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 1j5o_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 YQYIDDLYVG 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 PLVKLWYQLE 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 0.000 177.313 177.300 0.021 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N -1.179 119.407 120.570 0.027 0.000 3.058 2 I HA 0.084 4.254 4.170 -0.000 0.000 0.299 2 I C 0.808 176.959 176.117 0.057 0.000 1.238 2 I CA 0.157 61.490 61.300 0.055 0.000 1.423 2 I CB 0.245 38.280 38.000 0.058 0.000 1.330 2 I HN 0.366 nan 8.210 nan 0.000 0.589 3 S N 5.232 120.978 115.700 0.077 0.000 2.566 3 S HA 0.155 4.625 4.470 -0.000 0.000 0.280 3 S C -0.941 173.689 174.600 0.051 0.000 1.343 3 S CA -0.913 57.327 58.200 0.067 0.000 1.036 3 S CB 0.366 63.617 63.200 0.084 0.000 0.866 3 S HN 0.753 nan 8.310 nan 0.000 0.526 4 P HA 0.202 nan 4.420 nan 0.000 0.257 4 P C 0.044 177.359 177.300 0.026 0.000 1.281 4 P CA -0.002 63.114 63.100 0.028 0.000 0.826 4 P CB -0.158 31.553 31.700 0.019 0.000 1.237 5 I N 0.594 121.182 120.570 0.031 0.000 2.872 5 I HA -0.047 4.123 4.170 -0.000 0.000 0.291 5 I C 1.520 177.653 176.117 0.026 0.000 1.216 5 I CA 0.140 61.454 61.300 0.023 0.000 1.424 5 I CB 0.180 38.193 38.000 0.023 0.000 1.351 5 I HN 0.047 nan 8.210 nan 0.000 0.592 6 E N 2.542 122.752 120.200 0.018 0.000 2.718 6 E HA 0.030 4.380 4.350 -0.000 0.000 0.263 6 E C -0.268 176.349 176.600 0.028 0.000 1.434 6 E CA -0.064 56.347 56.400 0.019 0.000 1.106 6 E CB 0.698 30.405 29.700 0.011 0.000 1.029 6 E HN 0.605 nan 8.360 nan 0.000 0.631 7 T N 0.150 114.721 114.554 0.030 0.000 2.863 7 T HA 0.300 4.650 4.350 -0.000 0.000 0.285 7 T C -1.237 173.482 174.700 0.031 0.000 1.009 7 T CA -0.735 61.390 62.100 0.041 0.000 0.989 7 T CB 1.328 70.229 68.868 0.056 0.000 1.004 7 T HN 0.213 nan 8.240 nan 0.000 0.455 8 V N 6.914 126.843 119.914 0.026 0.000 2.583 8 V HA 0.450 4.570 4.120 -0.000 0.000 0.287 8 V C -2.106 174.011 176.094 0.038 0.000 1.051 8 V CA -1.818 60.481 62.300 -0.003 0.000 1.010 8 V CB 1.292 33.068 31.823 -0.080 0.000 0.988 8 V HN 0.815 nan 8.190 nan 0.000 0.478 9 P HA 0.315 nan 4.420 nan 0.000 0.282 9 P C -1.304 176.092 177.300 0.161 0.000 1.274 9 P CA -0.045 63.111 63.100 0.093 0.000 0.770 9 P CB 0.856 32.603 31.700 0.079 0.000 0.867 10 V N 5.342 125.342 119.914 0.144 0.000 2.409 10 V HA 0.336 4.456 4.120 -0.000 0.000 0.290 10 V C -0.309 175.837 176.094 0.087 0.000 1.017 10 V CA -0.536 61.839 62.300 0.124 0.000 0.841 10 V CB 1.530 33.305 31.823 -0.080 0.000 1.003 10 V HN 0.431 nan 8.190 nan 0.000 0.426 11 K N 5.438 125.905 120.400 0.111 0.000 2.621 11 K HA 0.603 4.923 4.320 -0.000 0.000 0.233 11 K C -0.481 176.200 176.600 0.136 0.000 0.972 11 K CA -0.809 55.589 56.287 0.186 0.000 0.988 11 K CB 1.447 34.031 32.500 0.140 0.000 1.187 11 K HN 0.477 nan 8.250 nan 0.000 0.471 12 L N -0.847 120.520 121.223 0.240 0.000 2.515 12 L HA 0.019 4.359 4.340 -0.000 0.000 0.313 12 L C 0.761 177.673 176.870 0.069 0.000 1.316 12 L CA -0.019 54.916 54.840 0.158 0.000 0.833 12 L CB -0.914 41.293 42.059 0.247 0.000 1.055 12 L HN 0.604 nan 8.230 nan 0.000 0.577 13 K N 1.246 121.664 120.400 0.030 0.000 2.494 13 K HA 0.276 4.596 4.320 -0.000 0.000 0.273 13 K C -1.893 174.729 176.600 0.038 0.000 0.970 13 K CA -0.285 56.010 56.287 0.014 0.000 0.963 13 K CB -1.716 30.789 32.500 0.008 0.000 0.913 13 K HN 0.857 nan 8.250 nan 0.000 0.502 14 P HA 0.187 nan 4.420 nan 0.000 0.272 14 P C 0.667 177.988 177.300 0.035 0.000 1.230 14 P CA 1.094 64.218 63.100 0.039 0.000 0.788 14 P CB 0.455 32.173 31.700 0.030 0.000 0.949 15 G N 1.757 110.581 108.800 0.039 0.000 2.366 15 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.299 15 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.299 15 G C 0.117 175.033 174.900 0.026 0.000 1.020 15 G CA -0.008 45.111 45.100 0.031 0.000 1.026 15 G HN 0.478 nan 8.290 nan 0.000 0.512 16 M N 0.447 120.067 119.600 0.033 0.000 1.949 16 M HA 0.188 4.668 4.480 -0.000 0.000 0.234 16 M C -0.022 176.288 176.300 0.016 0.000 0.855 16 M CA -0.880 54.431 55.300 0.019 0.000 0.800 16 M CB 1.056 33.670 32.600 0.023 0.000 1.697 16 M HN 0.174 nan 8.290 nan 0.000 0.357 17 D N 2.430 122.836 120.400 0.010 0.000 2.906 17 D HA 0.312 4.951 4.640 -0.000 0.000 0.237 17 D C 1.300 177.622 176.300 0.035 0.000 1.201 17 D CA 1.284 55.298 54.000 0.024 0.000 0.998 17 D CB 0.244 40.992 40.800 -0.086 0.000 1.183 17 D HN 0.849 nan 8.370 nan 0.000 0.436 18 G N 1.257 110.072 108.800 0.025 0.000 2.649 18 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.281 18 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.281 18 G C -2.184 172.725 174.900 0.015 0.000 1.325 18 G CA -0.320 44.751 45.100 -0.048 0.000 0.916 18 G HN 0.390 nan 8.290 nan 0.000 0.562 19 P HA 0.451 nan 4.420 nan 0.000 0.279 19 P C -0.372 176.922 177.300 -0.009 0.000 1.276 19 P CA -0.176 62.952 63.100 0.047 0.000 0.801 19 P CB 1.253 33.011 31.700 0.098 0.000 1.127 20 K N -0.436 119.953 120.400 -0.018 0.000 3.118 20 K HA 0.202 4.522 4.320 -0.000 0.000 0.157 20 K C -0.690 175.901 176.600 -0.015 0.000 1.043 20 K CA -0.076 56.183 56.287 -0.046 0.000 1.073 20 K CB 0.342 32.779 32.500 -0.105 0.000 0.685 20 K HN 0.104 nan 8.250 nan 0.000 0.390 21 V N 1.577 121.494 119.914 0.006 0.000 2.924 21 V HA 0.161 4.281 4.120 -0.000 0.000 0.305 21 V C 0.505 176.599 176.094 -0.001 0.000 1.073 21 V CA -0.136 62.175 62.300 0.019 0.000 1.098 21 V CB 1.126 32.965 31.823 0.027 0.000 1.000 21 V HN 0.120 nan 8.190 nan 0.000 0.484 22 K N 2.308 122.721 120.400 0.021 0.000 2.106 22 K HA 0.395 4.714 4.320 -0.000 0.000 0.246 22 K C -0.411 176.152 176.600 -0.062 0.000 0.987 22 K CA -0.561 55.724 56.287 -0.003 0.000 0.904 22 K CB 1.190 33.710 32.500 0.033 0.000 1.071 22 K HN 0.629 nan 8.250 nan 0.000 0.453 23 Q N 3.313 123.041 119.800 -0.121 0.000 2.421 23 Q HA 0.284 4.623 4.340 -0.000 0.000 0.242 23 Q C -1.277 174.627 176.000 -0.160 0.000 1.024 23 Q CA -0.481 55.149 55.803 -0.289 0.000 0.891 23 Q CB -0.035 28.544 28.738 -0.265 0.000 1.222 23 Q HN 0.494 nan 8.270 nan 0.000 0.483 24 W N 3.540 124.813 121.300 -0.046 0.000 2.160 24 W HA 0.411 5.071 4.660 -0.000 0.000 0.352 24 W C -2.280 174.190 176.519 -0.083 0.000 1.288 24 W CA -1.748 55.558 57.345 -0.065 0.000 1.279 24 W CB -0.761 28.648 29.460 -0.085 0.000 1.181 24 W HN 0.473 nan 8.180 nan 0.000 0.593 25 P HA 0.284 nan 4.420 nan 0.000 0.272 25 P C -0.732 176.642 177.300 0.124 0.000 1.254 25 P CA -0.194 62.953 63.100 0.079 0.000 0.795 25 P CB 0.484 32.204 31.700 0.033 0.000 1.022 26 L N -1.563 119.682 121.223 0.036 0.000 2.465 26 L HA 0.437 4.777 4.340 -0.000 0.000 0.257 26 L C 0.351 177.215 176.870 -0.010 0.000 0.988 26 L CA -0.846 54.013 54.840 0.030 0.000 0.827 26 L CB 2.225 44.292 42.059 0.014 0.000 1.397 26 L HN 0.295 nan 8.230 nan 0.000 0.410 27 T N -1.204 113.343 114.554 -0.010 0.000 2.813 27 T HA 0.058 4.407 4.350 -0.000 0.000 0.297 27 T C 1.037 175.716 174.700 -0.035 0.000 1.036 27 T CA 0.337 62.427 62.100 -0.017 0.000 1.044 27 T CB 1.131 70.003 68.868 0.006 0.000 0.993 27 T HN 0.827 nan 8.240 nan 0.000 0.535 28 E N 1.264 121.446 120.200 -0.030 0.000 2.033 28 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 28 E C 1.829 178.380 176.600 -0.081 0.000 1.011 28 E CA 2.037 58.409 56.400 -0.046 0.000 0.815 28 E CB -0.344 29.342 29.700 -0.023 0.000 0.755 28 E HN 0.880 nan 8.360 nan 0.000 0.451 29 E N 0.136 120.312 120.200 -0.039 0.000 2.253 29 E HA -0.288 4.062 4.350 -0.000 0.000 0.202 29 E C 1.838 178.254 176.600 -0.307 0.000 1.014 29 E CA 1.472 57.852 56.400 -0.034 0.000 0.823 29 E CB 0.070 29.861 29.700 0.153 0.000 0.736 29 E HN 0.252 nan 8.360 nan 0.000 0.478 30 K N -0.209 120.050 120.400 -0.234 0.000 2.078 30 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 30 K C 2.345 178.745 176.600 -0.334 0.000 1.043 30 K CA 0.690 56.770 56.287 -0.344 0.000 0.960 30 K CB -0.051 32.399 32.500 -0.084 0.000 0.761 30 K HN 0.132 nan 8.250 nan 0.000 0.448 31 I N 1.873 122.324 120.570 -0.198 0.000 2.065 31 I HA -0.424 3.746 4.170 -0.000 0.000 0.236 31 I C 2.584 178.575 176.117 -0.209 0.000 1.028 31 I CA 1.673 62.873 61.300 -0.168 0.000 1.299 31 I CB -0.641 37.290 38.000 -0.114 0.000 1.015 31 I HN 0.226 nan 8.210 nan 0.000 0.396 32 K N 1.089 121.366 120.400 -0.206 0.000 2.030 32 K HA -0.309 4.011 4.320 -0.000 0.000 0.222 32 K C 2.164 178.606 176.600 -0.263 0.000 1.056 32 K CA 2.446 58.615 56.287 -0.196 