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 1t03_1_B DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.326 177.300 0.043 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.713 31.700 0.022 0.000 0.726 2 I N -2.374 118.226 120.570 0.050 0.000 2.428 2 I HA -0.247 3.923 4.170 0.000 0.000 0.260 2 I C 0.546 176.712 176.117 0.081 0.000 1.023 2 I CA 1.423 62.766 61.300 0.071 0.000 1.386 2 I CB -1.487 36.571 38.000 0.097 0.000 1.055 2 I HN 0.190 nan 8.210 nan 0.000 0.457 3 S N -1.133 114.614 115.700 0.078 0.000 2.535 3 S HA 0.592 5.062 4.470 0.000 0.000 0.272 3 S C -2.069 172.570 174.600 0.065 0.000 1.149 3 S CA -0.799 57.449 58.200 0.078 0.000 0.888 3 S CB 1.744 65.005 63.200 0.102 0.000 1.110 3 S HN -0.048 nan 8.310 nan 0.000 0.463 4 P HA 0.165 nan 4.420 nan 0.000 0.217 4 P C 0.071 177.401 177.300 0.049 0.000 1.151 4 P CA 0.340 63.467 63.100 0.046 0.000 0.828 4 P CB -0.092 31.631 31.700 0.038 0.000 0.788 5 I N 0.663 121.265 120.570 0.054 0.000 3.156 5 I HA -0.198 3.972 4.170 0.000 0.000 0.327 5 I C 1.014 177.167 176.117 0.060 0.000 1.194 5 I CA 0.258 61.591 61.300 0.055 0.000 1.473 5 I CB -0.042 37.995 38.000 0.061 0.000 1.294 5 I HN 0.035 nan 8.210 nan 0.000 0.548 6 E N 5.427 125.659 120.200 0.054 0.000 2.290 6 E HA 0.042 4.393 4.350 0.000 0.000 0.277 6 E C -0.251 176.393 176.600 0.073 0.000 1.035 6 E CA -0.144 56.289 56.400 0.057 0.000 0.873 6 E CB 0.769 30.496 29.700 0.046 0.000 1.029 6 E HN 0.470 nan 8.360 nan 0.000 0.419 7 T N 3.844 118.446 114.554 0.080 0.000 2.853 7 T HA 0.107 4.457 4.350 0.000 0.000 0.298 7 T C -0.477 174.287 174.700 0.105 0.000 0.978 7 T CA -0.301 61.859 62.100 0.101 0.000 1.152 7 T CB 0.171 69.096 68.868 0.096 0.000 0.914 7 T HN 0.372 nan 8.240 nan 0.000 0.539 8 V N 8.700 128.696 119.914 0.135 0.000 2.546 8 V HA 0.499 4.619 4.120 0.000 0.000 0.284 8 V C -2.244 173.947 176.094 0.162 0.000 1.050 8 V CA -2.146 60.243 62.300 0.148 0.000 0.981 8 V CB 1.188 33.117 31.823 0.177 0.000 0.990 8 V HN 0.810 nan 8.190 nan 0.000 0.474 9 P HA 0.325 nan 4.420 nan 0.000 0.276 9 P C -1.386 175.974 177.300 0.099 0.000 1.230 9 P CA -0.006 63.156 63.100 0.102 0.000 0.776 9 P CB 0.911 32.665 31.700 0.090 0.000 0.888 10 V N 3.933 123.795 119.914 -0.087 0.000 2.577 10 V HA 0.424 4.544 4.120 0.000 0.000 0.303 10 V C -0.160 175.793 176.094 -0.235 0.000 1.042 10 V CA -0.670 61.409 62.300 -0.368 0.000 0.872 10 V CB 1.745 32.857 31.823 -1.185 0.000 0.998 10 V HN 0.526 nan 8.190 nan 0.000 0.423 11 K N 4.727 125.068 120.400 -0.098 0.000 2.535 11 K HA 0.684 5.004 4.320 0.000 0.000 0.253 11 K C -0.971 175.626 176.600 -0.004 0.000 0.953 11 K CA -0.893 55.400 56.287 0.010 0.000 0.863 11 K CB 1.843 34.377 32.500 0.056 0.000 1.111 11 K HN 0.384 nan 8.250 nan 0.000 0.431 12 L N 1.174 122.388 121.223 -0.015 0.000 2.517 12 L HA 0.034 4.374 4.340 0.000 0.000 0.294 12 L C 0.636 177.517 176.870 0.019 0.000 1.264 12 L CA 0.044 54.875 54.840 -0.015 0.000 0.839 12 L CB -0.305 41.697 42.059 -0.094 0.000 1.098 12 L HN 0.466 nan 8.230 nan 0.000 0.525 13 K N 2.410 122.827 120.400 0.029 0.000 2.550 13 K HA 0.012 4.332 4.320 0.000 0.000 0.280 13 K C -2.072 174.548 176.600 0.034 0.000 0.987 13 K CA -0.861 55.444 56.287 0.030 0.000 1.048 13 K CB -0.293 32.225 32.500 0.031 0.000 0.879 13 K HN 0.528 nan 8.250 nan 0.000 0.491 14 P HA -0.079 nan 4.420 nan 0.000 0.266 14 P C 0.470 177.793 177.300 0.039 0.000 1.195 14 P CA 0.406 63.529 63.100 0.037 0.000 0.768 14 P CB 0.385 32.103 31.700 0.030 0.000 0.838 15 G N 1.617 110.445 108.800 0.047 0.000 2.198 15 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 15 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 15 G C -0.044 174.887 174.900 0.052 0.000 1.025 15 G CA 0.141 45.269 45.100 0.046 0.000 0.769 15 G HN 0.544 nan 8.290 nan 0.000 0.507 16 M N -0.222 119.415 119.600 0.062 0.000 2.324 16 M HA 0.366 4.846 4.480 0.000 0.000 0.288 16 M C -0.800 175.558 176.300 0.097 0.000 1.097 16 M CA -0.799 54.543 55.300 0.069 0.000 0.928 16 M CB 2.033 34.667 32.600 0.057 0.000 1.648 16 M HN 0.122 nan 8.290 nan 0.000 0.460 17 D N 1.213 121.691 120.400 0.129 0.000 2.432 17 D HA 0.585 5.225 4.640 0.000 0.000 0.258 17 D C 0.366 176.830 176.300 0.273 0.000 1.146 17 D CA 0.237 54.373 54.000 0.228 0.000 1.015 17 D CB 1.291 42.220 40.800 0.215 0.000 1.107 17 D HN 0.678 nan 8.370 nan 0.000 0.529 18 G N -0.134 109.007 108.800 0.568 0.000 2.716 18 G HA2 0.260 4.220 3.960 0.000 0.000 0.251 18 G HA3 0.260 4.220 3.960 0.000 0.000 0.251 18 G C -2.183 172.990 174.900 0.454 0.000 1.224 18 G CA -0.787 44.609 45.100 0.494 0.000 0.891 18 G HN 0.461 nan 8.290 nan 0.000 0.561 19 P HA 0.216 nan 4.420 nan 0.000 0.271 19 P C -0.824 176.625 177.300 0.249 0.000 1.216 19 P CA 0.049 63.291 63.100 0.237 0.000 0.771 19 P CB 1.014 32.830 31.700 0.192 0.000 0.864 20 K N 2.044 122.528 120.400 0.140 0.000 3.271 20 K HA 0.287 4.607 4.320 0.000 0.000 0.192 20 K C -0.399 176.240 176.600 0.065 0.000 1.108 20 K CA -0.537 55.797 56.287 0.078 0.000 0.902 20 K CB 0.984 33.491 32.500 0.011 0.000 0.889 20 K HN 0.225 nan 8.250 nan 0.000 0.520 21 V N 1.353 121.312 119.914 0.076 0.000 2.686 21 V HA 0.192 4.312 4.120 0.000 0.000 0.295 21 V C 0.550 176.676 176.094 0.054 0.000 1.057 21 V CA -0.524 61.819 62.300 0.072 0.000 1.012 21 V CB 1.516 33.386 31.823 0.078 0.000 1.006 21 V HN 0.305 nan 8.190 nan 0.000 0.477 22 K N 1.726 122.171 120.400 0.076 0.000 2.126 22 K HA 0.343 4.663 4.320 0.000 0.000 0.257 22 K C -0.233 176.393 176.600 0.042 0.000 1.007 22 K CA -0.546 55.778 56.287 0.061 0.000 0.928 22 K CB 0.717 33.266 32.500 0.081 0.000 1.013 22 K HN 0.633 nan 8.250 nan 0.000 0.473 23 Q N 3.164 122.961 119.800 -0.004 0.000 2.349 23 Q HA 0.158 4.498 4.340 0.000 0.000 0.254 23 Q C -1.555 174.454 176.000 0.015 0.000 0.980 23 Q CA -0.496 55.245 55.803 -0.103 0.000 0.924 23 Q CB 0.312 28.985 28.738 -0.108 0.000 1.209 23 Q HN 0.406 nan 8.270 nan 0.000 0.445 24 W N 3.767 125.066 121.300 -0.001 0.000 2.150 24 W HA 0.585 5.245 4.660 0.000 0.000 0.341 24 W C -2.310 174.183 176.519 -0.043 0.000 1.276 24 W CA -2.521 54.806 57.345 -0.030 0.000 1.238 24 W CB -0.673 28.754 29.460 -0.055 0.000 1.128 24 W HN 0.527 nan 8.180 nan 0.000 0.581 25 P HA 0.032 nan 4.420 nan 0.000 0.264 25 P C -0.588 176.810 177.300 0.163 0.000 1.179 25 P CA 0.366 63.542 63.100 0.126 0.000 0.763 25 P CB 0.376 32.108 31.700 0.053 0.000 0.806 26 L N 1.170 122.443 121.223 0.083 0.000 2.401 26 L HA 0.428 4.768 4.340 0.000 0.000 0.266 26 L C 0.500 177.389 176.870 0.033 0.000 0.991 26 L CA -0.788 54.097 54.840 0.075 0.000 0.818 26 L CB 2.377 44.463 42.059 0.045 0.000 1.321 26 L HN 0.264 nan 8.230 nan 0.000 0.413 27 T N -0.016 114.558 114.554 0.033 0.000 2.897 27 T HA 0.077 4.427 4.350 0.000 0.000 0.294 27 T C 1.005 175.709 174.700 0.007 0.000 1.004 27 T CA -0.026 62.089 62.100 0.025 0.000 1.106 27 T CB 1.079 69.974 68.868 0.045 0.000 0.949 27 T HN 0.803 nan 8.240 nan 0.000 0.520 28 E N 2.550 122.751 120.200 0.001 0.000 2.110 28 E HA -0.336 4.014 4.350 0.000 0.000 0.225 28 E C 1.677 178.244 176.600 -0.055 0.000 1.063 28 E CA 2.555 58.942 56.400 -0.021 0.000 0.906 28 E CB -0.296 29.401 29.700 -0.004 0.000 0.795 28 E HN 0.940 nan 8.360 nan 0.000 0.479 29 E N 0.024 120.219 120.200 -0.009 0.000 2.172 29 E HA -0.346 4.004 4.350 0.000 0.000 0.213 29 E C 1.945 178.385 176.600 -0.266 0.000 1.051 29 E CA 2.292 58.689 56.400 -0.004 0.000 0.860 29 E CB -0.059 29.752 29.700 0.186 0.000 0.755 29 E HN 0.243 nan 8.360 nan 0.000 0.462 30 K N -0.365 119.917 120.400 -0.196 0.000 2.167 30 K HA -0.001 4.319 4.320 0.000 0.000 0.203 30 K C 2.247 178.647 176.600 -0.334 0.000 1.052 30 K CA 0.975 57.047 56.287 -0.357 0.000 0.956 30 K CB 0.047 32.524 32.500 -0.038 0.000 0.735 30 K HN 0.240 nan 8.250 nan 0.000 0.451 31 I N 1.388 121.843 120.570 -0.192 0.000 2.094 31 I HA -0.299 3.871 4.170 0.000 0.000 0.234 31 I C 2.521 178.521 176.117 -0.195 0.000 1.063 31 I CA 1.207 62.419 61.300 -0.147 0.000 1.328 31 I CB -0.406 37.545 38.000 -0.081 0.000 1.058 31 I HN 0.130 nan 8.210 nan 0.000 0.400 32 K N 1.335 121.624 120.400 -0.185 0.000 2.071 32 K HA -0.328 3.992 4.320 0.000 0.000 0.217 32 K C 2.127 178.566 176.600 -0.269 0.000 1.054 32 K CA 2.398 58.577 56.287 -0.180 0.000 0.937 32 K CB -0.273 32.136 32.500 -0.152 0.000 0.719 32 K HN 0.370 nan 8.250 nan 0.000 0.454 33 A N 0.927 123.458 122.820 -0.481 0.000 1.845 33 A HA -0.168 4.152 4.320 0.000 0.000 0.215 33 A C 2.090 179.431 177.584 -0.405 0.000 1.195 33 A CA 1.522 53.171 52.037 -0.648 0.000 0.616 33 A CB -0.776 17.319 19.000 -1.509 0.000 0.832 33 A HN 0.368 nan 8.150 nan 0.000 0.443 34 L N 0.018 121.025 121.223 -0.360 0.000 2.043 34 L HA -0.180 4.160 4.340 0.000 0.000 0.212 34 L C 2.560 179.341 176.870 -0.148 0.000 1.075 34 L CA 1.797 56.505 54.840 -0.219 0.000 0.752 34 L CB -0.717 41.239 42.059 -0.172 0.000 0.891 34 L HN 0.246 nan 8.230 nan 0.000 0.432 35 V N -0.536 119.302 119.914 -0.128 0.000 2.214 35 V HA -0.349 3.771 4.120 0.000 0.000 0.245 35 V C 2.455 178.497 176.094 -0.087 0.000 1.047 35 V CA 2.047 64.304 62.300 -0.072 0.000 0.998 35 V CB -0.899 30.889 31.823 -0.059 0.000 0.633 35 V HN 0.580 nan 8.190 nan 0.000 0.446 36 E N 0.362 120.501 120.200 -0.102 0.000 2.055 36 E HA -0.325 4.025 4.350 0.000 0.000 0.209 36 E C 2.244 178.791 176.600 -0.089 0.000 1.036 36 E CA 2.633 58.981 56.400 -0.086 0.000 0.849 36 E CB -0.345 29.300 29.700 -0.090 0.000 0.767 36 E HN 0.618 nan 8.360 nan 0.000 0.461 37 I N 0.314 120.822 120.570 -0.104 0.000 2.657 37 I HA -0.259 3.911 4.170 0.000 0.000 0.261 37 I C 2.042 178.084 176.117 -0.124 0.000 1.212 37 I CA 1.078 62.326 61.300 -0.087 0.000 1.453 37 I CB -0.095 37.866 38.000 -0.066 0.000 1.092 37 I HN 0.297 nan 8.210 nan 0.000 0.452 38 C N 0.450 119.657 119.300 -0.156 0.000 2.519 38 C HA -0.040 4.420 4.460 0.000 0.000 0.281 38 C C 2.672 177.515 174.990 -0.244 0.000 1.331 38 C CA 1.199 60.060 59.018 -0.261 0.000 1.725 38 C CB -0.732 26.797 27.740 -0.352 0.000 2.079 38 C HN 0.549 nan 8.230 nan 0.000 0.496 39 T N 0.782 115.259 114.554 -0.128 0.000 2.544 39 T HA -0.262 4.088 4.350 0.000 0.000 0.264 39 T C 1.567 176.220 174.700 -0.077 0.000 1.096 39 T CA 2.067 64.131 62.100 -0.059 0.000 1.181 39 T CB -0.479 68.371 68.868 -0.030 0.000 0.864 39 T HN 0.498 nan 8.240 nan 0.000 0.415 40 E N 0.269 120.423 120.200 -0.077 0.000 2.455 40 E HA -0.000 4.350 4.350 0.000 0.000 0.202 40 E C 1.854 178.390 176.600 -0.107 0.000 1.045 40 E CA 0.694 57.052 56.400 -0.071 0.000 0.872 40 E CB -0.278 29.392 29.700 -0.050 0.000 0.792 40 E HN 0.500 nan 8.360 nan 0.000 0.542 41 M N -0.992 118.510 119.600 -0.162 0.000 2.486 41 M HA -0.009 4.471 4.480 0.000 0.000 0.264 41 M C 1.871 178.035 176.300 -0.228 0.000 1.125 41 M CA 0.895 56.047 55.300 -0.246 0.000 1.144 41 M CB 0.167 32.567 32.600 -0.334 0.000 1.353 41 M HN 0.031 nan 8.290 nan 0.000 0.466 42 E N 1.145 121.246 120.200 -0.165 0.000 2.072 42 E HA -0.114 4.236 4.350 0.000 0.000 0.190 42 E C 1.617 178.176 176.600 -0.068 0.000 0.982 42 E CA 1.531 57.878 56.400 -0.088 0.000 0.803 42 E CB 0.015 29.728 29.700 0.021 0.000 0.755 42 E HN 0.253 nan 8.360 nan 0.000 0.453 43 K N 0.551 120.915 120.400 -0.060 0.000 1.971 43 K HA -0.189 4.131 4.320 0.000 0.000 0.221 43 K C 2.078 178.647 176.600 -0.052 0.000 1.050 43 K CA 2.006 58.266 56.287 -0.046 0.000 0.967 43 K CB -0.318 32.158 32.500 -0.039 0.000 0.733 43 K HN 0.245 nan 8.250 nan 0.000 0.445 44 E N -0.067 120.095 120.200 -0.063 0.000 2.501 44 E HA -0.098 4.252 4.350 0.000 0.000 0.203 44 E C 0.661 177.220 176.600 -0.069 0.000 1.072 44 E CA 0.426 56.793 56.400 -0.056 0.000 0.885 44 E CB -0.283 29.383 29.700 -0.057 0.000 0.813 44 E HN 0.591 nan 8.360 nan 0.000 0.556 45 G N 1.838 110.587 108.800 -0.085 0.000 2.273 45 G HA2 -0.349 3.611 3.960 0.000 0.000 0.280 45 G HA3 -0.349 3.611 3.960 0.000 0.000 0.280 45 G C 0.616 175.445 174.900 -0.118 0.000 1.047 45 G CA 0.800 45.848 45.100 -0.087 0.000 0.869 45 G HN 0.300 nan 8.290 nan 0.000 0.502 46 K N -1.528 118.752 120.400 -0.200 0.000 2.243 46 K HA 0.268 4.588 4.320 0.000 0.000 0.201 46 K C 0.895 177.297 176.600 -0.330 0.000 1.051 46 K CA 0.463 56.586 56.287 -0.273 0.000 0.970 46 K CB 0.369 32.570 32.500 -0.498 0.000 0.755 46 K HN 0.411 nan 8.250 nan 0.000 0.465 47 I N -0.561 119.818 120.570 -0.319 0.000 3.067 47 I HA 0.191 4.361 4.170 0.000 0.000 0.312 47 I C -0.865 175.178 176.117 -0.124 0.000 1.073 47 I CA -0.902 60.215 61.300 -0.304 0.000 1.016 47 I CB 2.420 40.169 38.000 -0.419 0.000 1.227 47 I HN -0.251 nan 8.210 nan 0.000 0.456 48 S N 2.464 118.133 115.700 -0.051 0.000 2.540 48 S HA 0.503 4.973 4.470 0.000 0.000 0.275 48 S C -0.805 173.774 174.600 -0.034 0.000 1.123 48 S CA -1.002 57.183 58.200 -0.024 0.000 0.907 48 S CB 1.984 65.146 63.200 -0.063 0.000 1.081 48 S HN 0.314 nan 8.310 nan 0.000 0.476 49 K N 1.905 122.231 120.400 -0.123 0.000 2.219 49 K HA 0.538 4.858 4.320 0.000 0.000 0.258 49 K C -0.135 176.312 176.600 -0.255 0.000 1.008 49 K CA -0.093 55.981 56.287 -0.355 0.000 0.928 49 K CB 0.356 32.637 32.500 -0.366 0.000 0.983 49 K HN 0.693 nan 8.250 nan 0.000 0.484 50 I N -3.100 117.293 120.570 -0.295 0.000 3.093 50 I HA 0.545 4.715 4.170 0.000 0.000 0.308 50 I C -0.225 175.776 176.117 -0.193 0.000 1.303 50 I CA -1.092 60.090 61.300 -0.197 0.000 0.975 50 I CB 2.020 39.923 38.000 -0.161 0.000 1.286 50 I HN 0.614 nan 8.210 nan 0.000 0.459 51 G N 1.395 110.113 108.800 -0.137 0.000 2.990 51 G HA2 0.617 4.577 3.960 0.000 0.000 0.208 51 G HA3 0.617 4.577 3.960 0.000 0.000 0.208 51 G C -2.343 172.504 174.900 -0.089 0.000 1.334 51 G CA -1.251 43.778 45.100 -0.118 0.000 1.024 51 G HN 0.469 nan 8.290 nan 0.000 0.574 52 P HA -0.093 nan 4.420 nan 0.000 0.216 52 P C 1.763 179.033 177.300 -0.050 0.000 1.150 52 P CA 1.530 64.595 63.100 -0.058 0.000 0.837 52 P CB 0.103 31.771 31.700 -0.053 0.000 0.786 53 E N -0.235 119.935 120.200 -0.050 0.000 2.339 53 E HA -0.223 4.127 4.350 0.000 0.000 0.201 53 E C 0.487 177.071 176.600 -0.027 0.000 1.015 53 E CA 1.148 57.524 56.400 -0.040 0.000 0.841 53 E CB -1.291 28.384 29.700 -0.042 0.000 0.754 53 E HN 0.257 nan 8.360 nan 0.000 0.508 54 N N 2.107 120.794 118.700 -0.021 0.000 2.462 54 N HA 0.080 4.820 4.740 0.000 0.000 0.242 54 N C -1.777 173.757 175.510 0.040 0.000 1.010 54 N CA -1.904 51.165 53.050 0.032 0.000 0.939 54 N CB 1.398 39.892 38.487 0.011 0.000 1.127 54 N HN -0.084 nan 8.380 nan 0.000 0.509 55 P HA -0.004 nan 4.420 nan 0.000 0.242 55 P C -0.525 176.621 177.300 -0.257 0.000 1.197 55 P CA 0.503 63.497 63.100 -0.177 0.000 0.765 55 P CB 0.064 31.576 31.700 -0.314 0.000 0.936 56 Y N 0.396 120.684 120.300 -0.021 0.000 2.593 56 Y HA 0.578 5.128 4.550 0.000 0.000 0.330 56 Y C 1.045 176.953 175.900 0.014 0.000 1.223 56 Y CA -0.754 57.354 58.100 0.014 0.000 1.350 56 Y CB 0.440 38.922 