0.814 29 E CB -0.080 29.642 29.700 0.035 0.000 0.752 29 E HN 0.497 nan 8.360 nan 0.000 0.466 30 A N 1.315 124.150 122.820 0.026 0.000 1.929 30 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 30 A C 2.347 179.950 177.584 0.031 0.000 1.176 30 A CA 1.424 53.471 52.037 0.016 0.000 0.628 30 A CB -0.441 18.562 19.000 0.004 0.000 0.816 30 A HN 0.280 nan 8.150 nan 0.000 0.444 31 A N -0.099 122.753 122.820 0.054 0.000 1.930 31 A HA 0.218 4.538 4.320 -0.000 0.000 0.217 31 A C 2.464 180.110 177.584 0.103 0.000 1.175 31 A CA 1.842 53.943 52.037 0.106 0.000 0.627 31 A CB -0.901 18.141 19.000 0.069 0.000 0.815 31 A HN 0.974 nan 8.150 nan 0.000 0.443 32 A N -0.435 122.420 122.820 0.058 0.000 1.902 32 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 32 A C 2.130 179.727 177.584 0.021 0.000 1.181 32 A CA 1.723 53.780 52.037 0.034 0.000 0.623 32 A CB -0.593 18.452 19.000 0.075 0.000 0.818 32 A HN 0.645 nan 8.150 nan 0.000 0.443 33 L N -0.155 121.079 121.223 0.020 0.000 2.056 33 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 33 L C 2.308 179.153 176.870 -0.042 0.000 1.078 33 L CA 2.618 57.456 54.840 -0.005 0.000 0.749 33 L CB -0.476 41.581 42.059 -0.004 0.000 0.901 33 L HN 0.452 nan 8.230 nan 0.000 0.433 34 K N -1.800 118.560 120.400 -0.066 0.000 2.097 34 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 34 K C 1.416 177.816 176.600 -0.333 0.000 1.050 34 K CA 1.460 57.624 56.287 -0.205 0.000 0.938 34 K CB -0.098 32.252 32.500 -0.251 0.000 0.718 34 K HN 0.523 nan 8.250 nan 0.000 0.442 35 H N -1.342 117.686 119.070 -0.070 0.000 2.594 35 H HA 0.167 4.723 4.556 -0.000 0.000 0.279 35 H C 0.335 175.598 175.328 -0.108 0.000 1.042 35 H CA 0.513 56.506 56.048 -0.092 0.000 1.177 35 H CB 0.985 30.670 29.762 -0.129 0.000 1.524 35 H HN 0.467 nan 8.280 nan 0.000 0.537 36 G N 2.039 110.833 108.800 -0.010 0.000 2.338 36 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.296 36 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.296 36 G C 0.035 174.911 174.900 -0.041 0.000 1.040 36 G CA 0.086 45.175 45.100 -0.018 0.000 1.004 36 G HN 0.266 nan 8.290 nan 0.000 0.509 37 L N -0.479 120.697 121.223 -0.078 0.000 2.379 37 L HA 0.712 5.052 4.340 -0.000 0.000 0.269 37 L C 0.856 177.748 176.870 0.036 0.000 1.084 37 L CA -0.481 54.281 54.840 -0.132 0.000 0.802 37 L CB 1.755 43.625 42.059 -0.315 0.000 1.175 37 L HN 0.341 nan 8.230 nan 0.000 0.448 38 A N 4.498 127.410 122.820 0.154 0.000 2.412 38 A HA 0.705 5.025 4.320 -0.000 0.000 0.334 38 A C -0.640 177.045 177.584 0.169 0.000 1.419 38 A CA -0.346 51.770 52.037 0.132 0.000 0.930 38 A CB -0.040 19.014 19.000 0.089 0.000 1.149 38 A HN 0.603 nan 8.150 nan 0.000 0.515 39 L N 1.730 123.010 121.223 0.095 0.000 2.362 39 L HA 0.559 4.899 4.340 -0.000 0.000 0.275 39 L C -0.031 176.789 176.870 -0.083 0.000 0.998 39 L CA -0.328 54.499 54.840 -0.022 0.000 0.820 39 L CB 2.217 44.234 42.059 -0.070 0.000 1.270 39 L HN 0.742 nan 8.230 nan 0.000 0.415 40 E N 2.798 122.893 120.200 -0.175 0.000 2.191 40 E HA 0.468 4.817 4.350 -0.000 0.000 0.263 40 E C -1.666 174.833 176.600 -0.167 0.000 0.881 40 E CA -0.634 55.724 56.400 -0.071 0.000 0.757 40 E CB 1.382 31.088 29.700 0.010 0.000 1.147 40 E HN 0.313 nan 8.360 nan 0.000 0.414 41 F N 2.661 122.673 119.950 0.103 0.000 2.415 41 F HA 0.331 4.858 4.527 -0.000 0.000 0.348 41 F C 0.084 175.922 175.800 0.064 0.000 1.119 41 F CA -0.622 57.436 58.000 0.095 0.000 1.069 41 F CB 1.297 40.335 39.000 0.063 0.000 1.124 41 F HN 0.251 nan 8.300 nan 0.000 0.472 42 D N 1.821 122.342 120.400 0.202 0.000 2.492 42 D HA 0.263 4.903 4.640 -0.000 0.000 0.248 42 D C -0.537 175.611 176.300 -0.253 0.000 1.101 42 D CA -0.343 53.637 54.000 -0.033 0.000 0.840 42 D CB 1.981 42.785 40.800 0.006 0.000 1.209 42 D HN 0.344 nan 8.370 nan 0.000 0.524 43 T N 2.150 116.524 114.554 -0.299 0.000 2.806 43 T HA 0.428 4.778 4.350 -0.000 0.000 0.290 43 T C -0.114 174.247 174.700 -0.564 0.000 0.966 43 T CA -0.278 61.650 62.100 -0.287 0.000 1.060 43 T CB 0.312 69.100 68.868 -0.134 0.000 0.927 43 T HN 0.071 nan 8.240 nan 0.000 0.485 44 F N 1.180 120.959 119.950 -0.284 0.000 2.458 44 F HA 0.359 4.886 4.527 -0.000 0.000 0.336 44 F C 1.448 176.959 175.800 -0.482 0.000 1.114 44 F CA -0.888 56.798 58.000 -0.524 0.000 0.987 44 F CB 1.642 39.983 39.000 -1.098 0.000 1.130 44 F HN 0.633 nan 8.300 nan 0.000 0.458 45 E N 2.888 122.991 120.200 -0.162 0.000 2.442 45 E HA -0.030 4.320 4.350 -0.000 0.000 0.195 45 E C 0.289 176.920 176.600 0.051 0.000 1.030 45 E CA 0.094 56.489 56.400 -0.009 0.000 0.869 45 E CB 0.292 30.072 29.700 0.134 0.000 0.857 45 E HN 0.533 nan 8.360 nan 0.000 0.505 46 W N 0.165 121.464 121.300 -0.003 0.000 1.870 46 W HA 0.510 5.170 4.660 -0.000 0.000 0.428 46 W C 0.661 177.122 176.519 -0.097 0.000 1.853 46 W CA -0.322 56.826 57.345 -0.328 0.000 2.054 46 W CB -0.345 28.519 29.460 -0.993 0.000 1.431 46 W HN -0.061 nan 8.180 nan 0.000 0.739 47 A N 1.172 124.164 122.820 0.287 0.000 2.739 47 A HA -0.095 4.225 4.320 -0.000 0.000 0.296 47 A C 0.151 177.832 177.584 0.162 0.000 1.488 47 A CA 1.256 53.420 52.037 0.212 0.000 0.746 47 A CB -2.227 16.982 19.000 0.348 0.000 1.047 47 A HN 1.401 nan 8.150 nan 0.000 0.477 48 S N -2.774 113.024 115.700 0.165 0.000 2.579 48 S HA 0.603 5.073 4.470 -0.000 0.000 0.272 48 S C 0.749 175.456 174.600 0.177 0.000 1.141 48 S CA -0.162 58.112 58.200 0.122 0.000 0.843 48 S CB 1.374 64.624 63.200 0.084 0.000 1.122 48 S HN 0.948 nan 8.310 nan 0.000 0.468 49 C N 0.878 120.236 119.300 0.096 0.000 2.446 49 C HA 0.045 4.505 4.460 -0.000 0.000 0.279 49 C C 2.179 177.259 174.990 0.150 0.000 1.366 49 C CA 0.734 59.827 59.018 0.124 0.000 1.763 49 C CB -1.354 26.436 27.740 0.084 0.000 1.929 49 C HN 0.936 nan 8.230 nan 0.000 0.509 50 D N -0.205 120.237 120.400 0.071 0.000 2.123 50 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 50 D C 1.692 178.083 176.300 0.153 0.000 0.992 50 D CA 1.315 55.353 54.000 0.062 0.000 0.833 50 D CB -0.441 40.365 40.800 0.009 0.000 0.954 50 D HN 0.627 nan 8.370 nan 0.000 0.455 51 Y N -0.285 120.104 120.300 0.148 0.000 2.224 51 Y HA -0.284 4.266 4.550 -0.000 0.000 0.289 51 Y C 2.285 178.333 175.900 0.247 0.000 1.146 51 Y CA 1.400 59.655 58.100 0.258 0.000 1.182 51 Y CB -0.336 38.321 38.460 0.329 0.000 0.983 51 Y HN 0.001 nan 8.280 nan 0.000 0.524 52 Y N 0.073 120.526 120.300 0.255 0.000 2.181 52 Y HA -0.249 4.301 4.550 -0.000 0.000 0.288 52 Y C 1.968 177.883 175.900 0.026 0.000 1.146 52 Y CA 1.851 60.037 58.100 0.144 0.000 1.164 52 Y CB -0.414 38.113 38.460 0.112 0.000 0.982 52 Y HN 0.100 nan 8.280 nan 0.000 0.515 53 L N -0.034 121.266 121.223 0.127 0.000 2.201 53 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 53 L C 2.540 179.315 176.870 -0.158 0.000 1.105 53 L CA 1.523 56.366 54.840 0.004 0.000 0.775 53 L CB -0.448 41.641 42.059 0.050 0.000 0.913 53 L HN 0.331 nan 8.230 nan 0.000 0.440 54 Q N -1.047 118.594 119.800 -0.265 0.000 2.163 54 Q HA -0.105 4.235 4.340 -0.000 0.000 0.198 54 Q C 1.677 177.266 176.000 -0.684 0.000 0.954 54 Q CA 0.891 56.381 55.803 -0.522 0.000 0.851 54 Q CB 0.375 28.674 28.738 -0.732 0.000 0.928 54 Q HN 0.588 nan 8.270 nan 0.000 0.459 55 H N -2.554 116.323 119.070 -0.322 0.000 3.046 55 H HA 0.258 4.814 4.556 -0.000 0.000 0.262 55 H C 0.964 176.122 175.328 -0.284 0.000 1.044 55 H CA 0.792 56.653 56.048 -0.312 0.000 1.209 55 H CB 1.597 31.092 29.762 -0.444 0.000 1.507 55 H HN 0.446 nan 8.280 nan 0.000 0.507 56 G N 1.974 110.557 108.800 -0.361 0.000 2.159 56 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.256 56 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.256 56 G C 0.344 174.924 174.900 -0.533 0.000 0.977 56 G CA 0.776 45.529 45.100 -0.577 0.000 0.652 56 G HN 0.562 nan 8.290 nan 0.000 0.531 61 D N 0.229 120.614 120.400 -0.024 0.000 2.218 61 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 61 D C 0.882 177.147 176.300 -0.059 0.000 0.976 61 D CA 1.601 55.611 54.000 0.017 0.000 0.853 61 D CB -0.026 40.770 40.800 -0.007 0.000 0.939 61 D HN 0.593 nan 8.370 nan 0.000 0.481 62 D N 0.049 120.381 120.400 -0.113 0.000 2.395 62 D HA -0.068 4.572 4.640 -0.000 0.000 0.226 62 D C 1.858 178.026 176.300 -0.219 0.000 1.146 62 D CA -0.442 53.456 54.000 -0.170 0.000 0.830 62 D CB -1.074 39.673 40.800 -0.089 0.000 0.958 62 D HN 0.442 nan 8.370 nan 0.000 0.501 63 W N 0.981 122.113 121.300 -0.280 0.000 2.321 63 W HA -0.185 4.475 4.660 -0.000 0.000 0.306 63 W C 1.362 177.873 176.519 -0.014 0.000 1.217 63 W CA 1.341 58.476 57.345 -0.349 0.000 1.257 63 W CB -1.185 27.992 29.460 -0.472 0.000 1.145 63 W HN 0.098 nan 8.180 nan 0.000 0.509 64 A N 1.368 123.603 122.820 -0.975 0.000 1.873 64 A HA -0.249 4.071 4.320 -0.000 0.000 0.215 64 A C 2.109 179.641 177.584 -0.087 0.000 1.186 64 A CA 2.055 53.653 52.037 -0.733 0.000 0.616 64 A CB -1.149 17.151 19.000 -1.167 0.000 0.823 64 A HN 0.475 nan 8.150 nan 0.000 0.442 65 E N -0.372 119.744 120.200 -0.140 0.000 2.118 65 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 65 E C 2.199 178.853 176.600 0.091 0.000 0.992 65 E CA 1.402 57.797 56.400 -0.008 0.000 0.804 65 E CB -0.131 29.546 29.700 -0.039 0.000 0.741 65 E HN 0.753 nan 8.360 nan 0.000 0.458 66 Q N -0.172 119.700 119.800 0.120 0.000 2.079 66 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 66 Q C 2.332 178.552 176.000 0.366 0.000 0.974 66 Q CA 1.067 57.017 55.803 0.245 0.000 0.840 66 Q CB 0.057 28.941 28.738 0.242 0.000 0.898 66 Q HN 0.380 nan 8.270 nan 0.000 0.430 67 L N 0.221 121.658 121.223 0.357 0.000 2.341 67 L HA -0.054 4.286 4.340 -0.000 0.000 0.214 67 L C 1.983 179.059 176.870 0.343 0.000 1.115 67 L CA 0.540 55.628 54.840 0.413 0.000 0.820 67 L CB -0.101 42.258 42.059 0.499 0.000 0.944 67 L HN 0.083 nan 8.230 nan 0.000 0.452 68 K N -0.025 120.522 120.400 0.244 0.000 2.442 68 K HA -0.123 4.197 4.320 -0.000 0.000 0.198 68 K C 1.596 178.238 176.600 0.070 0.000 1.042 68 K CA 0.600 56.937 56.287 0.083 0.000 0.958 68 K CB 0.140 32.697 32.500 0.095 0.000 0.766 68 K HN 0.277 nan 8.250 nan 0.000 0.474 69 Q N -0.665 119.209 119.800 0.123 0.000 2.444 69 Q HA 0.030 4.370 4.340 -0.000 0.000 0.206 69 Q C -0.217 175.673 176.000 -0.184 0.000 0.948 69 Q CA 0.708 56.489 55.803 -0.037 0.000 0.946 69 Q CB 0.109 28.800 28.738 -0.077 0.000 1.027 69 Q HN 0.305 nan 8.270 nan 0.000 0.513 70 Y N -0.218 120.128 120.300 0.076 0.000 2.528 70 Y HA 0.200 4.750 4.550 -0.000 0.000 0.335 70 Y C 1.195 177.133 175.900 0.062 0.000 1.093 70 Y CA -0.875 57.279 58.100 0.089 0.000 1.134 70 Y CB 1.309 39.853 38.460 0.139 0.000 1.253 70 Y HN -0.127 nan 8.280 nan 0.000 0.478 71 D N 0.870 121.419 120.400 0.247 0.000 2.213 71 D HA 0.196 4.836 4.640 -0.000 0.000 0.205 71 D C 0.070 176.493 176.300 0.205 0.000 0.961 71 D CA 0.884 55.009 54.000 0.209 0.000 0.853 71 D