0.000 0.957 32 K CB -0.362 32.037 32.500 -0.169 0.000 0.727 32 K HN 0.371 nan 8.250 nan 0.000 0.452 33 A N 1.055 123.602 122.820 -0.455 0.000 1.842 33 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 33 A C 2.163 179.535 177.584 -0.352 0.000 1.206 33 A CA 1.977 53.675 52.037 -0.565 0.000 0.630 33 A CB -1.140 17.053 19.000 -1.345 0.000 0.839 33 A HN 0.459 nan 8.150 nan 0.000 0.447 34 L N -0.214 120.803 121.223 -0.345 0.000 2.151 34 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 34 L C 2.387 179.164 176.870 -0.155 0.000 1.084 34 L CA 2.030 56.747 54.840 -0.205 0.000 0.764 34 L CB -0.436 41.519 42.059 -0.174 0.000 0.891 34 L HN 0.237 nan 8.230 nan 0.000 0.435 35 V N -0.900 118.918 119.914 -0.162 0.000 2.221 35 V HA -0.300 3.820 4.120 -0.000 0.000 0.242 35 V C 2.372 178.418 176.094 -0.080 0.000 1.041 35 V CA 1.855 64.081 62.300 -0.122 0.000 0.995 35 V CB -0.633 31.125 31.823 -0.108 0.000 0.635 35 V HN 0.416 nan 8.190 nan 0.000 0.448 36 E N -0.073 120.078 120.200 -0.082 0.000 2.063 36 E HA -0.322 4.028 4.350 -0.000 0.000 0.221 36 E C 2.068 178.658 176.600 -0.017 0.000 1.052 36 E CA 2.563 58.937 56.400 -0.044 0.000 0.891 36 E CB -0.530 29.137 29.700 -0.056 0.000 0.792 36 E HN 0.570 nan 8.360 nan 0.000 0.482 37 I N -0.119 120.435 120.570 -0.026 0.000 2.236 37 I HA -0.351 3.819 4.170 -0.000 0.000 0.249 37 I C 2.304 178.442 176.117 0.034 0.000 1.102 37 I CA 1.531 62.840 61.300 0.014 0.000 1.365 37 I CB -0.119 37.888 38.000 0.013 0.000 1.051 37 I HN 0.363 nan 8.210 nan 0.000 0.420 38 C N 0.188 119.492 119.300 0.007 0.000 2.450 38 C HA -0.115 4.345 4.460 -0.000 0.000 0.279 38 C C 2.881 177.965 174.990 0.158 0.000 1.335 38 C CA 1.632 60.675 59.018 0.041 0.000 1.749 38 C CB -1.123 26.549 27.740 -0.112 0.000 1.963 38 C HN 0.668 nan 8.230 nan 0.000 0.501 39 T N -0.396 114.225 114.554 0.111 0.000 2.701 39 T HA -0.180 4.170 4.350 -0.000 0.000 0.263 39 T C 1.643 176.389 174.700 0.076 0.000 1.040 39 T CA 2.025 64.211 62.100 0.143 0.000 1.147 39 T CB -0.350 68.566 68.868 0.080 0.000 0.865 39 T HN 0.673 nan 8.240 nan 0.000 0.426 40 E N -0.113 120.109 120.200 0.037 0.000 2.401 40 E HA 0.027 4.377 4.350 -0.000 0.000 0.199 40 E C 1.985 178.570 176.600 -0.024 0.000 1.023 40 E CA 0.697 57.099 56.400 0.004 0.000 0.859 40 E CB -0.164 29.539 29.700 0.005 0.000 0.780 40 E HN 0.542 nan 8.360 nan 0.000 0.523 41 M N -0.406 119.188 119.600 -0.010 0.000 2.349 41 M HA -0.091 4.389 4.480 -0.000 0.000 0.266 41 M C 2.048 178.284 176.300 -0.106 0.000 1.076 41 M CA 1.286 56.531 55.300 -0.091 0.000 1.126 41 M CB 0.040 32.610 32.600 -0.051 0.000 1.392 41 M HN 0.087 nan 8.290 nan 0.000 0.440 42 E N 1.067 121.242 120.200 -0.042 0.000 2.028 42 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 42 E C 1.676 178.215 176.600 -0.102 0.000 0.988 42 E CA 1.560 57.898 56.400 -0.104 0.000 0.799 42 E CB -0.025 29.603 29.700 -0.120 0.000 0.755 42 E HN 0.282 nan 8.360 nan 0.000 0.447 43 K N 0.281 120.639 120.400 -0.070 0.000 1.988 43 K HA -0.249 4.071 4.320 -0.000 0.000 0.221 43 K C 2.308 178.862 176.600 -0.077 0.000 1.053 43 K CA 2.118 58.366 56.287 -0.064 0.000 0.959 43 K CB -0.352 32.122 32.500 -0.042 0.000 0.728 43 K HN 0.141 nan 8.250 nan 0.000 0.447 44 E N -1.154 118.992 120.200 -0.089 0.000 2.233 44 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 44 E C 1.157 177.691 176.600 -0.110 0.000 1.004 44 E CA 1.353 57.691 56.400 -0.103 0.000 0.819 44 E CB -0.078 29.535 29.700 -0.145 0.000 0.738 44 E HN 0.652 nan 8.360 nan 0.000 0.478 45 G N -0.720 108.006 108.800 -0.123 0.000 2.211 45 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.201 45 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.201 45 G C 0.864 175.685 174.900 -0.133 0.000 0.997 45 G CA 0.286 45.319 45.100 -0.112 0.000 0.652 45 G HN 0.229 nan 8.290 nan 0.000 0.500 46 K N -0.505 119.776 120.400 -0.199 0.000 2.032 46 K HA 0.068 4.387 4.320 -0.000 0.000 0.209 46 K C 1.004 177.479 176.600 -0.208 0.000 1.048 46 K CA 1.337 57.475 56.287 -0.249 0.000 0.927 46 K CB 0.057 32.258 32.500 -0.499 0.000 0.712 46 K HN 0.389 nan 8.250 nan 0.000 0.441 47 I N 0.025 120.476 120.570 -0.198 0.000 2.646 47 I HA 0.211 4.381 4.170 -0.000 0.000 0.299 47 I C -0.482 175.520 176.117 -0.191 0.000 1.036 47 I CA -0.519 60.684 61.300 -0.162 0.000 1.074 47 I CB 2.049 40.023 38.000 -0.043 0.000 1.258 47 I HN -0.150 nan 8.210 nan 0.000 0.430 48 S N 4.226 119.803 115.700 -0.206 0.000 2.513 48 S HA 0.481 4.951 4.470 -0.000 0.000 0.299 48 S C -0.273 174.092 174.600 -0.391 0.000 1.087 48 S CA -0.953 57.084 58.200 -0.271 0.000 1.012 48 S CB 2.244 65.345 63.200 -0.165 0.000 1.044 48 S HN 0.342 nan 8.310 nan 0.000 0.485 49 K N 2.363 122.478 120.400 -0.476 0.000 2.276 49 K HA 0.417 4.737 4.320 -0.000 0.000 0.259 49 K C -0.022 176.436 176.600 -0.237 0.000 1.001 49 K CA -0.256 55.749 56.287 -0.469 0.000 0.927 49 K CB 0.230 32.498 32.500 -0.386 0.000 0.969 49 K HN 0.569 nan 8.250 nan 0.000 0.490 50 I N -3.114 117.358 120.570 -0.163 0.000 3.181 50 I HA 0.567 4.736 4.170 -0.000 0.000 0.311 50 I C -0.285 175.791 176.117 -0.068 0.000 1.287 50 I CA -0.899 60.342 61.300 -0.099 0.000 0.958 50 I CB 1.154 39.108 38.000 -0.076 0.000 1.294 50 I HN 0.679 nan 8.210 nan 0.000 0.467 51 G N 0.796 109.568 108.800 -0.047 0.000 3.108 51 G HA2 0.639 4.599 3.960 -0.000 0.000 0.268 51 G HA3 0.639 4.599 3.960 -0.000 0.000 0.268 51 G C -2.460 172.429 174.900 -0.019 0.000 1.361 51 G CA -1.436 43.645 45.100 -0.033 0.000 1.047 51 G HN 0.435 nan 8.290 nan 0.000 0.540 52 P HA -0.232 nan 4.420 nan 0.000 0.219 52 P C 1.914 179.217 177.300 0.004 0.000 1.158 52 P CA 1.999 65.095 63.100 -0.007 0.000 0.895 52 P CB 0.148 31.843 31.700 -0.009 0.000 0.792 53 E N -0.360 119.842 120.200 0.003 0.000 2.279 53 E HA -0.258 4.092 4.350 -0.000 0.000 0.205 53 E C 0.681 177.303 176.600 0.037 0.000 1.028 53 E CA 1.402 57.810 56.400 0.013 0.000 0.830 53 E CB -1.649 28.054 29.700 0.005 0.000 0.736 53 E HN 0.269 nan 8.360 nan 0.000 0.478 54 N N 2.393 121.118 118.700 0.043 0.000 2.411 54 N HA 0.057 4.797 4.740 -0.000 0.000 0.259 54 N C -1.518 174.059 175.510 0.111 0.000 1.103 54 N CA -1.934 51.173 53.050 0.096 0.000 0.954 54 N CB 1.329 39.864 38.487 0.079 0.000 1.085 54 N HN -0.093 nan 8.380 nan 0.000 0.485 55 P HA -0.094 nan 4.420 nan 0.000 0.216 55 P C 0.175 177.462 177.300 -0.023 0.000 1.153 55 P CA 0.949 64.062 63.100 0.022 0.000 0.844 55 P CB 0.096 31.763 31.700 -0.054 0.000 0.787 56 Y N 0.702 121.021 120.300 0.032 0.000 2.394 56 Y HA 0.178 4.728 4.550 -0.000 0.000 0.351 56 Y C 1.296 177.213 175.900 0.028 0.000 1.272 56 Y CA 0.570 58.689 58.100 0.031 0.000 1.508 56 Y CB -0.077 38.432 38.460 0.082 0.000 1.369 56 Y HN 0.074 nan 8.280 nan 0.000 0.639 57 N N -1.387 117.420 118.700 0.179 0.000 4.107 57 N HA 0.327 5.067 4.740 -0.000 0.000 0.213 57 N C -1.913 173.643 175.510 0.076 0.000 1.216 57 N CA -0.408 52.709 53.050 0.111 0.000 0.925 57 N CB 1.177 39.690 38.487 0.044 0.000 1.541 57 N HN 0.570 nan 8.380 nan 0.000 0.524 58 T N 1.485 116.069 114.554 0.050 0.000 2.864 58 T HA 0.676 5.026 4.350 -0.000 0.000 0.299 58 T C -3.013 171.596 174.700 -0.151 0.000 1.166 58 T CA -0.833 61.234 62.100 -0.056 0.000 1.007 58 T CB 2.396 71.200 68.868 -0.108 0.000 1.219 58 T HN 0.428 nan 8.240 nan 0.000 0.506 59 P HA 0.672 nan 4.420 nan 0.000 0.292 59 P C -1.402 175.665 177.300 -0.388 0.000 1.300 59 P CA -0.712 62.113 63.100 -0.459 0.000 0.900 59 P CB 1.645 32.796 31.700 -0.915 0.000 1.139 60 V N -0.699 119.021 119.914 -0.325 0.000 3.040 60 V HA 0.918 5.038 4.120 -0.000 0.000 0.312 60 V C -0.709 175.444 176.094 0.098 0.000 1.115 60 V CA -1.134 61.084 62.300 -0.136 0.000 0.998 60 V CB 1.730 33.426 31.823 -0.212 0.000 1.042 60 V HN 0.737 nan 8.190 nan 0.000 0.433 61 F N -0.479 119.362 119.950 -0.182 0.000 2.708 61 F HA 0.926 5.453 4.527 -0.000 0.000 0.309 61 F C -0.128 175.644 175.800 -0.046 0.000 1.120 61 F CA -0.655 57.286 58.000 -0.098 0.000 0.978 61 F CB 0.581 39.579 39.000 -0.003 0.000 1.283 61 F HN 0.957 nan 8.300 nan 0.000 0.439 62 A N 2.379 125.212 122.820 0.022 0.000 2.325 62 A HA 0.698 5.017 4.320 -0.000 0.000 0.260 62 A C -0.282 177.365 177.584 0.105 0.000 1.133 62 A CA 0.078 52.135 52.037 0.033 0.000 0.801 62 A CB 0.541 19.538 19.000 -0.005 0.000 1.092 62 A HN 1.687 nan 8.150 nan 0.000 0.504 63 I N -1.123 119.640 120.570 0.321 0.000 2.495 63 I HA 0.178 4.348 4.170 -0.000 0.000 0.251 63 I C -0.451 175.704 176.117 