38.460 0.037 0.000 1.499 56 Y HN -0.121 nan 8.280 nan 0.000 0.554 57 N N -2.303 116.540 118.700 0.238 0.000 3.501 57 N HA 0.558 5.298 4.740 0.000 0.000 0.235 57 N C -2.072 173.505 175.510 0.112 0.000 1.442 57 N CA -0.483 52.651 53.050 0.140 0.000 0.872 57 N CB 1.581 40.114 38.487 0.078 0.000 1.414 57 N HN 0.639 nan 8.380 nan 0.000 0.485 58 T N 0.764 115.347 114.554 0.049 0.000 2.886 58 T HA 0.498 4.848 4.350 0.000 0.000 0.330 58 T C -3.099 171.494 174.700 -0.177 0.000 1.488 58 T CA -0.521 61.537 62.100 -0.070 0.000 1.054 58 T CB 2.306 71.067 68.868 -0.178 0.000 1.348 58 T HN 0.388 nan 8.240 nan 0.000 0.489 59 P HA 0.675 nan 4.420 nan 0.000 0.287 59 P C -1.237 175.733 177.300 -0.550 0.000 1.270 59 P CA -0.664 62.100 63.100 -0.560 0.000 0.844 59 P CB 1.510 32.574 31.700 -1.061 0.000 1.068 60 V N -0.673 118.930 119.914 -0.519 0.000 3.078 60 V HA 0.905 5.025 4.120 0.000 0.000 0.311 60 V C -0.712 175.299 176.094 -0.139 0.000 1.138 60 V CA -0.924 61.167 62.300 -0.348 0.000 1.007 60 V CB 1.656 33.185 31.823 -0.490 0.000 1.045 60 V HN 0.719 nan 8.190 nan 0.000 0.432 61 F N -0.644 119.151 119.950 -0.258 0.000 2.807 61 F HA 1.015 5.543 4.527 0.000 0.000 0.316 61 F C -0.667 175.104 175.800 -0.049 0.000 1.162 61 F CA -0.869 57.062 58.000 -0.115 0.000 0.910 61 F CB 0.799 39.826 39.000 0.045 0.000 1.314 61 F HN 1.068 nan 8.300 nan 0.000 0.454 62 A N 1.258 123.996 122.820 -0.137 0.000 2.469 62 A HA 0.917 5.237 4.320 0.000 0.000 0.299 62 A C -1.263 176.481 177.584 0.267 0.000 1.098 62 A CA -0.763 51.219 52.037 -0.091 0.000 0.737 62 A CB 1.629 20.623 19.000 -0.009 0.000 1.312 62 A HN 1.309 nan 8.150 nan 0.000 0.414 63 I N -1.291 119.441 120.570 0.271 0.000 2.478 63 I HA 0.508 4.678 4.170 0.000 0.000 0.287 63 I C -0.289 175.799 176.117 -0.049 0.000 1.042 63 I CA -0.739 60.682 61.300 0.202 0.000 1.067 63 I CB 1.944 40.027 38.000 0.139 0.000 1.233 63 I HN 0.656 nan 8.210 nan 0.000 0.431 64 K N 6.893 126.874 120.400 -0.697 0.000 2.167 64 K HA 0.198 4.518 4.320 0.000 0.000 0.275 64 K C -0.215 176.087 176.600 -0.497 0.000 1.103 64 K CA -0.338 55.267 56.287 -1.136 0.000 0.963 64 K CB 0.321 31.754 32.500 -1.778 0.000 1.243 64 K HN 0.575 nan 8.250 nan 0.000 0.407 65 K N 3.213 123.436 120.400 -0.294 0.000 2.511 65 K HA -0.107 4.213 4.320 0.000 0.000 0.280 65 K C 0.596 177.086 176.600 -0.183 0.000 1.008 65 K CA 0.525 56.696 56.287 -0.193 0.000 1.050 65 K CB 0.600 33.007 32.500 -0.155 0.000 0.889 65 K HN 0.495 nan 8.250 nan 0.000 0.484 66 K N 1.587 121.909 120.400 -0.130 0.000 2.305 66 K HA -0.120 4.200 4.320 0.000 0.000 0.199 66 K C 1.416 177.989 176.600 -0.045 0.000 1.047 66 K CA 0.595 56.838 56.287 -0.073 0.000 0.976 66 K CB 0.084 32.567 32.500 -0.028 0.000 0.765 66 K HN 0.555 nan 8.250 nan 0.000 0.474 67 D N 1.102 121.434 120.400 -0.113 0.000 2.133 67 D HA -0.147 4.494 4.640 0.000 0.000 0.195 67 D C 1.245 177.461 176.300 -0.140 0.000 0.997 67 D CA 1.767 55.644 54.000 -0.206 0.000 0.840 67 D CB 0.166 40.774 40.800 -0.320 0.000 0.947 67 D HN 0.199 nan 8.370 nan 0.000 0.452 68 S N -3.295 112.334 115.700 -0.119 0.000 2.960 68 S HA 0.153 4.623 4.470 0.000 0.000 0.256 68 S C 0.412 174.966 174.600 -0.076 0.000 1.017 68 S CA 0.443 58.591 58.200 -0.088 0.000 1.144 68 S CB 0.033 63.175 63.200 -0.097 0.000 1.109 68 S HN 0.054 nan 8.310 nan 0.000 0.638 69 T N 1.721 116.214 114.554 -0.101 0.000 4.386 69 T HA -0.140 4.210 4.350 0.000 0.000 0.320 69 T C -0.336 174.282 174.700 -0.137 0.000 0.916 69 T CA 1.269 63.293 62.100 -0.127 0.000 2.028 69 T CB -1.301 67.527 68.868 -0.067 0.000 1.935 69 T HN 0.445 nan 8.240 nan 0.000 0.894 70 K N 0.186 120.514 120.400 -0.120 0.000 2.323 70 K HA 0.353 4.673 4.320 0.000 0.000 0.259 70 K C -0.056 176.531 176.600 -0.021 0.000 0.947 70 K CA -0.624 55.641 56.287 -0.037 0.000 0.819 70 K CB 1.154 33.657 32.500 0.005 0.000 1.109 70 K HN 0.249 nan 8.250 nan 0.000 0.429 71 W N 1.815 123.100 121.300 -0.025 0.000 2.187 71 W HA 0.067 4.727 4.660 0.000 0.000 0.348 71 W C 1.029 177.520 176.519 -0.047 0.000 1.282 71 W CA 0.130 57.454 57.345 -0.036 0.000 1.271 71 W CB 0.341 29.780 29.460 -0.034 0.000 1.170 71 W HN 0.376 nan 8.180 nan 0.000 0.583 72 R N 2.773 123.415 120.500 0.237 0.000 2.514 72 R HA 0.248 4.588 4.340 0.000 0.000 0.296 72 R C -0.766 175.546 176.300 0.020 0.000 1.012 72 R CA -0.864 55.288 56.100 0.086 0.000 0.897 72 R CB 0.992 31.302 30.300 0.017 0.000 1.184 72 R HN 0.433 nan 8.270 nan 0.000 0.440 73 K N 3.857 124.244 120.400 -0.022 0.000 2.355 73 K HA 0.239 4.559 4.320 0.000 0.000 0.270 73 K C -0.967 175.504 176.600 -0.215 0.000 1.003 73 K CA -0.109 56.095 56.287 -0.139 0.000 0.957 73 K CB 0.545 32.971 32.500 -0.123 0.000 0.939 73 K HN 0.604 nan 8.250 nan 0.000 0.482 74 L N 4.394 125.359 121.223 -0.430 0.000 2.439 74 L HA 0.322 4.662 4.340 0.000 0.000 0.270 74 L C -1.304 175.290 176.870 -0.459 0.000 0.972 74 L CA -1.040 53.508 54.840 -0.486 0.000 0.836 74 L CB 2.137 43.694 42.059 -0.836 0.000 1.255 74 L HN 0.394 nan 8.230 nan 0.000 0.404 75 V N 2.034 121.760 119.914 -0.313 0.000 2.398 75 V HA 0.157 4.277 4.120 0.000 0.000 0.286 75 V C 0.049 175.934 176.094 -0.349 0.000 1.026 75 V CA -0.533 61.464 62.300 -0.504 0.000 0.868 75 V CB 1.749 33.061 31.823 -0.851 0.000 0.982 75 V HN 0.634 nan 8.190 nan 0.000 0.443 76 D N 3.600 123.852 120.400 -0.247 0.000 3.032 76 D HA 0.106 4.746 4.640 0.000 0.000 0.241 76 D C 0.690 176.922 176.300 -0.114 0.000 1.196 76 D CA -0.208 53.777 54.000 -0.026 0.000 0.927 76 D CB -0.444 40.468 40.800 0.186 0.000 1.129 76 D HN 0.411 nan 8.370 nan 0.000 0.458 77 F N 0.483 120.455 119.950 0.036 0.000 2.699 77 F HA 0.051 4.578 4.527 0.000 0.000 0.299 77 F C 1.969 177.799 175.800 0.049 0.000 1.316 77 F CA 0.246 58.268 58.000 0.037 0.000 1.452 77 F CB -0.352 38.681 39.000 0.055 0.000 1.098 77 F HN 0.156 nan 8.300 nan 0.000 0.543 78 R N -0.114 120.461 120.500 0.126 0.000 2.081 78 R HA -0.135 4.205 4.340 0.000 0.000 0.235 78 R C 2.120 178.471 176.300 0.085 0.000 1.131 78 R CA 1.231 57.366 56.100 0.058 0.000 0.960 78 R CB -0.153 30.109 30.300 -0.064 0.000 0.856 78 R HN 0.223 nan 8.270 nan 0.000 0.436 79 E N 0.919 121.174 120.200 0.092 0.000 2.007 79 E HA -0.197 4.153 4.350 0.000 0.000 0.194 79 E C 2.006 178.694 176.600 0.146 0.000 0.999 79 E CA 0.924 57.384 56.400 0.101 0.000 0.811 79 E CB -0.538 29.221 29.700 0.098 0.000 0.762 79 E HN 0.098 nan 8.360 nan 0.000 0.450 80 L N 2.427 123.769 121.223 0.199 0.000 1.990 80 L HA -0.206 4.134 4.340 0.000 0.000 0.213 80 L C 1.645 178.682 176.870 0.279 0.000 1.072 80 L CA 1.861 56.834 54.840 0.221 0.000 0.755 80 L CB -1.061 41.154 42.059 0.259 0.000 0.889 80 L HN 0.051 nan 8.230 nan 0.000 0.432 81 N N -0.067 118.809 118.700 0.292 0.000 2.192 81 N HA -0.252 4.488 4.740 0.000 0.000 0.188 81 N C 1.887 177.538 175.510 0.235 0.000 1.013 81 N CA 1.595 54.765 53.050 0.201 0.000 0.863 81 N CB -0.180 38.340 38.487 0.055 0.000 0.990 81 N HN 0.520 nan 8.380 nan 0.000 0.430 82 K N 0.868 121.384 120.400 0.194 0.000 2.044 82 K HA 0.050 4.370 4.320 0.000 0.000 0.204 82 K C 1.710 178.408 176.600 0.164 0.000 1.049 82 K CA 0.480 56.874 56.287 0.179 0.000 0.945 82 K CB 0.179 32.746 32.500 0.111 0.000 0.724 82 K HN -0.007 nan 8.250 nan 0.000 0.440 83 R N 0.550 121.134 120.500 0.142 0.000 2.249 83 R HA -0.069 4.271 4.340 0.000 0.000 0.230 83 R C 0.664 177.029 176.300 0.108 0.000 1.121 83 R CA 1.169 57.330 56.100 0.103 0.000 0.997 83 R CB -0.612 29.731 30.300 0.071 0.000 0.867 83 R HN 0.331 nan 8.270 nan 0.000 0.465 84 T N -2.844 111.818 114.554 0.181 0.000 2.847 84 T HA 0.419 4.769 4.350 0.000 0.000 0.291 84 T C 0.118 174.968 174.700 0.250 0.000 0.998 84 T CA -0.790 61.413 62.100 0.171 0.000 0.967 84 T CB 2.358 71.347 68.868 0.201 0.000 0.954 84 T HN 0.103 nan 8.240 nan 0.000 0.441 85 Q N 1.413 121.281 119.800 0.113 0.000 1.818 85 Q HA 0.077 4.417 4.340 0.000 0.000 0.183 85 Q C 0.320 176.158 176.000 -0.271 0.000 0.734 85 Q CA -0.128 55.605 55.803 -0.117 0.000 0.833 85 Q CB 0.711 29.371 28.738 -0.129 0.000 1.217 85 Q HN 0.684 nan 8.270 nan 0.000 0.401 86 D N 0.370 120.720 120.400 -0.085 0.000 2.183 86 D HA -0.092 4.548 4.640 0.000 0.000 0.203 86 D C 1.266 177.513 176.300 -0.088 0.000 0.969 86 D CA 0.609 54.547 54.000 -0.104 0.000 0.842 86 D CB -0.002 40.779 40.800 -0.032 0.000 0.957 86 D HN 0.212 nan 8.370 nan 0.000 0.484 87 F N 1.910 121.768 119.950 -0.153 0.000 2.008 87 F HA -0.276 4.251 4.527 0.000 0.000 0.297 87 F C 2.386 178.137 175.800 -0.082 0.000 1.156 87 F CA 2.116 60.059 58.000 -0.095 0.000 1.191 87 F CB -0.522 38.453 39.000 -0.042 0.000 0.955 87 F HN 0.115 nan 8.300 nan 0.000 0.497 88 W N 0.221 121.539 121.300 0.030 0.000 2.494 88 W HA 0.052 4.712 4.660 0.000 0.000 0.286 88 W C 1.864 178.337 176.519 -0.077 0.000 1.218 88 W CA 0.994 58.277 57.345 -0.103 0.000 1.313 88 W CB -1.259 28.156 29.460 -0.075 0.000 1.105 88 W HN 0.265 nan 8.180 nan 0.000 0.561 89 E N 1.006 120.701 120.200 -0.842 0.000 2.122 89 E HA -0.087 4.263 4.350 0.000 0.000 0.190 89 E C 2.111 178.523 176.600 -0.313 0.000 0.977 89 E CA 1.084 57.086 56.400 -0.663 0.000 0.820 89 E CB 0.286 29.338 29.700 -1.081 0.000 0.770 89 E HN 0.045 nan 8.360 nan 0.000 0.462 90 V N 0.402 120.133 119.914 -0.304 0.000 2.465 90 V HA -0.119 4.001 4.120 0.000 0.000 0.230 90 V C 2.189 178.196 176.094 -0.145 0.000 1.084 90 V CA 0.996 63.184 62.300 -0.186 0.000 1.092 90 V CB -0.824 30.899 31.823 -0.168 0.000 0.730 90 V HN 0.145 nan 8.190 nan 0.000 0.491 91 Q N 0.012 119.716 119.800 -0.160 0.000 2.096 91 Q HA -0.125 4.215 4.340 0.000 0.000 0.208 91 Q C 0.556 176.455 176.000 -0.169 0.000 0.993 91 Q CA 1.644 57.352 55.803 -0.159 0.000 0.862 91 Q CB -0.062 28.561 28.738 -0.193 0.000 0.915 91 Q HN 0.516 nan 8.270 nan 0.000 0.416 92 L N -0.182 120.919 121.223 -0.203 0.000 2.725 92 L HA 0.400 4.741 4.340 0.000 0.000 0.270 92 L C 0.009 176.843 176.870 -0.060 0.000 1.422 92 L CA -0.868 53.878 54.840 -0.157 0.000 0.770 92 L CB 1.091 42.992 42.059 -0.263 0.000 1.081 92 L HN -0.033 nan 8.230 nan 0.000 0.527 93 G N 0.857 109.646 108.800 -0.017 0.000 2.406 93 G HA2 0.515 4.475 3.960 0.000 0.000 0.251 93 G HA3 0.515 4.475 3.960 0.000 0.000 0.251 93 G C -0.147 174.817 174.900 0.107 0.000 1.271 93 G CA -0.305 44.839 45.100 0.073 0.000 0.859 93 G HN 0.286 nan 8.290 nan 0.000 0.540 94 I N 3.570 124.243 120.570 0.171 0.000 2.291 94 I HA 0.141 4.311 4.170 0.000 0.000 0.292 94 I C -1.667 174.623 176.117 0.288 0.000 1.064 94 I CA -1.450 59.953 61.300 0.172 0.000 1.269 94 I CB 1.133 39.201 38.000 0.114 0.000 1.418 94 I HN 0.283 nan 8.210 nan 0.000 0.485 95 P HA -0.121 nan 4.420 nan 0.000 0.269 95 P C -0.765 176.777 177.300 0.403 0.000 1.200 95 P CA 0.416 63.676 63.100 0.267 0.000 0.779 95 P CB 0.311 32.115 31.700 0.174 0.000 0.841 96 H N 1.019 120.204 119.070 0.191 0.000 2.469 96 H HA 0.419 4.975 4.556 0.000 0.000 0.342 96 H C -2.180 173.138 175.328 -0.017 0.000 1.115 96 H CA -2.158 53.908 56.048 0.031 0.000 1.204 96 H CB 0.586 30.314 29.762 -0.057 0.000 1.492 96 H HN 0.207 nan 8.280 nan 0.000 0.499 97 P HA 0.153 nan 4.420 nan 0.000 0.271 97 P C 0.226 177.390 177.300 -0.226 0.000 1.380 97 P CA 0.001 62.911 63.100 -0.316 0.000 0.992 97 P CB 0.704 32.212 31.700 -0.319 0.000 1.230 98 A N 4.137 126.952 122.820 -0.009 0.000 1.896 98 A HA -0.186 4.134 4.320 0.000 0.000 0.220 98 A C 2.146 179.730 177.584 0.000 0.000 1.206 98 A CA 2.220 54.294 52.037 0.062 0.000 0.647 98 A CB -1.601 17.437 19.000 0.063 0.000 0.828 98 A HN 0.525 nan 8.150 nan 0.000 0.455 99 G N -1.178 107.608 108.800 -0.023 0.000 2.848 99 G HA2 0.150 4.110 3.960 0.000 0.000 0.208 99 G HA3 0.150 4.110 3.960 0.000 0.000 0.208 99 G C 1.276 176.142 174.900 -0.057 0.000 1.152 99 G CA 0.459 45.541 45.100 -0.031 0.000 0.789 99 G HN 0.476 nan 8.290 nan 0.000 0.531 100 L N 0.813 121.972 121.223 -0.105 0.000 2.081 100 L HA -0.161 4.179 4.340 0.000 0.000 0.212 100 L C 3.081 179.894 176.870 -0.095 0.000 1.080 100 L CA 2.147 56.926 54.840 -0.102 0.000 0.754 100 L CB -0.122 41.826 42.059 -0.186 0.000 0.893 100 L HN 0.418 nan 8.230 nan 0.000 0.433 101 K N -0.350 119.991 120.400 -0.098 0.000 2.147 101 K HA -0.215 4.105 4.320 0.000 0.000 0.205 101 K C 1.669 178.209 176.600 -0.101 0.000 1.049 101 K CA 1.432 57.659 56.287 -0.101 0.000 0.936 101 K CB -0.332 32.119 32.500 -0.081 0.000 0.722 101 K HN 0.298 nan 8.250 nan 0.000 0.446 102 K N 0.845 121.204 120.400 -0.068 0.000 2.525 102 K HA 0.072 4.392 4.320 0.000 0.000 0.192 102 K C 0.176 176.739 176.600 -0.063 0.000 1.029 102 K CA 0.257 56.512 56.287 -0.053 0.000 1.029 102 K CB 0.210 32.694 32.500 -0.027 0.000 0.814 102 K HN 0.057 nan 8.250 nan 0.000 0.503 103 K N 1.005 121.357 120.400 -0.079 0.000 2.090 103 K HA 0.063 4.383 4.320 0.000 0.000 0.250 103 K C 1.050 177.581 176.600 -0.114 0.000 1.004 103 K CA 0.085 56.328 56.287 -0.072 0.000 0.919 103 K CB 1.086 33.559 32.500 -0.044 0.000 1.045 103 K HN 0.034 nan 8.250 nan 0.000 0.471 104 K N -0.837 119.495 120.400 -0.113 0.000 2.242 104 K HA 0.141 4.461 4.320 0.000 0.000 0.200 104 K C 0.334 176.844 176.600 -0.150 0.000 1.050 104 K CA 0.261 56.454 56.287 -0.155 0.000 0.981 104 K CB 0.386 32.789 32.500 -0.162 0.000 0.795 104 K HN 0.120 nan 8.250 nan 0.000 0.477 105 S N 0.821 116.420 115.700 -0.168 0.000 2.557 105 S HA 0.463 4.933 4.470 0.000 0.000 0.291 105 S C -1.772 172.652 174.600 -0.293 0.000 1.116 105 S CA -0.848 57.238 58.200 -0.190 0.000 0.992 105 S CB 2.279 65.192 63.200 -0.479 0.000 1.028 105 S HN 0.168 nan 8.310 nan 0.000 0.484 106 V N 3.817 123.671 119.914 -0.101 0.000 2.686 106 V HA 0.805 4.925 4.120 0.000 0.000 0.306 106 V C -0.875 175.331 176.094 0.187 0.000 1.065 106 V CA -0.039 62.315 62.300 0.089 0.000 0.894 106 V CB 2.026 33.892 31.823 0.071 0.000 1.004 106 V HN 0.877 nan 8.190 nan 0.000 0.424 107 T N 5.485 120.216 114.554 0.296 0.000 2.932 107 T HA 0.711 5.062 4.350 0.000 0.000 0.289 107 T C -0.474 174.254 174.700 0.047 0.000 1.039 107 T CA -0.398 61.818 62.100 0.194 0.000 1.024 107 T CB 1.727 70.722 68.868 0.210 0.000 1.090 107 T HN 1.250 nan 8.240 nan 0.000 0.496 108 V N 0.458 120.336 119.914 -0.060 0.000 2.459 108 V HA 0.732 4.852 4.120 0.000 0.000 0.295 108 V C -1.160 174.801 176.094 -0.222 0.000 1.029 108 V CA -0.988 61.158 62.300 -0.258 0.000 0.874 108 V CB 1.066 32.689 31.823 -0.333 0.000 0.985 108 V HN 0.522 nan 8.190 nan 0.000 0.438 109 L N 3.576 124.650 121.223 -0.249 0.000 2.322 109 L HA 0.539 4.879 4.340 0.000 0.000 0.281 109 L C 0.060 176.797 176.870 -0.222 0.000 1.014 109 L CA 0.012 54.728 54.840 -0.206 0.000 0.815 109 L CB 1.275 43.223 42.059 -0.185 0.000 1.247 109 L HN 0.915 nan 8.230 nan 0.000 0.421 110 D N 2.361 122.642 120.400 -0.198 0.000 2.608 110 D HA 0.018 4.658 4.640 0.000 0.000 0.224 110 D C 0.820 176.998 176.300 -0.203 0.000 1.123 110 D CA -0.161 53.727 54.000 -0.188 0.000 