CB 0.453 41.443 40.800 0.316 0.000 0.967 71 D HN 0.490 nan 8.370 nan 0.000 0.496 72 A N -0.012 122.941 122.820 0.222 0.000 2.612 72 A HA 0.608 4.928 4.320 -0.000 0.000 0.293 72 A C -1.462 176.256 177.584 0.224 0.000 1.075 72 A CA -0.634 51.549 52.037 0.243 0.000 0.680 72 A CB 1.128 20.284 19.000 0.259 0.000 1.279 72 A HN -0.008 nan 8.150 nan 0.000 0.411 73 I N 1.303 122.011 120.570 0.231 0.000 2.339 73 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 73 I C -1.233 175.094 176.117 0.351 0.000 0.994 73 I CA -0.455 60.946 61.300 0.169 0.000 1.191 73 I CB 1.392 39.361 38.000 -0.051 0.000 1.343 73 I HN 0.638 nan 8.210 nan 0.000 0.458 74 Y N 7.818 128.233 120.300 0.193 0.000 2.504 74 Y HA 0.423 4.973 4.550 -0.000 0.000 0.339 74 Y C -1.188 174.841 175.900 0.215 0.000 0.974 74 Y CA -1.309 56.931 58.100 0.233 0.000 1.232 74 Y CB 0.645 39.253 38.460 0.246 0.000 1.108 74 Y HN 0.394 nan 8.280 nan 0.000 0.509 75 F N 4.517 124.423 119.950 -0.073 0.000 2.469 75 F HA 0.640 5.167 4.527 -0.000 0.000 0.332 75 F C 0.726 176.411 175.800 -0.191 0.000 1.103 75 F CA -0.361 57.575 58.000 -0.106 0.000 0.979 75 F CB 1.607 40.590 39.000 -0.028 0.000 1.137 75 F HN 0.529 nan 8.300 nan 0.000 0.463 76 G N 3.097 111.358 108.800 -0.898 0.000 2.583 76 G HA2 0.495 4.455 3.960 -0.000 0.000 0.215 76 G HA3 0.495 4.455 3.960 -0.000 0.000 0.215 76 G C -0.663 173.798 174.900 -0.732 0.000 1.481 76 G CA 0.456 45.150 45.100 -0.678 0.000 0.948 76 G HN 1.085 nan 8.290 nan 0.000 0.511 77 A N -2.213 120.123 122.820 -0.807 0.000 2.608 77 A HA 0.599 4.919 4.320 -0.000 0.000 0.292 77 A C -1.791 175.656 177.584 -0.228 0.000 1.066 77 A CA -0.225 51.595 52.037 -0.361 0.000 0.676 77 A CB 1.531 20.475 19.000 -0.093 0.000 1.277 77 A HN 1.378 nan 8.150 nan 0.000 0.413 78 V N 0.524 120.476 119.914 0.064 0.000 2.588 78 V HA 0.926 5.046 4.120 -0.000 0.000 0.304 78 V C -0.038 176.091 176.094 0.058 0.000 1.042 78 V CA 0.940 63.298 62.300 0.096 0.000 0.877 78 V CB 1.604 33.559 31.823 0.221 0.000 0.996 78 V HN 2.620 nan 8.190 nan 0.000 0.425 79 G N 5.482 114.322 108.800 0.066 0.000 2.326 79 G HA2 0.192 4.152 3.960 -0.000 0.000 0.299 79 G HA3 0.192 4.152 3.960 -0.000 0.000 0.299 79 G C -1.585 173.438 174.900 0.204 0.000 1.643 79 G CA -0.358 44.785 45.100 0.071 0.000 0.916 79 G HN 1.183 nan 8.290 nan 0.000 0.700 80 W N 5.969 127.218 121.300 -0.085 0.000 2.183 80 W HA 0.325 4.985 4.660 -0.000 0.000 0.289 80 W C -2.210 174.275 176.519 -0.057 0.000 1.029 80 W CA -1.849 55.453 57.345 -0.071 0.000 1.264 80 W CB 2.049 31.466 29.460 -0.072 0.000 1.232 80 W HN 0.510 nan 8.180 nan 0.000 0.311 81 P HA -0.193 nan 4.420 nan 0.000 0.225 81 P C 1.009 178.228 177.300 -0.134 0.000 1.148 81 P CA 1.510 64.523 63.100 -0.144 0.000 0.779 81 P CB 0.264 31.868 31.700 -0.159 0.000 0.780 82 D N -0.114 120.145 120.400 -0.235 0.000 2.178 82 D HA -0.132 4.508 4.640 -0.000 0.000 0.202 82 D C 1.699 178.041 176.300 0.071 0.000 0.974 82 D CA 1.228 55.170 54.000 -0.095 0.000 0.841 82 D CB 0.123 40.843 40.800 -0.132 0.000 0.953 82 D HN -0.019 nan 8.370 nan 0.000 0.478 83 K N -0.928 119.577 120.400 0.175 0.000 2.424 83 K HA 0.235 4.555 4.320 -0.000 0.000 0.198 83 K C -0.353 176.313 176.600 0.111 0.000 1.190 83 K CA 0.150 56.550 56.287 0.188 0.000 0.935 83 K CB 2.000 34.668 32.500 0.280 0.000 1.087 83 K HN -0.017 nan 8.250 nan 0.000 0.524 84 V N 3.592 123.541 119.914 0.058 0.000 2.623 84 V HA 0.282 4.402 4.120 -0.000 0.000 0.304 84 V C -2.678 173.342 176.094 -0.123 0.000 1.054 84 V CA -2.242 60.005 62.300 -0.087 0.000 0.882 84 V CB 2.089 33.780 31.823 -0.221 0.000 1.002 84 V HN -0.060 nan 8.190 nan 0.000 0.424 85 P HA 0.083 nan 4.420 nan 0.000 0.265 85 P C 0.207 177.386 177.300 -0.201 0.000 1.187 85 P CA 0.169 63.172 63.100 -0.162 0.000 0.766 85 P CB 0.656 32.203 31.700 -0.255 0.000 0.820 86 D N 0.911 121.271 120.400 -0.067 0.000 2.144 86 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 86 D C 1.723 178.015 176.300 -0.013 0.000 0.984 86 D CA 1.441 55.416 54.000 -0.040 0.000 0.834 86 D CB -0.453 40.347 40.800 -0.000 0.000 0.955 86 D HN 0.621 nan 8.370 nan 0.000 0.465 87 H N 0.076 119.148 119.070 0.004 0.000 2.423 87 H HA 0.020 4.576 4.556 -0.000 0.000 0.297 87 H C 2.302 177.699 175.328 0.116 0.000 1.075 87 H CA 0.567 56.679 56.048 0.107 0.000 1.342 87 H CB -0.623 29.157 29.762 0.030 0.000 1.395 87 H HN 0.177 nan 8.280 nan 0.000 0.530 88 I N 1.900 122.135 120.570 -0.558 0.000 2.202 88 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 88 I C 2.846 178.819 176.117 -0.240 0.000 1.091 88 I CA 1.468 62.534 61.300 -0.391 0.000 1.368 88 I CB -0.234 37.450 38.000 -0.526 0.000 1.058 88 I HN 0.350 nan 8.210 nan 0.000 0.410 89 S N 1.016 116.560 115.700 -0.259 0.000 2.368 89 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 89 S C 1.981 176.494 174.600 -0.145 0.000 1.029 89 S CA 0.855 58.937 58.200 -0.197 0.000 0.988 89 S CB -0.821 62.289 63.200 -0.150 0.000 0.838 89 S HN 0.306 nan 8.310 nan 0.000 0.462 90 L N 0.086 121.234 121.223 -0.126 0.000 2.027 90 L HA 0.217 4.557 4.340 -0.000 0.000 0.206 90 L C 2.240 178.926 176.870 -0.306 0.000 1.074 90 L CA 1.485 56.194 54.840 -0.217 0.000 0.745 90 L CB -0.710 41.197 42.059 -0.253 0.000 0.898 90 L HN 0.374 nan 8.230 nan 0.000 0.433 91 W N -0.671 120.503 121.300 -0.210 0.000 2.467 91 W HA 0.031 4.691 4.660 -0.000 0.000 0.275 91 W C 2.299 178.669 176.519 -0.248 0.000 1.239 91 W CA 1.032 58.254 57.345 -0.204 0.000 1.266 91 W CB -0.549 28.829 29.460 -0.135 0.000 1.112 91 W HN 0.250 nan 8.180 nan 0.000 0.576 92 G N -1.115 107.651 108.800 -0.057 0.000 2.920 92 G HA2 0.027 3.987 3.960 -0.000 0.000 0.208 92 G HA3 0.027 3.987 3.960 -0.000 0.000 0.208 92 G C 1.057 175.735 174.900 -0.370 0.000 1.159 92 G CA 1.084 46.095 45.100 -0.147 0.000 0.784 92 G HN 0.271 nan 8.290 nan 0.000 0.535 93 S N -0.621 114.782 115.700 -0.496 0.000 4.163 93 S HA 0.189 4.659 4.470 -0.000 0.000 0.164 93 S C 1.699 175.572 174.600 -1.212 0.000 0.896 93 S CA 0.414 58.121 58.200 -0.822 0.000 1.125 93 S CB -0.316 62.608 63.200 -0.460 0.000 1.698 93 S HN 0.086 nan 8.310 nan 0.000 0.817 94 L N 1.524 122.235 121.223 -0.854 0.000 2.042 94 L HA 0.131 4.471 4.340 -0.000 0.000 0.210 94 L C 2.159 178.663 176.870 -0.610 0.000 1.076 94 L CA 1.705 56.086 54.840 -0.765 0.000 0.749 94 L CB -1.055 40.690 42.059 -0.523 0.000 0.893 94 L HN 0.453 nan 8.230 nan 0.000 0.432 95 L N -0.552 120.314 121.223 -0.595 0.000 2.201 95 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 95 L C 2.444 179.055 176.870 -0.431 0.000 1.105 95 L CA 1.524 56.030 54.840 -0.557 0.000 0.775 95 L CB -0.914 40.622 42.059 -0.872 0.000 0.913 95 L HN 0.284 nan 8.230 nan 0.000 0.440 96 K N -1.514 118.574 120.400 -0.520 0.000 2.057 96 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 96 K C 2.082 178.455 176.600 -0.379 0.000 1.050 96 K CA 1.039 57.058 56.287 -0.446 0.000 0.935 96 K CB -0.228 31.870 32.500 -0.670 0.000 0.715 96 K HN 0.078 nan 8.250 nan 0.000 0.439 97 F N 1.558 121.180 119.950 -0.547 0.000 2.069 97 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 97 F C 2.336 177.984 175.800 -0.254 0.000 1.113 97 F CA 1.271 59.012 58.000 -0.433 0.000 1.214 97 F CB -0.886 37.887 39.000 -0.378 0.000 0.978 97 F HN -0.045 nan 8.300 nan 0.000 0.474 98 R N -0.197 120.270 120.500 -0.055 0.000 2.091 98 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 98 R C 2.298 178.562 176.300 -0.059 0.000 1.136 98 R CA 1.563 57.618 56.100 -0.075 0.000 0.959 98 R CB -0.257 29.953 30.300 -0.150 0.000 0.856 98 R HN 0.298 nan 8.270 nan 0.000 0.437 99 R N -0.124 120.320 120.500 -0.094 0.000 2.128 99 R HA 0.022 4.362 4.340 -0.000 0.000 0.211 99 R C 1.933 178.189 176.300 -0.073 0.000 1.067 99 R CA 0.702 56.764 56.100 -0.063 0.000 1.010 99 R CB 0.103 30.368 30.300 -0.058 0.000 0.922 99 R HN 0.253 nan 8.270 nan 0.000 0.457 100 E N -0.066 120.070 120.200 -0.106 0.000 2.216 100 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 100 E C 0.593 176.972 176.600 -0.368 0.000 0.988 100 E CA 0.647 56.938 56.400 -0.182 0.000 0.834 100 E CB 0.219 29.862 29.700 -0.095 0.000 0.772 100 E HN 0.163 nan 8.360 nan 0.000 0.479 101 F N 0.814 120.578 119.950 -0.310 0.000 2.692 101 F HA 0.101 4.628 4.527 -0.000 0.000 0.303 101 F C 0.285 175.895 175.800 -0.317 0.000 1.114 101 F CA -0.347 57.330 58.000 -0.540 0.000 1.361 101 F CB -0.417 38.536 39.000 -0.079 0.000 1.063 101 F HN -0.145 nan 8.300 nan 0.000 0.550 102 D N 1.503 121.875 120.400 -0.047 0.000 2.704 102 D HA -0.254 4.386 4.640 -0.000 0.000 0.232 102 D C 0.088 176.493 176.300 0.175 0.000 1.183 102 D CA 0.516 54.586 54.000 0.117 0.000 0.647 102 D CB -0.877 40.051 40.800 0.213 0.000 1.013 102 D HN 0.428 nan 8.370 nan 0.000 0.415 103 Q N 0.382 120.219 119.800 0.062 0.000 3.181 103 Q HA 0.113 4.453 4.340 -0.000 0.000 0.293 103 Q C 0.908 176.828 176.000 -0.132 0.000 1.406 103 Q CA -0.428 55.326 55.803 -0.082 0.000 1.026 103 Q CB -0.102 28.575 28.738 -0.102 0.000 1.630 103 Q HN 0.676 nan 8.270 nan 0.000 0.553 104 Y N -1.927 118.330 120.300 -0.071 0.000 2.509 104 Y HA 0.137 4.687 4.550 -0.000 0.000 0.293 104 Y C 0.332 176.160 175.900 -0.121 0.000 1.133 104 Y CA -0.251 57.806 58.100 -0.071 0.000 1.283 104 Y CB 0.264 38.712 38.460 -0.021 0.000 1.001 104 Y HN -0.024 nan 8.280 nan 0.000 0.555 105 V N 3.083 122.690 119.914 -0.512 0.000 2.350 105 V HA 0.187 4.307 4.120 -0.000 0.000 0.276 105 V C -0.577 175.285 176.094 -0.387 0.000 1.028 105 V CA -0.863 61.150 62.300 -0.478 0.000 0.860 105 V CB 0.959 32.215 31.823 -0.944 0.000 0.990 105 V HN 0.323 nan 8.190 nan 0.000 0.453 106 N N 5.501 124.062 118.700 -0.232 0.000 2.501 106 N HA 0.341 5.081 4.740 -0.000 0.000 0.245 106 N C -0.875 174.546 175.510 -0.148 0.000 0.974 106 N CA -0.466 52.466 53.050 -0.197 0.000 0.941 106 N CB 0.852 39.261 38.487 -0.131 0.000 1.122 106 N HN 0.432 nan 8.380 nan 0.000 0.507 107 I N 3.702 124.170 120.570 -0.170 0.000 2.325 107 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 107 I C 0.362 176.424 176.117 -0.091 0.000 1.019 107 I CA -0.285 60.961 61.300 -0.088 0.000 1.302 107 I CB 0.583 38.549 38.000 -0.055 0.000 1.401 107 I HN 0.287 nan 8.210 nan 0.000 0.485 108 R N 7.531 127.993 120.500 -0.063 0.000 2.472 108 R HA 0.342 4.682 4.340 -0.000 0.000 0.294 108 R C -2.610 173.612 176.300 -0.130 0.000 1.243 108 R CA -1.507 54.528 56.100 -0.108 0.000 1.023 108 R CB 1.950 32.211 30.300 -0.065 0.000 1.157 108 R HN 0.349 nan 8.270 nan 0.000 0.530 109 P HA 0.143 nan 4.420 nan 0.000 0.278 109 P C -0.465 176.635 177.300 -0.334 0.000 1.238 109 P CA -0.312 62.647 63.100 -0.235 0.000 0.794 109 P CB 1.519 33.092 31.700 -0.211 0.000 0.955 110 V N 4.375 124.032 119.914 -0.427 0.000 2.483 110 V HA 0.549 4.669 4.120 -0.000 0.000 0.297 110 V C 0.255 176.076 176.094 -0.454 0.000 1.027 110 V CA -0.479 61.492 62.300 -0.547 0.000 0.855 110 V CB 1.519 32.669 31.823 -1.122 0.000 0.995 110 V HN 0.574 nan 8.190 nan 0.000 0.424 111 R N 3.468 123.829 120.500 -0.231 0.000 2.584 111 R HA 0.615 4.955 4.340 -0.000 0.000 0.276 111 R C -1.898 174.217 176.300 -0.309 0.000 1.046 111 R CA -0.840 55.078 56.100 -0.302 0.000 0.906 111 R CB 1.966 32.022 30.300 -0.406 0.000 1.215 111 R HN 0.615 nan 8.270 nan 0.000 0.449 112 L N 4.886 125.949 121.223 -0.266 0.000 2.260 112 L HA 0.468 4.807 4.340 -0.000 0.000 0.289 112 L C -1.472 175.265 176.870 -0.220 0.000 1.057 112 L CA 0.217 54.973 54.840 -0.140 0.000 0.811 112 L CB 0.404 42.436 42.059 -0.044 0.000 1.184 112 L HN 0.466 nan 8.230 nan 0.000 0.429 113 F N 5.800 125.764 119.950 0.023 0.000 2.379 113 F HA 0.538 5.065 4.527 -0.000 0.000 0.332 113 F C -1.661 174.140 175.800 0.001 0.000 1.096 113 F CA -2.013 55.987 58.000 -0.000 0.000 1.105 113 F CB 0.224 39.211 39.000 -0.021 0.000 1.189 113 F HN 0.465 nan 8.300 nan 0.000 0.515 114 P HA 0.189 nan 4.420 nan 0.000 0.268 114 P C 0.527 177.885 177.300 0.096 0.000 1.205 114 P CA 0.737 63.902 63.100 0.107 0.000 0.771 114 P CB 0.593 32.341 31.700 0.080 0.000 0.858 115 G N 0.891 109.730 108.800 0.065 0.000 2.175 115 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 115 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 115 G C -0.043 174.888 174.900 0.052 0.000 0.982 115 G CA -0.185 44.942 45.100 0.046 0.000 0.641 115 G HN 0.527 nan 8.290 nan 0.000 0.527 116 V N 2.117 122.078 119.914 0.079 0.000 2.407 116 V HA 0.481 4.601 4.120 -0.000 0.000 0.278 116 V C -1.572 174.560 176.094 0.063 0.000 1.037 116 V CA -1.446 60.903 62.300 0.082 0.000 0.900 116 V CB 1.377 33.278 31.823 0.130 0.000 0.983 116 V HN 0.171 nan 8.190 nan 0.000 0.459 117 P HA 0.158 nan 4.420 nan 0.000 0.269 117 P C -0.258 177.073 177.300 0.051 0.000 1.252 117 P CA -0.182 62.945 63.100 0.044 0.000 0.780 117 P CB 0.134 31.856 31.700 0.037 0.000 0.829 118 C N 3.294 122.624 119.300 0.049 0.000 2.644 118 C HA 0.409 4.868 4.460 -0.000 0.000 0.417 118 C C 1.984 177.003 174.990 0.049 0.000 1.304 118 C CA 0.206 59.255 59.018 0.052 0.000 2.035 118 C CB -0.538 27.231 27.740 0.048 0.000 2.673 118 C HN 0.781 nan 8.230 nan 0.000 0.602 119 A N 4.987 127.840 122.820 0.055 0.000 2.066 119 A HA 0.187 4.507 4.320 -0.000 0.000 0.218 119 A C 0.766 178.381 177.584 0.052 0.000 1.157 119 A CA 0.830 52.899 52.037 0.053 0.000 0.670 119 A CB -0.277 18.759 19.000 0.061 0.000 0.804 119 A HN 0.819 nan 8.150 nan 0.000 0.453 120 L N -0.109 121.147 121.223 0.054 0.000 2.334 120 L HA 0.583 4.923 4.340 -0.000 0.000 0.277 120 L C 0.613 177.508 176.870 0.042 0.000 1.075 120 L CA -0.767 54.105 54.840 0.052 0.000 0.804 120 L CB 1.330 43.426 42.059 0.061 0.000 1.174 120 L HN 0.194 nan 8.230 nan 0.000 0.438 121 A N 2.161 125.003 122.820 0.037 0.000 2.351 121 A HA 0.280 4.600 4.320 -0.000 0.000 0.257 121 A C 0.688 178.289 177.584 0.027 0.000 1.087 121 A CA 0.072 52.127 52.037 0.030 0.000 0.798 121 A CB -0.196 18.820 19.000 0.026 0.000 1.033 121 A HN 1.073 nan 8.150 nan 0.000 0.488 122 N N -1.102 117.612 118.700 0.023 0.000 2.708 122 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 122 N C -0.529 174.993 175.510 0.020 0.000 1.017 122 N CA 1.656 54.718 53.050 0.019 0.000 0.742 122 N CB -1.323 37.173 38.487 0.015 0.000 0.943 122 N HN 0.661 nan 8.380 nan 0.000 0.539 123 R N 0.349 120.863 120.500 0.024 0.000 2.637 123 R HA 0.605 4.945 4.340 -0.000 0.000 0.291 123 R C -0.056 176.257 176.300 0.023 0.000 0.963 123 R CA -0.756 55.358 56.100 0.025 0.000 0.901 123 R CB 1.249 31.569 30.300 0.034 0.000 1.160 123 R HN 0.537 nan 8.270 nan 0.000 0.457 124 K N 0.369 120.780 120.400 0.018 0.000 2.409 124 K HA 0.496 4.816 4.320 -0.000 0.000 0.252 124 K C -0.944 175.663 176.600 0.011 0.000 1.036 124 K CA -1.008 55.288 56.287 0.016 0.000 0.871 124 K CB 1.245 33.753 32.500 0.013 0.000 1.374 124 K HN 0.158 nan 8.250 nan 0.000 0.459 125 V N 1.157 121.077 119.914 0.009 0.000 2.557 125 V HA 0.191 4.311 4.120 -0.000 0.000 0.301 125 V C 1.306 177.396 176.094 -0.006 0.000 1.026 125 V CA 1.784 64.083 62.300 -0.002 0.000 1.137 125 V CB -0.125 31.702 31.823 0.005 0.000 0.917 125 V HN 1.142 nan 8.190 nan 0.000 0.484 126 G N 3.690 112.481 108.800 -0.016 0.000 2.201 126 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.212 126 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.212 126 G C 0.404 175.305 174.900 0.003 0.000 0.994 126 G CA 0.204 45.299 45.100 -0.007 0.000 0.644 126 G HN 0.658 nan 8.290 nan 0.000 0.508 127 D N 0.146 120.550 120.400 0.007 0.000 2.327 127 D HA 0.236 4.876 4.640 -0.000 0.000 0.205 127 D C 1.144 177.475 176.300 0.052 0.000 0.989 127 D CA 0.589 54.602 54.000 0.020 0.000 0.873 127 D CB 0.620 41.431 40.800 0.019 0.000 0.955 127 D HN 0.501 nan 8.370 nan 0.000 0.515 128 I N 1.165 121.759 120.570 0.041 0.000 2.495 128 I HA 0.234 4.404 4.170 -0.000 0.000 0.277 128 I C -0.920 175.189 176.117 -0.013 0.000 1.045 128 I CA -0.469 60.872 61.300 0.069 0.000 1.135 128 I CB 1.547 39.566 38.000 0.032 0.000 1.241 128 I HN -0.348 nan 8.210 nan 0.000 0.469 129 D N 7.616 128.061 120.400 0.075 0.000 2.351 129 D HA 0.361 5.001 4.640 -0.000 0.000 0.235 129 D C -1.224 175.167 176.300 0.151 0.000 1.331 129 D CA -0.053 53.947 54.000 0.000 0.000 0.959 129 D CB 1.049 41.850 40.800 0.002 0.000 1.432 129 D HN 0.291 nan 8.370 nan 0.000 0.544 130 F N 0.690 120.639 119.950 -0.001 0.000 2.754 130 F HA 0.787 5.314 4.527 -0.000 0.000 0.320 130 F C -1.762 174.054 175.800 0.026 0.000 1.156 130 F CA -1.219 56.797 58.000 0.026 0.000 0.950 130 F CB 1.276 40.300 39.000 0.039 0.000 1.388 130 F HN -0.070 nan 8.300 nan 0.000 0.485 131 V N 2.098 122.198 119.914 0.309 0.000 2.638 131 V HA 0.705 4.825 4.120 -0.000 0.000 0.306 131 V C -1.511 174.746 176.094 0.271 0.000 1.052 131 V CA -0.765 61.640 62.300 0.174 0.000 0.885 131 V CB 1.923 33.819 31.823 0.123 0.000 0.999 131 V HN 0.817 nan 8.190 nan 0.000 0.424 132 V N 7.252 127.291 119.914 0.208 0.000 2.406 132 V HA 0.396 4.516 4.120 -0.000 0.000 0.272 132 V C -0.019 176.149 176.094 0.124 0.000 1.043 132 V CA -0.362 62.061 62.300 0.205 0.000 0.915 132 V CB 1.537 33.483 31.823 0.206 0.000 0.988 132 V HN 0.661 nan 8.190 nan 0.000 0.466 133 V N 6.513 126.509 119.914 0.136 0.000 2.294 133 V HA 0.427 4.547 4.120 -0.000 0.000 0.272 133 V C 0.294 176.458 176.094 0.117 0.000 1.027 133 V CA -0.541 61.828 62.300 0.116 0.000 0.823 133 V CB 0.979 32.901 31.823 0.165 0.000 1.030 133 V HN 0.852 nan 8.190 nan 0.000 0.457 134 R N 3.655 124.189 120.500 0.057 0.000 2.338 134 R HA 0.330 4.670 4.340 -0.000 0.000 0.317 134 R C -0.046 176.278 176.300 0.039 0.000 0.968 134 R CA -0.604 55.523 56.100 0.045 0.000 0.849 134 R CB 1.133 31.433 30.300 0.000 0.000 1.128 134 R HN 0.657 nan 8.270 nan 0.000 0.448 135 E N 2.995 123.247 120.200 0.087 0.000 2.415 135 E HA -0.084 4.266 4.350 -0.000 0.000 0.263 135 E C -0.550 176.053 176.600 0.005 0.000 0.995 135 E CA 0.382 56.843 56.400 0.103 0.000 0.915 135 E CB 0.908 30.718 29.700 0.184 0.000 0.951 135 E HN 0.612 nan 8.360 nan 0.000 0.449 136 N N 1.643 120.353 118.700 0.015 0.000 2.171 136 N HA 0.010 4.750 4.740 -0.000 0.000 0.212 136 N C 0.519 176.007 175.510 -0.036 0.000 1.184 136 N CA 0.694 53.722 53.050 -0.036 0.000 0.888 136 N CB 0.647 39.093 38.487 -0.067 0.000 1.038 136 N HN 0.490 nan 8.380 nan 0.000 0.517 137 T N -3.849 110.701 114.554 -0.007 0.000 2.958 137 T HA 0.234 4.584 4.350 -0.000 0.000 0.256 137 T C 0.570 175.246 174.700 -0.040 0.000 0.983 137 T CA -0.162 61.931 62.100 -0.012 0.000 0.924 137 T CB 0.535 69.427 68.868 0.040 0.000 1.136 137 T HN 0.304 nan 8.240 nan 0.000 0.506 138 E N 0.182 120.330 120.200 -0.085 0.000 2.334 138 E HA 0.656 5.006 4.350 -0.000 0.000 0.200 138 E C 0.645 177.040 176.600 -0.343 0.000 0.855 138 E CA -0.886 55.410 56.400 -0.173 0.000 0.882 138 E CB 0.190 29.784 29.700 -0.175 0.000 1.993 138 E HN 0.338 nan 8.360 nan 0.000 0.412 139 G N 0.643 109.015 108.800 -0.712 0.000 2.498 139 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.251 139 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.251 139 G C 0.381 174.923 174.900 -0.597 0.000 1.170 139 G CA 0.458 44.863 45.100 -1.159 0.000 0.944 139 G HN 0.546 nan 8.290 nan 0.000 0.567 140 E N -0.200 119.764 120.200 -0.394 0.000 2.285 140 E HA 0.151 4.501 4.350 -0.000 0.000 0.194 140 E C 0.556 177.193 176.600 0.063 0.000 0.997 140 E CA 0.670 56.971 56.400 -0.165 0.000 0.845 140 E CB 0.007 29.585 29.700 -0.203 0.000 0.782 140 E HN 0.371 nan 8.360 nan 0.000 0.491 141 Y N 0.885 121.150 120.300 -0.059 0.000 2.531 141 Y HA 0.410 4.960 4.550 -0.000 0.000 0.347 141 Y C 0.264 176.314 175.900 0.249 0.000 1.024 141 Y CA -1.044 57.105 58.100 0.082 0.000 1.306 141 Y CB 0.381 38.826 38.460 -0.025 0.000 1.149 141 Y HN -0.211 nan 8.280 nan 0.000 0.527 142 S N 1.133 117.120 115.700 0.478 0.000 2.537 142 S HA 0.491 4.961 4.470 -0.000 0.000 0.270 142 S C -0.066 174.434 174.600 -0.167 0.000 1.142 142 S CA -0.384 57.940 58.200 0.208 0.000 0.870 142 S CB 0.988 64.221 63.200 0.054 0.000 1.112 142 S HN 0.502 nan 8.310 nan 0.000 0.466 143 S N 3.186 118.580 115.700 -0.510 0.000 2.601 143 S HA 0.406 4.876 4.470 -0.000 0.000 0.244 143 S C -0.142 174.263 174.600 -0.325 0.000 1.001 143 S CA -0.486 57.337 58.200 -0.629 0.000 0.984 143 S CB -0.641 61.933 63.200 -1.042 0.000 0.842 143 S HN 0.572 nan 8.310 nan 0.000 0.474 144 L N 2.134 123.238 121.223 -0.198 0.000 2.276 144 L HA 0.755 5.095 4.340 -0.000 0.000 0.286 144 L C 1.044 177.848 176.870 -0.111 0.000 1.061 144 L CA 0.288 55.050 54.840 -0.130 0.000 0.807 144 L CB 0.786 42.795 42.059 -0.083 0.000 1.177 144 L HN 0.524 nan 8.230 nan 0.000 0.429 145 G N 1.881 110.618 108.800 -0.104 0.000 2.217 145 G HA2 0.406 4.366 3.960 -0.000 0.000 0.173 145 G HA3 0.406 4.366 3.960 -0.000 0.000 0.173 145 G C -0.342 174.497 174.900 -0.101 0.000 1.324 145 G CA 0.040 45.085 45.100 -0.090 0.000 1.225 145 G HN 1.181 nan 8.290 nan 0.000 0.494 146 G N -1.551 107.188 108.800 -0.101 0.000 2.339 146 G HA2 0.556 4.516 3.960 -0.000 0.000 0.275 146 G HA3 0.556 4.516 3.960 -0.000 0.000 0.275 146 G C -1.369 173.472 174.900 -0.099 0.000 1.323 146 G CA 0.218 45.254 45.100 -0.106 0.000 0.927 146 G HN 1.372 nan 8.290 nan 0.000 0.486 150 E N 1.812 122.050 120.200 0.064 0.000 2.442 150 E HA 0.046 4.396 4.350 -0.000 0.000 0.262 150 E C 0.568 177.198 176.600 0.050 0.000 1.004 150 E CA 0.736 57.158 56.400 0.037 0.000 0.928 150 E CB 0.294 29.991 29.700 -0.004 0.000 0.937 150 E HN 0.397 nan 8.360 nan 0.000 0.446 151 N N 1.487 120.209 118.700 0.036 0.000 2.741 151 N HA -0.181 4.559 4.740 -0.000 0.000 0.250 151 N C -0.618 174.913 175.510 0.035 0.000 1.115 151 N CA 1.489 54.556 53.050 0.029 0.000 0.724 151 N CB -1.857 36.642 38.487 0.020 