0.064 0.000 1.339 63 I CA -0.344 61.051 61.300 0.158 0.000 1.181 63 I CB 0.192 38.169 38.000 -0.039 0.000 1.539 63 I HN 0.663 nan 8.210 nan 0.000 0.458 64 K N 5.820 126.096 120.400 -0.206 0.000 2.161 64 K HA -0.019 4.301 4.320 -0.000 0.000 0.260 64 K C 0.073 176.379 176.600 -0.492 0.000 1.158 64 K CA 0.325 56.034 56.287 -0.963 0.000 1.172 64 K CB 0.180 31.720 32.500 -1.601 0.000 0.917 64 K HN 0.491 nan 8.250 nan 0.000 0.410 65 K N 3.374 123.577 120.400 -0.328 0.000 2.276 65 K HA 0.050 4.370 4.320 -0.000 0.000 0.283 65 K C -0.532 175.945 176.600 -0.204 0.000 1.044 65 K CA -0.281 55.876 56.287 -0.217 0.000 0.944 65 K CB 0.600 33.014 32.500 -0.144 0.000 1.012 65 K HN 0.238 nan 8.250 nan 0.000 0.472 66 K N 4.910 125.215 120.400 -0.159 0.000 2.166 66 K HA -0.000 4.320 4.320 -0.000 0.000 0.273 66 K C -0.572 176.025 176.600 -0.004 0.000 1.095 66 K CA 0.074 56.304 56.287 -0.094 0.000 0.985 66 K CB -0.237 32.235 32.500 -0.046 0.000 1.172 66 K HN 0.695 nan 8.250 nan 0.000 0.401 67 D N -0.439 119.973 120.400 0.020 0.000 2.913 67 D HA -0.094 4.546 4.640 -0.000 0.000 0.293 67 D C 0.399 176.763 176.300 0.107 0.000 1.238 67 D CA -0.481 53.585 54.000 0.111 0.000 0.738 67 D CB 0.150 40.984 40.800 0.058 0.000 1.254 67 D HN 0.168 nan 8.370 nan 0.000 0.429 68 S N -0.587 115.170 115.700 0.095 0.000 2.442 68 S HA -0.026 4.444 4.470 -0.000 0.000 0.236 68 S C 1.079 175.705 174.600 0.044 0.000 1.007 68 S CA 1.092 59.323 58.200 0.052 0.000 0.965 68 S CB -0.633 62.560 63.200 -0.012 0.000 0.773 68 S HN 0.573 nan 8.310 nan 0.000 0.504 69 T N 3.534 118.111 114.554 0.037 0.000 2.882 69 T HA 0.293 4.643 4.350 -0.000 0.000 0.287 69 T C 0.603 175.337 174.700 0.056 0.000 1.014 69 T CA -0.777 61.350 62.100 0.044 0.000 1.049 69 T CB 0.798 69.686 68.868 0.033 0.000 1.001 69 T HN 0.514 nan 8.240 nan 0.000 0.525 70 K N 0.771 121.230 120.400 0.098 0.000 2.244 70 K HA 0.049 4.369 4.320 -0.000 0.000 0.242 70 K C -0.056 176.660 176.600 0.193 0.000 1.082 70 K CA -0.420 55.977 56.287 0.184 0.000 0.841 70 K CB 0.073 32.693 32.500 0.201 0.000 1.129 70 K HN 0.409 nan 8.250 nan 0.000 0.516 71 W N 0.239 121.527 121.300 -0.019 0.000 1.741 71 W HA 0.201 4.861 4.660 -0.000 0.000 0.363 71 W C 0.744 177.230 176.519 -0.055 0.000 1.564 71 W CA -0.175 57.144 57.345 -0.042 0.000 1.688 71 W CB -0.130 29.302 29.460 -0.046 0.000 1.382 71 W HN 0.560 nan 8.180 nan 0.000 0.725 72 R N 1.088 121.695 120.500 0.179 0.000 2.670 72 R HA 0.336 4.676 4.340 -0.000 0.000 0.289 72 R C -0.545 175.732 176.300 -0.038 0.000 0.965 72 R CA -0.871 55.250 56.100 0.035 0.000 0.899 72 R CB 1.203 31.480 30.300 -0.038 0.000 1.173 72 R HN 0.449 nan 8.270 nan 0.000 0.456 73 K N 4.001 124.365 120.400 -0.060 0.000 2.144 73 K HA 0.379 4.699 4.320 -0.000 0.000 0.270 73 K C -1.141 175.325 176.600 -0.223 0.000 1.005 73 K CA -0.463 55.747 56.287 -0.129 0.000 0.932 73 K CB 0.963 33.422 32.500 -0.069 0.000 1.021 73 K HN 0.445 nan 8.250 nan 0.000 0.462 74 L N 3.169 124.177 121.223 -0.358 0.000 2.436 74 L HA 0.385 4.725 4.340 -0.000 0.000 0.268 74 L C -1.466 175.210 176.870 -0.323 0.000 0.974 74 L CA -1.207 53.375 54.840 -0.431 0.000 0.826 74 L CB 2.479 43.987 42.059 -0.920 0.000 1.291 74 L HN 0.522 nan 8.230 nan 0.000 0.406 75 V N 1.282 121.014 119.914 -0.304 0.000 2.407 75 V HA 0.184 4.304 4.120 -0.000 0.000 0.291 75 V C -0.400 175.410 176.094 -0.474 0.000 1.018 75 V CA -0.657 61.327 62.300 -0.527 0.000 0.842 75 V CB 1.663 32.904 31.823 -0.969 0.000 0.996 75 V HN 0.600 nan 8.190 nan 0.000 0.426 76 D N 3.558 123.803 120.400 -0.258 0.000 2.598 76 D HA 0.158 4.798 4.640 -0.000 0.000 0.231 76 D C 0.613 176.821 176.300 -0.154 0.000 1.127 76 D CA 0.214 54.174 54.000 -0.068 0.000 1.126 76 D CB -0.125 40.754 40.800 0.131 0.000 1.124 76 D HN 0.444 nan 8.370 nan 0.000 0.485 77 F N 0.896 120.875 119.950 0.049 0.000 2.816 77 F HA 0.120 4.646 4.527 -0.000 0.000 0.302 77 F C 2.069 177.924 175.800 0.091 0.000 1.178 77 F CA -0.021 58.014 58.000 0.057 0.000 1.421 77 F CB -0.131 38.911 39.000 0.071 0.000 1.114 77 F HN 0.174 nan 8.300 nan 0.000 0.573 78 R N 0.368 120.977 120.500 0.182 0.000 2.168 78 R HA -0.246 4.094 4.340 -0.000 0.000 0.242 78 R C 2.065 178.433 176.300 0.114 0.000 1.123 78 R CA 2.020 58.184 56.100 0.107 0.000 0.928 78 R CB -0.575 29.713 30.300 -0.020 0.000 0.873 78 R HN 0.249 nan 8.270 nan 0.000 0.434 79 E N 0.683 120.938 120.200 0.092 0.000 2.077 79 E HA -0.188 4.161 4.350 -0.000 0.000 0.193 79 E C 2.046 178.730 176.600 0.140 0.000 0.989 79 E CA 0.871 57.323 56.400 0.086 0.000 0.800 79 E CB -0.307 29.430 29.700 0.062 0.000 0.746 79 E HN 0.139 nan 8.360 nan 0.000 0.452 80 L N 2.233 123.584 121.223 0.214 0.000 1.990 80 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 80 L C 1.733 178.796 176.870 0.321 0.000 1.072 80 L CA 1.842 56.839 54.840 0.261 0.000 0.755 80 L CB -0.791 41.468 42.059 0.334 0.000 0.889 80 L HN 0.082 nan 8.230 nan 0.000 0.432 81 N N -0.275 118.643 118.700 0.363 0.000 2.091 81 N HA -0.291 4.449 4.740 -0.000 0.000 0.193 81 N C 1.916 177.541 175.510 0.192 0.000 1.021 81 N CA 1.885 55.128 53.050 0.322 0.000 0.862 81 N CB -0.233 38.395 38.487 0.236 0.000 1.018 81 N HN 0.453 nan 8.380 nan 0.000 0.429 82 K N 1.116 121.602 120.400 0.143 0.000 2.026 82 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 82 K C 2.083 178.733 176.600 0.084 0.000 1.048 82 K CA 0.971 57.310 56.287 0.086 0.000 0.929 82 K CB 0.160 32.695 32.500 0.058 0.000 0.713 82 K HN 0.078 nan 8.250 nan 0.000 0.439 83 R N 0.476 121.041 120.500 0.108 0.000 2.081 83 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 83 R C 0.951 177.316 176.300 0.108 0.000 1.131 83 R CA 1.297 57.451 56.100 0.091 0.000 0.960 83 R CB -1.321 29.024 30.300 0.075 0.000 0.856 83 R HN 0.356 nan 8.270 nan 0.000 0.436 84 T N 1.531 116.197 114.554 0.186 0.000 2.829 84 T HA 0.061 4.411 4.350 -0.000 0.000 0.293 84 T C 0.841 175.506 174.700 -0.058 0.000 0.970 84 T CA -0.536 61.654 62.100 0.150 0.000 1.168 84 T CB 0.666 69.744 68.868 0.351 0.000 0.911 84 T HN 0.292 nan 8.240 nan 0.000 0.535 85 Q N 2.511 122.215 119.800 -0.160 0.000 2.858 85 Q HA -0.050 4.290 4.340 -0.000 0.000 0.253 85 Q C -0.783 174.993 176.000 -0.373 0.000 1.191 85 Q CA 0.018 55.676 55.803 -0.243 0.000 1.077 85 Q CB 0.234 28.796 28.738 -0.293 0.000 1.356 85 Q HN 0.628 nan 8.270 nan 0.000 0.576 86 D N 0.078 120.321 120.400 -0.261 0.000 2.264 86 D HA 0.364 5.004 4.640 -0.000 0.000 0.249 86 D C -1.138 175.049 176.300 -0.189 0.000 1.070 86 D CA -0.009 53.887 54.000 -0.174 0.000 0.912 86 D CB 0.477 41.257 40.800 -0.033 0.000 1.193 86 D HN 0.369 nan 8.370 nan 0.000 0.427 87 F N 1.648 121.608 119.950 0.017 0.000 2.507 87 F HA 0.120 4.647 4.527 -0.000 0.000 0.325 87 F C 1.003 176.881 175.800 0.131 0.000 1.116 87 F CA -1.156 56.870 58.000 0.044 0.000 0.930 87 F CB 2.001 40.978 39.000 -0.039 0.000 1.146 87 F HN 0.448 nan 8.300 nan 0.000 0.447 88 W N 3.794 125.207 121.300 0.188 0.000 2.407 88 W HA -0.110 4.550 4.660 -0.000 0.000 0.305 88 W C 1.041 177.590 176.519 0.050 0.000 1.196 88 W CA 1.485 58.883 57.345 0.088 0.000 1.311 88 W CB -0.298 29.200 29.460 0.063 0.000 1.135 88 W HN 0.569 nan 8.180 nan 0.000 0.514 89 E N 1.692 122.115 120.200 0.371 0.000 2.331 89 E HA -0.142 4.208 4.350 -0.000 0.000 0.199 89 E C 2.367 178.943 176.600 -0.041 0.000 1.008 89 E CA 2.001 58.453 56.400 0.086 0.000 0.843 89 E CB -1.039 28.724 29.700 0.105 0.000 0.761 89 E HN 0.366 nan 8.360 nan 0.000 0.507 90 V N 0.993 120.919 119.914 0.019 0.000 2.239 90 V HA -0.281 3.839 4.120 -0.000 0.000 0.236 90 V C 2.434 178.516 176.094 -0.019 0.000 1.040 90 V CA 3.142 65.447 62.300 0.008 0.000 0.996 90 V CB -1.689 30.181 31.823 0.078 0.000 0.640 90 V HN 0.291 nan 8.190 nan 0.000 0.456 91 Q N -0.252 119.545 119.800 -0.005 0.000 1.985 91 Q HA -0.272 4.068 4.340 -0.000 0.000 0.207 91 Q C 2.430 178.352 176.000 -0.130 0.000 0.996 91 Q CA 2.847 58.634 55.803 -0.026 0.000 0.851 91 Q CB -1.250 27.477 28.738 -0.019 0.000 0.921 91 Q HN 1.085 nan 8.270 nan 0.000 0.418 92 L N 0.288 121.324 121.223 -0.311 0.000 1.951 92 L HA -0.085 4.255 4.340 -0.000 0.000 0.222 92 L C 2.592 179.298 176.870 -0.273 0.000 1.078 92 L CA 3.235 57.777 54.840 -0.496 0.000 0.778 92 L CB -0.967 40.443 42.059 -1.082 0.000 0.893 92 L HN 0.468 nan 8.230 nan 0.000 0.436 93 G N -0.643 108.033 108.800 -0.206 0.000 2.535 93 G HA2 -0.031 3.928 3.960 -0.000 0.000 0.218 93 G HA3 -0.031 3.928 3.960 -0.000 0.000 0.218 93 