1.030 110 D CB 0.244 40.944 40.800 -0.167 0.000 1.093 110 D HN 0.285 nan 8.370 nan 0.000 0.497 111 V N 2.020 121.790 119.914 -0.240 0.000 3.297 111 V HA 0.303 4.423 4.120 0.000 0.000 0.357 111 V C 1.601 177.434 176.094 -0.436 0.000 1.238 111 V CA 0.317 62.423 62.300 -0.323 0.000 1.454 111 V CB -0.377 31.230 31.823 -0.359 0.000 1.159 111 V HN 0.316 nan 8.190 nan 0.000 0.435 112 G N 0.972 109.583 108.800 -0.315 0.000 2.433 112 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 112 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 112 G C 1.103 175.678 174.900 -0.541 0.000 1.186 112 G CA 0.964 45.882 45.100 -0.302 0.000 0.779 112 G HN 0.565 nan 8.290 nan 0.000 0.543 113 D N 1.225 121.298 120.400 -0.546 0.000 2.265 113 D HA -0.081 4.560 4.640 0.000 0.000 0.208 113 D C 2.719 178.716 176.300 -0.505 0.000 0.977 113 D CA 0.979 54.597 54.000 -0.637 0.000 0.871 113 D CB -0.272 40.378 40.800 -0.251 0.000 0.925 113 D HN 0.324 nan 8.370 nan 0.000 0.485 114 A N 0.222 122.688 122.820 -0.590 0.000 2.139 114 A HA -0.222 4.098 4.320 0.000 0.000 0.221 114 A C 1.588 178.762 177.584 -0.684 0.000 1.159 114 A CA 1.108 52.744 52.037 -0.669 0.000 0.662 114 A CB -0.700 17.647 19.000 -1.089 0.000 0.796 114 A HN 0.242 nan 8.150 nan 0.000 0.463 115 Y N -1.920 118.116 120.300 -0.439 0.000 2.397 115 Y HA 0.085 4.635 4.550 0.000 0.000 0.292 115 Y C 1.352 177.348 175.900 0.160 0.000 1.115 115 Y CA -0.018 57.985 58.100 -0.162 0.000 1.208 115 Y CB -0.493 37.863 38.460 -0.173 0.000 1.046 115 Y HN 0.317 nan 8.280 nan 0.000 0.552 116 F N 0.275 120.350 119.950 0.209 0.000 2.754 116 F HA -0.040 4.487 4.527 0.000 0.000 0.298 116 F C 1.296 177.187 175.800 0.151 0.000 1.234 116 F CA 0.292 58.392 58.000 0.168 0.000 1.460 116 F CB -1.462 37.601 39.000 0.105 0.000 1.120 116 F HN 0.010 nan 8.300 nan 0.000 0.592 117 S N -1.776 114.140 115.700 0.360 0.000 2.809 117 S HA 0.522 4.992 4.470 0.000 0.000 0.248 117 S C -0.388 174.378 174.600 0.277 0.000 1.071 117 S CA -0.395 57.972 58.200 0.278 0.000 1.059 117 S CB -0.176 63.176 63.200 0.252 0.000 0.923 117 S HN -0.134 nan 8.310 nan 0.000 0.516 118 V N 3.317 123.413 119.914 0.303 0.000 2.612 118 V HA 0.528 4.648 4.120 0.000 0.000 0.301 118 V C -2.632 173.603 176.094 0.234 0.000 1.059 118 V CA -1.950 60.513 62.300 0.272 0.000 0.886 118 V CB 2.535 34.568 31.823 0.350 0.000 1.007 118 V HN 0.231 nan 8.190 nan 0.000 0.426 119 P HA 0.166 nan 4.420 nan 0.000 0.271 119 P C -0.683 176.713 177.300 0.161 0.000 1.216 119 P CA -0.209 62.980 63.100 0.147 0.000 0.771 119 P CB 1.568 33.334 31.700 0.110 0.000 0.864 120 L N 3.356 124.669 121.223 0.150 0.000 2.371 120 L HA 0.315 4.655 4.340 0.000 0.000 0.272 120 L C 0.275 177.218 176.870 0.122 0.000 1.124 120 L CA -0.269 54.657 54.840 0.143 0.000 0.816 120 L CB -0.138 41.989 42.059 0.114 0.000 1.129 120 L HN 0.311 nan 8.230 nan 0.000 0.448 121 D N 3.002 123.484 120.400 0.137 0.000 2.658 121 D HA -0.118 4.522 4.640 0.000 0.000 0.230 121 D C 1.069 177.438 176.300 0.114 0.000 1.118 121 D CA 0.552 54.629 54.000 0.127 0.000 0.848 121 D CB 0.757 41.633 40.800 0.126 0.000 1.160 121 D HN 0.616 nan 8.370 nan 0.000 0.497 122 E N 3.086 123.334 120.200 0.080 0.000 2.068 122 E HA -0.244 4.106 4.350 0.000 0.000 0.207 122 E C 1.171 177.790 176.600 0.031 0.000 1.032 122 E CA 1.630 58.058 56.400 0.047 0.000 0.839 122 E CB 0.011 29.735 29.700 0.039 0.000 0.758 122 E HN 0.673 nan 8.360 nan 0.000 0.457 123 D N -0.418 120.017 120.400 0.058 0.000 2.091 123 D HA -0.122 4.518 4.640 0.000 0.000 0.199 123 D C 1.768 178.080 176.300 0.019 0.000 0.980 123 D CA 0.366 54.385 54.000 0.031 0.000 0.831 123 D CB -0.576 40.269 40.800 0.076 0.000 0.987 123 D HN 0.143 nan 8.370 nan 0.000 0.460 124 F N 1.965 121.909 119.950 -0.010 0.000 2.608 124 F HA -0.118 4.409 4.527 0.000 0.000 0.293 124 F C 1.896 177.661 175.800 -0.058 0.000 1.163 124 F CA 0.560 58.605 58.000 0.075 0.000 1.488 124 F CB 0.075 39.081 39.000 0.010 0.000 1.116 124 F HN -0.176 nan 8.300 nan 0.000 0.613 125 R N 0.451 120.825 120.500 -0.211 0.000 2.173 125 R HA -0.064 4.276 4.340 0.000 0.000 0.208 125 R C 2.303 178.375 176.300 -0.380 0.000 1.035 125 R CA 1.078 57.017 56.100 -0.269 0.000 1.004 125 R CB -0.208 30.018 30.300 -0.124 0.000 0.917 125 R HN 0.392 nan 8.270 nan 0.000 0.462 126 K N 0.258 120.332 120.400 -0.544 0.000 2.103 126 K HA -0.178 4.142 4.320 0.000 0.000 0.207 126 K C 1.311 177.531 176.600 -0.633 0.000 1.048 126 K CA 1.572 57.517 56.287 -0.572 0.000 0.930 126 K CB -0.507 31.575 32.500 -0.697 0.000 0.716 126 K HN 0.160 nan 8.250 nan 0.000 0.444 127 Y N 2.769 122.643 120.300 -0.711 0.000 2.315 127 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 127 Y C 2.661 178.323 175.900 -0.397 0.000 1.154 127 Y CA 1.518 59.190 58.100 -0.714 0.000 1.229 127 Y CB -0.960 36.915 38.460 -0.974 0.000 0.980 127 Y HN 0.372 nan 8.280 nan 0.000 0.540 128 T N -2.136 112.291 114.554 -0.213 0.000 3.169 128 T HA 0.458 4.808 4.350 0.000 0.000 0.250 128 T C 0.905 175.786 174.700 0.303 0.000 1.111 128 T CA 0.043 62.180 62.100 0.062 0.000 1.010 128 T CB -0.703 68.093 68.868 -0.120 0.000 0.984 128 T HN 0.252 nan 8.240 nan 0.000 0.537 129 A N 1.676 124.580 122.820 0.139 0.000 2.555 129 A HA 0.497 4.817 4.320 0.000 0.000 0.233 129 A C 0.029 177.765 177.584 0.254 0.000 1.060 129 A CA -0.203 51.909 52.037 0.126 0.000 0.759 129 A CB -0.521 18.504 19.000 0.042 0.000 0.995 129 A HN 0.862 nan 8.150 nan 0.000 0.506 130 F N -1.041 118.959 119.950 0.083 0.000 2.685 130 F HA 0.857 5.384 4.527 0.000 0.000 0.315 130 F C -0.318 175.504 175.800 0.035 0.000 1.126 130 F CA -0.740 57.271 58.000 0.019 0.000 0.950 130 F CB 1.303 40.292 39.000 -0.019 0.000 1.360 130 F HN 0.465 nan 8.300 nan 0.000 0.469 131 T N 1.670 116.412 114.554 0.314 0.000 2.896 131 T HA 0.638 4.988 4.350 0.000 0.000 0.297 131 T C -1.111 173.703 174.700 0.190 0.000 1.108 131 T CA -0.642 61.553 62.100 0.158 0.000 1.004 131 T CB 2.050 70.941 68.868 0.039 0.000 1.159 131 T HN 0.602 nan 8.240 nan 0.000 0.499 132 I N 2.697 123.344 120.570 0.129 0.000 2.418 132 I HA 0.348 4.518 4.170 0.000 0.000 0.287 132 I C -2.375 173.759 176.117 0.029 0.000 1.008 132 I CA -2.524 58.831 61.300 0.093 0.000 1.104 132 I CB 2.311 40.391 38.000 0.133 0.000 1.264 132 I HN 0.342 nan 8.210 nan 0.000 0.438 133 P HA 0.046 nan 4.420 nan 0.000 0.271 133 P C -0.788 176.509 177.300 -0.005 0.000 1.244 133 P CA -0.288 62.809 63.100 -0.005 0.000 0.793 133 P CB 0.608 32.303 31.700 -0.008 0.000 0.984 134 S N 0.794 116.490 115.700 -0.007 0.000 2.647 134 S HA 0.524 4.994 4.470 0.000 0.000 0.300 134 S C -0.308 174.287 174.600 -0.008 0.000 1.129 134 S CA -0.928 57.266 58.200 -0.010 0.000 1.029 134 S CB -0.432 62.761 63.200 -0.012 0.000 1.007 134 S HN 0.324 nan 8.310 nan 0.000 0.484 135 I N 3.044 123.609 120.570 -0.009 0.000 2.919 135 I HA 0.272 4.442 4.170 0.000 0.000 0.303 135 I C 1.051 177.165 176.117 -0.005 0.000 1.221 135 I CA 0.533 61.830 61.300 -0.006 0.000 1.444 135 I CB -0.514 37.482 38.000 -0.006 0.000 1.331 135 I HN 0.951 nan 8.210 nan 0.000 0.572 136 N N 3.318 122.017 118.700 -0.002 0.000 2.653 136 N HA -0.338 4.402 4.740 0.000 0.000 0.248 136 N C -0.133 175.375 175.510 -0.004 0.000 1.154 136 N CA 1.454 54.503 53.050 -0.002 0.000 0.780 136 N CB -1.118 37.368 38.487 -0.002 0.000 1.155 136 N HN 0.888 nan 8.380 nan 0.000 0.570 137 N N -0.829 117.868 118.700 -0.005 0.000 2.727 137 N HA -0.228 4.512 4.740 0.000 0.000 0.251 137 N C 0.638 176.143 175.510 -0.009 0.000 1.040 137 N CA 1.197 54.242 53.050 -0.007 0.000 0.712 137 N CB -1.211 37.272 38.487 -0.005 0.000 0.912 137 N HN 0.816 nan 8.380 nan 0.000 0.545 138 E N -0.317 119.877 120.200 -0.010 0.000 2.106 138 E HA -0.113 4.237 4.350 0.000 0.000 0.192 138 E C 0.761 177.352 176.600 -0.015 0.000 0.984 138 E CA 1.522 57.915 56.400 -0.012 0.000 0.806 138 E CB 0.311 30.004 29.700 -0.012 0.000 0.750 138 E HN 0.580 nan 8.360 nan 0.000 0.458 139 T N -2.202 112.341 114.554 -0.018 0.000 2.843 139 T HA 0.476 4.826 4.350 0.000 0.000 0.302 139 T C -2.765 171.920 174.700 -0.025 0.000 1.232 139 T CA -1.819 60.267 62.100 -0.023 0.000 1.009 139 T CB 1.581 70.433 68.868 -0.027 0.000 1.254 139 T HN -0.225 nan 8.240 nan 0.000 0.504 140 P HA 0.361 nan 4.420 nan 0.000 0.276 140 P C 0.392 177.669 177.300 -0.038 0.000 1.264 140 P CA -0.114 62.965 63.100 -0.035 0.000 0.815 140 P CB -0.157 31.517 31.700 -0.045 0.000 1.121 141 G N -0.268 108.507 108.800 -0.041 0.000 2.476 141 G HA2 0.449 4.409 3.960 0.000 0.000 0.269 141 G HA3 0.449 4.409 3.960 0.000 0.000 0.269 141 G C -0.722 174.136 174.900 -0.071 0.000 1.195 141 G CA -0.329 44.747 45.100 -0.039 0.000 0.843 141 G HN 0.296 nan 8.290 nan 0.000 0.545 142 I N 1.512 122.045 120.570 -0.061 0.000 2.306 142 I HA 0.322 4.492 4.170 0.000 0.000 0.288 142 I C 0.670 176.662 176.117 -0.208 0.000 1.036 142 I CA -0.517 60.697 61.300 -0.143 0.000 1.221 142 I CB 0.644 38.616 38.000 -0.047 0.000 1.385 142 I HN 0.405 nan 8.210 nan 0.000 0.472 143 R N 5.646 125.935 120.500 -0.353 0.000 2.573 143 R HA 0.733 5.073 4.340 0.000 0.000 0.272 143 R C -1.242 174.660 176.300 -0.663 0.000 1.009 143 R CA -0.604 55.280 56.100 -0.359 0.000 1.059 143 R CB 1.609 31.770 30.300 -0.232 0.000 1.112 143 R HN 0.370 nan 8.270 nan 0.000 0.517 144 Y N -0.740 119.196 120.300 -0.606 0.000 2.705 144 Y HA 0.242 4.792 4.550 0.000 0.000 0.332 144 Y C -0.524 175.042 175.900 -0.557 0.000 1.221 144 Y CA -1.011 56.703 58.100 -0.643 0.000 1.059 144 Y CB 2.183 40.096 38.460 -0.911 0.000 1.298 144 Y HN 0.552 nan 8.280 nan 0.000 0.459 145 Q N -0.479 119.240 119.800 -0.134 0.000 2.482 145 Q HA 0.519 4.859 4.340 0.000 0.000 0.286 145 Q C -2.244 173.783 176.000 0.044 0.000 1.007 145 Q CA -1.103 54.702 55.803 0.003 0.000 0.801 145 Q CB 2.115 30.829 28.738 -0.040 0.000 1.455 145 Q HN 0.595 nan 8.270 nan 0.000 0.398 146 Y N 1.190 121.491 120.300 0.000 0.000 2.304 146 Y HA 0.296 4.846 4.550 0.000 0.000 0.327 146 Y C 0.831 176.705 175.900 -0.042 0.000 1.209 146 Y CA -0.015 58.083 58.100 -0.005 0.000 1.299 146 Y CB 1.115 39.567 38.460 -0.014 0.000 1.249 146 Y HN 0.730 nan 8.280 nan 0.000 0.519 147 N N 0.533 119.260 118.700 0.045 0.000 2.317 147 N HA 0.058 4.798 4.740 0.000 0.000 0.199 147 N C -0.607 174.960 175.510 0.096 0.000 1.145 147 N CA 0.358 53.431 53.050 0.038 0.000 0.882 147 N CB 1.319 39.798 38.487 -0.013 0.000 1.113 147 N HN 0.366 nan 8.380 nan 0.000 0.486 148 V N 1.010 121.018 119.914 0.157 0.000 3.113 148 V HA 0.427 4.547 4.120 0.000 0.000 0.316 148 V C -0.447 175.847 176.094 0.334 0.000 1.125 148 V CA -0.895 61.545 62.300 0.234 0.000 1.026 148 V CB 1.922 33.888 31.823 0.239 0.000 1.080 148 V HN -0.055 nan 8.190 nan 0.000 0.444 149 L N 5.431 126.852 121.223 0.331 0.000 2.640 149 L HA 0.174 4.514 4.340 0.000 0.000 0.280 149 L C -1.990 175.069 176.870 0.314 0.000 1.229 149 L CA -0.626 54.384 54.840 0.283 0.000 0.919 149 L CB 0.229 42.481 42.059 0.321 0.000 1.168 149 L HN 0.601 nan 8.230 nan 0.000 0.496 150 P HA 0.152 nan 4.420 nan 0.000 0.284 150 P C -1.278 175.955 177.300 -0.111 0.000 1.258 150 P CA -0.745 62.224 63.100 -0.218 0.000 0.824 150 P CB 0.937 31.872 31.700 -1.276 0.000 1.038 151 Q N 0.457 120.322 119.800 0.108 0.000 2.296 151 Q HA 0.413 4.754 4.340 0.000 0.000 0.262 151 Q C 0.941 176.998 176.000 0.094 0.000 0.981 151 Q CA 0.370 56.225 55.803 0.087 0.000 0.905 151 Q CB 0.275 29.125 28.738 0.187 0.000 1.186 151 Q HN 0.895 nan 8.270 nan 0.000 0.399 152 G N 2.784 111.605 108.800 0.034 0.000 2.132 152 G HA2 -0.235 3.725 3.960 0.000 0.000 0.228 152 G HA3 -0.235 3.725 3.960 0.000 0.000 0.228 152 G C -0.999 173.988 174.900 0.145 0.000 1.000 152 G CA -0.142 45.029 45.100 0.119 0.000 0.693 152 G HN 0.672 nan 8.290 nan 0.000 0.515 153 W N 1.919 123.048 121.300 -0.286 0.000 2.424 153 W HA 0.689 5.349 4.660 0.000 0.000 0.318 153 W C 0.883 177.164 176.519 -0.396 0.000 1.016 153 W CA -1.578 55.536 57.345 -0.385 0.000 1.268 153 W CB 0.725 29.807 29.460 -0.630 0.000 1.297 153 W HN -0.076 nan 8.180 nan 0.000 0.428 154 K N 2.905 122.800 120.400 -0.842 0.000 2.248 154 K HA -0.246 4.074 4.320 0.000 0.000 0.208 154 K C 1.836 177.740 176.600 -1.161 0.000 1.044 154 K CA 1.991 57.566 56.287 -1.186 0.000 0.933 154 K CB -0.930 30.494 32.500 -1.794 0.000 0.723 154 K HN 0.822 nan 8.250 nan 0.000 0.475 155 G N 0.662 108.244 108.800 -2.030 0.000 2.402 155 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 155 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 155 G C 1.666 176.168 174.900 -0.663 0.000 1.162 155 G CA 0.979 44.975 45.100 -1.839 0.000 0.777 155 G HN 0.272 nan 8.290 nan 0.000 0.539 156 S N 2.005 117.423 115.700 -0.469 0.000 2.427 156 S HA -0.154 4.316 4.470 0.000 0.000 0.231 156 S C 0.451 174.997 174.600 -0.090 0.000 1.045 156 S CA 1.947 59.993 58.200 -0.256 0.000 1.154 156 S CB -1.282 61.356 63.200 -0.935 0.000 1.093 156 S HN 0.433 nan 8.310 nan 0.000 0.422 157 P HA -0.190 nan 4.420 nan 0.000 0.218 157 P C 1.134 178.521 177.300 0.144 0.000 1.150 157 P CA 1.967 65.175 63.100 0.180 0.000 0.841 157 P CB -0.141 31.561 31.700 0.004 0.000 0.784 158 A N -0.271 122.568 122.820 0.031 0.000 1.897 158 A HA -0.076 4.244 4.320 0.000 0.000 0.215 158 A C 2.443 180.048 177.584 0.035 0.000 1.181 158 A CA 1.102 53.143 52.037 0.007 0.000 0.620 158 A CB -1.312 17.646 19.000 -0.071 0.000 0.821 158 A HN 0.124 nan 8.150 nan 0.000 0.443 159 I N -2.030 118.624 120.570 0.140 0.000 2.163 159 I HA -0.202 3.968 4.170 0.000 0.000 0.240 159 I C 2.338 178.583 176.117 0.214 0.000 1.081 159 I CA 1.565 62.983 61.300 0.197 0.000 1.353 159 I CB -0.326 37.877 38.000 0.339 0.000 1.054 159 I HN 0.413 nan 8.210 nan 0.000 0.407 160 F N 1.576 121.632 119.950 0.177 0.000 2.407 160 F HA -0.210 4.317 4.527 0.000 0.000 0.299 160 F C 2.610 178.448 175.800 0.063 0.000 1.097 160 F CA 1.235 59.333 58.000 0.162 0.000 1.422 160 F CB -0.263 38.909 39.000 0.287 0.000 1.067 160 F HN 0.091 nan 8.300 nan 0.000 0.539 161 Q N -0.213 119.725 119.800 0.229 0.000 2.165 161 Q HA -0.345 3.995 4.340 0.000 0.000 0.215 161 Q C 2.294 178.281 176.000 -0.022 0.000 1.010 161 Q CA 2.539 58.405 55.803 0.104 0.000 0.896 161 Q CB -0.636 28.132 28.738 0.051 0.000 0.956 161 Q HN 0.434 nan 8.270 nan 0.000 0.413 162 S N -0.152 115.498 115.700 -0.082 0.000 2.344 162 S HA -0.171 4.299 4.470 0.000 0.000 0.217 162 S C 1.943 176.408 174.600 -0.225 0.000 1.033 162 S CA 1.825 59.952 58.200 -0.121 0.000 1.017 162 S CB -0.477 62.665 63.200 -0.097 0.000 0.941 162 S HN 0.746 nan 8.310 nan 0.000 0.430 163 S N 0.425 115.873 115.700 -0.420 0.000 2.488 163 S HA -0.142 4.328 4.470 0.000 0.000 0.246 163 S C 1.619 175.881 174.600 -0.563 0.000 0.992 163 S CA 1.418 59.279 58.200 -0.566 0.000 0.963 163 S CB -0.411 62.274 63.200 -0.858 0.000 0.754 163 S HN 0.531 nan 8.310 nan 0.000 0.519 164 M N 1.598 120.964 119.600 -0.389 0.000 2.447 164 M HA 0.192 4.672 4.480 0.000 0.000 0.266 164 M C 2.185 178.423 176.300 -0.103 0.000 1.120 164 M CA 1.561 56.830 55.300 -0.050 0.000 1.166 164 M CB -0.938 31.821 32.600 0.265 0.000 1.349 164 M HN 0.248 nan 8.290 nan 0.000 0.463 165 T N 0.157 114.659 114.554 -0.088 0.000 2.788 165 T HA -0.186 4.164 4.350 0.000 0.000 0.268 165 T C 1.865 176.514 174.700 -0.085 0.000 1.044 165 T CA 2.022 64.083 62.100 -0.064 0.000 1.139 165 T CB -0.162 68.684 68.868 -0.036 0.000 0.867 165 T HN 0.500 nan 8.240 nan 0.000 0.454 166 K N 0.197 120.532 120.400 -0.109 0.000 1.984 166 K HA 0.007 4.327 4.320 0.000 0.000 0.209 166 K C 2.261 178.741 176.600 -0.200 0.000 1.046 166 K CA 1.611 57.849 56.287 -0.082 0.000 0.934 166 K CB -0.364 32.115 32.500 -0.036 0.000 0.717 166 K HN 0.382 nan 8.250 nan 0.000 0.438 167 I N 1.431 121.725 120.570 -0.459 0.000 2.300 167 I HA -0.320 3.850 4.170 0.000 0.000 0.252 167 I C 1.913 177.747 176.117 -0.472 0.000 1.119 167 I CA 1.268 61.986 61.300 -0.969 0.000 1.384 167 I CB -0.233 37.199 38.000 -0.947 0.000 1.062 167 I HN 0.280 nan 8.210 nan 0.000 0.426 168 L N -0.616 120.448 121.223 -0.265 0.000 2.416 168 L HA -0.018 4.322 4.340 0.000 0.000 0.216 168 L C 2.276 179.104 176.870 -0.071 0.000 1.098 168 L CA 0.165 54.890 54.840 -0.193 0.000 0.840 168 L CB -0.348 41.612 42.059 -0.164 0.000 0.981 168 L HN 0.065 nan 8.230 nan 0.000 0.462 169 E N 0.922 121.108 120.200 -0.024 0.000 2.108 169 E HA -0.214 4.136 4.350 0.000 0.000 0.203 169 E C -0.652 175.999 176.600 0.085 0.000 1.022 169 E CA 2.055 58.479 56.400 0.040 0.000 0.823 169 E CB -1.020 28.715 29.700 0.058 0.000 0.744 169 E HN 0.330 nan 8.360 nan 0.000 0.456 170 P HA -0.135 nan 4.420 nan 0.000 0.208 170 P C 1.218 178.585 177.300 0.112 0.000 1.195 170 P CA 1.038 64.259 63.100 0.201 0.000 0.927 170 P CB -0.282 31.698 31.700 0.466 0.000 0.778 171 F N 0.559 120.400 119.950 -0.182 0.000 2.167 171 F HA -0.295 4.232 4.527 0.000 0.000 0.301 171 F C 1.925 177.650 175.800 -0.126 0.000 1.066 171 F CA 1.703 59.550 58.000 -0.256 0.000 1.285 171 F CB -0.150 38.520 39.000 -0.550 0.000 1.032 171 F HN -0.157 nan 8.300 nan 0.000 0.495 172 K N -0.294 120.212 120.400 0.176 0.000 2.186 172 K HA -0.137 4.183 4.320 0.000 0.000 0.202 172 K C 1.984 178.618 176.600 0.058 0.000 1.052 172 K CA 0.955 57.319 56.287 0.128 0.000 0.965 172 K CB -0.107 32.441 32.500 0.080 0.000 0.746 172 K HN 0.175 nan 8.250 nan 0.000 0.457 173 K N 0.608 121.034 120.400 0.042 0.000 2.432 173 K HA -0.046 4.274 4.320 0.000 0.000 0.196 173 K C 1.140 177.738 176.600 -0.004 0.000 1.038 173 K CA 0.745 57.047 56.287 0.025 0.000 0.986 173 K CB 0.446 32.968 32.500 0.037 0.000 0.782 173 K HN 0.003 nan 8.250 nan 0.000 0.485 174 Q N -0.199 119.575 119.800 -0.043 0.000 2.198 174 Q HA 0.134 4.474 4.340 0.000 0.000 0.209 174 Q C -0.510 175.401 176.000 -0.149 0.000 0.848 174 Q CA 0.281 56.028 55.803 -0.094 0.000 0.974 174 Q CB 0.907 29.570 28.738 -0.125 0.000 1.115 174 Q HN 0.302 nan 8.270 nan 0.000 0.494 175 N N 0.298 118.936 118.700 -0.103 0.000 2.570 175 N HA 0.040 4.780 4.740 0.000 0.000 0.261 175 N C -2.165 173.353 175.510 0.013 0.000 1.540 175 N CA -0.410 52.594 53.050 -0.077 0.000 0.959 175 N CB 1.078 39.469 38.487 -0.159 0.000 1.449 175 N HN -0.064 nan 8.380 nan 0.000 0.519 176 P HA -0.213 nan 4.420 nan 0.000 0.218 176 P C 0.332 177.655 177.300 0.039 0.000 1.150 176 P CA 1.348 64.466 63.100 0.030 0.000 0.841 176 P CB 0.329 32.040 31.700 0.019 0.000 0.784 177 D N -0.113 120.308 120.400 0.035 0.000 2.218 177 D HA -0.014 4.626 4.640 0.000 0.000 0.204 177 D C 1.295 177.633 176.300 0.063 0.000 0.976 177 D CA 0.593 54.618 54.000 0.042 0.000 0.853 177 D CB -0.210 40.611 40.800 0.035 0.000 0.939 177 D HN 0.307 nan 8.370 nan 0.000 0.481 178 I N 0.892 121.515 120.570 0.089 0.000 2.720 178 I HA 0.039 4.209 4.170 0.000 0.000 0.287 178 I C 0.029 176.205 176.117 0.097 0.000 1.090 178 I CA -0.363 61.008 61.300 0.118 0.000 1.384 178 I CB 1.503 39.614 38.000 0.184 0.000 1.420 178 I HN -0.344 nan 8.210 nan 0.000 0.575 179 V N 6.672 126.640 119.914 0.091 0.000 2.540 179 V HA 0.491 4.611 4.120 0.000 0.000 0.302 179 V C -0.249 175.895 176.094 0.083 0.000 1.035 179 V CA -0.537 61.806 62.300 0.072 0.000 0.873 179 V CB 1.845 33.695 31.823 0.046 0.000 0.992 179 V HN 0.431 nan 8.190 nan 0.000 0.428 180 I N 4.658 125.274 120.570 0.077 0.000 2.436 180 I HA 0.522 4.692 4.170 0.000 0.000 0.289 180 I C -1.365 174.851 176.117 0.165 0.000 1.010 180 I CA -0.697 60.651 61.300 0.081 0.000 1.098 180 I CB 1.881 39.874 38.000 -0.011 0.000 1.266 180 I HN 0.621 nan 8.210 nan 0.000 0.434 181 Y N 5.530 125.874 120.300 0.074 0.000 2.477 181 Y HA 0.438 4.988 4.550 0.000 0.000 0.347 181 Y C -0.932 175.091 175.900 0.204 0.000 0.981 181 Y CA -0.694 57.477 58.100 0.117 0.000 1.033 181 Y CB 1.926 40.448 38.460 0.104 0.000 1.245 181 Y HN 0.518 nan 8.280 nan 0.000 0.455 182 Q N 4.890 124.367 119.800 -0.538 0.000 2.331 182 Q HA 0.325 4.665 4.340 0.000 0.000 0.267 182 Q C -2.292 173.472 176.000 -0.393 0.000 1.006 182 Q CA -0.901 54.718 55.803 -0.307 0.000 0.818 182 Q CB 1.641 30.265 28.738 -0.189 0.000 1.276 182 Q HN 0.769 nan 8.270 nan 0.000 0.450 183 Y N 6.373 126.620 120.300 -0.087 0.000 2.349 183 Y HA 0.290 4.840 4.550 0.000 0.000 0.324 183 Y C 0.172 176.156 175.900 0.140 0.000 1.005 183 Y CA -0.274 57.871 58.100 0.075 0.000 1.240 183 Y CB 0.466 39.164 38.460 0.397 0.000 1.117 183 Y HN 0.990 nan 8.280 nan 0.000 0.463 184 M N 1.155 120.557 119.600 -0.330 0.000 7.319 184 M HA -0.423 4.057 4.480 0.000 0.000 0.321 184 M C 0.238 176.557 176.300 0.032 0.000 0.480 184 M CA 2.126 57.296 55.300 -0.216 0.000 1.311 184 M CB -0.864 31.559 32.600 -0.294 0.000 0.421 184 M HN 0.539 nan 8.290 nan 0.000 0.817 185 D N 1.592 122.036 120.400 0.073 0.000 2.358 185 D HA 0.127 4.767 4.640 0.000 0.000 0.241 185 D C -0.452 175.836 176.300 -0.020 0.000 1.094 185 D CA 0.801 54.845 54.000 0.074 0.000 0.907 185 D CB -0.291 40.534 40.800 0.042 0.000 0.893 185 D HN 0.273 nan 8.370 nan 0.000 0.528 186 D N -0.234 120.171 120.400 0.009 0.000 2.523 186 D HA 0.403 5.043 4.640 0.000 0.000 0.236 186 D C -0.806 175.406 176.300 -0.147 0.000 1.094 186 D CA -0.668 53.271 54.000 -0.102 0.000 0.942 186 D CB 2.241 42.968 40.800 -0.121 0.000 1.447 186 D HN -0.161 nan 8.370 nan 0.000 0.479 187 L N 1.594 122.651 121.223 -0.276 0.000 2.372 187 L HA 0.327 4.667 4.340 0.000 0.000 0.274 187 L C -1.573 175.120 176.870 -0.296 0.000 0.988 187 L CA -0.513 54.202 54.840 -0.209 0.000 0.833 187 L CB 0.959 42.899 42.059 -0.197 0.000 1.236 187 L HN 0.244 nan 8.230 nan 0.000 0.410 188 Y N 4.372 124.728 120.300 0.092 0.000 2.425 188 Y HA 0.502 5.052 4.550 0.000 0.000 0.347 188 Y C -0.082 175.872 175.900 0.091 0.000 0.976 188 Y CA -0.364 57.816 58.100 0.135 0.000 1.190 188 Y CB 1.222 39.830 38.460 0.247 0.000 1.136 188 Y HN 0.221 nan 8.280 nan 0.000 0.517 189 V N 3.373 123.362 119.914 0.125 0.000 2.448 189 V HA 0.815 4.935 4.120 0.000 0.000 0.295 189 V C 0.222 176.440 176.094 0.207 0.000 1.025 189 V CA -0.727 61.635 62.300 0.103 0.000 0.859 189 V CB 1.612 33.429 31.823 -0.011 0.000 0.988 189 V HN 0.859 nan 8.190 nan 0.000 0.431 190 G N 2.649 111.570 108.800 0.202 0.000 2.662 190 G HA2 0.706 4.666 3.960 0.000 0.000 0.302 190 G HA3 0.706 4.666 3.960 0.000 0.000 0.302 190 G C -0.658 174.371 174.900 0.214 0.000 1.389 190 G CA -0.201 45.033 45.100 0.223 0.000 0.998 190 G HN 0.889 nan 8.290 nan 0.000 0.502 191 S N -0.009 115.838 115.700 0.244 0.000 2.709 191 S HA 0.633 5.104 4.470 0.000 0.000 0.302 191 S C -0.632 174.005 174.600 0.061 0.000 1.127 191 S CA -0.738 57.585 58.200 0.206 0.000 0.905 191 S CB 2.639 66.099 63.200 0.433 0.000 1.151 191 S HN 0.267 nan 8.310 nan 0.000 0.510 192 D N 0.271 120.705 120.400 0.058 0.000 2.433 192 D HA 0.303 4.943 4.640 0.000 0.000 0.211 192 D C 0.406 176.714 176.300 0.014 0.000 1.114 192 D CA 0.024 54.029 54.000 0.008 0.000 0.837 192 D CB 0.055 40.858 40.800 0.005 0.000 0.984 192 D HN 0.559 nan 8.370 nan 0.000 0.505 193 L N -0.182 121.075 121.223 0.057 0.000 2.468 193 L HA 0.316 4.656 4.340 0.000 0.000 0.254 193 L C 1.041 177.936 176.870 0.041 0.000 1.171 193 L CA -0.798 54.075 54.840 0.056 0.000 0.809 193 L CB 0.511 42.624 42.059 0.090 0.000 1.155 193 L HN -0.191 nan 8.230 nan 0.000 0.473 194 E N 0.455 120.674 120.200 0.032 0.000 2.485 194 E HA -0.132 4.218 4.350 0.000 0.000 0.266 194 E C 0.910 177.543 176.600 0.056 0.000 1.090 194 E CA 0.233 56.645 56.400 0.020 0.000 0.987 194 E CB 0.755 30.468 29.700 0.022 0.000 0.974 194 E HN 0.717 nan 8.360 nan 0.000 0.455 195 I N 3.260 123.852 120.570 0.036 0.000 2.264 195 I HA -0.208 3.963 4.170 0.000 0.000 0.248 195 I C 1.880 178.085 176.117 0.147 0.000 1.111 195 I CA 1.885 63.240 61.300 0.092 0.000 1.382 195 I CB -0.344 37.701 38.000 0.075 0.000 1.060 195 I HN 0.730 nan 8.210 nan 0.000 0.418 196 G N -0.409 108.450 108.800 0.098 0.000 2.418 196 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 196 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 196 G C 1.549 176.506 174.900 0.094 0.000 1.158 196 G CA 0.330 45.485 45.100 0.091 0.000 0.771 196 G HN 0.320 nan 8.290 nan 0.000 0.545 197 Q N -0.253 119.603 119.800 0.094 0.000 2.083 197 Q HA -0.036 4.304 4.340 0.000 0.000 0.198 197 Q C 2.128 178.201 176.000 0.122 0.000 0.969 197 Q CA 1.428 57.283 55.803 0.086 0.000 0.838 197 Q CB -0.580 28.199 28.738 0.068 0.000 0.900 197 Q HN 0.729 nan 8.270 nan 0.000 0.436 198 H N 0.801 119.908 119.070 0.062 0.000 2.254 198 H HA -0.155 4.401 4.556 0.000 0.000 0.294 198 H C 1.998 177.383 175.328 0.095 0.000 1.071 198 H CA 2.532 58.628 56.048 0.081 0.000 1.228 198 H CB 0.114 29.928 29.762 0.086 0.000 1.358 198 H HN -0.029 nan 8.280 nan 0.000 0.495 199 R N -0.442 120.195 120.500 0.228 0.000 2.227 199 R HA -0.210 4.130 4.340 0.000 0.000 0.259 199 R C 2.613 178.944 176.300 0.052 0.000 1.139 199 R CA 2.377 58.570 56.100 0.155 0.000 0.969 199 R CB -1.206 29.200 30.300 0.177 0.000 0.903 199 R HN 0.461 nan 8.270 nan 0.000 0.452 200 T N -0.229 114.354 114.554 0.047 0.000 2.612 200 T HA -0.122 4.228 4.350 0.000 0.000 0.259 200 T C 1.647 176.361 174.700 0.022 0.000 1.065 200 T CA 1.538 63.655 62.100 0.028 0.000 1.167 200 T CB -0.291 68.594 68.868 0.029 0.000 0.863 200 T HN 0.090 nan 8.240 nan 0.000 0.407 201 K N 0.764 121.175 120.400 0.019 0.000 2.242 201 K HA -0.085 4.235 4.320 0.000 0.000 0.206 201 K C 1.867 178.509 176.600 0.069 0.000 1.045 201 K CA 0.985 57.302 56.287 0.051 0.000 0.930 201 K CB -0.512 32.013 32.500 0.041 0.000 0.726 201 K HN 0.259 nan 8.250 nan 0.000 0.462 202 I N 0.016 120.542 120.570 -0.073 0.000 2.206 202 I HA -0.144 4.026 4.170 0.000 0.000 0.239 202 I C 1.969 178.083 176.117 -0.006 0.000 1.078 202 I CA 1.097 62.340 61.300 -0.095 0.000 1.367 202 I CB -0.950 36.955 38.000 -0.159 0.000 1.078 202 I HN 0.226 nan 8.210 nan 0.000 0.413 203 E N 1.282 121.491 120.200 0.015 0.000 2.396 203 E HA -0.217 4.133 4.350 0.000 0.000 0.200 203 E C 1.855 178.495 176.600 0.067 0.000 1.023 203 E CA 1.213 57.635 56.400 0.036 0.000 0.857 203 E CB -0.015 29.704 29.700 0.032 0.000 0.775 203 E HN 0.465 nan 8.360 nan 0.000 0.525 204 E N -0.853 119.413 120.200 0.109 0.000 2.216 204 E HA -0.056 4.295 4.350 0.000 0.000 0.192 204 E C 1.830 178.621 176.600 0.318 0.000 0.973 204 E CA 0.415 56.922 56.400 0.178 0.000 0.851 204 E CB -0.055 29.741 29.700 0.161 0.000 0.804 204 E HN 0.238 nan 8.360 nan 0.000 0.477 205 L N 1.710 123.110 121.223 0.295 0.000 2.093 205 L HA -0.108 4.232 4.340 0.000 0.000 0.208 205 L C 2.134 179.019 176.870 0.025 0.000 1.085 205 L CA 1.520 56.391 54.840 0.053 0.000 0.755 205 L CB -0.175 41.568 42.059 -0.528 0.000 0.904 205 L HN -0.079 nan 8.230 nan 0.000 0.435 206 R N -0.537 119.977 120.500 0.024 0.000 2.103 206 R HA -0.188 4.152 4.340 0.000 0.000 0.242 206 R C 2.146 178.492 176.300 0.076 0.000 1.142 206 R CA 1.674 57.786 56.100 0.019 0.000 0.960 206 R CB -0.520 29.790 30.300 0.016 0.000 0.858 206 R HN 0.560 nan 8.270 nan 0.000 0.439 207 Q N -0.328 119.547 119.800 0.124 0.000 1.965 207 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 207 Q C 2.072 178.196 176.000 0.206 0.000 0.981 207 Q CA 1.592 57.477 55.803 0.138 0.000 0.834 207 Q CB -0.891 27.927 28.738 0.133 0.000 0.900 207 Q HN 0.561 nan 8.270 nan 0.000 0.426 208 H N 0.634 119.821 119.070 0.196 0.000 2.437 208 H HA -0.136 4.420 4.556 0.000 0.000 0.296 208 H C 2.012 177.500 175.328 0.267 0.000 1.121 208 H CA 1.567 57.781 56.048 0.278 0.000 1.255 208 H CB -0.023 29.977 29.762 0.396 0.000 1.366 208 H HN 0.087 nan 8.280 nan 0.000 0.512 209 L N -0.830 120.571 121.223 0.297 0.000 2.007 209 L HA -0.131 4.209 4.340 0.000 0.000 0.205 209 L C 2.438 179.425 176.870 0.194 0.000 1.073 209 L CA 0.903 55.856 54.840 0.188 0.000 0.744 209 L CB -0.570 41.513 42.059 0.040 0.000 0.898 209 L HN 0.322 nan 8.230 nan 0.000 0.435 210 L N 0.444 121.744 121.223 0.128 0.000 2.129 210 L HA -0.210 4.130 4.340 0.000 0.000 0.212 210 L C 2.401 179.339 176.870 0.113 0.000 1.087 210 L CA 1.685 56.585 54.840 0.101 0.000 0.757 210 L CB -0.694 41.404 42.059 0.064 0.000 0.896 210 L HN 0.101 nan 8.230 nan 0.000 0.434 211 R N -1.867 118.704 120.500 0.117 0.000 2.369 211 R HA -0.158 4.182 4.340 0.000 0.000 0.200 211 R C 0.710 177.037 176.300 0.046 0.000 1.046 211 R CA 0.562 56.682 56.100 0.034 0.000 1.057 211 R CB -0.212 30.071 30.300 -0.028 0.000 0.888 211 R HN 0.505 nan 8.270 nan 0.000 0.474 212 W N -1.060 120.217 121.300 -0.037 0.000 2.036 212 W HA 0.200 4.860 4.660 0.000 0.000 0.298 212 W C 0.590 177.118 176.519 0.015 0.000 0.885 212 W CA 0.584 57.919 57.345 -0.015 0.000 1.488 212 W CB 1.166 30.624 29.460 -0.003 0.000 1.079 212 W HN 0.280 nan 8.180 nan 0.000 0.506 213 G N 1.262 110.198 108.800 0.226 0.000 2.317 213 G HA2 -0.311 3.649 3.960 0.000 0.000 0.227 213 G HA3 -0.311 3.649 3.960 0.000 0.000 0.227 213 G C -0.096 174.872 174.900 0.113 0.000 1.042 213 G CA 0.061 45.254 45.100 0.156 0.000 0.623 213 G HN -0.023 nan 8.290 nan 0.000 0.509 214 L N 2.705 123.997 121.223 0.114 0.000 2.600 214 L HA 0.472 4.812 4.340 0.000 0.000 0.278 214 L C 1.128 177.994 176.870 -0.007 0.000 1.139 214 L CA 1.099 55.944 54.840 0.009 0.000 0.933 214 L CB 0.335 42.371 42.059 -0.038 0.000 1.266 214 L HN 0.319 nan 8.230 nan 0.000 0.471 215 T N 2.082 116.622 114.554 -0.023 0.000 2.749 215 T HA 0.401 4.751 4.350 0.000 0.000 0.295 215 T C 0.260 174.923 174.700 -0.062 0.000 0.936 215 T CA -0.461 61.626 62.100 -0.021 0.000 1.060 215 T CB 0.346 69.214 68.868 -0.001 0.000 0.904 215 T HN 0.697 nan 8.240 nan 0.000 0.500 216 T N 4.703 119.221 114.554 -0.059 0.000 2.895 216 T HA 0.646 4.996 4.350 0.000 0.000 0.283 216 T C -2.476 172.184 174.700 -0.067 0.000 1.014 216 T CA -1.806 60.242 62.100 -0.086 0.000 1.037 216 T CB 0.713 69.526 68.868 -0.092 