0.000 1.090 151 N HN 0.671 nan 8.380 nan 0.000 0.558 152 T N -4.609 109.975 114.554 0.050 0.000 2.907 152 T HA 0.528 4.878 4.350 -0.000 0.000 0.290 152 T C 0.934 175.649 174.700 0.026 0.000 1.066 152 T CA -0.619 61.504 62.100 0.038 0.000 1.012 152 T CB 2.615 71.514 68.868 0.050 0.000 1.184 152 T HN -0.131 nan 8.240 nan 0.000 0.522 153 E N 0.284 120.485 120.200 0.001 0.000 2.268 153 E HA -0.015 4.335 4.350 -0.000 0.000 0.195 153 E C 1.337 177.928 176.600 -0.016 0.000 0.995 153 E CA 1.028 57.423 56.400 -0.009 0.000 0.836 153 E CB -0.265 29.421 29.700 -0.022 0.000 0.763 153 E HN 0.566 nan 8.360 nan 0.000 0.491 154 N N 0.976 119.655 118.700 -0.035 0.000 2.398 154 N HA -0.058 4.681 4.740 -0.000 0.000 0.188 154 N C -0.210 175.359 175.510 0.098 0.000 1.122 154 N CA 0.074 53.080 53.050 -0.074 0.000 0.866 154 N CB 0.054 38.338 38.487 -0.338 0.000 0.970 154 N HN 0.318 nan 8.380 nan 0.000 0.462 155 E N 1.193 121.472 120.200 0.131 0.000 2.652 155 E HA -0.021 4.329 4.350 -0.000 0.000 0.255 155 E C -0.580 176.101 176.600 0.135 0.000 0.952 155 E CA 0.436 56.934 56.400 0.163 0.000 0.947 155 E CB 0.280 30.029 29.700 0.082 0.000 0.912 155 E HN 0.169 nan 8.360 nan 0.000 0.489 156 I N 4.076 124.734 120.570 0.147 0.000 2.608 156 I HA 0.314 4.484 4.170 -0.000 0.000 0.295 156 I C -0.801 175.325 176.117 0.015 0.000 1.049 156 I CA -1.116 60.235 61.300 0.085 0.000 1.063 156 I CB 2.082 40.155 38.000 0.121 0.000 1.248 156 I HN 0.202 nan 8.210 nan 0.000 0.424 157 V N 6.469 126.383 119.914 -0.000 0.000 2.487 157 V HA 0.503 4.623 4.120 -0.000 0.000 0.298 157 V C -0.437 175.641 176.094 -0.027 0.000 1.028 157 V CA -0.450 61.833 62.300 -0.028 0.000 0.860 157 V CB 1.874 33.676 31.823 -0.035 0.000 0.991 157 V HN 0.421 nan 8.190 nan 0.000 0.427 158 I N 4.206 124.751 120.570 -0.042 0.000 2.433 158 I HA 0.570 4.740 4.170 -0.000 0.000 0.292 158 I C -0.250 175.839 176.117 -0.047 0.000 1.001 158 I CA -0.159 61.120 61.300 -0.036 0.000 1.119 158 I CB 1.818 39.796 38.000 -0.037 0.000 1.289 158 I HN 0.617 nan 8.210 nan 0.000 0.438 159 Q N 4.075 123.854 119.800 -0.034 0.000 2.323 159 Q HA 0.539 4.879 4.340 -0.000 0.000 0.271 159 Q C -1.437 174.551 176.000 -0.021 0.000 1.048 159 Q CA -0.774 55.006 55.803 -0.038 0.000 0.792 159 Q CB 2.009 30.727 28.738 -0.034 0.000 1.280 159 Q HN 0.543 nan 8.270 nan 0.000 0.441 160 E N 1.046 121.229 120.200 -0.028 0.000 2.216 160 E HA 0.383 4.733 4.350 -0.000 0.000 0.279 160 E C -1.232 175.360 176.600 -0.014 0.000 0.997 160 E CA -0.254 56.136 56.400 -0.016 0.000 0.817 160 E CB 1.954 31.639 29.700 -0.025 0.000 1.096 160 E HN 0.352 nan 8.360 nan 0.000 0.393 161 S N 2.890 118.593 115.700 0.006 0.000 2.462 161 S HA 0.487 4.957 4.470 -0.000 0.000 0.294 161 S C -0.426 174.154 174.600 -0.033 0.000 1.144 161 S CA -0.742 57.443 58.200 -0.025 0.000 1.088 161 S CB 0.498 63.742 63.200 0.074 0.000 1.009 161 S HN 0.320 nan 8.310 nan 0.000 0.484 162 I N 3.660 124.114 120.570 -0.195 0.000 2.389 162 I HA 0.465 4.635 4.170 -0.000 0.000 0.288 162 I C -0.981 174.927 176.117 -0.349 0.000 0.999 162 I CA -0.610 60.605 61.300 -0.143 0.000 1.129 162 I CB 0.815 38.758 38.000 -0.095 0.000 1.288 162 I HN 0.512 nan 8.210 nan 0.000 0.444 163 F N 3.543 123.490 119.950 -0.005 0.000 2.520 163 F HA 0.572 5.099 4.527 -0.000 0.000 0.322 163 F C 0.668 176.476 175.800 0.012 0.000 1.103 163 F CA -0.658 57.373 58.000 0.051 0.000 0.926 163 F CB 2.302 41.386 39.000 0.140 0.000 1.154 163 F HN 0.428 nan 8.300 nan 0.000 0.453 164 T N -1.186 113.504 114.554 0.225 0.000 2.908 164 T HA 0.377 4.727 4.350 -0.000 0.000 0.290 164 T C 0.843 175.683 174.700 0.232 0.000 1.034 164 T CA -0.936 61.250 62.100 0.143 0.000 1.010 164 T CB 2.154 71.063 68.868 0.069 0.000 1.068 164 T HN 0.745 nan 8.240 nan 0.000 0.481 165 R N 0.773 121.401 120.500 0.213 0.000 2.091 165 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 165 R C 2.386 178.746 176.300 0.099 0.000 1.136 165 R CA 1.404 57.636 56.100 0.221 0.000 0.959 165 R CB -0.175 30.230 30.300 0.175 0.000 0.856 165 R HN 0.712 nan 8.270 nan 0.000 0.437 166 R N -0.714 119.820 120.500 0.056 0.000 2.083 166 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 166 R C 2.389 178.669 176.300 -0.032 0.000 1.137 166 R CA 1.606 57.704 56.100 -0.003 0.000 0.951 166 R CB -0.612 29.679 30.300 -0.015 0.000 0.851 166 R HN 0.436 nan 8.270 nan 0.000 0.434 167 G N 0.113 108.920 108.800 0.012 0.000 2.402 167 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 167 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 167 G C 1.477 176.429 174.900 0.086 0.000 1.162 167 G CA 0.535 45.642 45.100 0.012 0.000 0.777 167 G HN 0.124 nan 8.290 nan 0.000 0.539 168 V N 1.326 121.339 119.914 0.164 0.000 2.307 168 V HA -0.124 3.996 4.120 -0.000 0.000 0.245 168 V C 2.565 178.636 176.094 -0.038 0.000 1.045 168 V CA 2.128 64.516 62.300 0.147 0.000 1.024 168 V CB -0.424 31.525 31.823 0.211 0.000 0.651 168 V HN 0.228 nan 8.190 nan 0.000 0.449 169 D N 0.340 120.713 120.400 -0.045 0.000 2.117 169 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 169 D C 2.330 178.605 176.300 -0.042 0.000 0.987 169 D CA 1.587 55.538 54.000 -0.083 0.000 0.829 169 D CB -0.323 40.435 40.800 -0.071 0.000 0.961 169 D HN 0.577 nan 8.370 nan 0.000 0.460 170 R N 0.342 120.816 120.500 -0.044 0.000 2.092 170 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 170 R C 2.182 178.581 176.300 0.164 0.000 1.119 170 R CA 0.850 56.939 56.100 -0.018 0.000 0.970 170 R CB -0.649 29.465 30.300 -0.310 0.000 0.864 170 R HN 0.152 nan 8.270 nan 0.000 0.440 171 I N 1.409 122.073 120.570 0.157 0.000 2.286 171 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 171 I C 2.087 178.328 176.117 0.207 0.000 1.104 171 I CA 1.080 62.533 61.300 0.255 0.000 1.397 171 I CB -0.000 38.166 38.000 0.277 0.000 1.072 171 I HN 0.159 nan 8.210 nan 0.000 0.417 172 L N 0.192 121.458 121.223 0.071 0.000 2.046 172 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 172 L C 2.561 179.532 176.870 0.167 0.000 1.077 172 L CA 1.622 56.495 54.840 0.055 0.000 0.747 172 L CB -0.760 41.201 42.059 -0.165 0.000 0.896 172 L HN 0.213 nan 8.230 nan 0.000 0.432 173 K N -0.445 120.022 120.400 0.113 0.000 2.032 173 K HA -0.272 4.047 4.320 -0.000 0.000 0.209 173 K C 2.291 178.998 176.600 0.178 0.000 1.048 173 K CA 1.750 58.121 56.287 0.141 0.000 0.927 173 K CB -0.307 32.265 32.500 0.120 0.000 0.712 173 K HN 0.141 nan 8.250 nan 0.000 0.441 174 Y N 0.637 121.014 120.300 0.129 0.000 2.181 174 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 174 Y C 2.085 178.021 175.900 0.060 0.000 1.146 174 Y CA 1.854 60.025 58.100 0.119 0.000 1.164 174 Y CB -0.267 38.282 38.460 0.149 0.000 0.982 174 Y HN 0.213 nan 8.280 nan 0.000 0.515 175 A N -0.623 122.328 122.820 0.217 0.000 1.898 175 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 175 A C 2.030 179.502 177.584 -0.187 0.000 1.181 175 A CA 1.630 53.693 52.037 0.043 0.000 0.620 175 A CB -1.319 17.690 19.000 0.016 0.000 0.819 175 A HN 0.518 nan 8.150 nan 0.000 0.442 176 F N 0.388 120.151 119.950 -0.311 0.000 2.206 176 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 176 F C 2.088 177.528 175.800 -0.599 0.000 1.090 176 F CA 1.458 59.059 58.000 -0.664 0.000 1.323 176 F CB -0.160 38.057 39.000 -1.304 0.000 1.028 176 F HN 0.180 nan 8.300 nan 0.000 0.492 177 D N 0.116 120.409 120.400 -0.180 0.000 2.123 177 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 177 D C 2.228 178.476 176.300 -0.087 0.000 0.992 177 D CA 1.010 54.994 54.000 -0.026 0.000 0.833 177 D CB -0.577 40.190 40.800 -0.055 0.000 0.954 177 D HN 0.159 nan 8.370 nan 0.000 0.455 178 L N 0.807 121.926 121.223 -0.173 0.000 2.046 178 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 178 L C 2.099 178.941 176.870 -0.047 0.000 1.077 178 L CA 1.839 56.607 54.840 -0.119 0.000 0.747 178 L CB -0.809 41.195 42.059 -0.091 0.000 0.896 178 L HN -0.024 nan 8.230 nan 0.000 0.432 179 A N -0.685 122.085 122.820 -0.083 0.000 1.902 179 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 179 A C 2.244 179.843 177.584 0.025 0.000 1.181 179 A CA 1.708 53.714 52.037 -0.052 0.000 0.623 179 A CB -0.788 18.113 19.000 -0.165 0.000 0.818 179 A HN 0.555 nan 8.150 nan 0.000 0.443 180 E N 0.371 120.603 120.200 0.054 0.000 2.118 180 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 180 E C 1.846 178.515 176.600 0.115 0.000 0.992 180 E CA 1.863 58.354 56.400 0.152 0.000 0.804 180 E CB -0.215 29.636 29.700 0.251 0.000 0.741 180 E HN 0.634 nan 8.360 nan 0.000 0.458 181 K N -0.309 120.133 120.400 0.070 0.000 2.296 181 K HA 0.045 4.365 4.320 -0.000 0.000 0.200 181 K C 0.612 177.244 176.600 0.054 0.000 1.048 181 K CA 0.231 56.552 56.287 0.056 0.000 0.966 181 K CB 0.172 32.691 32.500 0.033 0.000 0.754 181 K HN 0.010 nan 8.250 nan 0.000 0.466 182 R N 0.559 121.092 120.500 0.055 0.000 2.543 182 R HA 0.020 4.360 4.340 -0.000 0.000 0.268 182 R C 1.068 177.404 176.300 0.060 0.000 1.067 182 R CA -0.301 55.834 56.100 0.059 0.000 1.142 182 R CB 0.773 31.111 30.300 0.064 0.000 1.110 182 R HN -0.069 nan 8.270 nan 0.000 0.549 183 E N 1.600 121.833 120.200 0.056 0.000 2.051 183 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 183 E C 1.300 177.931 176.600 0.051 0.000 0.991 183 E CA 1.803 58.231 56.400 0.047 0.000 0.799 183 E CB 0.213 29.937 29.700 0.039 0.000 0.748 183 E HN 0.396 nan 8.360 nan 0.000 0.449 184 R N 0.180 120.717 120.500 0.062 0.000 2.240 184 R HA 0.120 4.460 4.340 -0.000 0.000 0.203 184 R C 0.115 176.477 176.300 0.103 0.000 1.011 184 R CA 0.606 56.746 56.100 0.067 0.000 1.007 184 R CB -0.081 30.257 30.300 0.063 0.000 0.911 184 R HN 0.032 nan 8.270 nan 0.000 0.468 185 K N 0.959 121.424 120.400 0.108 0.000 3.451 185 K HA -0.240 4.080 4.320 -0.000 0.000 0.273 185 K C -0.872 175.829 176.600 0.169 0.000 0.944 185 K CA 0.705 57.066 56.287 0.124 0.000 0.734 185 K CB -1.521 31.065 32.500 0.144 0.000 1.437 185 K HN 0.376 nan 8.250 nan 0.000 0.454 186 H N -1.091 117.994 119.070 0.026 0.000 2.667 186 H HA 0.500 5.056 4.556 -0.000 0.000 0.353 186 H C -1.206 174.105 175.328 -0.028 0.000 1.072 186 H CA -0.716 55.346 56.048 0.023 0.000 1.214 186 H CB 1.439 31.217 29.762 0.027 0.000 1.600 186 H HN -0.001 nan 8.280 nan 0.000 0.527 187 V N 4.957 124.512 119.914 -0.599 0.000 2.417 187 V HA 0.352 4.472 4.120 -0.000 0.000 0.291 187 V C -0.183 175.658 176.094 -0.421 0.000 1.024 187 V CA -0.626 61.370 62.300 -0.506 0.000 0.861 187 V CB 1.755 33.051 31.823 -0.879 0.000 0.985 187 V HN 0.924 nan 8.190 nan 0.000 0.436 188 T N 3.322 117.822 114.554 -0.090 0.000 2.771 188 T HA 0.300 4.650 4.350 -0.000 0.000 0.281 188 T C 0.018 174.820 174.700 0.170 0.000 0.982 188 T CA -0.153 62.021 62.100 0.123 0.000 0.978 188 T CB 1.332 70.404 68.868 0.339 0.000 0.930 188 T HN 0.623 nan 8.240 nan 0.000 0.447 