G C 0.750 175.592 174.900 -0.096 0.000 1.122 93 G CA 0.866 45.893 45.100 -0.123 0.000 0.769 93 G HN 0.485 nan 8.290 nan 0.000 0.549 94 I N 1.060 121.582 120.570 -0.079 0.000 2.862 94 I HA 0.264 4.433 4.170 -0.000 0.000 0.285 94 I C -2.737 173.410 176.117 0.051 0.000 1.339 94 I CA -1.802 59.464 61.300 -0.057 0.000 1.002 94 I CB 2.222 40.178 38.000 -0.073 0.000 1.618 94 I HN -0.171 nan 8.210 nan 0.000 0.593 95 P HA 0.262 nan 4.420 nan 0.000 0.284 95 P C -0.836 176.628 177.300 0.273 0.000 1.258 95 P CA -0.335 62.840 63.100 0.125 0.000 0.824 95 P CB 0.634 32.349 31.700 0.026 0.000 1.038 96 H N 2.039 121.202 119.070 0.154 0.000 2.502 96 H HA 0.414 4.969 4.556 -0.000 0.000 0.327 96 H C -1.875 173.415 175.328 -0.063 0.000 1.099 96 H CA -1.409 54.641 56.048 0.003 0.000 1.323 96 H CB 0.449 30.098 29.762 -0.188 0.000 1.450 96 H HN 0.320 nan 8.280 nan 0.000 0.502 97 P HA 0.263 nan 4.420 nan 0.000 0.292 97 P C -0.535 176.699 177.300 -0.111 0.000 1.283 97 P CA -0.553 62.438 63.100 -0.183 0.000 0.835 97 P CB 2.204 33.779 31.700 -0.208 0.000 1.017 98 A N 2.944 125.729 122.820 -0.057 0.000 1.843 98 A HA 0.156 4.476 4.320 -0.000 0.000 0.213 98 A C 2.148 179.675 177.584 -0.095 0.000 1.239 98 A CA 1.376 53.375 52.037 -0.064 0.000 0.606 98 A CB -1.723 17.248 19.000 -0.049 0.000 0.903 98 A HN 0.599 nan 8.150 nan 0.000 0.455 99 G N 0.352 109.105 108.800 -0.077 0.000 2.657 99 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.224 99 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.224 99 G C 1.418 176.259 174.900 -0.098 0.000 1.086 99 G CA 1.529 46.584 45.100 -0.075 0.000 0.730 99 G HN 0.624 nan 8.290 nan 0.000 0.602 100 L N 1.781 122.931 121.223 -0.121 0.000 1.976 100 L HA -0.216 4.124 4.340 -0.000 0.000 0.223 100 L C 2.933 179.701 176.870 -0.170 0.000 1.081 100 L CA 3.202 57.951 54.840 -0.151 0.000 0.784 100 L CB -0.822 41.099 42.059 -0.230 0.000 0.896 100 L HN 0.492 nan 8.230 nan 0.000 0.438 101 K N -0.136 120.152 120.400 -0.187 0.000 2.211 101 K HA -0.189 4.131 4.320 -0.000 0.000 0.204 101 K C 0.358 176.836 176.600 -0.204 0.000 1.047 101 K CA 1.504 57.657 56.287 -0.223 0.000 0.935 101 K CB -0.595 31.765 32.500 -0.232 0.000 0.728 101 K HN 0.375 nan 8.250 nan 0.000 0.452 102 K N 1.728 122.038 120.400 -0.150 0.000 2.206 102 K HA 0.246 4.566 4.320 -0.000 0.000 0.268 102 K C -0.619 175.919 176.600 -0.103 0.000 1.111 102 K CA -0.256 55.961 56.287 -0.117 0.000 0.955 102 K CB 0.863 33.312 32.500 -0.084 0.000 1.406 102 K HN -0.007 nan 8.250 nan 0.000 0.427 103 K N 1.166 121.493 120.400 -0.121 0.000 2.615 103 K HA 0.187 4.507 4.320 -0.000 0.000 0.291 103 K C -0.108 176.433 176.600 -0.098 0.000 1.017 103 K CA -0.775 55.459 56.287 -0.089 0.000 0.882 103 K CB 1.555 34.008 32.500 -0.078 0.000 1.522 103 K HN -0.035 nan 8.250 nan 0.000 0.412 104 K N 0.231 120.596 120.400 -0.059 0.000 2.305 104 K HA 0.215 4.535 4.320 -0.000 0.000 0.199 104 K C -0.187 176.360 176.600 -0.089 0.000 1.047 104 K CA 0.640 56.893 56.287 -0.056 0.000 0.976 104 K CB 0.353 32.842 32.500 -0.020 0.000 0.765 104 K HN 0.438 nan 8.250 nan 0.000 0.474 105 S N -1.720 113.889 115.700 -0.152 0.000 2.586 105 S HA 0.386 4.856 4.470 -0.000 0.000 0.277 105 S C -2.019 172.450 174.600 -0.219 0.000 1.131 105 S CA -0.907 57.106 58.200 -0.312 0.000 0.848 105 S CB 1.798 64.629 63.200 -0.615 0.000 1.091 105 S HN -0.138 nan 8.310 nan 0.000 0.453 106 V N 2.258 122.058 119.914 -0.189 0.000 2.841 106 V HA 0.880 5.000 4.120 -0.000 0.000 0.310 106 V C -0.992 175.161 176.094 0.098 0.000 1.090 106 V CA 0.011 62.334 62.300 0.037 0.000 0.930 106 V CB 2.159 33.994 31.823 0.020 0.000 1.014 106 V HN 0.991 nan 8.190 nan 0.000 0.425 107 T N 4.739 119.426 114.554 0.221 0.000 2.930 107 T HA 0.760 5.110 4.350 -0.000 0.000 0.290 107 T C -0.895 173.856 174.700 0.085 0.000 1.052 107 T CA -0.595 61.604 62.100 0.165 0.000 1.017 107 T CB 1.819 70.800 68.868 0.188 0.000 1.137 107 T HN 0.760 nan 8.240 nan 0.000 0.511 108 V N 2.116 122.017 119.914 -0.022 0.000 2.483 108 V HA 0.537 4.657 4.120 -0.000 0.000 0.297 108 V C -1.119 174.874 176.094 -0.168 0.000 1.027 108 V CA -0.982 61.178 62.300 -0.233 0.000 0.855 108 V CB 1.340 32.990 31.823 -0.288 0.000 0.995 108 V HN 0.570 nan 8.190 nan 0.000 0.424 109 L N 3.026 124.136 121.223 -0.188 0.000 2.329 109 L HA 0.560 4.900 4.340 -0.000 0.000 0.279 109 L C -0.077 176.718 176.870 -0.125 0.000 1.014 109 L CA -0.143 54.623 54.840 -0.125 0.000 0.814 109 L CB 1.592 43.591 42.059 -0.100 0.000 1.257 109 L HN 0.708 nan 8.230 nan 0.000 0.424 110 D N 2.436 122.777 120.400 -0.098 0.000 2.402 110 D HA 0.157 4.797 4.640 -0.000 0.000 0.235 110 D C 0.535 176.790 176.300 -0.076 0.000 1.226 110 D CA -0.023 53.923 54.000 -0.090 0.000 0.918 110 D CB 0.679 41.428 40.800 -0.086 0.000 1.043 110 D HN 0.295 nan 8.370 nan 0.000 0.506 111 V N 2.247 122.116 119.914 -0.076 0.000 3.039 111 V HA 0.452 4.572 4.120 -0.000 0.000 0.369 111 V C 1.626 177.666 176.094 -0.091 0.000 1.344 111 V CA 0.064 62.313 62.300 -0.085 0.000 1.270 111 V CB 0.310 32.068 31.823 -0.107 0.000 1.284 111 V HN 0.368 nan 8.190 nan 0.000 0.518 112 G N 1.659 110.417 108.800 -0.069 0.000 2.628 112 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 112 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 112 G C 0.909 175.729 174.900 -0.135 0.000 1.240 112 G CA 1.551 46.619 45.100 -0.053 0.000 0.792 112 G HN 0.540 nan 8.290 nan 0.000 0.593 113 D N 1.095 121.335 120.400 -0.265 0.000 2.360 113 D HA -0.268 4.372 4.640 -0.000 0.000 0.192 113 D C 2.613 178.867 176.300 -0.078 0.000 1.025 113 D CA 1.659 55.521 54.000 -0.229 0.000 0.903 113 D CB -0.776 40.030 40.800 0.010 0.000 0.900 113 D HN 0.400 nan 8.370 nan 0.000 0.452 114 A N -0.041 122.662 122.820 -0.196 0.000 1.971 114 A HA -0.289 4.031 4.320 -0.000 0.000 0.222 114 A C 2.003 179.283 177.584 -0.507 0.000 1.182 114 A CA 1.733 53.535 52.037 -0.391 0.000 0.649 114 A CB -1.210 17.285 19.000 -0.841 0.000 0.818 114 A HN 0.406 nan 8.150 nan 0.000 0.458 115 Y N -2.157 117.905 120.300 -0.396 0.000 2.439 115 Y HA -0.084 4.465 4.550 -0.000 0.000 0.292 115 Y C 2.017 178.027 175.900 0.183 0.000 1.130 115 Y CA 0.706 58.709 58.100 -0.162 0.000 1.254 115 Y CB -0.359 38.005 38.460 -0.160 0.000 1.000 115 Y HN 0.314 nan 8.280 nan 0.000 0.554 116 F N 0.094 120.159 119.950 0.192 0.000 2.269 116 F HA -0.242 4.284 4.527 -0.000 0.000 0.301 116 F C 2.556 178.453 175.800 0.161 0.000 1.082 116 F CA 1.003 59.108 58.000 0.176 0.000 1.360 116 F CB -1.144 37.936 39.000 0.134 0.000 1.041 116 F HN 0.113 nan 8.300 nan 0.000 0.512 117 S N -0.531 115.387 115.700 0.364 0.000 2.336 117 S HA -0.027 4.443 4.470 -0.000 0.000 0.216 117 S C 1.028 175.777 174.600 0.249 0.000 1.032 117 S CA 0.228 58.590 58.200 0.269 0.000 0.973 117 S CB -1.058 62.304 63.200 0.269 0.000 0.888 117 S HN -0.083 nan 8.310 nan 0.000 0.455 118 V N 5.743 125.839 119.914 0.304 0.000 2.788 118 V HA 0.154 4.274 4.120 -0.000 0.000 0.307 118 V C -1.114 175.126 176.094 0.243 0.000 1.069 118 V CA -1.235 61.220 62.300 0.258 0.000 1.173 118 V CB 0.199 32.216 31.823 0.324 0.000 0.925 118 V HN 0.433 nan 8.190 nan 0.000 0.492 119 P HA 0.342 nan 4.420 nan 0.000 0.333 119 P C -0.952 176.463 177.300 0.192 0.000 1.343 119 P CA -0.199 62.999 63.100 0.163 0.000 0.761 119 P CB 0.943 32.711 31.700 0.114 0.000 1.701 120 L N -1.083 120.237 121.223 0.161 0.000 2.735 120 L HA 0.288 4.627 4.340 -0.000 0.000 0.258 120 L C -1.047 175.907 176.870 0.139 0.000 0.920 120 L CA -0.582 54.366 54.840 0.180 0.000 0.958 120 L CB 1.062 43.251 42.059 0.216 0.000 1.499 120 L HN 0.330 nan 8.230 nan 0.000 0.441 121 D N 3.412 123.900 120.400 0.147 0.000 2.730 121 D HA -0.116 4.524 4.640 -0.000 0.000 0.225 121 D C 0.710 177.060 176.300 0.082 0.000 1.107 121 D CA 1.014 55.084 54.000 0.115 0.000 0.837 121 D CB 1.003 41.893 40.800 0.150 0.000 1.171 121 D HN 0.794 nan 8.370 nan 0.000 0.498 122 E N 2.848 123.073 120.200 0.041 0.000 2.038 122 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 122 E C 1.385 177.960 176.600 -0.042 0.000 1.000 122 E CA 1.154 57.555 56.400 0.002 0.000 0.803 122 E CB 0.121 29.819 29.700 -0.004 0.000 0.750 122 E HN 0.572 nan 8.360 nan 0.000 0.448 123 D N 0.376 120.752 120.400 -0.040 0.000 2.088 123 D HA -0.181 4.459 4.640 -0.000 0.000 0.191 123 D C 1.770 177.916 176.300 -0.257 0.000 0.992 123 D CA 0.928 54.860 54.000 -0.113 0.000 0.831 123 D CB -0.469 40.294 40.800 -0.061 0.000 0.973 123 D HN 0.083 