0.000 1.006 216 T HN 0.484 nan 8.240 nan 0.000 0.468 217 P HA 0.184 nan 4.420 nan 0.000 0.267 217 P C -0.927 176.336 177.300 -0.063 0.000 1.195 217 P CA 0.016 63.073 63.100 -0.071 0.000 0.773 217 P CB 0.241 31.882 31.700 -0.098 0.000 0.837 218 D N 1.217 121.587 120.400 -0.050 0.000 2.473 218 D HA 0.147 4.787 4.640 0.000 0.000 0.226 218 D C -0.404 175.861 176.300 -0.059 0.000 1.089 218 D CA -0.393 53.585 54.000 -0.038 0.000 0.883 218 D CB 0.143 40.933 40.800 -0.017 0.000 1.029 218 D HN 0.105 nan 8.370 nan 0.000 0.517 219 K N 2.089 122.442 120.400 -0.079 0.000 2.382 219 K HA 0.230 4.550 4.320 0.000 0.000 0.275 219 K C 0.108 176.605 176.600 -0.172 0.000 1.009 219 K CA -0.350 55.866 56.287 -0.118 0.000 0.970 219 K CB 0.631 33.069 32.500 -0.105 0.000 0.934 219 K HN 0.210 nan 8.250 nan 0.000 0.479 220 K N 1.343 121.659 120.400 -0.140 0.000 2.221 220 K HA 0.324 4.644 4.320 0.000 0.000 0.258 220 K C -1.368 175.060 176.600 -0.286 0.000 0.944 220 K CA -0.602 55.581 56.287 -0.174 0.000 0.823 220 K CB 1.077 33.558 32.500 -0.032 0.000 1.113 220 K HN 0.456 nan 8.250 nan 0.000 0.431 221 H N 0.874 119.801 119.070 -0.237 0.000 2.511 221 H HA 0.325 4.881 4.556 0.000 0.000 0.328 221 H C -0.855 174.344 175.328 -0.215 0.000 1.044 221 H CA -0.876 54.793 56.048 -0.632 0.000 1.212 221 H CB 1.547 30.258 29.762 -1.751 0.000 1.428 221 H HN 0.685 nan 8.280 nan 0.000 0.483 222 Q N 1.530 121.506 119.800 0.293 0.000 2.214 222 Q HA 0.283 4.623 4.340 0.000 0.000 0.251 222 Q C 0.082 176.335 176.000 0.421 0.000 0.936 222 Q CA -0.669 55.303 55.803 0.282 0.000 0.894 222 Q CB 1.123 30.009 28.738 0.247 0.000 1.252 222 Q HN 0.464 nan 8.270 nan 0.000 0.448 223 K N 0.768 121.342 120.400 0.290 0.000 2.393 223 K HA 0.176 4.497 4.320 0.000 0.000 0.193 223 K C -0.374 176.499 176.600 0.455 0.000 1.026 223 K CA 0.255 56.730 56.287 0.314 0.000 1.064 223 K CB 0.485 33.076 32.500 0.151 0.000 0.833 223 K HN 0.523 nan 8.250 nan 0.000 0.521 224 E N 0.780 121.188 120.200 0.347 0.000 2.349 224 E HA 0.075 4.425 4.350 0.000 0.000 0.265 224 E C -1.943 174.710 176.600 0.088 0.000 1.064 224 E CA -1.746 54.782 56.400 0.212 0.000 0.886 224 E CB 0.246 30.012 29.700 0.109 0.000 1.036 224 E HN -0.184 nan 8.360 nan 0.000 0.413 225 P HA -0.247 nan 4.420 nan 0.000 0.250 225 P C -2.136 174.529 177.300 -1.060 0.000 0.775 225 P CA 1.750 64.509 63.100 -0.568 0.000 1.105 225 P CB -1.336 30.213 31.700 -0.252 0.000 0.784 226 P HA -0.046 nan 4.420 nan 0.000 0.250 226 P C -0.496 176.586 177.300 -0.363 0.000 1.198 226 P CA 0.774 63.624 63.100 -0.418 0.000 1.118 226 P CB -1.360 30.231 31.700 -0.181 0.000 1.208 227 F N 2.598 122.463 119.950 -0.141 0.000 2.668 227 F HA 0.055 4.582 4.527 0.000 0.000 0.365 227 F C 1.727 177.260 175.800 -0.445 0.000 1.165 227 F CA -0.421 57.381 58.000 -0.331 0.000 1.344 227 F CB -0.678 38.015 39.000 -0.511 0.000 1.658 227 F HN 0.224 nan 8.300 nan 0.000 0.620 228 L N 1.142 122.320 121.223 -0.075 0.000 2.051 228 L HA -0.282 4.058 4.340 0.000 0.000 0.214 228 L C 2.603 179.392 176.870 -0.136 0.000 1.076 228 L CA 1.511 56.326 54.840 -0.042 0.000 0.758 228 L CB -0.655 41.448 42.059 0.074 0.000 0.890 228 L HN 0.697 nan 8.230 nan 0.000 0.433 229 W N -1.393 119.720 121.300 -0.312 0.000 2.560 229 W HA -0.159 4.501 4.660 0.000 0.000 0.252 229 W C 1.720 177.839 176.519 -0.667 0.000 1.242 229 W CA 0.316 56.999 57.345 -1.103 0.000 1.242 229 W CB -0.751 28.220 29.460 -0.815 0.000 1.136 229 W HN 0.211 nan 8.180 nan 0.000 0.625 230 M N 1.428 120.594 119.600 -0.724 0.000 2.492 230 M HA 0.070 4.550 4.480 0.000 0.000 0.262 230 M C 2.240 178.426 176.300 -0.191 0.000 1.090 230 M CA 1.408 56.352 55.300 -0.594 0.000 1.110 230 M CB -1.421 30.819 32.600 -0.600 0.000 1.407 230 M HN 0.199 nan 8.290 nan 0.000 0.470 231 G N -1.882 106.858 108.800 -0.100 0.000 2.683 231 G HA2 -0.138 3.822 3.960 0.000 0.000 0.213 231 G HA3 -0.138 3.822 3.960 0.000 0.000 0.213 231 G C 1.067 176.067 174.900 0.166 0.000 1.142 231 G CA -0.104 45.011 45.100 0.025 0.000 0.793 231 G HN 0.233 nan 8.290 nan 0.000 0.534 232 Y N 2.230 122.570 120.300 0.068 0.000 2.144 232 Y HA -0.184 4.366 4.550 0.000 0.000 0.277 232 Y C 1.728 177.657 175.900 0.047 0.000 1.229 232 Y CA 0.513 58.661 58.100 0.079 0.000 1.144 232 Y CB -0.628 37.924 38.460 0.153 0.000 0.953 232 Y HN 0.330 nan 8.280 nan 0.000 0.515 233 E N 0.467 120.779 120.200 0.187 0.000 2.371 233 E HA 0.321 4.671 4.350 0.000 0.000 0.257 233 E C -0.623 175.874 176.600 -0.172 0.000 1.134 233 E CA -0.593 55.837 56.400 0.050 0.000 0.919 233 E CB 1.317 31.056 29.700 0.065 0.000 1.025 233 E HN -0.003 nan 8.360 nan 0.000 0.438 234 L N 0.803 121.919 121.223 -0.179 0.000 2.333 234 L HA 0.337 4.677 4.340 0.000 0.000 0.269 234 L C -0.598 176.058 176.870 -0.358 0.000 1.010 234 L CA -0.576 54.116 54.840 -0.247 0.000 0.818 234 L CB 1.327 43.359 42.059 -0.044 0.000 1.306 234 L HN 0.534 nan 8.230 nan 0.000 0.430 235 H N 2.557 121.436 119.070 -0.318 0.000 2.991 235 H HA 0.284 4.840 4.556 0.000 0.000 0.304 235 H C -2.075 172.769 175.328 -0.806 0.000 1.040 235 H CA -1.615 54.188 56.048 -0.409 0.000 1.410 235 H CB 1.278 30.904 29.762 -0.227 0.000 1.529 235 H HN 0.362 nan 8.280 nan 0.000 0.509 236 P HA -0.020 nan 4.420 nan 0.000 0.261 236 P C -0.197 176.876 177.300 -0.378 0.000 1.650 236 P CA 0.691 63.188 63.100 -1.006 0.000 0.846 236 P CB 0.273 31.593 31.700 -0.633 0.000 1.758 237 D N -1.222 119.021 120.400 -0.263 0.000 2.559 237 D HA 0.001 4.641 4.640 0.000 0.000 0.296 237 D C 1.151 177.502 176.300 0.085 0.000 1.118 237 D CA 0.172 54.148 54.000 -0.041 0.000 0.967 237 D CB -0.204 40.557 40.800 -0.065 0.000 1.607 237 D HN 0.119 nan 8.370 nan 0.000 0.493 238 K N 0.454 120.916 120.400 0.104 0.000 2.668 238 K HA -0.046 4.274 4.320 0.000 0.000 0.204 238 K C -0.495 176.366 176.600 0.435 0.000 1.016 238 K CA 0.011 56.426 56.287 0.213 0.000 1.131 238 K CB -0.063 32.557 32.500 0.201 0.000 0.891 238 K HN -0.042 nan 8.250 nan 0.000 0.499 239 W N 1.828 123.161 121.300 0.055 0.000 2.147 239 W HA 0.154 4.814 4.660 0.000 0.000 0.325 239 W C -0.396 176.152 176.519 0.049 0.000 0.855 239 W CA -1.047 56.333 57.345 0.058 0.000 1.642 239 W CB 0.044 29.524 29.460 0.034 0.000 1.750 239 W HN -0.032 nan 8.180 nan 0.000 0.359 240 T N -1.328 113.350 114.554 0.207 0.000 2.829 240 T HA 0.609 4.960 4.350 0.000 0.000 0.282 240 T C 0.233 174.982 174.700 0.081 0.000 0.990 240 T CA -0.750 61.428 62.100 0.129 0.000 1.028 240 T CB 1.756 70.686 68.868 0.102 0.000 0.951 240 T HN -0.097 nan 8.240 nan 0.000 0.460 241 V N 2.162 122.124 119.914 0.079 0.000 3.096 241 V HA 0.236 4.356 4.120 0.000 0.000 0.306 241 V C 0.510 176.634 176.094 0.050 0.000 1.088 241 V CA -0.425 61.911 62.300 0.060 0.000 1.129 241 V CB 0.668 32.545 31.823 0.090 0.000 1.014 241 V HN 0.973 nan 8.190 nan 0.000 0.486 242 Q N 3.350 123.172 119.800 0.036 0.000 2.607 242 Q HA 0.434 4.774 4.340 0.000 0.000 0.247 242 Q C -2.690 173.412 176.000 0.170 0.000 1.033 242 Q CA -1.618 54.226 55.803 0.068 0.000 0.769 242 Q CB 1.204 29.940 28.738 -0.003 0.000 1.169 242 Q HN 0.552 nan 8.270 nan 0.000 0.508 243 P HA 0.208 nan 4.420 nan 0.000 0.274 243 P C -0.407 177.009 177.300 0.194 0.000 1.246 243 P CA -0.598 62.632 63.100 0.216 0.000 0.795 243 P CB 0.524 32.306 31.700 0.137 0.000 1.006 244 I N -0.833 119.837 120.570 0.166 0.000 2.532 244 I HA 0.577 4.747 4.170 0.000 0.000 0.292 244 I C -0.383 175.666 176.117 -0.112 0.000 1.014 244 I CA -0.758 60.566 61.300 0.039 0.000 1.340 244 I CB 0.864 38.825 38.000 -0.064 0.000 1.422 244 I HN 0.112 nan 8.210 nan 0.000 0.528 245 V N 6.488 126.198 119.914 -0.340 0.000 2.789 245 V HA 0.519 4.639 4.120 0.000 0.000 0.311 245 V C -0.444 175.211 176.094 -0.732 0.000 1.073 245 V CA -0.818 61.204 62.300 -0.464 0.000 0.921 245 V CB 2.331 33.905 31.823 -0.416 0.000 1.009 245 V HN 0.711 nan 8.190 nan 0.000 0.426 246 L N 7.449 128.444 121.223 -0.381 0.000 2.326 246 L HA 0.505 4.845 4.340 0.000 0.000 0.278 246 L C -1.926 174.843 176.870 -0.167 0.000 1.092 246 L CA -1.601 53.105 54.840 -0.224 0.000 0.810 246 L CB 0.734 42.756 42.059 -0.061 0.000 1.153 246 L HN 0.507 nan 8.230 nan 0.000 0.439 247 P HA -0.061 nan 4.420 nan 0.000 0.274 247 P C -0.851 176.451 177.300 0.003 0.000 1.248 247 P CA 0.065 63.190 63.100 0.042 0.000 0.827 247 P CB 0.361 32.108 31.700 0.080 0.000 0.972 248 E N -0.054 120.085 120.200 -0.102 0.000 2.642 248 E HA 0.185 4.535 4.350 0.000 0.000 0.284 248 E C -0.761 175.658 176.600 -0.300 0.000 1.039 248 E CA -0.582 55.741 56.400 -0.128 0.000 0.777 248 E CB 0.822 30.502 29.700 -0.034 0.000 1.473 248 E HN 0.217 nan 8.360 nan 0.000 0.388 249 K N 1.324 121.313 120.400 -0.686 0.000 2.139 249 K HA 0.218 4.538 4.320 0.000 0.000 0.243 249 K C 0.395 176.704 176.600 -0.485 0.000 0.983 249 K CA -0.371 55.458 56.287 -0.764 0.000 0.890 249 K CB 1.326 33.016 32.500 -1.349 0.000 1.090 249 K HN 0.369 nan 8.250 nan 0.000 0.445 250 D N -1.190 119.036 120.400 -0.290 0.000 2.323 250 D HA -0.072 4.568 4.640 0.000 0.000 0.218 250 D C 0.387 176.689 176.300 0.003 0.000 0.973 250 D CA 0.343 54.298 54.000 -0.075 0.000 0.890 250 D CB 0.038 40.806 40.800 -0.052 0.000 1.011 250 D HN 0.311 nan 8.370 nan 0.000 0.499 251 S N -0.520 115.126 115.700 -0.090 0.000 2.605 251 S HA 0.509 4.979 4.470 0.000 0.000 0.308 251 S C -1.511 173.079 174.600 -0.017 0.000 1.113 251 S CA -0.980 57.252 58.200 0.055 0.000 1.049 251 S CB 0.563 63.781 63.200 0.030 0.000 1.001 251 S HN 0.150 nan 8.310 nan 0.000 0.480 252 W N 3.313 124.612 121.300 -0.001 0.000 2.311 252 W HA 0.439 5.099 4.660 0.000 0.000 0.317 252 W C 1.194 177.713 176.519 -0.000 0.000 1.065 252 W CA -0.682 56.663 57.345 -0.000 0.000 1.364 252 W CB 0.410 29.869 29.460 -0.001 0.000 1.233 252 W HN 0.839 nan 8.180 nan 0.000 0.409 253 T N -1.246 113.406 114.554 0.164 0.000 2.680 253 T HA 0.050 4.400 4.350 0.000 0.000 0.314 253 T C 1.143 175.918 174.700 0.125 0.000 1.045 253 T CA -0.453 61.712 62.100 0.109 0.000 1.025 253 T CB 0.905 69.806 68.868 0.055 0.000 1.000 253 T HN 0.196 nan 8.240 nan 0.000 0.535 254 V N 1.929 121.891 119.914 0.081 0.000 2.220 254 V HA -0.207 3.913 4.120 0.000 0.000 0.246 254 V C 2.883 179.023 176.094 0.076 0.000 1.049 254 V CA 2.554 64.895 62.300 0.068 0.000 1.003 254 V CB -1.447 30.401 31.823 0.043 0.000 0.634 254 V HN 1.017 nan 8.190 nan 0.000 0.444 255 N N 0.751 119.487 118.700 0.060 0.000 2.100 255 N HA -0.274 4.466 4.740 0.000 0.000 0.199 255 N C 1.371 176.930 175.510 0.081 0.000 1.017 255 N CA 2.541 55.623 53.050 0.055 0.000 0.890 255 N CB -0.633 37.877 38.487 0.038 0.000 1.080 255 N HN 0.560 nan 8.380 nan 0.000 0.525 256 D N -0.651 119.810 120.400 0.101 0.000 2.239 256 D HA -0.142 4.498 4.640 0.000 0.000 0.202 256 D C 1.756 178.206 176.300 0.251 0.000 0.993 256 D CA 0.717 54.809 54.000 0.153 0.000 0.874 256 D CB -0.106 40.779 40.800 0.141 0.000 0.922 256 D HN 0.393 nan 8.370 nan 0.000 0.464 257 I N 0.379 121.072 120.570 0.204 0.000 2.333 257 I HA -0.159 4.011 4.170 0.000 0.000 0.246 257 I C 2.141 178.312 176.117 0.091 0.000 1.106 257 I CA 1.042 62.432 61.300 0.150 0.000 1.411 257 I CB -1.018 37.025 38.000 0.072 0.000 1.082 257 I HN 0.142 nan 8.210 nan 0.000 0.420 258 Q N 0.831 120.676 119.800 0.076 0.000 1.993 258 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 258 Q C 2.187 178.227 176.000 0.068 0.000 0.984 258 Q CA 1.190 57.026 55.803 0.056 0.000 0.837 258 Q CB -0.143 28.623 28.738 0.047 0.000 0.902 258 Q HN 0.337 nan 8.270 nan 0.000 0.423 259 K N 0.941 121.388 120.400 0.079 0.000 2.013 259 K HA -0.235 4.085 4.320 0.000 0.000 0.225 259 K C 2.082 178.737 176.600 0.091 0.000 1.056 259 K CA 1.267 57.601 56.287 0.079 0.000 0.971 259 K CB -1.112 31.439 32.500 0.085 0.000 0.731 259 K HN 0.188 nan 8.250 nan 0.000 0.450 260 L N 1.512 122.812 121.223 0.128 0.000 2.263 260 L HA -0.149 4.191 4.340 0.000 0.000 0.216 260 L C 2.064 178.972 176.870 0.062 0.000 1.111 260 L CA 1.315 56.227 54.840 0.121 0.000 0.773 260 L CB -0.225 41.949 42.059 0.192 0.000 0.906 260 L HN -0.006 nan 8.230 nan 0.000 0.439 261 V N -0.545 119.399 119.914 0.050 0.000 2.407 261 V HA -0.044 4.076 4.120 0.000 0.000 0.245 261 V C 2.562 178.683 176.094 0.045 0.000 1.041 261 V CA 1.389 63.705 62.300 0.027 0.000 1.040 261 V CB -1.434 30.399 31.823 0.017 0.000 0.671 261 V HN 0.564 nan 8.190 nan 0.000 0.455 262 G N 0.338 109.178 108.800 0.066 0.000 2.552 262 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 262 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 262 G C 1.571 176.549 174.900 0.129 0.000 1.240 262 G CA 1.113 46.274 45.100 0.102 0.000 0.796 262 G HN 0.446 nan 8.290 nan 0.000 0.568 263 K N 0.002 120.459 120.400 0.094 0.000 2.015 263 K HA -0.136 4.184 4.320 0.000 0.000 0.220 263 K C 2.552 179.202 176.600 0.082 0.000 1.055 263 K CA 1.559 57.886 56.287 0.068 0.000 0.951 263 K CB -0.649 31.869 32.500 0.030 0.000 0.725 263 K HN 0.228 nan 8.250 nan 0.000 0.449 264 L N 1.142 122.396 121.223 0.051 0.000 2.137 264 L HA -0.293 4.047 4.340 0.000 0.000 0.213 264 L C 2.342 179.240 176.870 0.047 0.000 1.085 264 L CA 1.318 56.178 54.840 0.034 0.000 0.760 264 L CB -0.507 41.556 42.059 0.006 0.000 0.893 264 L HN 0.354 nan 8.230 nan 0.000 0.434 265 N N -0.759 117.977 118.700 0.059 0.000 2.109 265 N HA -0.247 4.493 4.740 0.000 0.000 0.188 265 N C 1.755 177.283 175.510 0.031 0.000 1.034 265 N CA 1.250 54.317 53.050 0.028 0.000 0.846 265 N CB -0.297 38.202 38.487 0.020 0.000 1.010 265 N HN 0.330 nan 8.380 nan 0.000 0.425 266 W N 1.717 122.964 121.300 -0.088 0.000 2.311 266 W HA -0.181 4.479 4.660 0.000 0.000 0.326 266 W C 2.152 178.588 176.519 -0.138 0.000 1.239 266 W CA 2.457 59.729 57.345 -0.121 0.000 1.258 266 W CB -1.140 28.258 29.460 -0.103 0.000 1.165 266 W HN 0.237 nan 8.180 nan 0.000 0.466 267 A N 0.785 123.751 122.820 0.243 0.000 2.042 267 A HA -0.321 3.999 4.320 0.000 0.000 0.222 267 A C 2.118 179.778 177.584 0.127 0.000 1.167 267 A CA 3.247 55.386 52.037 0.172 0.000 0.649 267 A CB -1.377 17.719 19.000 0.160 0.000 0.809 267 A HN 0.472 nan 8.150 nan 0.000 0.457 268 S N -0.265 115.465 115.700 0.049 0.000 2.420 268 S HA -0.305 4.165 4.470 0.000 0.000 0.237 268 S C 1.818 176.373 174.600 -0.075 0.000 1.023 268 S CA 1.594 59.797 58.200 0.004 0.000 0.991 268 S CB -0.636 62.537 63.200 -0.046 0.000 0.792 268 S HN 0.760 nan 8.310 nan 0.000 0.488 269 Q N 0.205 119.888 119.800 -0.195 0.000 2.123 269 Q HA 0.003 4.343 4.340 0.000 0.000 0.199 269 Q C 2.028 177.904 176.000 -0.207 0.000 0.966 269 Q CA 1.087 56.672 55.803 -0.363 0.000 0.845 269 Q CB -0.307 27.916 28.738 -0.859 0.000 0.907 269 Q HN 0.511 nan 8.270 nan 0.000 0.439 270 I N 0.248 120.746 120.570 -0.120 0.000 2.087 270 I HA -0.180 3.990 4.170 0.000 0.000 0.231 270 I C 0.875 176.854 176.117 -0.231 0.000 1.058 270 I CA 1.294 62.470 61.300 -0.205 0.000 1.328 270 I CB -1.129 