189 S N 2.486 118.345 115.700 0.266 0.000 2.438 189 S HA 0.606 5.076 4.470 -0.000 0.000 0.293 189 S C 0.229 175.028 174.600 0.332 0.000 1.141 189 S CA -0.844 57.582 58.200 0.376 0.000 1.080 189 S CB 0.124 63.616 63.200 0.487 0.000 0.978 189 S HN 0.865 nan 8.310 nan 0.000 0.479 190 A N 4.418 127.413 122.820 0.291 0.000 2.409 190 A HA 0.594 4.914 4.320 -0.000 0.000 0.267 190 A C 0.483 178.174 177.584 0.178 0.000 1.127 190 A CA -0.198 51.922 52.037 0.140 0.000 0.795 190 A CB 0.401 19.439 19.000 0.064 0.000 1.061 190 A HN 0.772 nan 8.150 nan 0.000 0.502 191 T N 0.520 115.147 114.554 0.122 0.000 2.838 191 T HA 0.666 5.016 4.350 -0.000 0.000 0.292 191 T C -0.947 173.890 174.700 0.227 0.000 1.113 191 T CA -0.496 61.717 62.100 0.188 0.000 1.008 191 T CB 1.351 70.359 68.868 0.234 0.000 1.259 191 T HN 0.515 nan 8.240 nan 0.000 0.520 192 K N 1.148 121.739 120.400 0.317 0.000 3.333 192 K HA 0.312 4.632 4.320 -0.000 0.000 0.173 192 K C 0.509 177.246 176.600 0.229 0.000 1.138 192 K CA -0.041 56.425 56.287 0.299 0.000 0.771 192 K CB -0.174 32.456 32.500 0.218 0.000 0.982 192 K HN 0.468 nan 8.250 nan 0.000 0.572 193 S N -0.695 115.200 115.700 0.325 0.000 2.701 193 S HA -0.043 4.427 4.470 -0.000 0.000 0.220 193 S C 1.021 175.720 174.600 0.164 0.000 0.954 193 S CA 0.424 58.761 58.200 0.228 0.000 0.936 193 S CB -0.415 62.924 63.200 0.233 0.000 0.777 193 S HN 0.511 nan 8.310 nan 0.000 0.518 194 N N 2.303 121.037 118.700 0.057 0.000 2.420 194 N HA 0.202 4.942 4.740 -0.000 0.000 0.185 194 N C 1.073 176.570 175.510 -0.022 0.000 1.033 194 N CA 0.654 53.687 53.050 -0.029 0.000 0.879 194 N CB -1.287 37.105 38.487 -0.159 0.000 1.071 194 N HN 0.327 nan 8.380 nan 0.000 0.437 198 I N 0.384 120.976 120.570 0.037 0.000 3.518 198 I HA 0.108 4.278 4.170 -0.000 0.000 0.260 198 I C 1.671 177.806 176.117 0.031 0.000 1.148 198 I CA 0.967 62.289 61.300 0.036 0.000 1.440 198 I CB 0.057 38.071 38.000 0.024 0.000 1.485 198 I HN 0.344 nan 8.210 nan 0.000 0.456 202 Y N 0.046 120.368 120.300 0.037 0.000 2.163 202 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 202 Y C 2.163 178.094 175.900 0.052 0.000 1.136 202 Y CA 2.057 60.172 58.100 0.025 0.000 1.147 202 Y CB -0.345 38.114 38.460 -0.002 0.000 0.987 202 Y HN 0.232 nan 8.280 nan 0.000 0.509 203 W N 1.718 122.926 121.300 -0.153 0.000 2.338 203 W HA -0.251 4.409 4.660 -0.000 0.000 0.304 203 W C 1.216 177.647 176.519 -0.147 0.000 1.212 203 W CA 2.327 59.556 57.345 -0.193 0.000 1.264 203 W CB -0.486 28.881 29.460 -0.156 0.000 1.142 203 W HN 0.225 nan 8.180 nan 0.000 0.512 204 D N 0.265 120.741 120.400 0.127 0.000 2.117 204 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 204 D C 2.007 178.270 176.300 -0.063 0.000 0.987 204 D CA 1.804 55.856 54.000 0.087 0.000 0.829 204 D CB -0.533 40.373 40.800 0.177 0.000 0.961 204 D HN 0.192 nan 8.370 nan 0.000 0.460 205 K N 0.298 120.629 120.400 -0.116 0.000 2.032 205 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 205 K C 1.997 178.423 176.600 -0.291 0.000 1.048 205 K CA 1.002 57.191 56.287 -0.164 0.000 0.927 205 K CB 0.255 32.665 32.500 -0.150 0.000 0.712 205 K HN -0.111 nan 8.250 nan 0.000 0.441 206 R N -0.037 120.182 120.500 -0.468 0.000 2.115 206 R HA -0.033 4.307 4.340 -0.000 0.000 0.230 206 R C 2.229 178.233 176.300 -0.493 0.000 1.111 206 R CA 1.394 57.200 56.100 -0.489 0.000 0.976 206 R CB -1.040 28.901 30.300 -0.598 0.000 0.870 206 R HN 0.302 nan 8.270 nan 0.000 0.445 207 T N 1.021 115.239 114.554 -0.560 0.000 2.737 207 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 207 T C 1.721 175.945 174.700 -0.793 0.000 1.038 207 T CA 1.361 63.076 62.100 -0.641 0.000 1.144 207 T CB -0.072 68.471 68.868 -0.542 0.000 0.866 207 T HN 0.390 nan 8.240 nan 0.000 0.434 208 E N 1.133 121.014 120.200 -0.533 0.000 2.058 208 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 208 E C 1.245 177.642 176.600 -0.338 0.000 0.997 208 E CA 0.790 56.986 56.400 -0.340 0.000 0.801 208 E CB -0.129 29.561 29.700 -0.018 0.000 0.746 208 E HN 0.515 nan 8.360 nan 0.000 0.450 212 A N -0.058 122.584 122.820 -0.296 0.000 2.070 212 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 212 A C 1.458 178.842 177.584 -0.333 0.000 1.159 212 A CA 1.995 53.876 52.037 -0.259 0.000 0.656 212 A CB -0.885 17.923 19.000 -0.319 0.000 0.800 212 A HN 0.712 nan 8.150 nan 0.000 0.453 213 H N -3.219 115.709 119.070 -0.235 0.000 2.539 213 H HA 0.161 4.717 4.556 -0.000 0.000 0.267 213 H C -0.656 174.322 175.328 -0.583 0.000 0.982 213 H CA 0.646 56.460 56.048 -0.390 0.000 1.146 213 H CB -0.019 29.452 29.762 -0.486 0.000 1.382 213 H HN 0.586 nan 8.280 nan 0.000 0.577 214 Y N 0.689 120.936 120.300 -0.089 0.000 2.748 214 Y HA 0.209 4.759 4.550 -0.000 0.000 0.359 214 Y C -1.706 174.186 175.900 -0.014 0.000 1.030 214 Y CA -2.467 55.614 58.100 -0.031 0.000 1.169 214 Y CB 1.169 39.691 38.460 0.104 0.000 1.127 214 Y HN 0.110 nan 8.280 nan 0.000 0.644 215 P HA -0.187 nan 4.420 nan 0.000 0.220 215 P C 0.568 177.943 177.300 0.124 0.000 1.148 215 P CA 1.757 64.855 63.100 -0.003 0.000 0.803 215 P CB 0.276 31.907 31.700 -0.115 0.000 0.782 216 H N -1.305 117.866 119.070 0.169 0.000 2.535 216 H HA 0.112 4.668 4.556 -0.000 0.000 0.273 216 H C 0.463 175.904 175.328 0.188 0.000 0.983 216 H CA -0.513 55.629 56.048 0.156 0.000 1.238 216 H CB 0.187 30.032 29.762 0.139 0.000 1.412 216 H HN -0.073 nan 8.280 nan 0.000 0.562 217 V N 2.733 122.858 119.914 0.352 0.000 2.406 217 V HA 0.075 4.195 4.120 -0.000 0.000 0.272 217 V C 0.276 176.576 176.094 0.343 0.000 1.043 217 V CA -0.686 61.804 62.300 0.315 0.000 0.915 217 V CB 1.271 33.288 31.823 0.325 0.000 0.988 217 V HN 0.321 nan 8.190 nan 0.000 0.466 218 S N 5.979 121.864 115.700 0.308 0.000 2.584 218 S HA 0.634 5.104 4.470 -0.000 0.000 0.273 218 S C -0.698 174.083 174.600 0.301 0.000 1.311 218 S CA -0.682 57.727 58.200 0.347 0.000 1.034 218 S CB 1.176 64.586 63.200 0.349 0.000 0.939 218 S HN 0.941 nan 8.310 nan 0.000 0.513 219 W N 2.308 123.641 121.300 0.054 0.000 3.127 219 W HA 0.632 5.292 4.660 -0.000 0.000 0.330 219 W C -1.904 174.627 176.519 0.021 0.000 1.187 219 W CA -0.912 56.367 57.345 -0.110 0.000 1.198 219 W CB 1.055 30.557 29.460 0.069 0.000 1.408 219 W HN 0.778 nan 8.180 nan 0.000 0.529 220 D N 1.752 122.112 120.400 -0.067 0.000 2.645 220 D HA 0.410 5.050 4.640 -0.000 0.000 0.228 220 D C -1.266 175.060 176.300 0.044 0.000 1.148 220 D CA -0.622 53.263 54.000 -0.192 0.000 0.860 220 D CB 2.762 43.552 40.800 -0.017 0.000 1.548 220 D HN 0.493 nan 8.370 nan 0.000 0.460 221 K N 0.374 120.752 120.400 -0.036 0.000 2.203 221 K HA 0.592 4.912 4.320 -0.000 0.000 0.251 221 K C -0.795 175.805 176.600 -0.000 0.000 0.944 221 K CA -0.789 55.566 56.287 0.113 0.000 0.829 221 K CB 2.151 34.771 32.500 0.201 0.000 1.125 221 K HN 0.439 nan 8.250 nan 0.000 0.430 222 Q N 1.987 121.798 119.800 0.018 0.000 2.305 222 Q HA 0.227 4.567 4.340 -0.000 0.000 0.271 222 Q C -1.155 174.800 176.000 -0.075 0.000 1.046 222 Q CA -1.015 54.763 55.803 -0.040 0.000 0.798 222 Q CB 1.814 30.586 28.738 0.057 0.000 1.286 222 Q HN 0.572 nan 8.270 nan 0.000 0.435 223 H N 2.008 121.071 119.070 -0.012 0.000 3.001 223 H HA -0.045 4.511 4.556 -0.000 0.000 0.334 223 H C 1.125 176.348 175.328 -0.175 0.000 1.034 223 H CA 0.310 56.315 56.048 -0.071 0.000 1.420 223 H CB 0.900 30.632 29.762 -0.049 0.000 1.405 223 H HN 0.668 nan 8.280 nan 0.000 0.593 224 I N 2.743 123.190 120.570 -0.205 0.000 2.264 224 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 224 I C 1.905 177.828 176.117 -0.324 0.000 1.111 224 I CA 1.538 62.550 61.300 -0.481 0.000 1.382 224 I CB -0.333 36.968 38.000 -1.164 0.000 1.060 224 I HN 0.706 nan 8.210 nan 0.000 0.418 225 D N 0.276 120.554 120.400 -0.203 0.000 2.084 225 D HA -0.254 4.386 4.640 -0.000 0.000 0.194 225 D C 2.123 178.368 176.300 -0.093 0.000 0.990 225 D CA 1.706 55.623 54.000 -0.139 0.000 0.826 225 D CB -1.049 39.694 40.800 -0.096 0.000 0.971 225 D HN 0.403 nan 8.370 nan 0.000 0.453 226 I N -0.233 120.313 120.570 -0.040 0.000 2.546 226 I HA -0.073 4.096 4.170 -0.000 0.000 0.255 226 I C 2.133 178.249 176.117 -0.003 0.000 1.163 226 I CA 0.371 61.670 61.300 -0.002 0.000 1.457 226 I CB -0.306 37.718 38.000 0.039 0.000 1.092 226 I HN -0.009 nan 8.210 nan 0.000 0.434 227 L N 0.149 121.333 121.223 -0.065 0.000 2.017 227 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 227 L C 2.537 179.259 176.870 -0.247 0.000 1.073 227 L CA 1.941 56.710 54.840 -0.118 0.000 0.745 227 L CB -1.079 40.837 42.059 -0.239 0.000 0.894 227 L HN 0.344 nan 8.230 nan 0.000 0.432 228 C N -0.573 118.541 119.300 -0.310 0.000 2.429 228 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 228 C C 2.997 177.952 174.990 -0.059 0.000 1.262 228 C CA 0.621 59.461 59.018 -0.297 0.000 1.733 228 C CB -1.654 25.942 27.740 -0.240 0.000 2.010 228 C HN 0.722 nan 8.230 nan 0.000 0.483 229 A N 0.518 123.330 122.820 -0.014 0.000 1.908 229 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 229 A C 2.242 179.905 177.584 0.131 0.000 1.181 229 A CA 1.488 53.556 52.037 0.052 0.000 0.627 229 A CB -0.519 18.502 19.000 0.034 0.000 0.818 229 A HN 0.684 nan 8.150 nan 0.000 0.445 230 R N -2.024 118.591 120.500 0.191 0.000 2.148 230 R HA -0.013 4.327 4.340 -0.000 0.000 0.223 230 R C 1.664 178.265 176.300 0.501 0.000 1.088 230 R CA 0.925 57.222 56.100 0.327 0.000 0.985 230 R CB -0.345 30.216 30.300 0.436 0.000 0.880 230 R HN 0.506 nan 8.270 nan 0.000 0.451 231 F N 0.322 120.344 119.950 0.121 0.000 2.161 231 F HA -0.175 4.351 4.527 -0.000 0.000 0.300 231 F C 2.247 178.124 175.800 0.128 0.000 1.089 231 F CA 0.898 58.949 58.000 0.085 0.000 1.282 231 F CB -0.448 38.533 39.000 -0.032 0.000 1.010 231 F HN -0.233 nan 8.300 nan 0.000 0.485 232 V N -0.679 119.401 119.914 0.277 0.000 2.446 232 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 232 V C 2.207 178.381 176.094 0.133 0.000 1.039 232 V CA 1.301 63.705 62.300 0.172 0.000 1.045 232 V CB -0.414 31.485 31.823 0.126 0.000 0.681 232 V HN 0.215 nan 8.190 nan 0.000 0.459 233 L N -0.109 121.193 121.223 0.133 0.000 2.354 233 L HA 0.106 4.446 4.340 -0.000 0.000 0.212 233 L C 0.994 177.907 176.870 0.072 0.000 1.091 233 L CA 0.641 55.534 54.840 0.088 0.000 0.828 233 L CB 0.040 42.142 42.059 0.072 0.000 0.973 233 L HN 0.498 nan 8.230 nan 0.000 0.461 234 Q N -1.317 118.542 119.800 0.099 0.000 3.712 234 Q HA 0.222 4.562 4.340 -0.000 0.000 0.242 234 Q C -2.424 173.595 176.000 0.031 0.000 0.837 234 Q CA -1.289 54.531 55.803 0.028 0.000 0.826 234 Q CB 0.684 29.396 28.738 -0.042 0.000 1.529 234 Q HN -0.051 nan 8.270 nan 0.000 0.405 235 P HA -0.209 nan 4.420 nan 0.000 0.226 235 P C 0.988 178.323 177.300 0.059 0.000 1.153 235 P CA 1.108 64.300 63.100 0.153 0.000 0.777 235 P CB 0.308 32.093 31.700 0.143 0.000 0.794 236 E N 