nan 8.370 nan 0.000 0.447 124 F N 2.235 122.003 119.950 -0.302 0.000 2.380 124 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 124 F C 2.202 177.670 175.800 -0.554 0.000 1.064 124 F CA 1.081 58.802 58.000 -0.464 0.000 1.432 124 F CB 0.086 38.990 39.000 -0.159 0.000 1.089 124 F HN -0.130 nan 8.300 nan 0.000 0.562 125 R N 1.018 121.230 120.500 -0.479 0.000 2.094 125 R HA -0.247 4.093 4.340 -0.000 0.000 0.239 125 R C 2.232 178.234 176.300 -0.496 0.000 1.137 125 R CA 2.284 58.137 56.100 -0.411 0.000 0.943 125 R CB -0.658 29.545 30.300 -0.162 0.000 0.850 125 R HN 0.413 nan 8.270 nan 0.000 0.433 126 K N 0.267 120.356 120.400 -0.518 0.000 2.448 126 K HA -0.208 4.112 4.320 -0.000 0.000 0.200 126 K C 0.721 177.186 176.600 -0.225 0.000 1.045 126 K CA 1.651 57.724 56.287 -0.357 0.000 0.933 126 K CB -0.419 31.857 32.500 -0.373 0.000 0.755 126 K HN 0.477 nan 8.250 nan 0.000 0.481 127 Y N 1.760 121.680 120.300 -0.633 0.000 2.627 127 Y HA 0.054 4.604 4.550 -0.000 0.000 0.339 127 Y C 1.219 176.898 175.900 -0.369 0.000 1.137 127 Y CA -0.161 57.593 58.100 -0.576 0.000 1.361 127 Y CB 0.146 38.052 38.460 -0.924 0.000 1.180 127 Y HN 0.359 nan 8.280 nan 0.000 0.512 128 T N -4.223 110.334 114.554 0.005 0.000 3.080 128 T HA 0.336 4.686 4.350 -0.000 0.000 0.280 128 T C 0.742 175.734 174.700 0.488 0.000 0.926 128 T CA -0.088 62.166 62.100 0.258 0.000 0.883 128 T CB -0.128 68.775 68.868 0.057 0.000 1.194 128 T HN 0.175 nan 8.240 nan 0.000 0.541 129 A N 2.108 125.110 122.820 0.303 0.000 2.598 129 A HA 0.482 4.802 4.320 -0.000 0.000 0.239 129 A C 0.060 177.842 177.584 0.328 0.000 1.032 129 A CA 0.077 52.265 52.037 0.253 0.000 0.760 129 A CB -0.767 18.310 19.000 0.129 0.000 0.946 129 A HN 0.791 nan 8.150 nan 0.000 0.512 130 F N -0.460 119.534 119.950 0.072 0.000 2.790 130 F HA 0.910 5.437 4.527 -0.000 0.000 0.337 130 F C -0.173 175.601 175.800 -0.043 0.000 1.163 130 F CA -1.042 56.943 58.000 -0.024 0.000 0.997 130 F CB 1.216 40.181 39.000 -0.059 0.000 1.437 130 F HN 0.360 nan 8.300 nan 0.000 0.512 131 T N 1.609 116.203 114.554 0.066 0.000 3.237 131 T HA 0.460 4.809 4.350 -0.000 0.000 0.319 131 T C -0.845 173.809 174.700 -0.076 0.000 1.037 131 T CA -0.323 61.726 62.100 -0.085 0.000 1.048 131 T CB 1.188 70.006 68.868 -0.083 0.000 1.081 131 T HN 0.683 nan 8.240 nan 0.000 0.455 132 I N 5.621 126.112 120.570 -0.131 0.000 2.474 132 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 132 I C -1.825 174.229 176.117 -0.106 0.000 1.048 132 I CA -1.948 59.277 61.300 -0.125 0.000 1.383 132 I CB 1.704 39.595 38.000 -0.181 0.000 1.412 132 I HN 0.386 nan 8.210 nan 0.000 0.531 133 P HA 0.392 nan 4.420 nan 0.000 0.309 133 P C -1.506 175.755 177.300 -0.065 0.000 1.302 133 P CA -0.486 62.570 63.100 -0.074 0.000 0.835 133 P CB 2.069 33.725 31.700 -0.073 0.000 1.324 134 S N -1.199 114.470 115.700 -0.051 0.000 2.627 134 S HA 0.644 5.114 4.470 -0.000 0.000 0.283 134 S C 0.156 174.735 174.600 -0.036 0.000 1.127 134 S CA -0.906 57.267 58.200 -0.045 0.000 0.863 134 S CB 0.324 63.501 63.200 -0.038 0.000 1.121 134 S HN 0.493 nan 8.310 nan 0.000 0.479 135 I N 0.058 120.608 120.570 -0.034 0.000 2.692 135 I HA 0.443 4.613 4.170 -0.000 0.000 0.284 135 I C 0.857 176.961 176.117 -0.022 0.000 1.159 135 I CA 0.024 61.308 61.300 -0.027 0.000 1.423 135 I CB -0.296 37.689 38.000 -0.025 0.000 1.380 135 I HN 0.931 nan 8.210 nan 0.000 0.580 136 N N 3.864 122.553 118.700 -0.018 0.000 2.672 136 N HA -0.346 4.394 4.740 -0.000 0.000 0.247 136 N C -0.258 175.243 175.510 -0.015 0.000 1.137 136 N CA 1.511 54.552 53.050 -0.014 0.000 0.825 136 N CB -1.210 37.270 38.487 -0.012 0.000 1.165 136 N HN 0.990 nan 8.380 nan 0.000 0.578 137 N N -0.913 117.775 118.700 -0.019 0.000 2.738 137 N HA -0.263 4.477 4.740 -0.000 0.000 0.249 137 N C 0.669 176.169 175.510 -0.017 0.000 1.047 137 N CA 1.051 54.089 53.050 -0.019 0.000 0.707 137 N CB -1.029 37.449 38.487 -0.016 0.000 0.937 137 N HN 0.777 nan 8.380 nan 0.000 0.545 138 E N 0.391 120.580 120.200 -0.018 0.000 2.130 138 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 138 E C 0.854 177.445 176.600 -0.016 0.000 0.998 138 E CA 1.782 58.172 56.400 -0.016 0.000 0.806 138 E CB 0.261 29.951 29.700 -0.017 0.000 0.738 138 E HN 0.599 nan 8.360 nan 0.000 0.459 139 T N -3.126 111.417 114.554 -0.019 0.000 2.812 139 T HA 0.561 4.911 4.350 -0.000 0.000 0.294 139 T C -2.785 171.903 174.700 -0.020 0.000 1.159 139 T CA -1.862 60.227 62.100 -0.018 0.000 1.008 139 T CB 1.609 70.466 68.868 -0.018 0.000 1.289 139 T HN -0.195 nan 8.240 nan 0.000 0.514 140 P HA 0.458 nan 4.420 nan 0.000 0.277 140 P C 0.394 177.678 177.300 -0.027 0.000 1.271 140 P CA -0.285 62.801 63.100 -0.022 0.000 0.795 140 P CB -0.020 31.669 31.700 -0.019 0.000 1.101 141 G N 0.164 108.945 108.800 -0.032 0.000 2.614 141 G HA2 0.407 4.366 3.960 -0.000 0.000 0.239 141 G HA3 0.407 4.366 3.960 -0.000 0.000 0.239 141 G C -0.305 174.573 174.900 -0.037 0.000 1.240 141 G CA -0.372 44.702 45.100 -0.043 0.000 0.842 141 G HN 0.563 nan 8.290 nan 0.000 0.584 142 I N -0.906 119.636 120.570 -0.046 0.000 2.468 142 I HA 0.561 4.731 4.170 -0.000 0.000 0.284 142 I C -0.298 175.797 176.117 -0.037 0.000 1.038 142 I CA -1.156 60.138 61.300 -0.011 0.000 1.083 142 I CB 1.871 39.885 38.000 0.023 0.000 1.223 142 I HN 0.411 nan 8.210 nan 0.000 0.443 143 R N 4.633 125.127 120.500 -0.009 0.000 2.474 143 R HA 0.691 5.031 4.340 -0.000 0.000 0.295 143 R C -1.445 174.890 176.300 0.058 0.000 0.980 143 R CA -0.727 55.318 56.100 -0.093 0.000 0.934 143 R CB 1.306 31.538 30.300 -0.113 0.000 1.101 143 R HN 0.460 nan 8.270 nan 0.000 0.469 144 Y N 0.145 119.971 120.300 -0.790 0.000 2.659 144 Y HA 0.415 4.965 4.550 -0.000 0.000 0.333 144 Y C 0.097 175.645 175.900 -0.585 0.000 1.064 144 Y CA -1.374 56.301 58.100 -0.708 0.000 1.141 144 Y CB 1.819 39.812 38.460 -0.778 0.000 1.316 144 Y HN 0.449 nan 8.280 nan 0.000 0.509 145 Q N -0.190 119.588 119.800 -0.037 0.000 2.423 145 Q HA 0.379 4.719 4.340 -0.000 0.000 0.278 145 Q C -1.855 174.289 176.000 0.241 0.000 1.097 145 Q CA -1.042 54.847 55.803 0.144 0.000 0.809 145 Q CB 3.108 31.859 28.738 0.022 0.000 1.391 145 Q HN 0.584 nan 8.270 nan 0.000 0.428 146 Y N 1.120 121.554 120.300 0.223 0.000 2.308 146 Y HA 0.197 4.747 4.550 -0.000 0.000 0.329 146 Y C 1.012 176.961 175.900 0.082 0.000 1.111 146 Y CA 0.209 58.422 58.100 0.189 0.000 1.179 146 Y CB 0.934 39.500 38.460 0.176 0.000 1.201 146 Y HN 0.636 nan 8.280 nan 0.000 0.483 147 N N 1.074 119.863 118.700 0.149 0.000 2.454 147 N HA 0.035 4.775 4.740 -0.000 0.000 0.177 147 N C 0.400 176.002 175.510 0.154 0.000 1.049 147 N CA 0.670 53.779 53.050 0.099 0.000 0.887 147 N CB 0.488 38.990 38.487 0.025 0.000 1.095 147 N HN 0.405 nan 8.380 nan 0.000 0.446 148 V N -0.071 119.979 119.914 0.226 0.000 5.444 148 V HA 0.424 4.544 4.120 -0.000 0.000 0.274 148 V C 0.684 177.000 176.094 0.369 0.000 1.471 148 V CA -0.752 61.717 62.300 0.282 0.000 0.701 148 V CB -0.123 31.889 31.823 0.314 0.000 1.362 148 V HN -0.144 nan 8.190 nan 0.000 0.406 149 L N 2.957 124.437 121.223 0.427 0.000 2.292 149 L HA 0.459 4.799 4.340 -0.000 0.000 0.284 149 L C -2.383 174.695 176.870 0.347 0.000 1.065 149 L CA -1.492 53.581 54.840 0.388 0.000 0.806 149 L CB 1.370 43.711 42.059 0.471 0.000 1.175 149 L HN 0.460 nan 8.230 nan 0.000 0.431 150 P HA 0.083 nan 4.420 nan 0.000 0.284 150 P C -1.338 175.754 177.300 -0.347 0.000 1.253 150 P CA -0.687 62.071 63.100 -0.570 0.000 0.800 150 P CB 0.852 31.879 31.700 -1.121 0.000 0.961 151 Q N 1.640 121.293 119.800 -0.246 0.000 2.409 151 Q HA 0.416 4.756 4.340 -0.000 0.000 0.240 151 Q C 0.263 176.152 176.000 -0.186 0.000 1.226 151 Q CA -0.456 55.185 55.803 -0.269 0.000 0.895 151 Q CB -0.933 27.683 28.738 -0.203 0.000 1.491 151 Q HN 0.745 nan 8.270 nan 0.000 0.509 152 G N 2.723 111.373 108.800 -0.250 0.000 3.152 152 G HA2 0.066 4.025 3.960 -0.000 0.000 0.666 152 G HA3 0.066 4.025 3.960 -0.000 0.000 0.666 152 G C -1.686 173.274 174.900 0.099 0.000 1.205 152 G CA -0.714 44.353 45.100 -0.056 0.000 1.178 152 G HN 0.692 nan 8.290 nan 0.000 0.510 153 W N 4.478 125.642 121.300 -0.227 0.000 4.528 153 W HA 0.395 5.055 4.660 -0.000 0.000 0.243 153 W C 0.565 177.008 176.519 -0.126 0.000 1.346 153 W CA -1.078 56.150 57.345 -0.195 0.000 1.379 153 W CB 0.052 29.288 29.460 -0.374 0.000 1.097 153 W HN 0.527 nan 8.180 nan 0.000 0.528 154 K N 2.434 122.457 120.400 -0.628 0.000 2.023 154 K HA -0.254 4.066 