36.617 38.000 -0.423 0.000 1.079 270 I HN 0.061 nan 8.210 nan 0.000 0.397 271 Y N 0.858 121.206 120.300 0.080 0.000 2.326 271 Y HA 0.307 4.857 4.550 0.000 0.000 0.337 271 Y C -1.704 174.226 175.900 0.051 0.000 1.023 271 Y CA -2.324 55.840 58.100 0.106 0.000 1.143 271 Y CB -0.083 38.435 38.460 0.096 0.000 1.183 271 Y HN 0.069 nan 8.280 nan 0.000 0.485 272 P HA -0.029 nan 4.420 nan 0.000 0.233 272 P C 1.227 178.576 177.300 0.081 0.000 1.167 272 P CA 0.884 64.026 63.100 0.069 0.000 0.770 272 P CB 0.376 32.069 31.700 -0.013 0.000 0.837 273 G N 0.005 108.882 108.800 0.128 0.000 3.374 273 G HA2 0.099 4.059 3.960 0.000 0.000 0.252 273 G HA3 0.099 4.059 3.960 0.000 0.000 0.252 273 G C 0.085 175.006 174.900 0.034 0.000 1.326 273 G CA -0.039 45.103 45.100 0.072 0.000 1.133 273 G HN 0.119 nan 8.290 nan 0.000 0.528 274 I N 0.880 121.472 120.570 0.036 0.000 2.328 274 I HA 0.417 4.587 4.170 0.000 0.000 0.287 274 I C -0.342 175.770 176.117 -0.007 0.000 1.012 274 I CA -1.130 60.176 61.300 0.011 0.000 1.195 274 I CB 1.245 39.264 38.000 0.031 0.000 1.350 274 I HN -0.176 nan 8.210 nan 0.000 0.464 275 K N 4.737 125.125 120.400 -0.019 0.000 2.156 275 K HA 0.596 4.916 4.320 0.000 0.000 0.254 275 K C 0.488 177.067 176.600 -0.035 0.000 0.950 275 K CA -0.432 55.839 56.287 -0.027 0.000 0.849 275 K CB 3.089 35.572 32.500 -0.028 0.000 1.100 275 K HN 0.357 nan 8.250 nan 0.000 0.434 276 V N 1.033 120.925 119.914 -0.036 0.000 3.431 276 V HA 0.084 4.204 4.120 0.000 0.000 0.255 276 V C 1.882 177.950 176.094 -0.045 0.000 1.403 276 V CA -0.094 62.181 62.300 -0.041 0.000 1.101 276 V CB 0.059 31.863 31.823 -0.032 0.000 0.891 276 V HN 0.536 nan 8.190 nan 0.000 0.446 277 R N 1.536 122.013 120.500 -0.040 0.000 2.132 277 R HA -0.250 4.090 4.340 0.000 0.000 0.233 277 R C 2.352 178.625 176.300 -0.044 0.000 1.125 277 R CA 2.475 58.552 56.100 -0.038 0.000 0.914 277 R CB -0.821 29.459 30.300 -0.034 0.000 0.845 277 R HN 0.456 nan 8.270 nan 0.000 0.431 278 Q N -0.461 119.311 119.800 -0.046 0.000 2.376 278 Q HA -0.092 4.248 4.340 0.000 0.000 0.211 278 Q C 1.242 177.201 176.000 -0.069 0.000 0.986 278 Q CA 1.494 57.266 55.803 -0.052 0.000 0.886 278 Q CB 0.016 28.724 28.738 -0.050 0.000 0.927 278 Q HN 0.366 nan 8.270 nan 0.000 0.457 279 L N -1.321 119.856 121.223 -0.076 0.000 2.556 279 L HA 0.158 4.498 4.340 0.000 0.000 0.226 279 L C 1.892 178.705 176.870 -0.096 0.000 1.089 279 L CA 0.843 55.620 54.840 -0.105 0.000 0.864 279 L CB 0.062 42.049 42.059 -0.120 0.000 1.067 279 L HN 0.157 nan 8.230 nan 0.000 0.477 280 S N -1.219 114.441 115.700 -0.066 0.000 2.492 280 S HA 0.046 4.516 4.470 0.000 0.000 0.218 280 S C 2.219 176.793 174.600 -0.043 0.000 1.016 280 S CA 0.497 58.666 58.200 -0.050 0.000 0.916 280 S CB -0.248 62.930 63.200 -0.036 0.000 0.791 280 S HN 0.230 nan 8.310 nan 0.000 0.513 281 K N 2.741 123.114 120.400 -0.045 0.000 2.089 281 K HA 0.007 4.327 4.320 0.000 0.000 0.210 281 K C 2.033 178.612 176.600 -0.036 0.000 1.048 281 K CA 1.889 58.153 56.287 -0.037 0.000 0.926 281 K CB -1.950 30.527 32.500 -0.038 0.000 0.714 281 K HN 0.655 nan 8.250 nan 0.000 0.448 282 L N -0.757 120.437 121.223 -0.049 0.000 2.369 282 L HA -0.067 4.273 4.340 0.000 0.000 0.220 282 L C 0.972 177.825 176.870 -0.028 0.000 1.119 282 L CA 0.617 55.429 54.840 -0.046 0.000 0.780 282 L CB -0.631 41.386 42.059 -0.070 0.000 0.906 282 L HN 0.246 nan 8.230 nan 0.000 0.442 283 L N 0.085 121.294 121.223 -0.024 0.000 2.356 283 L HA 0.269 4.609 4.340 0.000 0.000 0.264 283 L C 0.883 177.745 176.870 -0.012 0.000 1.029 283 L CA -0.278 54.555 54.840 -0.011 0.000 0.897 283 L CB 1.359 43.414 42.059 -0.006 0.000 1.256 283 L HN -0.083 nan 8.230 nan 0.000 0.444 284 R N 1.253 121.747 120.500 -0.010 0.000 2.221 284 R HA 0.333 4.673 4.340 0.000 0.000 0.195 284 R C 0.560 176.856 176.300 -0.007 0.000 0.956 284 R CA 0.480 56.574 56.100 -0.010 0.000 1.064 284 R CB 0.888 31.181 30.300 -0.012 0.000 1.049 284 R HN 0.603 nan 8.270 nan 0.000 0.534 285 G N -1.587 107.211 108.800 -0.004 0.000 2.642 285 G HA2 0.218 4.178 3.960 0.000 0.000 0.293 285 G HA3 0.218 4.178 3.960 0.000 0.000 0.293 285 G C -1.103 173.798 174.900 0.001 0.000 1.341 285 G CA -0.438 44.661 45.100 -0.002 0.000 0.916 285 G HN -0.009 nan 8.290 nan 0.000 0.474 286 T N 0.233 114.788 114.554 0.002 0.000 2.867 286 T HA 0.123 4.473 4.350 0.000 0.000 0.229 286 T C 0.493 175.196 174.700 0.005 0.000 1.069 286 T CA 0.324 62.427 62.100 0.004 0.000 1.886 286 T CB -1.236 67.634 68.868 0.003 0.000 1.081 286 T HN 0.606 nan 8.240 nan 0.000 0.549 287 K N 2.577 122.981 120.400 0.007 0.000 2.221 287 K HA 0.790 5.110 4.320 0.000 0.000 0.243 287 K C 0.151 176.758 176.600 0.011 0.000 0.968 287 K CA -1.143 55.149 56.287 0.009 0.000 0.846 287 K CB 1.590 34.095 32.500 0.009 0.000 1.141 287 K HN 0.337 nan 8.250 nan 0.000 0.434 288 A N 1.674 124.500 122.820 0.011 0.000 2.475 288 A HA 0.102 4.422 4.320 0.000 0.000 0.239 288 A C 1.133 178.727 177.584 0.017 0.000 1.087 288 A CA -0.208 51.837 52.037 0.013 0.000 0.779 288 A CB -0.150 18.857 19.000 0.012 0.000 1.036 288 A HN 0.793 nan 8.150 nan 0.000 0.506 289 L N 0.606 121.840 121.223 0.017 0.000 2.084 289 L HA -0.079 4.261 4.340 0.000 0.000 0.202 289 L C 2.830 179.715 176.870 0.025 0.000 1.074 289 L CA 1.721 56.574 54.840 0.022 0.000 0.757 289 L CB -0.792 41.278 42.059 0.020 0.000 0.918 289 L HN 0.990 nan 8.230 nan 0.000 0.444 290 T N -2.218 112.347 114.554 0.019 0.000 3.118 290 T HA -0.214 4.136 4.350 0.000 0.000 0.269 290 T C 0.752 175.466 174.700 0.023 0.000 1.166 290 T CA 0.304 62.415 62.100 0.018 0.000 1.073 290 T CB -0.631 68.244 68.868 0.011 0.000 0.884 290 T HN 0.296 nan 8.240 nan 0.000 0.550 291 E N 1.804 122.019 120.200 0.026 0.000 2.166 291 E HA 0.284 4.634 4.350 0.000 0.000 0.279 291 E C -0.229 176.396 176.600 0.041 0.000 1.095 291 E CA -0.594 55.823 56.400 0.028 0.000 0.888 291 E CB 0.599 30.313 29.700 0.023 0.000 1.041 291 E HN 0.248 nan 8.360 nan 0.000 0.414 292 V N 5.301 125.240 119.914 0.043 0.000 3.061 292 V HA -0.069 4.051 4.120 0.000 0.000 0.306 292 V C 0.533 176.664 176.094 0.062 0.000 1.118 292 V CA 0.427 62.764 62.300 0.061 0.000 1.231 292 V CB 0.249 32.103 31.823 0.052 0.000 0.956 292 V HN 0.573 nan 8.190 nan 0.000 0.499 293 I N 3.356 123.978 120.570 0.087 0.000 2.656 293 I HA 0.460 4.630 4.170 0.000 0.000 0.292 293 I C -2.738 173.416 176.117 0.062 0.000 1.144 293 I CA -2.547 58.788 61.300 0.060 0.000 1.038 293 I CB 1.659 39.687 38.000 0.047 0.000 1.244 293 I HN 0.462 nan 8.210 nan 0.000 0.420 294 P HA 0.419 nan 4.420 nan 0.000 0.292 294 P C -0.261 177.022 177.300 -0.027 0.000 1.326 294 P CA -0.474 62.638 63.100 0.020 0.000 0.787 294 P CB 0.798 32.506 31.700 0.014 0.000 0.903 295 L N 3.225 124.415 121.223 -0.055 0.000 2.534 295 L HA 0.055 4.395 4.340 0.000 0.000 0.271 295 L C 0.634 177.449 176.870 -0.092 0.000 1.178 295 L CA 0.467 55.220 54.840 -0.146 0.000 0.907 295 L CB 0.106 42.024 42.059 -0.234 0.000 1.164 295 L HN 0.412 nan 8.230 nan 0.000 0.482 296 T N 2.478 116.974 114.554 -0.096 0.000 2.898 296 T HA 0.060 4.410 4.350 0.000 0.000 0.301 296 T C 1.422 176.083 174.700 -0.066 0.000 1.049 296 T CA 0.178 62.238 62.100 -0.067 0.000 1.095 296 T CB 1.355 70.185 68.868 -0.063 0.000 0.976 296 T HN 0.798 nan 8.240 nan 0.000 0.539 297 E N 0.928 121.100 120.200 -0.046 0.000 2.333 297 E HA -0.034 4.316 4.350 0.000 0.000 0.198 297 E C 1.999 178.571 176.600 -0.046 0.000 1.007 297 E CA 1.513 57.889 56.400 -0.040 0.000 0.845 297 E CB -1.128 28.555 29.700 -0.027 0.000 0.766 297 E HN 0.881 nan 8.360 nan 0.000 0.507 298 E N -0.563 119.606 120.200 -0.051 0.000 2.400 298 E HA 0.569 4.919 4.350 0.000 0.000 0.195 298 E C 2.128 178.687 176.600 -0.069 0.000 1.012 298 E CA 1.058 57.427 56.400 -0.051 0.000 0.875 298 E CB -0.204 29.469 29.700 -0.044 0.000 0.859 298 E HN 0.746 nan 8.360 nan 0.000 0.498 299 A N 0.671 123.438 122.820 -0.089 0.000 1.922 299 A HA 0.197 4.517 4.320 0.000 0.000 0.216 299 A C 2.066 179.563 177.584 -0.145 0.000 1.370 299 A CA 1.201 53.163 52.037 -0.125 0.000 0.627 299 A CB -0.363 18.543 19.000 -0.157 0.000 1.060 299 A HN 0.381 nan 8.150 nan 0.000 0.487 300 E N -0.179 119.925 120.200 -0.159 0.000 2.394 300 E HA -0.229 4.121 4.350 0.000 0.000 0.202 300 E C 1.615 178.160 176.600 -0.091 0.000 1.029 300 E CA 1.265 57.578 56.400 -0.146 0.000 0.855 300 E CB -0.393 29.247 29.700 -0.101 0.000 0.770 300 E HN 0.506 nan 8.360 nan 0.000 0.527 301 L N 0.555 121.731 121.223 -0.079 0.000 1.994 301 L HA -0.137 4.203 4.340 0.000 0.000 0.208 301 L C 1.765 178.599 176.870 -0.060 0.000 1.071 301 L CA 1.944 56.749 54.840 -0.058 0.000 0.745 301 L CB -0.301 41.728 42.059 -0.051 0.000 0.892 301 L HN 0.019 nan 8.230 nan 0.000 0.431 302 E N -0.400 119.757 120.200 -0.072 0.000 2.385 302 E HA -0.019 4.331 4.350 0.000 0.000 0.194 302 E C 2.006 178.559 176.600 -0.078 0.000 1.013 302 E CA 0.763 57.122 56.400 -0.068 0.000 0.866 302 E CB -0.308 29.354 29.700 -0.064 0.000 0.832 302 E HN 0.486 nan 8.360 nan 0.000 0.500 303 L N 1.453 122.613 121.223 -0.104 0.000 1.943 303 L HA -0.115 4.225 4.340 0.000 0.000 0.215 303 L C 2.066 178.898 176.870 -0.062 0.000 1.074 303 L CA 2.616 57.391 54.840 -0.110 0.000 0.759 303 L CB -1.033 40.918 42.059 -0.180 0.000 0.888 303 L HN 0.029 nan 8.230 nan 0.000 0.433 304 A N -1.452 121.341 122.820 -0.046 0.000 2.225 304 A HA -0.138 4.182 4.320 0.000 0.000 0.215 304 A C 2.169 179.730 177.584 -0.038 0.000 1.164 304 A CA 1.433 53.455 52.037 -0.025 0.000 0.710 304 A CB -0.664 18.331 19.000 -0.010 0.000 0.780 304 A HN 0.655 nan 8.150 nan 0.000 0.473 305 E N 0.369 120.540 120.200 -0.047 0.000 2.099 305 E HA -0.062 4.288 4.350 0.000 0.000 0.191 305 E C 1.562 178.126 176.600 -0.059 0.000 0.962 305 E CA 0.499 56.871 56.400 -0.048 0.000 0.826 305 E CB -0.301 29.372 29.700 -0.045 0.000 0.788 305 E HN 0.483 nan 8.360 nan 0.000 0.461 306 N N 1.667 120.329 118.700 -0.064 0.000 2.104 306 N HA -0.195 4.545 4.740 0.000 0.000 0.190 306 N C 1.931 177.380 175.510 -0.101 0.000 1.024 306 N CA 1.731 54.736 53.050 -0.075 0.000 0.853 306 N CB -0.373 38.075 38.487 -0.066 0.000 1.008 306 N HN 0.306 nan 8.380 nan 0.000 0.424 307 R N 0.727 121.175 120.500 -0.087 0.000 2.127 307 R HA -0.049 4.291 4.340 0.000 0.000 0.238 307 R C 1.641 177.876 176.300 -0.109 0.000 1.134 307 R CA 1.201 57.241 56.100 -0.100 0.000 0.975 307 R CB -0.392 29.866 30.300 -0.071 0.000 0.865 307 R HN 0.068 nan 8.270 nan 0.000 0.447 308 E N 1.369 121.516 120.200 -0.088 0.000 2.204 308 E HA -0.131 4.219 4.350 0.000 0.000 0.195 308 E C 1.690 178.222 176.600 -0.113 0.000 0.990 308 E CA 0.926 57.278 56.400 -0.080 0.000 0.821 308 E CB 0.084 29.749 29.700 -0.058 0.000 0.750 308 E HN 0.434 nan 8.360 nan 0.000 0.477 309 I N 0.459 120.937 120.570 -0.154 0.000 3.251 309 I HA -0.094 4.076 4.170 0.000 0.000 0.277 309 I C 1.318 177.175 176.117 -0.434 0.000 1.268 309 I CA 0.436 61.597 61.300 -0.231 0.000 1.449 309 I CB -0.687 37.187 38.000 -0.209 0.000 1.083 309 I HN 0.002 nan 8.210 nan 0.000 0.464 310 L N 1.487 122.492 121.223 -0.363 0.000 3.029 310 L HA 0.252 4.592 4.340 0.000 0.000 0.231 310 L C 0.746 177.508 176.870 -0.180 0.000 1.327 310 L CA 0.130 54.731 54.840 -0.398 0.000 1.166 310 L CB -0.318 41.578 42.059 -0.272 0.000 1.532 310 L HN 0.102 nan 8.230 nan 0.000 0.473 311 K N -0.661 119.658 120.400 -0.135 0.000 2.603 311 K HA 0.255 4.575 4.320 0.000 0.000 0.202 311 K C -0.095 176.509 176.600 0.006 0.000 1.279 311 K CA -0.137 56.126 56.287 -0.041 0.000 1.056 311 K CB 1.408 33.882 32.500 -0.043 0.000 1.062 311 K HN 0.149 nan 8.250 nan 0.000 0.606 312 E N 1.023 121.236 120.200 0.021 0.000 2.450 312 E HA 0.365 4.716 4.350 0.000 0.000 0.272 312 E C -2.662 174.037 176.600 0.164 0.000 0.967 312 E CA -1.840 54.603 56.400 0.073 0.000 0.818 312 E CB 1.194 30.917 29.700 0.039 0.000 1.401 312 E HN -0.082 nan 8.360 nan 0.000 0.450 313 P HA 0.139 nan 4.420 nan 0.000 0.275 313 P C 0.182 177.608 177.300 0.209 0.000 1.227 313 P CA -0.241 62.962 63.100 0.173 0.000 0.781 313 P CB 0.536 32.311 31.700 0.125 0.000 0.906 314 V N 2.570 122.615 119.914 0.218 0.000 3.524 314 V HA -0.145 3.975 4.120 0.000 0.000 0.303 314 V C 1.696 177.895 176.094 0.175 0.000 1.130 314 V CA 0.182 62.594 62.300 0.186 0.000 1.225 314 V CB -0.719 31.142 31.823 0.064 0.000 1.056 314 V HN 0.657 nan 8.190 nan 0.000 0.495 315 H N 2.468 121.605 119.070 0.112 0.000 5.096 315 H HA 0.052 4.608 4.556 0.000 0.000 0.161 315 H C 1.328 176.713 175.328 0.095 0.000 0.953 315 H CA 1.037 57.145 56.048 0.100 0.000 1.391 315 H CB -1.034 28.775 29.762 0.078 0.000 1.595 315 H HN 1.009 nan 8.280 nan 0.000 0.935 316 G N 2.711 111.601 108.800 0.150 0.000 2.415 316 G HA2 -0.226 3.734 3.960 0.000 0.000 0.283 316 G HA3 -0.226 3.734 3.960 0.000 0.000 0.283 316 G C 0.002 175.028 174.900 0.209 0.000 1.014 316 G CA 0.265 45.457 45.100 0.154 0.000 1.323 316 G HN 0.433 nan 8.290 nan 0.000 0.502 317 V N 2.375 122.410 119.914 0.203 0.000 2.607 317 V HA 0.708 4.828 4.120 0.000 0.000 0.289 317 V C 0.395 176.662 176.094 0.288 0.000 1.053 317 V CA -0.147 62.290 62.300 0.229 0.000 0.996 317 V CB 1.086 32.995 31.823 0.144 0.000 0.995 317 V HN 0.777 nan 8.190 nan 0.000 0.476 318 Y N 3.109 123.455 120.300 0.078 0.000 2.477 318 Y HA 0.725 5.275 4.550 0.000 0.000 0.347 318 Y C -1.173 174.784 175.900 0.095 0.000 0.981 318 Y CA -1.631 56.520 58.100 0.084 0.000 1.033 318 Y CB 1.416 39.902 38.460 0.044 0.000 1.245 318 Y HN 0.598 nan 8.280 nan 0.000 0.455 319 Y N 3.199 123.462 120.300 -0.061 0.000 2.335 319 Y HA 0.438 4.988 4.550 0.000 0.000 0.339 319 Y C -1.226 174.603 175.900 -0.119 0.000 0.987 319 Y CA -1.414 56.567 58.100 -0.198 0.000 1.140 319 Y CB 1.260 39.660 38.460 -0.099 0.000 1.173 319 Y HN 0.839 nan 8.280 nan 0.000 0.486 320 D N 9.118 129.093 120.400 -0.709 0.000 2.412 320 D HA 0.311 4.951 4.640 0.000 0.000 0.224 320 D C -1.856 173.931 176.300 -0.855 0.000 1.093 320 D CA -2.489 51.156 54.000 -0.591 0.000 0.850 320 D CB 1.471 42.107 40.800 -0.273 0.000 1.046 320 D HN 0.396 nan 8.370 nan 0.000 0.507 321 P HA -0.095 nan 4.420 nan 0.000 0.236 321 P C 0.461 177.628 177.300 -0.221 0.000 1.172 321 P CA 0.560 63.335 63.100 -0.542 0.000 0.759 321 P CB 0.417 31.958 31.700 -0.264 0.000 0.843 322 S N -1.054 114.514 115.700 -0.220 0.000 2.486 322 S HA 0.075 4.545 4.470 0.000 0.000 0.220 322 S C 0.976 175.507 174.600 -0.115 0.000 1.011 322 S CA 0.310 58.431 58.200 -0.131 0.000 0.921 322 S CB 0.031 63.168 63.200 -0.104 0.000 0.785 322 S HN 0.288 nan 8.310 nan 0.000 0.517 323 K N 1.433 121.747 120.400 -0.144 0.000 2.109 323 K HA 0.383 4.703 4.320 0.000 0.000 0.243 323 K C -0.713 175.836 176.600 -0.086 0.000 1.006 323 K CA -0.629 55.591 56.287 -0.113 0.000 0.917 323 K CB 0.449 32.867 32.500 -0.138 0.000 1.081 323 K HN -0.030 nan 8.250 nan 0.000 0.468 324 D N -0.092 120.259 