0.586 120.767 120.200 -0.031 0.000 2.338 236 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 236 E C 1.573 178.062 176.600 -0.186 0.000 1.007 236 E CA 0.663 57.025 56.400 -0.062 0.000 0.849 236 E CB -0.573 29.094 29.700 -0.055 0.000 0.774 236 E HN 0.188 nan 8.360 nan 0.000 0.506 237 R N 0.149 120.396 120.500 -0.421 0.000 2.235 237 R HA 0.105 4.445 4.340 -0.000 0.000 0.213 237 R C 0.107 175.992 176.300 -0.691 0.000 1.059 237 R CA 0.287 55.992 56.100 -0.658 0.000 0.997 237 R CB -0.215 29.524 30.300 -0.934 0.000 0.884 237 R HN 0.151 nan 8.270 nan 0.000 0.462 238 F N -0.660 119.196 119.950 -0.157 0.000 2.422 238 F HA 0.189 4.716 4.527 -0.000 0.000 0.333 238 F C 1.093 176.884 175.800 -0.014 0.000 1.095 238 F CA -0.988 56.900 58.000 -0.187 0.000 1.038 238 F CB 1.392 39.981 39.000 -0.685 0.000 1.156 238 F HN -0.188 nan 8.300 nan 0.000 0.483 239 D N 0.392 120.955 120.400 0.273 0.000 3.165 239 D HA 0.215 4.855 4.640 -0.000 0.000 0.264 239 D C -0.960 175.492 176.300 0.252 0.000 1.363 239 D CA 0.620 54.771 54.000 0.252 0.000 1.166 239 D CB 0.708 41.621 40.800 0.188 0.000 1.291 239 D HN 0.124 nan 8.370 nan 0.000 0.390 240 V N 1.999 122.020 119.914 0.178 0.000 2.409 240 V HA 0.518 4.638 4.120 -0.000 0.000 0.291 240 V C -0.577 175.583 176.094 0.110 0.000 1.020 240 V CA -0.811 61.562 62.300 0.123 0.000 0.848 240 V CB 1.777 33.604 31.823 0.007 0.000 0.990 240 V HN 0.038 nan 8.190 nan 0.000 0.430 241 V N 6.044 126.051 119.914 0.156 0.000 2.350 241 V HA 0.474 4.594 4.120 -0.000 0.000 0.285 241 V C 0.071 176.258 176.094 0.154 0.000 1.014 241 V CA -0.402 61.983 62.300 0.141 0.000 0.831 241 V CB 1.644 33.546 31.823 0.131 0.000 1.000 241 V HN 0.625 nan 8.190 nan 0.000 0.433 245 S N 0.935 116.373 115.700 -0.435 0.000 2.606 245 S HA 0.156 4.626 4.470 -0.000 0.000 0.257 245 S C 1.094 175.518 174.600 -0.294 0.000 1.327 245 S CA 0.494 58.445 58.200 -0.415 0.000 0.984 245 S CB 0.335 63.171 63.200 -0.606 0.000 0.941 245 S HN 0.830 nan 8.310 nan 0.000 0.576 246 N N 0.073 118.573 118.700 -0.333 0.000 2.036 246 N HA -0.142 4.598 4.740 -0.000 0.000 0.195 246 N C 1.566 176.696 175.510 -0.633 0.000 1.037 246 N CA 1.797 54.589 53.050 -0.432 0.000 0.855 246 N CB -0.941 37.243 38.487 -0.505 0.000 1.033 246 N HN 0.666 nan 8.380 nan 0.000 0.423 247 L N 0.067 120.817 121.223 -0.787 0.000 2.005 247 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 247 L C 1.988 178.784 176.870 -0.123 0.000 1.072 247 L CA 1.544 56.020 54.840 -0.606 0.000 0.744 247 L CB -0.927 40.843 42.059 -0.482 0.000 0.895 247 L HN -0.003 nan 8.230 nan 0.000 0.433 248 F N 0.389 120.199 119.950 -0.234 0.000 2.186 248 F HA 0.035 4.562 4.527 -0.000 0.000 0.299 248 F C 2.563 178.274 175.800 -0.149 0.000 1.090 248 F CA 0.765 58.655 58.000 -0.184 0.000 1.307 248 F CB -1.881 36.992 39.000 -0.211 0.000 1.019 248 F HN 0.205 nan 8.300 nan 0.000 0.489 249 G N -0.558 108.268 108.800 0.044 0.000 2.422 249 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 249 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 249 G C 1.532 176.449 174.900 0.029 0.000 1.146 249 G CA 1.096 46.214 45.100 0.030 0.000 0.769 249 G HN 0.298 nan 8.290 nan 0.000 0.547 250 D N 0.916 121.323 120.400 0.011 0.000 2.092 250 D HA -0.104 4.536 4.640 -0.000 0.000 0.193 250 D C 2.584 178.923 176.300 0.064 0.000 0.994 250 D CA 0.763 54.797 54.000 0.057 0.000 0.828 250 D CB -0.332 40.544 40.800 0.125 0.000 0.963 250 D HN 0.359 nan 8.370 nan 0.000 0.450 251 I N 0.231 120.836 120.570 0.059 0.000 2.127 251 I HA -0.279 3.891 4.170 -0.000 0.000 0.241 251 I C 2.552 178.668 176.117 -0.002 0.000 1.075 251 I CA 0.776 62.094 61.300 0.029 0.000 1.334 251 I CB -0.254 37.750 38.000 0.007 0.000 1.040 251 I HN 0.059 nan 8.210 nan 0.000 0.405 252 L N 0.367 121.568 121.223 -0.037 0.000 2.191 252 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 252 L C 2.502 179.486 176.870 0.190 0.000 1.103 252 L CA 1.418 56.231 54.840 -0.044 0.000 0.769 252 L CB -0.583 41.397 42.059 -0.133 0.000 0.908 252 L HN 0.367 nan 8.230 nan 0.000 0.438 253 S N -2.524 113.255 115.700 0.131 0.000 2.558 253 S HA -0.028 4.442 4.470 -0.000 0.000 0.217 253 S C 1.156 175.812 174.600 0.094 0.000 0.975 253 S CA 0.347 58.619 58.200 0.120 0.000 0.912 253 S CB 0.034 63.273 63.200 0.064 0.000 0.776 253 S HN 0.306 nan 8.310 nan 0.000 0.526 254 D N 1.043 121.501 120.400 0.096 0.000 2.338 254 D HA 0.197 4.837 4.640 -0.000 0.000 0.224 254 D C 1.673 178.044 176.300 0.117 0.000 0.967 254 D CA 0.198 54.252 54.000 0.091 0.000 0.896 254 D CB -0.257 40.587 40.800 0.073 0.000 1.028 254 D HN 0.273 nan 8.370 nan 0.000 0.493 255 L N 0.796 122.101 121.223 0.136 0.000 2.017 255 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 255 L C 2.074 179.126 176.870 0.304 0.000 1.073 255 L CA 2.124 57.073 54.840 0.181 0.000 0.745 255 L CB -1.012 41.118 42.059 0.118 0.000 0.894 255 L HN 0.095 nan 8.230 nan 0.000 0.432 256 G N -0.324 108.741 108.800 0.441 0.000 2.514 256 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 256 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 256 G C -0.583 174.394 174.900 0.128 0.000 1.198 256 G CA 1.031 46.356 45.100 0.376 0.000 0.780 256 G HN 0.389 nan 8.290 nan 0.000 0.565 257 P HA -0.017 nan 4.420 nan 0.000 0.218 257 P C 2.113 179.465 177.300 0.087 0.000 1.148 257 P CA 1.835 64.968 63.100 0.056 0.000 0.822 257 P CB -0.130 31.606 31.700 0.060 0.000 0.784 258 A N -0.944 121.939 122.820 0.105 0.000 1.902 258 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 258 A C 2.350 179.993 177.584 0.098 0.000 1.181 258 A CA 1.765 53.861 52.037 0.098 0.000 0.623 258 A CB -1.750 17.308 19.000 0.097 0.000 0.818 258 A HN 0.217 nan 8.150 nan 0.000 0.443 259 C N -0.867 118.506 119.300 0.120 0.000 2.425 259 C HA 0.062 4.522 4.460 -0.000 0.000 0.277 259 C C 3.061 178.103 174.990 0.086 0.000 1.280 259 C CA 0.752 59.838 59.018 0.114 0.000 1.744 259 C CB -1.365 26.465 27.740 0.151 0.000 1.989 259 C HN 0.683 nan 8.230 nan 0.000 0.491 260 A N -0.887 121.977 122.820 0.074 0.000 2.235 260 A HA 0.430 4.750 4.320 -0.000 0.000 0.208 260 A C 1.791 179.425 177.584 0.082 0.000 1.172 260 A CA 1.559 53.631 52.037 0.058 0.000 0.786 260 A CB -0.495 18.519 19.000 0.023 0.000 0.804 260 A HN 1.006 nan 8.150 nan 0.000 0.479 261 G N -2.798 106.052 108.800 0.083 0.000 2.617 261 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.197 261 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.197 261 G C 0.332 175.280 174.900 0.080 0.000 1.017 261 G CA 0.532 45.680 45.100 0.081 0.000 0.713 261 G HN 1.404 nan 8.290 nan 0.000 0.481 262 T N -0.251 114.358 114.554 0.093 0.000 2.893 262 T HA 0.474 4.824 4.350 -0.000 0.000 0.337 262 T C 0.680 175.440 174.700 0.100 0.000 1.587 262 T CA 0.188 62.340 62.100 0.087 0.000 1.066 262 T CB 1.022 69.939 68.868 0.082 0.000 1.414 262 T HN 1.060 nan 8.240 nan 0.000 0.488 263 I N 1.274 121.899 120.570 0.091 0.000 3.578 263 I HA 0.348 4.518 4.170 -0.000 0.000 0.295 263 I C 1.682 177.885 176.117 0.144 0.000 1.280 263 I CA 1.288 62.653 61.300 0.108 0.000 1.347 263 I CB -1.359 36.701 38.000 0.100 0.000 1.051 263 I HN 0.726 nan 8.210 nan 0.000 0.460 264 G N 2.489 111.361 108.800 0.119 0.000 2.679 264 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.212 264 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.212 264 G C 1.527 176.545 174.900 0.195 0.000 1.137 264 G CA 0.842 46.019 45.100 0.128 0.000 0.787 264 G HN 0.698 nan 8.290 nan 0.000 0.534 265 I N -2.797 117.901 120.570 0.213 0.000 4.070 265 I HA 0.564 4.734 4.170 -0.000 0.000 0.328 265 I C 1.219 177.515 176.117 0.299 0.000 1.298 265 I CA -0.436 61.041 61.300 0.296 0.000 1.173 265 I CB 0.514 38.727 38.000 0.356 0.000 1.051 265 I HN -0.023 nan 8.210 nan 0.000 0.409 266 A N 4.889 127.798 122.820 0.148 0.000 2.438 266 A HA 0.495 4.815 4.320 -0.000 0.000 0.280 266 A C -2.397 175.113 177.584 -0.124 0.000 1.160 266 A CA -1.005 51.009 52.037 -0.039 0.000 0.821 266 A CB -0.711 18.276 19.000 -0.021 0.000 1.101 266 A HN 0.240 nan 8.150 nan 0.000 0.515 267 P HA 0.457 nan 4.420 nan 0.000 0.283 267 P C -0.552 176.608 177.300 -0.233 0.000 1.278 267 P CA -0.433 62.506 63.100 -0.268 0.000 0.834 267 P CB 1.748 33.170 31.700 -0.464 0.000 1.150 268 S N -0.715 114.912 115.700 -0.123 0.000 2.548 268 S HA 0.737 5.207 4.470 -0.000 0.000 0.276 268 S C -1.285 173.255 174.600 -0.100 0.000 1.129 268 S CA -0.856 57.272 58.200 -0.119 0.000 0.931 268 S CB 1.170 64.302 63.200 -0.113 0.000 1.068 268 S HN 0.570 nan 8.310 nan 0.000 0.480 269 A N 3.346 126.058 122.820 -0.179 0.000 2.267 269 A HA 0.575 4.895 4.320 -0.000 0.000 0.315 269 A C -0.218 177.054 177.584 -0.520 0.000 1.297 269 A CA -0.879 50.910 52.037 -0.414 0.000 0.865 269 A CB 0.269 19.126 19.000 -0.239 0.000 1.165 269 A HN 0.865 nan 8.150 nan 0.000 0.513 270 N N 3.456 121.780 118.700 -0.627 0.000 2.521 270 N HA 0.277 5.017 4.740 -0.000 0.000 0.236 270 N C -1.059 174.090 175.510 -0.602 0.000 1.067 270 N CA 0.042 52.800 53.050 -0.486 0.000 0.939 270 N CB 0.944 39.231 38.487 -0.334 0.000 1.201 270 N HN 0.566 nan 8.380 nan 0.000 0.511 271 L N 1.855 122.715 121.223 -0.604 0.000 2.295 271 L HA 0.314 4.654 4.340 -0.000 0.000 0.285 271 L C 0.752 177.328 176.870 -0.491 0.000 1.035 271 L CA -0.640 53.799 54.840 -0.668 0.000 0.806 271 L CB 1.373 42.985 42.059 -0.745 0.000 1.214 271 L HN 0.404 nan 8.230 nan 0.000 0.426 272 N N 4.429 122.969 118.700 -0.266 0.000 2.678 272 N HA 0.207 4.947 4.740 -0.000 0.000 0.231 272 N C -2.071 173.480 175.510 0.069 0.000 1.038 272 N CA -1.555 51.447 53.050 -0.080 0.000 0.932 272 N CB 1.611 40.190 38.487 0.153 0.000 1.176 272 N HN 0.320 nan 8.380 nan 0.000 0.511 273 P HA -0.070 nan 4.420 nan 0.000 0.218 273 P C 0.384 177.835 177.300 0.251 0.000 1.149 273 P CA 1.170 64.407 63.100 0.228 0.000 0.817 273 P CB 0.418 32.245 31.700 0.211 0.000 0.785 274 E N -0.826 119.502 120.200 0.213 0.000 2.347 274 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 274 E C 0.417 177.083 176.600 0.110 0.000 1.008 274 E CA 0.204 56.701 56.400 0.162 0.000 0.852 274 E CB -0.495 29.306 29.700 0.169 0.000 0.783 274 E HN 0.105 nan 8.360 nan 0.000 0.505 275 R N -0.201 120.386 120.500 0.145 0.000 3.656 275 R HA -0.182 4.158 4.340 -0.000 0.000 0.297 275 R C 0.104 176.396 176.300 -0.013 0.000 1.166 275 R CA 0.515 56.674 56.100 0.097 0.000 0.799 275 R CB -2.102 28.223 30.300 0.043 0.000 1.285 275 R HN 0.186 nan 8.270 nan 0.000 0.477 276 N N -0.131 118.533 118.700 -0.059 0.000 2.409 276 N HA 0.015 4.755 4.740 -0.000 0.000 0.179 276 N C 0.090 175.186 175.510 -0.690 0.000 1.032 276 N CA 1.223 54.058 53.050 -0.359 0.000 0.898 276 N CB 0.166 38.411 38.487 -0.404 0.000 0.971 276 N HN 0.133 nan 8.380 nan 0.000 0.441 277 F N 0.112 120.043 119.950 -0.032 0.000 2.613 277 F HA 0.432 4.959 4.527 -0.000 