4.320 -0.000 0.000 0.227 154 K C 1.886 177.945 176.600 -0.901 0.000 1.054 154 K CA 2.792 58.708 56.287 -0.619 0.000 0.977 154 K CB -0.794 31.452 32.500 -0.423 0.000 0.733 154 K HN 0.717 nan 8.250 nan 0.000 0.451 155 G N 0.711 108.351 108.800 -1.933 0.000 2.505 155 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.220 155 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.220 155 G C 1.594 175.950 174.900 -0.906 0.000 1.145 155 G CA 1.471 45.546 45.100 -1.709 0.000 0.761 155 G HN 0.268 nan 8.290 nan 0.000 0.571 156 S N 1.639 116.972 115.700 -0.611 0.000 2.398 156 S HA -0.108 4.362 4.470 -0.000 0.000 0.220 156 S C 0.416 175.168 174.600 0.253 0.000 1.038 156 S CA 1.779 60.002 58.200 0.037 0.000 1.080 156 S CB -1.028 62.091 63.200 -0.135 0.000 1.039 156 S HN 0.426 nan 8.310 nan 0.000 0.419 157 P HA -0.103 nan 4.420 nan 0.000 0.218 157 P C 1.233 178.574 177.300 0.067 0.000 1.146 157 P CA 1.594 64.854 63.100 0.267 0.000 0.813 157 P CB -0.178 31.583 31.700 0.101 0.000 0.778 158 A N 0.170 122.948 122.820 -0.071 0.000 1.917 158 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 158 A C 2.288 179.784 177.584 -0.148 0.000 1.182 158 A CA 2.065 54.017 52.037 -0.142 0.000 0.633 158 A CB -1.459 17.383 19.000 -0.263 0.000 0.819 158 A HN 0.224 nan 8.150 nan 0.000 0.448 159 I N -3.057 117.439 120.570 -0.123 0.000 2.260 159 I HA -0.015 4.155 4.170 -0.000 0.000 0.237 159 I C 2.192 178.321 176.117 0.020 0.000 1.075 159 I CA 0.970 62.221 61.300 -0.082 0.000 1.376 159 I CB -0.667 37.297 38.000 -0.060 0.000 1.107 159 I HN 0.284 nan 8.210 nan 0.000 0.420 160 F N 2.224 122.129 119.950 -0.074 0.000 2.380 160 F HA -0.304 4.223 4.527 -0.000 0.000 0.299 160 F C 2.590 178.300 175.800 -0.149 0.000 1.064 160 F CA 1.308 59.231 58.000 -0.128 0.000 1.432 160 F CB -0.286 38.554 39.000 -0.266 0.000 1.089 160 F HN 0.168 nan 8.300 nan 0.000 0.562 161 Q N 0.917 120.741 119.800 0.040 0.000 2.028 161 Q HA -0.363 3.977 4.340 -0.000 0.000 0.213 161 Q C 2.479 178.390 176.000 -0.149 0.000 1.017 161 Q CA 3.190 58.972 55.803 -0.034 0.000 0.875 161 Q CB -0.786 27.923 28.738 -0.049 0.000 0.962 161 Q HN 0.625 nan 8.270 nan 0.000 0.413 162 S N 0.297 115.897 115.700 -0.168 0.000 2.401 162 S HA -0.279 4.191 4.470 -0.000 0.000 0.236 162 S C 2.140 176.572 174.600 -0.280 0.000 1.058 162 S CA 2.706 60.798 58.200 -0.180 0.000 1.151 162 S CB -1.198 61.907 63.200 -0.158 0.000 1.049 162 S HN 0.550 nan 8.310 nan 0.000 0.432 163 S N 3.159 118.569 115.700 -0.483 0.000 2.365 163 S HA -0.213 4.257 4.470 -0.000 0.000 0.221 163 S C 1.890 176.152 174.600 -0.563 0.000 1.037 163 S CA 1.655 59.449 58.200 -0.677 0.000 1.060 163 S CB -0.952 61.434 63.200 -1.356 0.000 0.974 163 S HN 0.486 nan 8.310 nan 0.000 0.427 164 M N 3.328 122.627 119.600 -0.502 0.000 2.147 164 M HA -0.209 4.271 4.480 -0.000 0.000 0.253 164 M C 2.226 178.434 176.300 -0.154 0.000 1.075 164 M CA 2.679 57.988 55.300 0.016 0.000 1.085 164 M CB -1.877 30.850 32.600 0.211 0.000 1.305 164 M HN 0.656 nan 8.290 nan 0.000 0.409 165 T N -0.823 113.628 114.554 -0.173 0.000 2.614 165 T HA -0.203 4.147 4.350 -0.000 0.000 0.263 165 T C 1.637 176.208 174.700 -0.215 0.000 1.055 165 T CA 2.247 64.246 62.100 -0.168 0.000 1.162 165 T CB -0.833 67.957 68.868 -0.130 0.000 0.863 165 T HN 0.589 nan 8.240 nan 0.000 0.414 166 K N 1.789 122.049 120.400 -0.234 0.000 2.160 166 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 166 K C 2.157 178.485 176.600 -0.454 0.000 1.047 166 K CA 1.788 57.926 56.287 -0.249 0.000 0.930 166 K CB -1.099 31.290 32.500 -0.185 0.000 0.720 166 K HN 0.539 nan 8.250 nan 0.000 0.450 167 I N 0.775 120.954 120.570 -0.652 0.000 2.252 167 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 167 I C 2.137 177.924 176.117 -0.549 0.000 1.102 167 I CA 1.212 61.904 61.300 -1.013 0.000 1.385 167 I CB -0.291 37.221 38.000 -0.814 0.000 1.064 167 I HN 0.078 nan 8.210 nan 0.000 0.414 168 L N 0.227 121.225 121.223 -0.375 0.000 2.240 168 L HA -0.117 4.222 4.340 -0.000 0.000 0.211 168 L C 2.486 179.284 176.870 -0.120 0.000 1.106 168 L CA 0.658 55.339 54.840 -0.265 0.000 0.793 168 L CB -0.628 41.297 42.059 -0.223 0.000 0.927 168 L HN 0.201 nan 8.230 nan 0.000 0.446 169 E N 1.328 121.450 120.200 -0.130 0.000 2.136 169 E HA -0.244 4.106 4.350 -0.000 0.000 0.208 169 E C -0.568 176.045 176.600 0.021 0.000 1.035 169 E CA 2.196 58.564 56.400 -0.054 0.000 0.838 169 E CB -1.199 28.458 29.700 -0.072 0.000 0.748 169 E HN 0.267 nan 8.360 nan 0.000 0.459 170 P HA -0.084 nan 4.420 nan 0.000 0.213 170 P C 1.223 178.599 177.300 0.126 0.000 1.170 170 P CA 1.414 64.594 63.100 0.134 0.000 0.893 170 P CB -0.323 31.545 31.700 0.279 0.000 0.784 171 F N 1.344 121.302 119.950 0.014 0.000 2.111 171 F HA -0.353 4.174 4.527 -0.000 0.000 0.300 171 F C 2.057 177.839 175.800 -0.029 0.000 1.088 171 F CA 1.901 59.888 58.000 -0.021 0.000 1.243 171 F CB -0.255 38.663 39.000 -0.138 0.000 0.996 171 F HN -0.120 nan 8.300 nan 0.000 0.483 172 K N 0.375 120.928 120.400 0.255 0.000 1.967 172 K HA -0.100 4.220 4.320 -0.000 0.000 0.212 172 K C 2.265 178.917 176.600 0.087 0.000 1.044 172 K CA 1.636 58.017 56.287 0.156 0.000 0.942 172 K CB -1.149 31.390 32.500 0.066 0.000 0.726 172 K HN 0.139 nan 8.250 nan 0.000 0.440 173 K N 1.524 121.956 120.400 0.054 0.000 2.218 173 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 173 K C 2.147 178.755 176.600 0.014 0.000 1.046 173 K CA 1.892 58.197 56.287 0.029 0.000 0.933 173 K CB -0.909 31.607 32.500 0.026 0.000 0.728 173 K HN 0.309 nan 8.250 nan 0.000 0.454 174 Q N 0.212 120.012 119.800 0.001 0.000 2.297 174 Q HA -0.061 4.279 4.340 -0.000 0.000 0.204 174 Q C -0.464 175.492 176.000 -0.072 0.000 0.962 174 Q CA 1.440 57.205 55.803 -0.064 0.000 0.879 174 Q CB -0.158 28.485 28.738 -0.158 0.000 0.947 174 Q HN 1.030 nan 8.270 nan 0.000 0.462 175 N N -2.897 115.797 118.700 -0.011 0.000 4.614 175 N HA 0.020 4.760 4.740 -0.000 0.000 0.158 175 N C -2.869 172.695 175.510 0.090 0.000 1.311 175 N CA -0.428 52.634 53.050 0.019 0.000 0.922 175 N CB 0.392 38.870 38.487 -0.015 0.000 1.696 175 N HN -0.238 nan 8.380 nan 0.000 0.871 176 P HA 0.131 nan 4.420 nan 0.000 0.249 176 P C -0.589 176.737 177.300 0.043 0.000 1.544 176 P CA 0.164 63.300 63.100 0.060 0.000 0.932 176 P CB 0.045 31.767 31.700 0.037 0.000 1.524 177 D N -0.440 119.991 120.400 0.051 0.000 2.328 177 D HA 0.085 4.725 4.640 -0.000 0.000 0.226 177 D C 0.548 176.872 176.300 0.041 0.000 1.066 177 D CA -0.064 53.959 54.000 0.039 0.000 0.861 177 D CB 0.194 41.016 40.800 0.037 0.000 0.912 177 D HN 0.269 nan 8.370 nan 0.000 0.521 178 I N -0.262 120.334 120.570 0.043 0.000 2.969 178 I HA 0.361 4.530 4.170 -0.000 0.000 0.307 178 I C -0.722 175.390 176.117 -0.008 0.000 1.149 178 I CA -1.288 60.023 61.300 0.018 0.000 1.008 178 I CB 2.755 40.761 38.000 0.010 0.000 1.232 178 I HN -0.291 nan 8.210 nan 0.000 0.435 179 V N 3.318 123.214 119.914 -0.030 0.000 3.040 179 V HA 0.642 4.762 4.120 -0.000 0.000 0.312 179 V C -0.632 175.431 176.094 -0.051 0.000 1.115 179 V CA -0.743 61.532 62.300 -0.041 0.000 0.998 179 V CB 2.365 34.166 31.823 -0.037 0.000 1.042 179 V HN 0.471 nan 8.190 nan 0.000 0.433 180 I N 1.860 122.402 120.570 -0.047 0.000 2.619 180 I HA 0.519 4.688 4.170 -0.000 0.000 0.292 180 I C -1.717 174.429 176.117 0.047 0.000 1.100 180 I CA -0.605 60.679 61.300 -0.027 0.000 1.043 180 I CB 2.346 40.273 38.000 -0.122 0.000 1.239 180 I HN 0.727 nan 8.210 nan 0.000 0.420 181 Y N 4.890 125.176 120.300 -0.024 0.000 2.462 181 Y HA 0.437 4.987 4.550 -0.000 0.000 0.346 181 Y C -0.747 175.208 175.900 0.093 0.000 0.976 181 Y CA -0.509 57.585 58.100 -0.009 0.000 1.044 181 Y CB 1.931 40.346 38.460 -0.075 0.000 1.230 181 Y HN 0.541 nan 8.280 nan 0.000 0.455 182 Q N 4.429 123.846 119.800 -0.640 0.000 2.282 182 Q HA 0.342 4.681 4.340 -0.000 0.000 0.260 182 Q C -2.231 173.511 176.000 -0.431 0.000 0.964 182 Q CA -0.899 54.672 55.803 -0.386 0.000 0.880 182 Q CB 1.506 30.095 28.738 -0.248 0.000 1.286 182 Q HN 0.762 nan 8.270 nan 0.000 0.445 183 Y N 6.453 126.672 120.300 -0.134 0.000 2.359 183 Y HA 0.264 4.813 4.550 -0.000 0.000 0.336 183 Y C -0.000 175.979 175.900 0.132 0.000 1.098 183 Y CA -0.420 57.709 58.100 0.048 0.000 1.272 183 Y CB -0.222 38.432 38.460 0.324 0.000 1.112 183 Y HN 0.887 nan 8.280 nan 0.000 0.481 184 I N 0.694 121.129 120.570 -0.225 0.000 4.907 184 I HA -0.538 3.632 4.170 -0.000 0.000 0.038 184 I C 0.867 176.964 176.117 -0.034 0.000 0.635 184 I CA 1.574 62.756 61.300 -0.197 0.000 0.207 184 I CB -0.562 37.251 38.000 -0.312 0.000 0.320 184 I HN 0.381 nan 8.210 nan 0.000 0.150 185 D N 1.664 122.040 120.400 -0.040 0.000 2.348 185 D HA 0.046 4.685 4.640 -0.000 0.000 0.216 185 D C -0.124 176.190 176.300 0.023 0.000 0.970 185 D CA 1.043 55.040 54.000 -0.005 0.000 0.889 185 D CB -0.285 40.480 40.800 -0.058 0.000 0.912 185 D HN 0.301 nan 8.370 nan 0.000 0.524 186 D N -0.037 120.401 120.400 0.063 0.000 2.252 186 D HA 0.337 4.977 4.640 -0.000 0.000 0.245 186 D C -0.611 175.669 176.300 -0.032 0.000 1.009 186 D CA -0.630 53.374 54.000 0.006 0.000 0.870 186 D CB 2.153 42.963 40.800 0.017 0.000 1.251 186 D HN -0.150 nan 8.370 nan 0.000 0.460 187 L N 2.457 123.597 121.223 -0.138 0.000 2.298 187 L HA 0.304 4.644 4.340 -0.000 0.000 0.284 187 L C -1.426 175.336 176.870 -0.181 0.000 1.013 187 L CA -0.594 54.175 54.840 -0.119 0.000 0.824 187 L CB 0.649 42.633 42.059 -0.125 0.000 1.221 187 L HN 0.246 nan 8.230 nan 0.000 0.418 188 Y N 4.159 124.500 120.300 0.068 0.000 2.353 188 Y HA 0.560 5.110 4.550 -0.000 0.000 0.340 188 Y C -0.229 175.677 175.900 0.011 0.000 0.972 188 Y CA -0.463 57.685 58.100 0.080 0.000 1.157 188 Y CB 1.507 40.065 38.460 0.164 0.000 1.157 188 Y HN 0.225 nan 8.280 nan 0.000 0.495 189 V N 3.367 123.361 119.914 0.134 0.000 2.483 189 V HA 0.770 4.890 4.120 -0.000 0.000 0.297 189 V C 0.056 176.201 176.094 0.086 0.000 1.027 189 V CA -0.828 61.484 62.300 0.020 0.000 0.855 189 V CB 1.800 33.548 31.823 -0.125 0.000 0.995 189 V HN 0.855 nan 8.190 nan 0.000 0.424 190 G N 2.273 111.114 108.800 0.068 0.000 2.590 190 G HA2 0.621 4.581 3.960 -0.000 0.000 0.310 190 G HA3 0.621 4.581 3.960 -0.000 0.000 0.310 190 G C -0.635 174.347 174.900 0.137 0.000 1.347 190 G CA -0.452 44.745 45.100 0.161 0.000 0.963 190 G HN 0.833 nan 8.290 nan 0.000 0.494 191 S N 0.972 116.865 115.700 0.322 0.000 2.552 191 S HA 0.305 4.775 4.470 -0.000 0.000 0.314 191 S C -0.020 174.718 174.600 0.230 0.000 1.099 191 S CA -0.673 57.662 58.200 0.226 0.000 1.070 191 S CB 2.034 65.317 63.200 0.138 0.000 0.998 191 S HN 0.450 nan 8.310 nan 0.000 0.474 192 D N 3.048 123.508 120.400 0.100 0.000 2.378 192 D HA 0.091 4.731 4.640 -0.000 0.000 0.227 192 D C 0.794 177.132 176.300 0.062 0.000 1.012 192 D CA 0.368 54.399 54.000 0.052 0.000 0.905 192 D CB 0.030 40.842 40.800 0.021 0.000 0.895 192 D HN 0.606 nan 8.370 nan 0.000 0.532 193 L N 0.188 121.476 121.223 0.108 0.000 2.482 193 L HA 0.175 4.515 4.340 -0.000 0.000 0.242 193 L C 1.109 178.036 176.870 0.095 0.000 1.210 193 L CA -0.660 54.237 54.840 0.095 0.000 0.819 193 L CB 0.108 42.231 42.059 0.105 0.000 1.203 193 L HN -0.139 nan 8.230 nan 0.000 0.495 194 E N 0.727 120.974 120.200 0.078 0.000 2.414 194 E HA -0.063 4.287 4.350 -0.000 0.000 0.263 194 E C 0.783 177.441 176.600 0.097 0.000 1.000 194 E CA -0.136 56.304 56.400 0.066 0.000 0.914 194 E CB 1.006 30.736 29.700 0.051 0.000 0.948 194 E HN 0.546 nan 8.360 nan 0.000 0.444 195 I N 5.908 126.518 120.570 0.067 0.000 2.132 195 I HA -0.341 3.828 4.170 -0.000 0.000 0.238 195 I C 1.876 178.067 176.117 0.124 0.000 1.012 195 I CA 2.890 64.231 61.300 0.068 0.000 1.288 195 I CB -0.789 37.236 38.000 0.043 0.000 0.997 195 I HN 0.737 nan 8.210 nan 0.000 0.402 196 G N -1.285 107.573 108.800 0.097 0.000 2.446 196 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.217 196 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.217 196 G C 1.522 176.486 174.900 0.107 0.000 1.168 196 G CA 1.090 46.250 45.100 0.100 0.000 0.771 196 G HN 0.543 nan 8.290 nan 0.000 0.551 197 Q N 0.016 119.876 119.800 0.099 0.000 2.030 197 Q HA -0.169 4.170 4.340 -0.000 0.000 0.204 197 Q C 2.170 178.238 176.000 0.113 0.000 0.986 197 Q CA 2.364 58.221 55.803 0.089 0.000 0.843 197 Q CB -0.742 28.041 28.738 0.076 0.000 0.904 197 Q HN 0.743 nan 8.270 nan 0.000 0.420 198 H N -0.285 118.815 119.070 0.049 0.000 2.265 198 H HA -0.131 4.424 4.556 -0.000 0.000 0.293 198 H C 1.958 177.321 175.328 0.059 0.000 1.089 198 H CA 2.419 58.497 56.048 0.050 0.000 1.244 198 H CB 0.039 29.820 29.762 0.033 0.000 1.355 198 H HN 0.205 nan 8.280 nan 0.000 0.485 199 R N -0.735 119.933 120.500 0.280 0.000 2.117 199 R HA -0.143 4.197 4.340 -0.000 0.000 0.243 199 R C 2.421 178.788 176.300 0.112 0.000 1.143 199 R CA 1.826 58.051 56.100 0.207 0.000 0.968 199 R CB -0.536 29.877 30.300 0.188 0.000 0.863 199 R HN 0.400 nan 8.270 nan 0.000 0.444 200 T N 0.882 115.490 114.554 0.091 0.000 2.698 200 T HA -0.132 4.218 4.350 -0.000 0.000 0.260 200 T C 1.707 176.445 174.700 0.063 0.000 1.044 200 T CA 1.492 63.632 62.100 0.066 0.000 1.149 200 T CB -0.122 68.780 68.868 0.056 0.000 0.864 200 T HN 0.098 nan 8.240 nan 0.000 0.419 201 K N 1.101 121.534 120.400 0.054 0.000 2.113 201 K HA -0.071 4.248 4.320 -0.000 0.000 0.208 201 K C 1.994 178.667 176.600 0.122 0.000 1.047 201 K CA 1.058 57.400 56.287 0.092 0.000 0.928 201 K CB -0.717 31.825 32.500 0.071 0.000 0.716 201 K HN 0.175 nan 8.250 nan 0.000 0.446 202 I N 1.568 122.139 120.570 0.002 0.000 2.099 202 I HA -0.249 3.921 4.170 -0.000 0.000 0.239 202 I C 2.034 178.187 176.117 0.060 0.000 1.066 202 I CA 1.562 62.849 61.300 -0.020 0.000 1.324 202 I CB -1.008 36.985 38.000 -0.011 0.000 1.037 202 I HN 0.362 nan 8.210 nan 0.000 0.401 203 E N 0.459 120.701 120.200 0.070 0.000 2.187 203 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 203 E C 1.978 178.642 176.600 0.107 0.000 1.004 203 E CA 1.114 57.560 56.400 0.076 0.000 0.813 203 E CB -0.085 29.651 29.700 0.060 0.000 0.736 203 E HN 0.586 nan 8.360 nan 0.000 0.468 204 E N 0.654 120.940 120.200 0.143 0.000 2.007 204 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 204 E C 2.373 179.149 176.600 0.294 0.000 0.999 204 E CA 0.572 57.080 56.400 0.180 0.000 0.811 204 E CB -0.359 29.435 29.700 0.157 0.000 0.762 204 E HN 0.179 nan 8.360 nan 0.000 0.450 205 L N 1.136 122.641 121.223 0.470 0.000 2.103 205 L HA -0.319 4.021 4.340 -0.000 0.000 0.215 205 L C 2.595 179.584 176.870 0.199 0.000 1.080 205 L CA 1.412 56.483 54.840 0.386 0.000 0.764 205 L CB -0.133 41.874 42.059 -0.086 0.000 0.890 205 L HN 0.140 nan 8.230 nan 0.000 0.435 206 R N -1.086 119.498 120.500 0.140 0.000 2.096 206 R HA -0.206 4.133 4.340 -0.000 0.000 0.229 206 R C 2.241 178.630 176.300 0.149 0.000 1.134 206 R CA 1.763 57.927 56.100 0.106 0.000 0.917 206 R CB -0.629 29.718 30.300 0.078 0.000 0.832 206 R HN 0.437 nan 8.270 nan 0.000 0.430 207 Q N -0.102 119.785 119.800 0.145 0.000 2.133 207 Q HA -0.250 4.090 4.340 -0.000 0.000 0.208 207 Q C 2.168 178.285 176.000 0.195 0.000 0.991 207 Q CA 1.595 57.479 55.803 0.135 0.000 0.867 207 Q CB -0.534 28.265 28.738 0.101 0.000 0.911 207 Q HN 0.501 nan 8.270 nan 0.000 0.417 208 H N 1.004 120.160 119.070 0.145 0.000 2.290 208 H HA -0.100 4.456 4.556 -0.000 0.000 0.298 208 H C 2.118 177.578 175.328 0.220 0.000 1.087 208 H CA 1.614 57.776 56.048 0.190 0.000 1.291 208 H CB -0.411 29.499 29.762 0.247 0.000 1.369 208 H HN 0.188 nan 8.280 nan 0.000 0.492 209 L N 0.164 121.683 121.223 0.493 0.000 2.187 209 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 209 L C 2.900 179.947 176.870 0.296 0.000 1.100 209 L CA 0.291 55.351 54.840 0.367 0.000 0.765 209 L CB -0.373 41.783 42.059 0.161 0.000 0.904 209 L HN 0.259 nan 8.230 nan 0.000 0.437 210 L N 0.458 121.813 121.223 0.220 0.000 1.961 210 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 210 L C 2.961 179.915 176.870 0.140 0.000 1.072 210 L CA 1.979 56.909 54.840 0.150 0.000 0.749 210 L CB -1.037 41.086 42.059 0.107 0.000 0.889 210 L HN 0.424 nan 8.230 nan 0.000 0.432 211 R N -1.198 119.369 120.500 0.112 0.000 2.091 211 R HA -0.198 4.142 4.340 -0.000 0.000 0.238 211 R C 1.200 177.527 176.300 0.045 0.000 1.136 211 R CA 0.674 56.795 56.100 0.034 0.000 0.959 211 R CB -0.902 29.378 30.300 -0.033 0.000 0.856 211 R HN 0.295 nan 8.270 nan 0.000 0.437 212 W N 2.739 124.053 121.300 0.023 0.000 2.170 212 W HA 0.167 4.827 4.660 -0.000 0.000 0.336 212 W C 0.512 177.082 176.519 0.086 0.000 1.283 212 W CA 0.413 57.793 57.345 0.060 0.000 1.224 212 W CB 0.431 29.991 29.460 0.168 0.000 1.132 212 W HN 0.428 nan 8.180 nan 0.000 0.571 213 G N 5.948 114.938 108.800 0.318 0.000 2.113 213 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.259 213 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.259 213 G C 0.744 175.802 174.900 0.264 0.000 0.734 213 G CA 0.530 45.818 