120.400 -0.080 0.000 2.440 324 D HA 0.330 4.970 4.640 0.000 0.000 0.269 324 D C -1.011 175.209 176.300 -0.132 0.000 1.249 324 D CA -0.148 53.807 54.000 -0.075 0.000 1.055 324 D CB 0.456 41.214 40.800 -0.070 0.000 1.104 324 D HN 0.014 nan 8.370 nan 0.000 0.561 325 L N 0.350 121.472 121.223 -0.169 0.000 2.410 325 L HA 0.523 4.863 4.340 0.000 0.000 0.270 325 L C -1.328 175.312 176.870 -0.384 0.000 0.983 325 L CA -0.321 54.341 54.840 -0.296 0.000 0.822 325 L CB 1.526 43.419 42.059 -0.277 0.000 1.285 325 L HN 0.324 nan 8.230 nan 0.000 0.409 326 I N 2.844 123.048 120.570 -0.611 0.000 2.646 326 I HA 0.854 5.024 4.170 0.000 0.000 0.299 326 I C -0.522 175.036 176.117 -0.930 0.000 1.036 326 I CA -0.891 59.941 61.300 -0.779 0.000 1.074 326 I CB 2.123 39.528 38.000 -0.991 0.000 1.258 326 I HN 0.674 nan 8.210 nan 0.000 0.430 327 A N 4.510 126.837 122.820 -0.822 0.000 2.455 327 A HA 0.697 5.017 4.320 0.000 0.000 0.300 327 A C -1.063 176.207 177.584 -0.523 0.000 1.040 327 A CA -0.575 51.009 52.037 -0.755 0.000 0.697 327 A CB 1.633 19.969 19.000 -1.107 0.000 1.265 327 A HN 0.753 nan 8.150 nan 0.000 0.407 328 E N 1.130 121.167 120.200 -0.273 0.000 2.227 328 E HA 0.648 4.998 4.350 0.000 0.000 0.268 328 E C -1.361 175.210 176.600 -0.048 0.000 0.907 328 E CA -0.557 55.776 56.400 -0.111 0.000 0.786 328 E CB 2.478 32.180 29.700 0.003 0.000 1.191 328 E HN 0.573 nan 8.360 nan 0.000 0.411 329 I N 2.939 123.526 120.570 0.028 0.000 2.478 329 I HA 0.121 4.291 4.170 0.000 0.000 0.287 329 I C -0.760 175.459 176.117 0.171 0.000 1.042 329 I CA -0.752 60.632 61.300 0.140 0.000 1.067 329 I CB 1.622 39.732 38.000 0.183 0.000 1.233 329 I HN 0.310 nan 8.210 nan 0.000 0.431 330 Q N 6.440 126.341 119.800 0.169 0.000 2.333 330 Q HA 0.328 4.668 4.340 0.000 0.000 0.268 330 Q C -0.751 175.268 176.000 0.033 0.000 1.007 330 Q CA -0.965 54.902 55.803 0.107 0.000 0.810 330 Q CB 2.383 31.169 28.738 0.079 0.000 1.264 330 Q HN 0.506 nan 8.270 nan 0.000 0.452 331 K N 2.559 122.899 120.400 -0.099 0.000 2.315 331 K HA -0.086 4.234 4.320 0.000 0.000 0.281 331 K C 0.544 176.875 176.600 -0.447 0.000 1.086 331 K CA 0.200 56.130 56.287 -0.594 0.000 1.042 331 K CB 0.498 32.677 32.500 -0.535 0.000 0.949 331 K HN 0.496 nan 8.250 nan 0.000 0.450 332 Q N 2.881 122.407 119.800 -0.456 0.000 2.172 332 Q HA 0.071 4.412 4.340 0.000 0.000 0.200 332 Q C 0.199 176.027 176.000 -0.287 0.000 0.964 332 Q CA 1.422 57.061 55.803 -0.274 0.000 0.855 332 Q CB 0.297 28.929 28.738 -0.176 0.000 0.918 332 Q HN 0.952 nan 8.270 nan 0.000 0.444 333 G N -0.883 107.681 108.800 -0.393 0.000 2.528 333 G HA2 0.003 3.963 3.960 0.000 0.000 0.681 333 G HA3 0.003 3.963 3.960 0.000 0.000 0.681 333 G C -1.429 173.351 174.900 -0.199 0.000 1.340 333 G CA -0.479 44.460 45.100 -0.269 0.000 0.855 333 G HN 0.045 nan 8.290 nan 0.000 0.649 334 Q N -1.022 118.700 119.800 -0.130 0.000 2.452 334 Q HA -0.209 4.131 4.340 0.000 0.000 0.318 334 Q C 1.760 177.743 176.000 -0.029 0.000 1.386 334 Q CA 2.688 58.454 55.803 -0.062 0.000 0.872 334 Q CB -1.634 27.071 28.738 -0.055 0.000 1.151 334 Q HN 2.946 nan 8.270 nan 0.000 0.417 335 G N -0.666 108.138 108.800 0.007 0.000 2.257 335 G HA2 -0.366 3.594 3.960 0.000 0.000 0.267 335 G HA3 -0.366 3.594 3.960 0.000 0.000 0.267 335 G C 0.215 175.257 174.900 0.236 0.000 0.984 335 G CA 0.848 46.066 45.100 0.196 0.000 0.626 335 G HN 0.473 nan 8.290 nan 0.000 0.540 336 Q N -0.875 118.901 119.800 -0.039 0.000 2.299 336 Q HA 0.559 4.899 4.340 0.000 0.000 0.246 336 Q C -0.576 175.285 176.000 -0.231 0.000 0.935 336 Q CA -0.166 55.649 55.803 0.020 0.000 0.887 336 Q CB 0.826 29.544 28.738 -0.033 0.000 1.223 336 Q HN 0.441 nan 8.270 nan 0.000 0.439 337 W N 0.092 121.478 121.300 0.143 0.000 3.107 337 W HA 0.462 5.123 4.660 0.000 0.000 0.331 337 W C -0.656 175.943 176.519 0.133 0.000 1.204 337 W CA -0.568 56.876 57.345 0.165 0.000 1.184 337 W CB 1.453 31.068 29.460 0.258 0.000 1.421 337 W HN 0.563 nan 8.180 nan 0.000 0.544 338 T N -0.732 113.991 114.554 0.282 0.000 2.906 338 T HA 0.846 5.196 4.350 0.000 0.000 0.295 338 T C -1.407 173.337 174.700 0.073 0.000 1.075 338 T CA -0.872 61.270 62.100 0.071 0.000 1.005 338 T CB 2.214 71.074 68.868 -0.012 0.000 1.136 338 T HN 0.569 nan 8.240 nan 0.000 0.498 339 Y N -1.151 119.077 120.300 -0.119 0.000 2.581 339 Y HA 0.802 5.353 4.550 0.000 0.000 0.337 339 Y C -1.700 173.992 175.900 -0.346 0.000 1.108 339 Y CA -1.428 56.545 58.100 -0.212 0.000 1.033 339 Y CB 1.283 39.661 38.460 -0.138 0.000 1.318 339 Y HN 0.622 nan 8.280 nan 0.000 0.459 340 Q N 2.653 122.367 119.800 -0.144 0.000 2.372 340 Q HA 0.710 5.050 4.340 0.000 0.000 0.273 340 Q C -1.506 174.427 176.000 -0.111 0.000 1.078 340 Q CA -0.652 55.028 55.803 -0.206 0.000 0.806 340 Q CB 3.254 31.765 28.738 -0.380 0.000 1.332 340 Q HN 0.795 nan 8.270 nan 0.000 0.435 341 I N 3.263 123.766 120.570 -0.112 0.000 2.382 341 I HA 0.503 4.673 4.170 0.000 0.000 0.286 341 I C -1.257 174.691 176.117 -0.282 0.000 1.002 341 I CA -0.985 60.129 61.300 -0.310 0.000 1.135 341 I CB 0.652 38.480 38.000 -0.287 0.000 1.288 341 I HN 0.642 nan 8.210 nan 0.000 0.448 342 Y N 3.207 123.307 120.300 -0.333 0.000 2.588 342 Y HA 0.520 5.070 4.550 0.000 0.000 0.343 342 Y C 0.072 175.791 175.900 -0.302 0.000 1.065 342 Y CA -0.935 56.985 58.100 -0.300 0.000 1.038 342 Y CB 1.180 39.504 38.460 -0.227 0.000 1.297 342 Y HN 0.400 nan 8.280 nan 0.000 0.467 343 Q N -0.049 119.697 119.800 -0.091 0.000 2.390 343 Q HA 0.205 4.545 4.340 0.000 0.000 0.216 343 Q C -0.446 175.563 176.000 0.014 0.000 0.916 343 Q CA 0.463 56.184 55.803 -0.137 0.000 0.911 343 Q CB 0.726 29.342 28.738 -0.203 0.000 1.035 343 Q HN 0.635 nan 8.270 nan 0.000 0.541 344 E N 0.761 120.988 120.200 0.045 0.000 2.227 344 E HA 0.366 4.716 4.350 0.000 0.000 0.268 344 E C -2.579 173.973 176.600 -0.081 0.000 0.907 344 E CA -2.449 53.957 56.400 0.010 0.000 0.786 344 E CB 1.514 31.191 29.700 -0.038 0.000 1.191 344 E HN -0.098 nan 8.360 nan 0.000 0.411 345 P HA 0.019 nan 4.420 nan 0.000 0.263 345 P C -0.510 176.516 177.300 -0.457 0.000 1.195 345 P CA 0.257 62.966 63.100 -0.652 0.000 0.762 345 P CB -0.028 31.370 31.700 -0.503 0.000 0.799 346 F N 1.000 120.776 119.950 -0.289 0.000 2.914 346 F HA -0.226 4.302 4.527 0.000 0.000 0.304 346 F C 0.727 176.470 175.800 -0.094 0.000 0.712 346 F CA 0.935 58.855 58.000 -0.134 0.000 1.211 346 F CB -2.098 36.844 39.000 -0.098 0.000 1.515 346 F HN 0.296 nan 8.300 nan 0.000 0.350 347 K N 1.045 121.438 120.400 -0.012 0.000 3.082 347 K HA 0.301 4.621 4.320 0.000 0.000 0.203 347 K C 0.012 176.622 176.600 0.016 0.000 1.177 347 K CA -0.313 55.987 56.287 0.022 0.000 1.041 347 K CB -0.025 32.484 32.500 0.016 0.000 1.312 347 K HN 0.051 nan 8.250 nan 0.000 0.526 348 N N 0.914 119.636 118.700 0.037 0.000 2.353 348 N HA -0.083 4.658 4.740 0.000 0.000 0.248 348 N C 0.706 176.234 175.510 0.030 0.000 1.240 348 N CA 0.457 53.542 53.050 0.058 0.000 0.862 348 N CB 0.766 39.296 38.487 0.072 0.000 1.086 348 N HN 0.294 nan 8.380 nan 0.000 0.453 349 L N 0.746 121.954 121.223 -0.025 0.000 2.515 349 L HA 0.193 4.533 4.340 0.000 0.000 0.223 349 L C 0.744 177.669 176.870 0.092 0.000 1.079 349 L CA 0.456 55.272 54.840 -0.040 0.000 0.857 349 L CB 0.261 42.127 42.059 -0.322 0.000 1.050 349 L HN 0.496 nan 8.230 nan 0.000 0.476 350 K N -0.122 120.320 120.400 0.070 0.000 2.589 350 K HA 0.285 4.605 4.320 0.000 0.000 0.265 350 K C -1.545 175.072 176.600 0.028 0.000 0.935 350 K CA -0.347 56.020 56.287 0.133 0.000 0.850 350 K CB 1.812 34.499 32.500 0.311 0.000 1.372 350 K HN -0.104 nan 8.250 nan 0.000 0.420 351 T N -0.029 114.503 114.554 -0.037 0.000 2.893 351 T HA 0.860 5.210 4.350 0.000 0.000 0.293 351 T C -0.029 174.483 174.700 -0.313 0.000 1.027 351 T CA -0.676 61.281 62.100 -0.237 0.000 0.988 351 T CB 1.957 70.706 68.868 -0.199 0.000 1.043 351 T HN 0.713 nan 8.240 nan 0.000 0.461 352 G N 0.929 109.288 108.800 -0.735 0.000 2.619 352 G HA2 0.707 4.667 3.960 0.000 0.000 0.305 352 G HA3 0.707 4.667 3.960 0.000 0.000 0.305 352 G C -2.019 172.396 174.900 -0.807 0.000 1.330 352 G CA -1.286 43.380 45.100 -0.723 0.000 0.789 352 G HN 0.941 nan 8.290 nan 0.000 0.487 353 K N -0.355 119.809 120.400 -0.392 0.000 2.716 353 K HA 0.380 4.700 4.320 0.000 0.000 0.249 353 K C -1.657 175.018 176.600 0.125 0.000 1.004 353 K CA -0.879 55.340 56.287 -0.113 0.000 0.968 353 K CB 1.791 34.275 32.500 -0.028 0.000 1.214 353 K HN 0.567 nan 8.250 nan 0.000 0.476 354 Y N 3.838 124.263 120.300 0.210 0.000 2.650 354 Y HA 0.181 4.731 4.550 0.000 0.000 0.342 354 Y C 1.008 177.038 175.900 0.216 0.000 1.110 354 Y CA 0.325 58.569 58.100 0.240 0.000 1.438 354 Y CB 0.585 39.198 38.460 0.256 0.000 1.181 354 Y HN 0.857 nan 8.280 nan 0.000 0.526 355 A N 6.760 129.437 122.820 -0.239 0.000 1.881 355 A HA 0.144 4.464 4.320 0.000 0.000 0.208 355 A C 0.582 177.933 177.584 -0.388 0.000 1.264 355 A CA 1.318 53.230 52.037 -0.207 0.000 0.629 355 A CB -0.210 18.705 19.000 -0.143 0.000 0.906 355 A HN 0.818 nan 8.150 nan 0.000 0.476 356 R N -1.924 118.272 120.500 -0.506 0.000 2.833 356 R HA 0.347 4.687 4.340 0.000 0.000 0.259 356 R C -1.975 174.187 176.300 -0.231 0.000 1.047 356 R CA -0.435 55.436 56.100 -0.382 0.000 0.916 356 R CB 0.361 30.615 30.300 -0.076 0.000 1.259 356 R HN 0.514 nan 8.270 nan 0.000 0.482 357 M N 3.741 123.273 119.600 -0.114 0.000 2.157 357 M HA 0.270 4.750 4.480 0.000 0.000 0.354 357 M C 1.366 177.639 176.300 -0.044 0.000 1.170 357 M CA -0.205 55.067 55.300 -0.048 0.000 1.060 357 M CB 1.523 34.128 32.600 0.008 0.000 1.615 357 M HN 0.678 nan 8.290 nan 0.000 0.460 358 R N 2.057 122.533 120.500 -0.039 0.000 2.316 358 R HA -0.110 4.230 4.340 0.000 0.000 0.232 358 R C 1.092 177.381 176.300 -0.019 0.000 1.137 358 R CA 1.307 57.393 56.100 -0.023 0.000 1.012 358 R CB -0.125 30.162 30.300 -0.023 0.000 0.859 358 R HN 0.911 nan 8.270 nan 0.000 0.474 359 G N -1.339 107.418 108.800 -0.072 0.000 3.678 359 G HA2 0.248 4.209 3.960 0.000 0.000 0.287 359 G HA3 0.248 4.209 3.960 0.000 0.000 0.287 359 G C 0.712 175.354 174.900 -0.430 0.000 1.280 359 G CA 0.207 45.192 45.100 -0.191 0.000 1.118 359 G HN 0.296 nan 8.290 nan 0.000 0.563 360 A N 0.146 122.851 122.820 -0.192 0.000 2.119 360 A HA 0.155 4.475 4.320 0.000 0.000 0.216 360 A C 1.320 178.839 177.584 -0.108 0.000 1.152 360 A CA 0.774 52.719 52.037 -0.153 0.000 0.708 360 A CB -0.635 18.366 19.000 0.001 0.000 0.805 360 A HN 0.699 nan 8.150 nan 0.000 0.460 361 H N -0.342 118.699 119.070 -0.049 0.000 2.845 361 H HA -0.204 4.352 4.556 0.000 0.000 0.296 361 H C 0.651 175.948 175.328 -0.052 0.000 1.116 361 H CA 0.873 56.886 56.048 -0.058 0.000 1.162 361 H CB -2.416 27.291 29.762 -0.092 0.000 1.338 361 H HN 1.005 nan 8.280 nan 0.000 0.370 362 T N -2.677 111.926 114.554 0.082 0.000 3.882 362 T HA -0.308 4.042 4.350 0.000 0.000 0.366 362 T C -0.270 174.452 174.700 0.037 0.000 0.760 362 T CA 1.206 63.341 62.100 0.058 0.000 1.931 362 T CB -1.743 67.149 68.868 0.039 0.000 1.807 362 T HN 0.790 nan 8.240 nan 0.000 0.790 363 N N -0.171 118.537 118.700 0.014 0.000 2.617 363 N HA 0.450 5.190 4.740 0.000 0.000 0.263 363 N C 0.511 176.029 175.510 0.013 0.000 1.074 363 N CA -0.532 52.492 53.050 -0.043 0.000 0.841 363 N CB 1.112 39.484 38.487 -0.192 0.000 1.221 363 N HN 0.243 nan 8.380 nan 0.000 0.529 364 D N 1.201 121.693 120.400 0.154 0.000 2.149 364 D HA -0.217 4.423 4.640 0.000 0.000 0.194 364 D C 1.855 178.261 176.300 0.176 0.000 1.001 364 D CA 1.234 55.446 54.000 0.352 0.000 0.849 364 D CB 0.126 41.182 40.800 0.426 0.000 0.939 364 D HN 0.259 nan 8.370 nan 0.000 0.449 365 V N 0.702 120.699 119.914 0.139 0.000 2.219 365 V HA -0.341 3.779 4.120 0.000 0.000 0.248 365 V C 2.362 178.514 176.094 0.097 0.000 1.053 365 V CA 2.075 64.499 62.300 0.207 0.000 1.009 365 V CB -0.704 31.260 31.823 0.235 0.000 0.636 365 V HN 0.158 nan 8.190 nan 0.000 0.445 366 K N -0.358 119.918 120.400 -0.207 0.000 2.059 366 K HA -0.295 4.025 4.320 0.000 0.000 0.212 366 K C 2.322 178.784 176.600 -0.229 0.000 1.050 366 K CA 2.218 58.206 56.287 -0.499 0.000 0.927 366 K CB -0.225 31.658 32.500 -1.028 0.000 0.714 366 K HN 0.616 nan 8.250 nan 0.000 0.447 367 Q N 0.198 119.871 119.800 -0.211 0.000 2.050 367 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 367 Q C 2.226 177.857 176.000 -0.615 0.000 0.980 367 Q CA 1.454 57.086 55.803 -0.286 0.000 0.840 367 Q CB -0.273 28.384 28.738 -0.135 0.000 0.898 367 Q HN 0.270 nan 8.270 nan 0.000 0.424 368 L N 1.382 122.215 121.223 -0.649 0.000 1.989 368 L HA -0.228 4.113 4.340 0.000 0.000 0.211 368 L C 2.535 179.282 176.870 -0.204 0.000 1.071 368 L CA 2.696 57.169 54.840 -0.612 0.000 0.749 368 L CB -1.263 40.671 42.059 -0.208 0.000 0.890 368 L HN 0.432 nan 8.230 nan 0.000 0.431 369 T N -2.871 111.780 114.554 0.161 0.000 2.597 369 T HA -0.301 4.049 4.350 0.000 0.000 0.267 369 T C 1.704 176.402 174.700 -0.003 0.000 1.053 369 T CA 1.745 64.050 62.100 0.341 0.000 1.165 369 T CB -0.988 68.118 68.868 0.396 0.000 0.863 369 T HN 0.552 nan 8.240 nan 0.000 0.427 370 E N 1.725 121.833 120.200 -0.153 0.000 2.130 370 E HA -0.122 4.228 4.350 0.000 0.000 0.196 370 E C 2.630 178.910 176.600 -0.534 0.000 0.998 370 E CA 1.155 57.391 56.400 -0.274 0.000 0.806 370 E CB -0.455 29.133 29.700 -0.186 0.000 0.738 370 E HN 0.732 nan 8.360 nan 0.000 0.459 371 A N 0.811 123.140 122.820 -0.817 0.000 1.898 371 A HA -0.127 4.193 4.320 0.000 0.000 0.216 371 A C 2.501 179.854 177.584 -0.385 0.000 1.181 371 A CA 1.132 52.592 52.037 -0.962 0.000 0.620 371 A CB -0.558 17.904 19.000 -0.898 0.000 0.819 371 A HN 0.108 nan 8.150 nan 0.000 0.442 372 V N 0.255 120.055 119.914 -0.189 0.000 2.220 372 V HA -0.362 3.758 4.120 0.000 0.000 0.246 372 V C 2.632 178.696 176.094 -0.051 0.000 1.049 372 V CA 2.284 64.561 62.300 -0.039 0.000 1.003 372 V CB -1.282 30.518 31.823 -0.038 0.000 0.634 372 V HN 0.632 nan 8.190 nan 0.000 0.444 373 Q N 0.050 119.811 119.800 -0.065 0.000 1.998 373 Q HA -0.348 3.992 4.340 0.000 0.000 0.209 373 Q C 2.348 178.383 176.000 0.058 0.000 1.002 373 Q CA 2.283 58.093 55.803 0.012 0.000 0.858 373 Q CB -0.427 28.154 28.738 -0.261 0.000 0.932 373 Q HN 0.490 nan 8.270 nan 0.000 0.416 374 K N 1.068 121.425 120.400 -0.071 0.000 2.015 374 K HA -0.188 4.132 4.320 0.000 0.000 0.216 374 K C 1.870 178.402 176.600 -0.113 0.000 1.052 374 K CA 1.662 57.923 56.287 -0.043 0.000 0.937 374 K CB -0.581 31.883 32.500 -0.061 0.000 0.719 374 K HN 0.208 nan 8.250 nan 0.000 0.446 375 I N 0.280 120.710 120.570 -0.234 0.000 2.118 375 I HA -0.380 3.790 4.170 0.000 0.000 0.241 375 I C 2.069 178.090 176.117 -0.160 0.000 1.070 375 I CA 1.991 63.058 61.300 -0.390 0.000 1.327 375 I CB -0.771 36.967 38.000 -0.438 0.000 1.034 375 I HN 0.312 nan 8.210 nan 0.000 0.405 376 T N 0.143 114.718 114.554 0.034 0.000 2.607 376 T HA -0.230 4.120 4.350 0.000 