0.000 0.314 277 F C -2.122 173.559 175.800 -0.199 0.000 1.075 277 F CA -2.466 55.414 58.000 -0.200 0.000 0.945 277 F CB 1.596 40.501 39.000 -0.157 0.000 1.310 277 F HN -0.259 nan 8.300 nan 0.000 0.467 278 P HA 0.154 nan 4.420 nan 0.000 0.271 278 P C -0.702 176.612 177.300 0.023 0.000 1.218 278 P CA -0.078 62.995 63.100 -0.045 0.000 0.780 278 P CB 1.105 32.745 31.700 -0.099 0.000 0.901 279 S N 1.448 117.218 115.700 0.117 0.000 2.632 279 S HA 0.474 4.944 4.470 -0.000 0.000 0.271 279 S C 0.031 174.589 174.600 -0.069 0.000 1.260 279 S CA -0.586 57.576 58.200 -0.063 0.000 1.010 279 S CB 0.432 63.466 63.200 -0.277 0.000 0.965 279 S HN 0.451 nan 8.310 nan 0.000 0.534 280 L N 2.243 123.268 121.223 -0.331 0.000 2.341 280 L HA 0.658 4.998 4.340 -0.000 0.000 0.278 280 L C -1.920 174.694 176.870 -0.427 0.000 1.005 280 L CA -0.587 54.137 54.840 -0.193 0.000 0.818 280 L CB 0.701 42.668 42.059 -0.153 0.000 1.259 280 L HN 0.570 nan 8.230 nan 0.000 0.418 281 F N 3.276 123.281 119.950 0.092 0.000 2.477 281 F HA 0.529 5.056 4.527 -0.000 0.000 0.335 281 F C -0.169 175.717 175.800 0.142 0.000 1.130 281 F CA -0.444 57.629 58.000 0.122 0.000 0.948 281 F CB 1.786 40.907 39.000 0.202 0.000 1.154 281 F HN 0.478 nan 8.300 nan 0.000 0.439 282 E N 3.335 123.643 120.200 0.180 0.000 2.413 282 E HA 0.572 4.922 4.350 -0.000 0.000 0.277 282 E C -3.271 173.311 176.600 -0.029 0.000 0.958 282 E CA -2.650 53.799 56.400 0.081 0.000 0.779 282 E CB 2.640 32.450 29.700 0.184 0.000 1.278 282 E HN 0.085 nan 8.360 nan 0.000 0.456 283 P HA -0.016 nan 4.420 nan 0.000 0.274 283 P C 0.828 177.967 177.300 -0.269 0.000 1.237 283 P CA -0.467 62.457 63.100 -0.293 0.000 0.793 283 P CB 1.113 32.379 31.700 -0.724 0.000 0.977 284 V N 0.672 120.474 119.914 -0.187 0.000 2.407 284 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 284 V C 1.400 177.456 176.094 -0.064 0.000 1.055 284 V CA 1.838 64.083 62.300 -0.092 0.000 1.049 284 V CB -1.963 29.840 31.823 -0.034 0.000 0.662 284 V HN 0.752 nan 8.190 nan 0.000 0.455 285 H N -0.240 118.841 119.070 0.018 0.000 2.757 285 H HA 0.492 5.048 4.556 -0.000 0.000 0.370 285 H C 0.612 175.948 175.328 0.013 0.000 1.172 285 H CA 0.041 56.100 56.048 0.018 0.000 1.426 285 H CB 0.131 29.906 29.762 0.022 0.000 1.438 285 H HN 0.128 nan 8.280 nan 0.000 0.612 286 G N -0.458 108.487 108.800 0.241 0.000 2.630 286 G HA2 0.233 4.193 3.960 -0.000 0.000 0.223 286 G HA3 0.233 4.193 3.960 -0.000 0.000 0.223 286 G C 0.704 175.725 174.900 0.203 0.000 1.434 286 G CA -0.312 44.882 45.100 0.156 0.000 1.057 286 G HN 0.836 nan 8.290 nan 0.000 0.570 287 S N -1.228 114.533 115.700 0.100 0.000 2.562 287 S HA 0.350 4.820 4.470 -0.000 0.000 0.221 287 S C 1.437 176.091 174.600 0.090 0.000 0.975 287 S CA 1.039 59.289 58.200 0.084 0.000 0.918 287 S CB -0.235 63.017 63.200 0.088 0.000 0.772 287 S HN 2.096 nan 8.310 nan 0.000 0.531 288 A N 2.272 125.125 122.820 0.055 0.000 2.154 288 A HA -0.093 4.227 4.320 -0.000 0.000 0.274 288 A C -0.929 176.693 177.584 0.063 0.000 1.373 288 A CA 0.544 52.598 52.037 0.029 0.000 0.751 288 A CB -1.794 17.207 19.000 0.002 0.000 1.149 288 A HN 0.505 nan 8.150 nan 0.000 0.337 289 P HA -0.148 nan 4.420 nan 0.000 0.220 289 P C 1.158 178.448 177.300 -0.017 0.000 1.148 289 P CA 1.420 64.425 63.100 -0.159 0.000 0.803 289 P CB 0.010 31.295 31.700 -0.691 0.000 0.782 290 D N 0.190 120.573 120.400 -0.028 0.000 2.269 290 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 290 D C 1.528 177.852 176.300 0.040 0.000 0.963 290 D CA 0.973 54.970 54.000 -0.005 0.000 0.864 290 D CB -0.827 39.958 40.800 -0.025 0.000 0.936 290 D HN 0.348 nan 8.370 nan 0.000 0.505 291 I N -4.575 116.040 120.570 0.076 0.000 4.154 291 I HA 0.341 4.511 4.170 -0.000 0.000 0.334 291 I C 0.027 176.221 176.117 0.130 0.000 1.371 291 I CA -0.896 60.447 61.300 0.072 0.000 1.110 291 I CB -0.109 37.910 38.000 0.032 0.000 1.085 291 I HN -0.275 nan 8.210 nan 0.000 0.398 292 F N 4.030 124.026 119.950 0.077 0.000 2.578 292 F HA 0.505 5.032 4.527 -0.000 0.000 0.381 292 F C 1.216 177.073 175.800 0.095 0.000 1.069 292 F CA 1.125 59.193 58.000 0.114 0.000 1.231 292 F CB 0.584 39.735 39.000 0.251 0.000 1.086 292 F HN 0.346 nan 8.300 nan 0.000 0.564 293 G N 5.218 113.611 108.800 -0.678 0.000 2.352 293 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.204 293 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.204 293 G C 0.876 175.616 174.900 -0.267 0.000 1.004 293 G CA 0.097 44.845 45.100 -0.586 0.000 0.648 293 G HN 0.657 nan 8.290 nan 0.000 0.491 294 K N 1.130 121.437 120.400 -0.154 0.000 2.374 294 K HA 0.200 4.520 4.320 -0.000 0.000 0.196 294 K C 0.695 177.254 176.600 -0.069 0.000 1.023 294 K CA 0.298 56.532 56.287 -0.089 0.000 1.103 294 K CB -0.022 32.448 32.500 -0.050 0.000 0.848 294 K HN 0.287 nan 8.250 nan 0.000 0.528 295 N N 1.734 120.389 118.700 -0.075 0.000 2.714 295 N HA -0.174 4.566 4.740 -0.000 0.000 0.252 295 N C 0.523 176.017 175.510 -0.026 0.000 1.014 295 N CA 1.143 54.166 53.050 -0.044 0.000 0.735 295 N CB -1.214 37.244 38.487 -0.048 0.000 0.924 295 N HN 0.643 nan 8.380 nan 0.000 0.540 296 I N -3.928 116.630 120.570 -0.020 0.000 4.082 296 I HA 0.345 4.515 4.170 -0.000 0.000 0.337 296 I C 0.889 176.997 176.117 -0.015 0.000 1.352 296 I CA -0.404 60.886 61.300 -0.016 0.000 1.097 296 I CB 0.513 38.504 38.000 -0.015 0.000 1.048 296 I HN 0.088 nan 8.210 nan 0.000 0.393 297 A N 2.455 125.267 122.820 -0.014 0.000 2.520 297 A HA 0.090 4.410 4.320 -0.000 0.000 0.245 297 A C 0.224 177.791 177.584 -0.027 0.000 1.072 297 A CA 0.039 52.055 52.037 -0.035 0.000 0.761 297 A CB -0.123 18.861 19.000 -0.028 0.000 1.004 297 A HN 0.488 nan 8.150 nan 0.000 0.499 298 N N 3.087 121.763 118.700 -0.040 0.000 2.438 298 N HA 0.137 4.877 4.740 -0.000 0.000 0.267 298 N C -1.718 173.815 175.510 0.038 0.000 1.222 298 N CA -1.673 51.377 53.050 0.001 0.000 0.930 298 N CB 1.026 39.521 38.487 0.014 0.000 1.083 298 N HN 0.356 nan 8.380 nan 0.000 0.476 299 P HA 0.113 nan 4.420 nan 0.000 0.255 299 P C 1.405 178.771 177.300 0.109 0.000 1.248 299 P CA 0.244 63.391 63.100 0.079 0.000 0.807 299 P CB 0.451 32.178 31.700 0.046 0.000 1.150 300 I N -0.023 120.611 120.570 0.107 0.000 2.226 300 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 300 I C 1.654 177.914 176.117 0.238 0.000 1.100 300 I CA 0.417 61.794 61.300 0.127 0.000 1.374 300 I CB -0.752 37.292 38.000 0.074 0.000 1.057 300 I HN -0.057 nan 8.210 nan 0.000 0.413 304 W N 2.998 124.351 121.300 0.087 0.000 2.338 304 W HA -0.096 4.564 4.660 -0.000 0.000 0.304 304 W C 2.337 178.946 176.519 0.150 0.000 1.212 304 W CA 2.274 59.671 57.345 0.088 0.000 1.264 304 W CB -0.532 28.982 29.460 0.090 0.000 1.142 304 W HN 0.026 nan 8.180 nan 0.000 0.512 305 S N -0.026 115.907 115.700 0.388 0.000 2.383 305 S HA -0.147 4.323 4.470 -0.000 0.000 0.229 305 S C 2.049 176.882 174.600 0.389 0.000 1.030 305 S CA 1.595 60.006 58.200 0.351 0.000 1.002 305 S CB -0.951 62.434 63.200 0.308 0.000 0.829 305 S HN 0.421 nan 8.310 nan 0.000 0.467 306 G N 1.211 110.255 108.800 0.407 0.000 2.418 306 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.217 306 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.217 306 G C 1.562 176.480 174.900 0.031 0.000 1.158 306 G CA 0.851 46.017 45.100 0.111 0.000 0.771 306 G HN 0.575 nan 8.290 nan 0.000 0.545 307 A N 0.349 123.267 122.820 0.163 0.000 1.902 307 A HA 0.207 4.527 4.320 -0.000 0.000 0.217 307 A C 1.602 179.395 177.584 0.347 0.000 1.181 307 A CA 0.481 52.635 52.037 0.194 0.000 0.623 307 A CB -0.369 18.695 19.000 0.106 0.000 0.818 307 A HN 0.351 nan 8.150 nan 0.000 0.443 311 E N 0.898 121.099 120.200 0.002 0.000 2.058 311 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 311 E C 1.926 178.522 176.600 -0.006 0.000 0.997 311 E CA 2.107 58.491 56.400 -0.025 0.000 0.801 311 E CB 0.034 29.648 29.700 -0.144 0.000 0.746 311 E HN 0.360 nan 8.360 nan 0.000 0.450 312 F N 0.848 120.733 119.950 -0.109 0.000 2.186 312 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 312 F C 1.843 177.556 175.800 -0.144 0.000 1.090 312 F CA 1.088 59.065 58.000 -0.038 0.000 1.307 312 F CB -0.019 39.083 39.000 0.169 0.000 1.019 312 F HN 0.002 nan 8.300 nan 0.000 0.489 313 L N -0.584 120.435 121.223 -0.339 0.000 2.156 313 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 313 L C 2.761 179.181 176.870 -0.751 0.000 1.095 313 L CA 1.024 55.444 54.840 -0.699 0.000 0.770 313 L CB -1.408 39.978 42.059 -1.123 0.000 0.914 313 L HN 0.283 nan 8.230 nan 0.000 0.439 314 G N -1.320 107.117 108.800 -0.605 0.000 2.440 314 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 314 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 314 G C 0.916 175.687 174.900 -0.215 0.000 1.154 314 G CA 0.932 45.760 45.100 -0.453 0.000 0.767 314 G HN 0.507 nan 8.290 nan 0.000 0.552 315 Q N -1.728 117.951 119.800 -0.201 0.000 2.102 315 Q HA -0.294 4.046 4.340 -0.000 0.000 0.357 315 Q C 2.031 177.994 176.000 -0.062 0.000 1.653 315 Q CA 1.863 57.582 55.803 -0.140 0.000 0.907 315 Q CB -1.770 26.884 28.738 -0.140 0.000 1.812 315 Q HN 0.545 nan 8.270 nan 0.000 0.795 316 G N 0.058 108.838 108.800 -0.033 0.000 2.719 316 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.211 316 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.211 316 G C -0.026 174.894 174.900 0.034 0.000 1.140 316 G CA 0.410 45.510 45.100 -0.000 0.000 0.790 316 G HN 0.326 nan 8.290 nan 0.000 0.529 317 D N 0.708 121.144 120.400 0.060 0.000 2.346 317 D HA 0.137 4.777 4.640 -0.000 0.000 0.260 317 D C 1.164 177.565 176.300 0.169 0.000 1.252 317 D CA -0.155 53.933 54.000 0.147 0.000 0.895 317 D CB 1.362 42.322 40.800 0.267 0.000 1.097 317 D HN 0.125 nan 8.370 nan 0.000 0.489 318 E N 2.981 123.251 120.200 0.116 0.000 2.274 318 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 318 E C 1.635 178.277 176.600 0.069 0.000 0.996 318 E CA 0.882 57.331 56.400 0.082 0.000 0.840 318 E CB 0.181 29.916 29.700 0.057 0.000 0.772 318 E HN 0.458 nan 8.360 nan 0.000 0.491 319 R N -1.283 119.261 120.500 0.073 0.000 2.235 319 R HA -0.037 4.303 4.340 -0.000 0.000 0.213 319 R C 1.515 177.714 176.300 -0.169 0.000 1.059 319 R CA 1.094 57.182 56.100 -0.019 0.000 0.997 319 R CB -0.874 29.433 30.300 0.012 0.000 0.884 319 R HN 0.183 nan 8.270 nan 0.000 0.462 320 Y N 0.629 120.899 120.300 -0.050 0.000 2.337 320 Y HA -0.072 4.478 4.550 -0.000 0.000 0.293 320 Y C 2.504 178.353 175.900 -0.085 0.000 1.123 320 Y CA 1.236 59.289 58.100 -0.078 0.000 1.201 320 Y CB -0.057 38.361 38.460 -0.070 0.000 1.011 320 Y HN 0.107 nan 8.280 nan 0.000 0.545 321 Q N 0.739 120.587 119.800 0.079 0.000 2.079 321 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 321 Q C 2.066 178.073 176.000 0.011 0.000 0.974 321 Q CA 1.574 57.403 55.803 0.042 0.000 0.840 321 Q CB -0.102 28.656 28.738 0.032 0.000 0.898 321 Q HN 0.276 nan 8.270 nan 0.000 0.430 322 R N -0.471 119.979 120.500 -0.083 0.000 2.096 322 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 322 R C 2.187 178.233 176.300 -0.423 0.000 1.127 322 R CA 1.073 57.070 56.100 -0.171 0.000 0.968 322 R CB -0.439 29.789 30.300 -0.120 0.000 0.861 322 R HN 0.333 nan 8.270 nan 0.000 0.440 323 A N 0.895 123.337 122.820 -0.629 0.000 1.902 323 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 323 A C 2.062 179.561 177.584 -0.142 0.000 1.181 323 A CA 1.493 53.214 52.037 -0.527 0.000 0.623 323 A CB -0.835 17.935 19.000 -0.383 0.000 0.818 323 A HN 0.415 nan 8.150 nan 0.000 0.443 324 H N 0.362 119.362 119.070 -0.117 0.000 2.319 324 H HA -0.157 4.398 4.556 -0.000 0.000 0.299 324 H C 1.283 176.594 175.328 -0.028 0.000 1.092 324 H CA 2.043 58.075 56.048 -0.028 0.000 1.302 324 H CB -0.238 29.538 29.762 0.024 0.000 1.373 324 H HN 0.394 nan 8.280 nan 0.000 0.497 325 D N 0.835 121.270 120.400 0.057 0.000 2.117 325 D HA -0.084 4.555 4.640 -0.000 0.000 0.197 325 D C 0.644 176.902 176.300 -0.070 0.000 0.987 325 D CA 0.763 54.770 54.000 0.012 0.000 0.829 325 D CB -0.539 40.310 40.800 0.082 0.000 0.961 325 D HN 0.427 nan 8.370 nan 0.000 0.460 329 N N 1.701 120.298 118.700 -0.173 0.000 2.036 329 N HA -0.134 4.606 4.740 -0.000 0.000 0.195 329 N C 1.551 176.984 175.510 -0.128 0.000 1.037 329 N CA 2.242 55.225 53.050 -0.112 0.000 0.855 329 N CB 0.247 38.698 38.487 -0.061 0.000 1.033 329 N HN 0.419 nan 8.380 nan 0.000 0.423 330 A N 0.872 123.615 122.820 -0.129 0.000 1.933 330 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 330 A C 2.534 180.017 177.584 -0.168 0.000 1.175 330 A CA 0.985 52.950 52.037 -0.120 0.000 0.628 330 A CB -0.637 18.308 19.000 -0.091 0.000 0.814 330 A HN 0.379 nan 8.150 nan 0.000 0.444 331 I N -0.484 119.939 120.570 -0.245 0.000 2.179 331 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 331 I C 2.527 178.400 176.117 -0.407 0.000 1.088 331 I CA 1.759 62.854 61.300 -0.343 0.000 1.357 331 I CB -0.402 37.305 38.000 -0.489 0.000 1.051 331 I HN 0.427 nan 8.210 nan 0.000 0.409 332 E N 0.435 120.399 120.200 -0.394 0.000 2.077 332 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 332 E C 2.348 178.843 176.600 -0.174 0.000 0.989 332 E CA 1.132 57.347 56.400 -0.308 0.000 0.800 332 E CB -0.071 29.550 29.700 -0.131 0.000 0.746 332 E HN 0.410 nan 8.360 nan 0.000 0.452 333 R N 0.254 120.674 120.500 -0.134 0.000 2.075 333 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 333 R C 2.438 178.685 176.300 -0.088 0.000 1.126 333 R CA 0.998 57.046 56.100 -0.087 0.000 0.963 333 R CB -0.350 29.909 30.300 -0.069 0.000 0.858 333 R HN 0.046 nan 8.270 nan 0.000 0.435 334 V N 1.363 121.210 119.914 -0.112 0.000 2.343 334 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 334 V C 2.207 178.244 176.094 -0.096 0.000 1.051 334 V CA 1.698 63.940 62.300 -0.097 0.000 1.036 334 V CB -0.320 31.441 31.823 -0.103 0.000 0.654 334 V HN 0.265 nan 8.190 nan 0.000 0.451 335 I N 0.328 120.814 120.570 -0.140 0.000 2.179 335 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 335 I C 2.618 178.701 176.117 -0.057 0.000 1.088 335 I CA 1.535 62.765 61.300 -0.116 0.000 1.357 335 I CB -0.551 37.328 38.000 -0.202 0.000 1.051 335 I HN 0.283 nan 8.210 nan 0.000 0.409 336 A N 0.109 122.897 122.820 -0.052 0.000 1.972 336 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 336 A C 1.833 179.406 177.584 -0.019 0.000 1.169 336 A CA 1.953 53.978 52.037 -0.019 0.000 0.635 336 A CB -0.498 18.493 19.000 -0.015 0.000 0.810 336 A HN 0.336 nan 8.150 nan 0.000 0.446 337 D N -1.337 119.045 120.400 -0.030 0.000 2.317 337 D HA 0.196 4.836 4.640 -0.000 0.000 0.211 337 D C 1.502 177.790 176.300 -0.020 0.000 0.966 337 D CA 1.264 55.249 54.000 -0.024 0.000 0.876 337 D CB -0.105 40.677 40.800 -0.030 0.000 0.927 337 D HN 0.599 nan 8.370 nan 0.000 0.519 338 G N 0.155 108.941 108.800 -0.022 0.000 2.143 338 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.249 338 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.249 338 G C 0.458 175.346 174.900 -0.019 0.000 0.981 338 G CA 0.371 45.462 45.100 -0.016 0.000 0.665 338 G HN 0.265 nan 8.290 nan 0.000 0.528 339 S N 0.633 116.316 115.700 -0.028 0.000 4.175 339 S HA 0.473 4.942 4.470 -0.000 0.000 0.193 339 S C 0.609 175.191 174.600 -0.030 0.000 1.373 339 S CA 0.346 58.529 58.200 -0.028 0.000 0.908 339 S CB 0.129 63.310 63.200 -0.032 0.000 1.547 339 S HN 1.522 nan 8.310 nan 0.000 0.440 340 V N -1.010 118.891 119.914 -0.022 0.000 3.141 340 V HA 0.773 4.893 4.120 -0.000 0.000 0.312 340 V C 0.258 176.345 176.094 -0.011 0.000 1.157 340 V CA -1.274 61.014 62.300 -0.019 0.000 1.041 340 V CB 1.193 33.006 31.823 -0.017 0.000 1.071 340 V HN 0.406 nan 8.190 nan 0.000 0.441 341 T N -1.289 113.260 114.554 -0.007 0.000 2.828 341 T HA 0.414 4.764 4.350 -0.000 0.000 0.290 341 T C -1.837 172.863 174.700 -0.001 0.000 1.019 341 T CA -1.165 60.932 62.100 -0.005 0.000 1.031 341 T CB 0.720 69.585 68.868 -0.005 0.000 1.001 341 T HN 0.607 nan 8.240 nan 0.000 0.531 342 P HA -0.106 nan 4.420 nan 0.000 0.217 342 P C 0.748 178.052 177.300 0.006 0.000 1.148 342 P CA 1.160 64.260 63.100 0.001 0.000 0.828 342 P CB -0.169 31.530 31.700 -0.002 0.000 0.783 346 G N -0.141 108.661 108.800 0.003 0.000 2.537 346 G HA2 0.494 4.454 3.960 -0.000 0.000 0.297 346 G HA3 0.494 4.454 3.960 -0.000 0.000 0.297 346 G C 0.887 175.785 174.900 -0.003 0.000 1.310 346 G CA 0.686 45.785 45.100 -0.002 0.000 1.027 346 G HN 0.654 nan 8.290 nan 0.000 0.505 347 T N -2.260 112.290 114.554 -0.006 0.000 3.043 347 T HA 0.335 4.685 4.350 -0.000 0.000 0.272 347 T C 0.440 175.134 174.700 -0.010 0.000 0.990 347 T CA -0.319 61.776 62.100 -0.007 0.000 0.897 347 T CB -0.062 68.802 68.868 -0.007 0.000 1.111 347 T HN 0.102 nan 8.240 nan 0.000 0.529 348 L N 3.524 124.740 121.223 -0.011 0.000 2.436 348 L HA 0.539 4.879 4.340 -0.000 0.000 0.265 348 L C 0.988 177.850 176.870 -0.013 0.000 1.168 348 L CA 0.054 54.886 54.840 -0.013 0.000 0.815 348 L CB 1.125 43.175 42.059 -0.015 0.000 1.109 348 L HN 0.431 nan 8.230 nan 0.000 0.462 349 S N -0.088 115.603 115.700 -0.015 0.000 2.661 349 S HA 0.234 4.704 4.470 -0.000 0.000 0.265 349 S C 1.129 175.721 174.600 -0.013 0.000 1.225 349 S CA -0.106 58.085 58.200 -0.016 0.000 0.986 349 S CB 0.787 63.975 63.200 -0.019 0.000 1.008 349 S HN 0.642 nan 8.310 nan 0.000 0.565 350 T N 1.438 115.985 114.554 -0.012 0.000 2.684 350 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 350 T C 1.844 176.540 174.700 -0.006 0.000 1.036 350 T CA 2.065 64.161 62.100 -0.006 0.000 1.148 350 T CB -0.551 68.316 68.868 -0.000 0.000 0.863 350 T HN 0.632 nan 8.240 nan 0.000 0.436 351 Q N 0.951 120.745 119.800 -0.011 0.000 2.119 351 Q HA 0.008 4.348 4.340 -0.000 0.000 0.201 351 Q C 2.459 178.451 176.000 -0.014 0.000 0.972 351 Q CA 1.202 56.997 55.803 -0.012 0.000 0.847 351 Q CB -0.265 28.464 28.738 -0.015 0.000 0.903 351 Q HN 0.589 nan 8.270 nan 0.000 0.433 352 Q N -0.542 119.249 119.800 -0.015 0.000 2.119 352 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 352 Q C 2.059 178.048 176.000 -0.018 0.000 0.972 352 Q CA 1.410 57.203 55.803 -0.017 0.000 0.847 352 Q CB 0.005 28.733 28.738 -0.017 0.000 0.903 352 Q HN 0.225 nan 8.270 nan 0.000 0.433 353 V N 0.359 120.263 119.914 -0.017 0.000 2.307 353 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 353 V C 2.241 178.323 176.094 -0.020 0.000 1.045 353 V CA 1.989 64.276 62.300 -0.020 0.000 1.024 353 V CB -1.200 30.613 31.823 -0.016 0.000 0.651 353 V HN 0.530 nan 8.190 nan 0.000 0.449 354 G N -0.358 108.435 108.800 -0.012 0.000 2.440 354 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 354 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 354 G C 1.757 176.648 174.900 -0.016 0.000 1.154 354 G CA 1.127 46.221 45.100 -0.009 0.000 0.767 354 G HN 0.612 nan 8.290 nan 0.000 0.552 355 A N 1.133 123.942 122.820 -0.017 0.000 1.898 355 A HA 0.306 4.626 4.320 -0.000 0.000 0.216 355 A C 2.824 180.394 177.584 -0.023 0.000 1.181 355 A CA 2.179 54.204 52.037 -0.019 0.000 0.620 355 A CB -0.783 18.206 19.000 -0.018 0.000 0.819 355 A HN 0.786 nan 8.150 nan 0.000 0.442 356 A N -0.071 122.733 122.820 -0.025 0.000 1.902 356 A HA -0.083 4.236 4.320 -0.000 0.000 0.217 356 A C 2.106 179.668 177.584 -0.037 0.000 1.181 356 A CA 1.573 53.592 52.037 -0.031 0.000 0.623 356 A CB -0.586 18.394 19.000 -0.033 0.000 0.818 356 A HN 0.507 nan 8.150 nan 0.000 0.443 357 I N -0.590 119.956 120.570 -0.040 0.000 2.286 357 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 357 I C 2.643 178.737 176.117 -0.038 0.000 1.104 357 I CA 1.241 62.512 61.300 -0.049 0.000 1.397 357 I CB -0.266 37.703 38.000 -0.052 0.000 1.072 357 I HN 0.207 nan 8.210 nan 0.000 0.417 358 S N 0.328 116.012 115.700 -0.027 0.000 2.368 358 S HA -0.244 4.226 4.470 -0.000 0.000 0.225 358 S C 1.680 176.266 174.600 -0.023 0.000 1.030 358 S CA 1.874 60.061 58.200 -0.021 0.000 0.999 358 S CB -0.333 62.857 63.200 -0.017 0.000 0.844 358 S HN 0.486 nan 8.310 nan 0.000 0.459 359 D N 0.780 121.165 120.400 -0.025 0.000 2.097 359 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 359 D C 1.931 178.215 176.300 -0.027 0.000 0.984 359 D CA 1.595 55.580 54.000 -0.024 0.000 0.826 359 D CB -0.319 40.467 40.800 -0.023 0.000 0.973 359 D HN 0.277 nan 8.370 nan 0.000 0.460 360 T N 0.448 114.983 114.554 -0.032 0.000 2.720 360 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 360 T C 2.013 176.693 174.700 -0.033 0.000 1.037 360 T CA 1.005 63.083 62.100 -0.036 0.000 1.144 360 T CB -0.482 68.358 68.868 -0.046 0.000 0.864 360 T HN 0.172 nan 8.240 nan 0.000 0.444 361 L N 0.746 121.950 121.223 -0.031 0.000 2.012 361 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 361 L C 2.738 179.595 176.870 -0.021 0.000 1.073 361 L CA 1.672 56.500 54.840 -0.021 0.000 0.748 361 L CB -0.538 41.514 42.059 -0.013 0.000 0.891 361 L HN 0.285 nan 8.230 nan 0.000 0.431 362 A N -0.299 122.505 122.820 -0.026 0.000 1.972 362 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 362 A C 2.260 179.822 177.584 -0.038 0.000 1.169 362 A CA 1.616 53.632 52.037 -0.035 0.000 0.635 362 A CB -0.516 18.466 19.000 -0.030 0.000 0.810 362 A HN 0.508 nan 8.150 nan 0.000 0.446 363 R N -0.876 119.605 120.500 -0.031 0.000 2.275 363 R HA 0.226 4.566 4.340 -0.000 0.000 0.199 363 R C 0.294 176.577 176.300 -0.028 0.000 0.989 363 R CA -0.206 55.877 56.100 -0.029 0.000 1.016 363 R CB -0.330 29.955 30.300 -0.025 0.000 0.918 363 R HN 0.430 nan 8.270 nan 0.000 0.473 364 L N 0.000 121.207 121.223 -0.027 0.000 2.949 364 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 364 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 364 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502