0.000 0.267 376 T C 1.894 176.554 174.700 -0.067 0.000 1.049 376 T CA 2.333 64.420 62.100 -0.022 0.000 1.162 376 T CB -0.691 68.047 68.868 -0.218 0.000 0.863 376 T HN 0.391 nan 8.240 nan 0.000 0.424 377 T N 2.183 116.808 114.554 0.117 0.000 2.653 377 T HA -0.196 4.155 4.350 0.000 0.000 0.268 377 T C 1.931 176.650 174.700 0.033 0.000 1.035 377 T CA 1.771 63.997 62.100 0.210 0.000 1.154 377 T CB -0.503 68.556 68.868 0.318 0.000 0.862 377 T HN 0.573 nan 8.240 nan 0.000 0.441 378 E N 0.816 120.954 120.200 -0.103 0.000 2.097 378 E HA -0.127 4.223 4.350 0.000 0.000 0.196 378 E C 2.625 179.039 176.600 -0.309 0.000 1.000 378 E CA 1.460 57.651 56.400 -0.348 0.000 0.804 378 E CB -0.204 28.987 29.700 -0.848 0.000 0.740 378 E HN 0.407 nan 8.360 nan 0.000 0.454 379 S N 0.969 116.534 115.700 -0.224 0.000 2.370 379 S HA -0.163 4.307 4.470 0.000 0.000 0.226 379 S C 2.088 176.550 174.600 -0.231 0.000 1.033 379 S CA 1.025 59.159 58.200 -0.112 0.000 1.011 379 S CB -0.291 62.923 63.200 0.023 0.000 0.852 379 S HN 0.231 nan 8.310 nan 0.000 0.457 380 I N 1.521 121.909 120.570 -0.304 0.000 2.163 380 I HA -0.167 4.003 4.170 0.000 0.000 0.243 380 I C 2.226 178.133 176.117 -0.348 0.000 1.085 380 I CA 0.997 62.044 61.300 -0.420 0.000 1.347 380 I CB -0.934 36.761 38.000 -0.507 0.000 1.044 380 I HN 0.162 nan 8.210 nan 0.000 0.408 381 V N 1.645 121.348 119.914 -0.351 0.000 2.223 381 V HA -0.281 3.839 4.120 0.000 0.000 0.244 381 V C 2.378 178.357 176.094 -0.191 0.000 1.045 381 V CA 2.068 64.215 62.300 -0.254 0.000 1.000 381 V CB -0.644 31.149 31.823 -0.049 0.000 0.635 381 V HN 0.303 nan 8.190 nan 0.000 0.445 382 I N -1.389 118.945 120.570 -0.395 0.000 2.127 382 I HA -0.248 3.922 4.170 0.000 0.000 0.241 382 I C 2.344 177.806 176.117 -1.090 0.000 1.075 382 I CA 2.092 62.913 61.300 -0.797 0.000 1.334 382 I CB -0.363 36.770 38.000 -1.444 0.000 1.040 382 I HN 0.410 nan 8.210 nan 0.000 0.405 383 W N -0.125 120.847 121.300 -0.547 0.000 2.901 383 W HA 0.375 5.035 4.660 0.000 0.000 0.281 383 W C 1.206 177.150 176.519 -0.959 0.000 1.167 383 W CA 0.652 57.502 57.345 -0.825 0.000 1.506 383 W CB -0.339 28.556 29.460 -0.943 0.000 0.985 383 W HN 0.284 nan 8.180 nan 0.000 0.590 384 G N 2.677 111.131 108.800 -0.577 0.000 2.341 384 G HA2 -0.269 3.691 3.960 0.000 0.000 0.278 384 G HA3 -0.269 3.691 3.960 0.000 0.000 0.278 384 G C -0.246 174.629 174.900 -0.041 0.000 1.111 384 G CA 0.777 45.709 45.100 -0.279 0.000 0.982 384 G HN 0.263 nan 8.290 nan 0.000 0.502 385 K N -0.713 119.615 120.400 -0.121 0.000 2.587 385 K HA 0.609 4.929 4.320 0.000 0.000 0.276 385 K C -0.643 175.889 176.600 -0.114 0.000 0.956 385 K CA -0.601 55.679 56.287 -0.011 0.000 0.857 385 K CB 1.045 33.616 32.500 0.119 0.000 1.431 385 K HN 0.068 nan 8.250 nan 0.000 0.420 386 T N 4.329 118.853 114.554 -0.050 0.000 2.799 386 T HA 0.435 4.785 4.350 0.000 0.000 0.286 386 T C -2.540 172.151 174.700 -0.015 0.000 0.973 386 T CA -1.191 60.859 62.100 -0.084 0.000 1.035 386 T CB 1.305 70.113 68.868 -0.099 0.000 0.932 386 T HN 0.426 nan 8.240 nan 0.000 0.469 387 P HA 0.336 nan 4.420 nan 0.000 0.284 387 P C -0.837 176.498 177.300 0.057 0.000 1.258 387 P CA -0.814 62.225 63.100 -0.101 0.000 0.824 387 P CB 1.154 32.658 31.700 -0.327 0.000 1.038 388 K N 2.033 122.390 120.400 -0.072 0.000 2.249 388 K HA 0.312 4.632 4.320 0.000 0.000 0.280 388 K C -0.980 175.611 176.600 -0.014 0.000 1.033 388 K CA -0.360 55.941 56.287 0.023 0.000 0.946 388 K CB 0.109 32.565 32.500 -0.073 0.000 1.005 388 K HN 0.245 nan 8.250 nan 0.000 0.469 389 F N 3.148 123.022 119.950 -0.127 0.000 2.420 389 F HA 0.305 4.832 4.527 0.000 0.000 0.342 389 F C 0.312 176.012 175.800 -0.167 0.000 1.113 389 F CA -0.690 57.224 58.000 -0.142 0.000 1.059 389 F CB 1.582 40.515 39.000 -0.111 0.000 1.128 389 F HN 0.281 nan 8.300 nan 0.000 0.475 390 K N 5.459 125.820 120.400 -0.064 0.000 2.244 390 K HA 0.336 4.656 4.320 0.000 0.000 0.263 390 K C -0.760 175.804 176.600 -0.060 0.000 1.103 390 K CA -0.222 56.025 56.287 -0.067 0.000 0.966 390 K CB 0.508 32.983 32.500 -0.041 0.000 1.429 390 K HN 0.535 nan 8.250 nan 0.000 0.434 391 L N 5.555 126.690 121.223 -0.147 0.000 2.407 391 L HA 0.129 4.469 4.340 0.000 0.000 0.282 391 L C -1.520 175.338 176.870 -0.019 0.000 1.110 391 L CA -1.692 53.036 54.840 -0.187 0.000 0.863 391 L CB 0.162 41.879 42.059 -0.570 0.000 1.207 391 L HN 0.255 nan 8.230 nan 0.000 0.454 392 P HA 0.061 nan 4.420 nan 0.000 0.235 392 P C -0.349 177.023 177.300 0.120 0.000 1.670 392 P CA 0.717 63.879 63.100 0.103 0.000 1.017 392 P CB 0.173 31.962 31.700 0.148 0.000 1.945 393 I N -1.116 119.518 120.570 0.106 0.000 3.021 393 I HA 0.228 4.399 4.170 0.000 0.000 0.305 393 I C -1.410 174.703 176.117 -0.006 0.000 1.434 393 I CA -1.023 60.331 61.300 0.090 0.000 0.969 393 I CB 2.516 40.592 38.000 0.126 0.000 1.328 393 I HN -0.285 nan 8.210 nan 0.000 0.486 394 Q N 4.427 124.190 119.800 -0.061 0.000 2.295 394 Q HA 0.129 4.469 4.340 0.000 0.000 0.259 394 Q C 0.581 176.290 176.000 -0.484 0.000 0.976 394 Q CA 0.011 55.688 55.803 -0.210 0.000 0.923 394 Q CB 1.713 30.401 28.738 -0.083 0.000 1.185 394 Q HN 0.629 nan 8.270 nan 0.000 0.410 395 K N 3.674 123.401 120.400 -1.123 0.000 2.044 395 K HA -0.288 4.033 4.320 0.000 0.000 0.224 395 K C 1.041 177.379 176.600 -0.435 0.000 1.056 395 K CA 2.278 57.708 56.287 -1.428 0.000 0.962 395 K CB 0.188 32.093 32.500 -0.993 0.000 0.730 395 K HN 0.544 nan 8.250 nan 0.000 0.453 396 E N -0.134 119.910 120.200 -0.259 0.000 2.208 396 E HA -0.214 4.136 4.350 0.000 0.000 0.202 396 E C 1.958 178.497 176.600 -0.101 0.000 1.014 396 E CA 2.023 58.343 56.400 -0.133 0.000 0.819 396 E CB -0.751 28.897 29.700 -0.087 0.000 0.735 396 E HN 0.522 nan 8.360 nan 0.000 0.469 397 T N 0.768 115.298 114.554 -0.040 0.000 2.814 397 T HA -0.085 4.265 4.350 0.000 0.000 0.254 397 T C 1.343 176.136 174.700 0.155 0.000 1.037 397 T CA 0.684 62.844 62.100 0.100 0.000 1.143 397 T CB -0.458 68.533 68.868 0.206 0.000 0.866 397 T HN 0.395 nan 8.240 nan 0.000 0.431 398 W N 2.697 123.973 121.300 -0.040 0.000 2.325 398 W HA -0.145 4.515 4.660 0.000 0.000 0.299 398 W C 1.464 178.010 176.519 0.045 0.000 1.215 398 W CA 1.343 58.698 57.345 0.017 0.000 1.244 398 W CB -0.126 29.283 29.460 -0.085 0.000 1.140 398 W HN 0.412 nan 8.180 nan 0.000 0.523 399 E N -0.512 119.712 120.200 0.039 0.000 2.274 399 E HA -0.129 4.221 4.350 0.000 0.000 0.194 399 E C 1.947 178.339 176.600 -0.347 0.000 0.996 399 E CA 1.596 57.955 56.400 -0.068 0.000 0.840 399 E CB -0.218 29.459 29.700 -0.038 0.000 0.772 399 E HN 0.210 nan 8.360 nan 0.000 0.491 400 T N -0.363 113.906 114.554 -0.475 0.000 2.985 400 T HA -0.084 4.266 4.350 0.000 0.000 0.266 400 T C 0.601 174.630 174.700 -1.119 0.000 1.076 400 T CA 0.907 62.447 62.100 -0.933 0.000 1.135 400 T CB -0.082 67.991 68.868 -1.325 0.000 0.890 400 T HN 0.384 nan 8.240 nan 0.000 0.480 401 W N -0.363 120.751 121.300 -0.310 0.000 1.780 401 W HA 0.396 5.056 4.660 0.000 0.000 0.256 401 W C 1.417 177.591 176.519 -0.574 0.000 0.844 401 W CA -1.900 55.190 57.345 -0.425 0.000 1.227 401 W CB -1.038 28.269 29.460 -0.254 0.000 1.006 401 W HN 0.210 nan 8.180 nan 0.000 0.493 402 W N 2.162 123.085 121.300 -0.629 0.000 2.350 402 W HA -0.213 4.447 4.660 0.000 0.000 0.289 402 W C 1.467 177.732 176.519 -0.424 0.000 1.215 402 W CA 2.475 59.278 57.345 -0.904 0.000 1.236 402 W CB -1.664 26.547 29.460 -2.081 0.000 1.130 402 W HN -0.009 nan 8.180 nan 0.000 0.541 403 T N -0.223 113.477 114.554 -1.422 0.000 2.643 403 T HA -0.260 4.090 4.350 0.000 0.000 0.264 403 T C 1.610 176.074 174.700 -0.393 0.000 1.045 403 T CA 1.729 63.146 62.100 -1.139 0.000 1.155 403 T CB -0.901 67.240 68.868 -1.213 0.000 0.863 403 T HN 0.008 nan 8.240 nan 0.000 0.420 404 E N 1.413 121.329 120.200 -0.473 0.000 2.197 404 E HA -0.195 4.155 4.350 0.000 0.000 0.205 404 E C 1.714 178.094 176.600 -0.366 0.000 1.029 404 E CA 1.697 57.821 56.400 -0.459 0.000 0.828 404 E CB -0.484 28.760 29.700 -0.759 0.000 0.737 404 E HN 0.810 nan 8.360 nan 0.000 0.464 405 Y N -2.112 118.225 120.300 0.062 0.000 2.458 405 Y HA 0.132 4.682 4.550 0.000 0.000 0.256 405 Y C 0.952 176.919 175.900 0.112 0.000 1.159 405 Y CA -1.018 57.119 58.100 0.061 0.000 1.261 405 Y CB -0.210 38.270 38.460 0.033 0.000 1.119 405 Y HN 0.059 nan 8.280 nan 0.000 0.524 406 W N 2.189 123.534 121.300 0.075 0.000 2.202 406 W HA 0.372 5.032 4.660 0.000 0.000 0.332 406 W C -0.591 175.985 176.519 0.095 0.000 1.263 406 W CA 0.032 57.471 57.345 0.157 0.000 1.223 406 W CB 1.191 30.802 29.460 0.252 0.000 1.128 406 W HN 0.008 nan 8.180 nan 0.000 0.573 407 Q N 3.841 123.347 119.800 -0.490 0.000 3.112 407 Q HA 0.422 4.762 4.340 0.000 0.000 0.300 407 Q C -1.153 174.570 176.000 -0.462 0.000 0.760 407 Q CA -0.057 55.572 55.803 -0.290 0.000 0.979 407 Q CB 0.631 29.231 28.738 -0.230 0.000 1.512 407 Q HN 0.415 nan 8.270 nan 0.000 0.378 408 A N -0.882 121.723 122.820 -0.358 0.000 2.539 408 A HA 0.589 4.909 4.320 0.000 0.000 0.296 408 A C 0.821 178.338 177.584 -0.112 0.000 1.073 408 A CA -0.039 51.711 52.037 -0.478 0.000 0.700 408 A CB 1.008 19.315 19.000 -1.155 0.000 1.296 408 A HN 0.348 nan 8.150 nan 0.000 0.405 409 T N -1.411 112.929 114.554 -0.356 0.000 2.951 409 T HA 0.024 4.374 4.350 0.000 0.000 0.268 409 T C 0.712 175.482 174.700 0.117 0.000 1.073 409 T CA 1.087 63.126 62.100 -0.103 0.000 1.134 409 T CB -0.449 68.349 68.868 -0.118 0.000 0.884 409 T HN 0.779 nan 8.240 nan 0.000 0.479 410 W N 0.111 121.614 121.300 0.339 0.000 2.630 410 W HA 0.762 5.422 4.660 0.000 0.000 0.365 410 W C -0.927 175.861 176.519 0.449 0.000 1.270 410 W CA -1.714 55.824 57.345 0.322 0.000 1.291 410 W CB 0.756 30.395 29.460 0.300 0.000 1.440 410 W HN -0.083 nan 8.180 nan 0.000 0.652 411 I N 2.365 123.399 120.570 0.774 0.000 2.571 411 I HA 0.210 4.380 4.170 0.000 0.000 0.289 411 I C -2.199 173.976 176.117 0.097 0.000 1.115 411 I CA -2.141 59.407 61.300 0.413 0.000 1.045 411 I CB 2.704 40.730 38.000 0.042 0.000 1.238 411 I HN 0.030 nan 8.210 nan 0.000 0.424 412 P HA 0.313 nan 4.420 nan 0.000 0.281 412 P C -0.975 176.123 177.300 -0.337 0.000 1.264 412 P CA -0.483 62.516 63.100 -0.168 0.000 0.824 412 P CB 1.199 32.746 31.700 -0.255 0.000 1.092 413 E N 0.424 120.485 120.200 -0.233 0.000 2.259 413 E HA 0.352 4.702 4.350 0.000 0.000 0.281 413 E C -0.896 175.615 176.600 -0.147 0.000 1.027 413 E CA -0.290 55.911 56.400 -0.332 0.000 0.838 413 E CB 0.454 30.052 29.700 -0.171 0.000 1.066 413 E HN 0.387 nan 8.360 nan 0.000 0.401 414 W N 2.340 123.506 121.300 -0.223 0.000 3.032 414 W HA 0.554 5.214 4.660 0.000 0.000 0.341 414 W C -1.110 175.130 176.519 -0.465 0.000 1.202 414 W CA -1.000 56.154 57.345 -0.318 0.000 1.132 414 W CB 0.289 29.475 29.460 -0.456 0.000 1.465 414 W HN 0.473 nan 8.180 nan 0.000 0.576 415 E N 0.006 120.066 120.200 -0.233 0.000 2.449 415 E HA 0.695 5.045 4.350 0.000 0.000 0.278 415 E C -1.778 174.353 176.600 -0.782 0.000 0.992 415 E CA -0.984 55.110 56.400 -0.510 0.000 0.807 415 E CB 2.193 31.777 29.700 -0.194 0.000 1.350 415 E HN 0.239 nan 8.360 nan 0.000 0.462 416 F N 0.217 120.163 119.950 -0.006 0.000 2.507 416 F HA 0.629 5.156 4.527 0.000 0.000 0.327 416 F C -0.105 175.689 175.800 -0.010 0.000 1.068 416 F CA -0.936 57.037 58.000 -0.045 0.000 0.965 416 F CB 2.217 41.193 39.000 -0.039 0.000 1.192 416 F HN 0.427 nan 8.300 nan 0.000 0.476 417 V N -0.728 119.300 119.914 0.189 0.000 2.777 417 V HA 0.495 4.615 4.120 0.000 0.000 0.306 417 V C -1.229 174.928 176.094 0.106 0.000 1.112 417 V CA -0.888 61.484 62.300 0.120 0.000 0.917 417 V CB 1.613 33.485 31.823 0.083 0.000 1.018 417 V HN 0.911 nan 8.190 nan 0.000 0.426 418 N N 2.267 121.021 118.700 0.091 0.000 2.990 418 N HA 0.296 5.036 4.740 0.000 0.000 0.288 418 N C -0.409 175.144 175.510 0.071 0.000 1.624 418 N CA -0.087 53.008 53.050 0.074 0.000 0.961 418 N CB 0.607 39.132 38.487 0.063 0.000 1.259 418 N HN 0.949 nan 8.380 nan 0.000 0.489 419 T N 1.604 116.203 114.554 0.075 0.000 2.801 419 T HA 0.399 4.749 4.350 0.000 0.000 0.306 419 T C -2.222 172.516 174.700 0.064 0.000 1.020 419 T CA -1.556 60.593 62.100 0.080 0.000 0.948 419 T CB 0.571 69.498 68.868 0.099 0.000 0.962 419 T HN 0.235 nan 8.240 nan 0.000 0.465 420 P HA 0.201 nan 4.420 nan 0.000 0.271 420 P C -2.459 174.850 177.300 0.016 0.000 1.238 420 P CA -1.187 61.932 63.100 0.033 0.000 0.794 420 P CB -0.125 31.596 31.700 0.035 0.000 0.959 421 P HA -0.002 nan 4.420 nan 0.000 0.248 421 P C 0.776 178.040 177.300 -0.060 0.000 1.550 421 P CA 0.366 63.441 63.100 -0.042 0.000 1.252 421 P CB -0.304 31.368 31.700 -0.047 0.000 1.869 422 L N 1.931 123.100 121.223 -0.090 0.000 1.952 422 L HA -0.183 4.157 4.340 0.000 0.000 0.231 422 L C 1.182 177.950 176.870 -0.170 0.000 1.088 422 L CA 1.713 56.474 54.840 -0.132 0.000 0.802 422 L CB -0.947 40.864 42.059 -0.413 0.000 0.903 422 L HN 0.122 nan 8.230 nan 0.000 0.439 423 V N -2.724 116.989 119.914 -0.336 0.000 3.087 423 V HA 0.244 4.364 4.120 0.000 0.000 0.306 423 V C -0.115 175.822 176.094 -0.262 0.000 1.187 423 V CA -1.162 60.989 62.300 -0.248 0.000 0.999 423 V CB 1.936 33.600 31.823 -0.265 0.000 1.049 423 V HN 0.033 nan 8.190 nan 0.000 0.431 424 K N 1.545 121.846 120.400 -0.164 0.000 3.319 424 K HA 0.066 4.386 4.320 0.000 0.000 0.296 424 K C 1.243 177.751 176.600 -0.152 0.000 0.916 424 K CA 0.089 56.286 56.287 -0.150 0.000 1.103 424 K CB -0.843 31.561 32.500 -0.159 0.000 1.142 424 K HN 0.647 nan 8.250 nan 0.000 0.416 425 L N -0.213 120.802 121.223 -0.346 0.000 1.991 425 L HA -0.174 4.166 4.340 0.000 0.000 0.221 425 L C 0.253 176.757 176.870 -0.610 0.000 1.079 425 L CA 1.883 56.356 54.840 -0.611 0.000 0.778 425 L CB -0.260 41.159 42.059 -1.067 0.000 0.893 425 L HN 0.305 nan 8.230 nan 0.000 0.437 426 W N -0.716 120.559 121.300 -0.041 0.000 2.318 426 W HA 0.244 4.904 4.660 0.000 0.000 0.362 426 W C -0.264 176.273 176.519 0.030 0.000 0.978 426 W CA -0.983 56.369 57.345 0.013 0.000 1.509 426 W CB -0.636 28.809 29.460 -0.025 0.000 1.437 426 W HN -0.063 nan 8.180 nan 0.000 0.361 427 Y N 3.223 123.572 120.300 0.082 0.000 2.944 427 Y HA -0.187 4.363 4.550 0.000 0.000 0.340 427 Y C 0.732 176.651 175.900 0.032 0.000 1.275 427 Y CA 0.875 58.994 58.100 0.031 0.000 1.590 427 Y CB 0.341 38.813 38.460 0.020 0.000 1.218 427 Y HN 0.350 nan 8.280 nan 0.000 0.576 428 Q N 5.833 125.293 119.800 -0.567 0.000 2.325 428 Q HA 0.612 4.952 4.340 0.000 0.000 0.270 428 Q C -2.110 173.583 176.000 -0.511 0.000 1.020 428 Q CA -0.827 54.755 55.803 -0.367 0.000 0.785 428 Q CB 1.220 29.789 28.738 -0.282 0.000 1.259 428 Q HN 0.733 nan 8.270 nan 0.000 0.452 429 L N 0.000 121.106 121.223 -0.195 0.000 2.949 429 L HA 0.000 4.340 4.340 0.000 0.000 0.249 429 L CA 0.000 54.795 54.840 -0.074 0.000 0.813 429 L CB 0.000 42.164 42.059 0.176 0.000 0.961 429 L HN 0.000 nan 8.230 nan 0.000 0.502