45.100 0.314 0.000 0.919 213 G HN 0.742 nan 8.290 nan 0.000 0.431 214 L N -1.229 120.103 121.223 0.183 0.000 4.061 214 L HA -0.188 4.152 4.340 -0.000 0.000 0.466 214 L C 0.914 177.885 176.870 0.169 0.000 1.140 214 L CA 0.894 55.826 54.840 0.152 0.000 0.764 214 L CB -1.881 40.248 42.059 0.118 0.000 1.688 214 L HN 0.341 nan 8.230 nan 0.000 0.855 215 T N 0.138 114.810 114.554 0.196 0.000 2.738 215 T HA 0.336 4.686 4.350 -0.000 0.000 0.294 215 T C 0.771 175.537 174.700 0.109 0.000 0.914 215 T CA 0.041 62.227 62.100 0.143 0.000 1.052 215 T CB 0.317 69.272 68.868 0.145 0.000 0.897 215 T HN 0.395 nan 8.240 nan 0.000 0.522 216 T N 3.222 117.826 114.554 0.084 0.000 2.756 216 T HA 0.551 4.901 4.350 -0.000 0.000 0.290 216 T C -2.438 172.284 174.700 0.037 0.000 0.985 216 T CA -1.819 60.322 62.100 0.068 0.000 0.955 216 T CB 1.379 70.294 68.868 0.078 0.000 0.930 216 T HN 0.254 nan 8.240 nan 0.000 0.451 217 P HA 0.482 nan 4.420 nan 0.000 0.281 217 P C -0.465 176.839 177.300 0.008 0.000 1.281 217 P CA -0.486 62.616 63.100 0.004 0.000 0.811 217 P CB 1.031 32.730 31.700 -0.001 0.000 1.154 218 D N -0.133 120.263 120.400 -0.006 0.000 2.346 218 D HA 0.206 4.845 4.640 -0.000 0.000 0.249 218 D C -0.244 176.062 176.300 0.011 0.000 1.308 218 D CA 0.698 54.698 54.000 0.000 0.000 0.987 218 D CB 0.195 40.984 40.800 -0.018 0.000 1.114 218 D HN 0.155 nan 8.370 nan 0.000 0.529 219 K N 0.459 120.869 120.400 0.017 0.000 2.950 219 K HA 0.200 4.520 4.320 -0.000 0.000 0.199 219 K C -1.208 175.419 176.600 0.045 0.000 1.144 219 K CA -0.669 55.630 56.287 0.021 0.000 0.983 219 K CB 1.107 33.607 32.500 -0.001 0.000 1.187 219 K HN 0.044 nan 8.250 nan 0.000 0.595 220 K N 1.581 122.034 120.400 0.089 0.000 2.473 220 K HA -0.104 4.216 4.320 -0.000 0.000 0.277 220 K C 0.216 176.953 176.600 0.228 0.000 1.052 220 K CA 0.335 56.737 56.287 0.191 0.000 1.114 220 K CB -0.213 32.465 32.500 0.298 0.000 0.869 220 K HN 0.567 nan 8.250 nan 0.000 0.481 221 H N 1.812 120.959 119.070 0.129 0.000 2.913 221 H HA -0.025 4.531 4.556 -0.000 0.000 0.365 221 H C -0.256 175.082 175.328 0.017 0.000 1.155 221 H CA 0.734 56.814 56.048 0.052 0.000 1.417 221 H CB 0.636 30.434 29.762 0.061 0.000 1.386 221 H HN 0.402 nan 8.280 nan 0.000 0.614 222 Q N 2.231 122.083 119.800 0.088 0.000 2.284 222 Q HA 0.343 4.683 4.340 -0.000 0.000 0.269 222 Q C -1.086 174.867 176.000 -0.078 0.000 1.026 222 Q CA -0.777 54.755 55.803 -0.452 0.000 0.831 222 Q CB 2.577 30.489 28.738 -1.377 0.000 1.322 222 Q HN 0.536 nan 8.270 nan 0.000 0.419 223 K N 0.397 120.964 120.400 0.278 0.000 2.137 223 K HA 0.337 4.657 4.320 -0.000 0.000 0.251 223 K C 0.067 176.969 176.600 0.503 0.000 1.048 223 K CA -0.382 56.095 56.287 0.317 0.000 0.873 223 K CB 1.453 34.069 32.500 0.193 0.000 1.442 223 K HN 0.476 nan 8.250 nan 0.000 0.467 224 E N 0.257 120.592 120.200 0.226 0.000 2.162 224 E HA 0.122 4.472 4.350 -0.000 0.000 0.193 224 E C -1.565 174.609 176.600 -0.710 0.000 0.953 224 E CA 0.205 56.660 56.400 0.092 0.000 0.849 224 E CB -0.362 29.446 29.700 0.179 0.000 0.810 224 E HN 0.294 nan 8.360 nan 0.000 0.470 225 P HA -0.028 nan 4.420 nan 0.000 0.202 225 P C -1.889 175.004 177.300 -0.679 0.000 1.027 225 P CA 0.917 63.732 63.100 -0.475 0.000 0.791 225 P CB -1.518 30.057 31.700 -0.207 0.000 0.612 226 P HA 0.189 nan 4.420 nan 0.000 0.225 226 P C -0.464 176.757 177.300 -0.131 0.000 1.830 226 P CA -0.664 62.289 63.100 -0.246 0.000 1.051 226 P CB -1.322 30.326 31.700 -0.086 0.000 1.929 227 F N 1.289 121.224 119.950 -0.024 0.000 2.047 227 F HA -0.166 4.361 4.527 -0.000 0.000 0.258 227 F C 1.851 177.462 175.800 -0.315 0.000 1.157 227 F CA -0.176 57.725 58.000 -0.164 0.000 0.697 227 F CB -0.712 38.104 39.000 -0.306 0.000 0.813 227 F HN 0.181 nan 8.300 nan 0.000 0.495 228 L N 4.326 125.546 121.223 -0.005 0.000 2.072 228 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 228 L C 2.432 179.051 176.870 -0.419 0.000 1.079 228 L CA 1.235 56.056 54.840 -0.031 0.000 0.752 228 L CB -0.547 41.633 42.059 0.201 0.000 0.906 228 L HN 0.728 nan 8.230 nan 0.000 0.436 229 W N -2.285 118.554 121.300 -0.769 0.000 2.364 229 W HA -0.234 4.426 4.660 -0.000 0.000 0.281 229 W C 1.781 177.885 176.519 -0.693 0.000 1.219 229 W CA 0.519 56.893 57.345 -1.619 0.000 1.220 229 W CB -1.132 27.826 29.460 -0.835 0.000 1.127 229 W HN 0.163 nan 8.180 nan 0.000 0.556 230 M N 1.543 120.322 119.600 -1.368 0.000 2.279 230 M HA -0.033 4.446 4.480 -0.000 0.000 0.264 230 M C 2.215 178.280 176.300 -0.391 0.000 1.062 230 M CA 1.855 56.520 55.300 -1.058 0.000 1.099 230 M CB -1.579 30.394 32.600 -1.045 0.000 1.394 230 M HN 0.236 nan 8.290 nan 0.000 0.426 231 G N -2.445 106.200 108.800 -0.259 0.000 2.796 231 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.210 231 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.210 231 G C 1.008 176.020 174.900 0.186 0.000 1.146 231 G CA -0.184 44.928 45.100 0.019 0.000 0.779 231 G HN 0.260 nan 8.290 nan 0.000 0.535 232 Y N 2.203 122.530 120.300 0.046 0.000 2.215 232 Y HA -0.136 4.414 4.550 -0.000 0.000 0.282 232 Y C 1.438 177.340 175.900 0.003 0.000 1.207 232 Y CA 0.098 58.233 58.100 0.059 0.000 1.196 232 Y CB -0.758 37.772 38.460 0.117 0.000 0.969 232 Y HN 0.255 nan 8.280 nan 0.000 0.528 233 E N 0.677 120.938 120.200 0.103 0.000 2.459 233 E HA 0.051 4.400 4.350 -0.000 0.000 0.264 233 E C -0.392 176.000 176.600 -0.348 0.000 1.055 233 E CA -0.133 56.168 56.400 -0.166 0.000 0.957 233 E CB 0.765 30.288 29.700 -0.294 0.000 0.952 233 E HN 0.097 nan 8.360 nan 0.000 0.448 234 L N 3.515 124.493 121.223 -0.409 0.000 2.388 234 L HA 0.204 4.544 4.340 -0.000 0.000 0.267 234 L C -1.434 175.209 176.870 -0.379 0.000 0.995 234 L CA -0.667 54.014 54.840 -0.265 0.000 0.864 234 L CB 0.424 42.479 42.059 -0.008 0.000 1.216 234 L HN 0.438 nan 8.230 nan 0.000 0.430 235 H N 4.646 123.624 119.070 -0.154 0.000 2.725 235 H HA 0.497 5.053 4.556 -0.000 0.000 0.283 235 H C -2.330 172.692 175.328 -0.510 0.000 1.110 235 H CA -2.904 52.980 56.048 -0.274 0.000 1.289 235 H CB 0.216 29.873 29.762 -0.175 0.000 1.400 235 H HN 0.363 nan 8.280 nan 0.000 0.493 236 P HA -0.164 nan 4.420 nan 0.000 0.212 236 P C 0.596 177.313 177.300 -0.973 0.000 1.180 236 P CA 0.843 62.849 63.100 -1.823 0.000 0.906 236 P CB 0.533 31.374 31.700 -1.432 0.000 0.782 237 D N 0.431 120.550 120.400 -0.468 0.000 5.512 237 D HA -0.232 4.408 4.640 -0.000 0.000 0.218 237 D C 1.229 177.481 176.300 -0.080 0.000 1.637 237 D CA 1.774 55.654 54.000 -0.200 0.000 0.824 237 D CB -0.836 39.883 40.800 -0.135 0.000 0.855 237 D HN 0.251 nan 8.370 nan 0.000 0.741 238 K N -0.177 120.183 120.400 -0.068 0.000 2.737 238 K HA 0.012 4.332 4.320 -0.000 0.000 0.251 238 K C -0.905 175.899 176.600 0.339 0.000 1.280 238 K CA -0.162 56.176 56.287 0.084 0.000 1.219 238 K CB -0.273 32.257 32.500 0.049 0.000 1.587 238 K HN 0.123 nan 8.250 nan 0.000 0.279 239 W N 1.338 122.656 121.300 0.029 0.000 2.423 239 W HA 0.290 4.949 4.660 -0.000 0.000 0.286 239 W C 0.091 176.641 176.519 0.051 0.000 1.001 239 W CA -1.155 56.220 57.345 0.050 0.000 1.643 239 W CB 0.516 29.996 29.460 0.034 0.000 1.593 239 W HN 0.248 nan 8.180 nan 0.000 0.403 240 T N -0.178 114.511 114.554 0.225 0.000 2.918 240 T HA 0.697 5.047 4.350 -0.000 0.000 0.283 240 T C 0.297 175.052 174.700 0.092 0.000 1.001 240 T CA -0.537 61.647 62.100 0.139 0.000 1.041 240 T CB 0.726 69.659 68.868 0.109 0.000 1.028 240 T HN 0.322 nan 8.240 nan 0.000 0.511 241 V N 0.971 120.926 119.914 0.068 0.000 2.775 241 V HA 0.645 4.764 4.120 -0.000 0.000 0.299 241 V C 1.127 177.220 176.094 -0.003 0.000 1.062 241 V CA -0.141 62.170 62.300 0.019 0.000 1.063 241 V CB -0.565 31.276 31.823 0.030 0.000 0.994 241 V HN 1.273 nan 8.190 nan 0.000 0.483 242 Q N 3.339 123.093 119.800 -0.077 0.000 2.574 242 Q HA 0.392 4.732 4.340 -0.000 0.000 0.236 242 Q C -0.762 175.254 176.000 0.027 0.000 1.343 242 Q CA -0.301 55.465 55.803 -0.062 0.000 0.870 242 Q CB -2.133 26.504 28.738 -0.168 0.000 1.655 242 Q HN 1.362 nan 8.270 nan 0.000 0.544 243 P HA 0.666 nan 4.420 nan 0.000 0.237 243 P C -0.250 177.144 177.300 0.158 0.000 1.788 243 P CA 0.934 64.102 63.100 0.114 0.000 1.061 243 P CB -0.714 31.044 31.700 0.098 0.000 1.967 244 I N 0.031 120.742 120.570 0.234 0.000 2.495 244 I HA 0.805 4.975 4.170 -0.000 0.000 0.277 244 I C -0.215 176.154 176.117 0.421 0.000 1.045 244 I CA -1.209 60.313 61.300 0.371 0.000 1.135 244 I CB 0.884 39.304 38.000 0.699 0.000 1.241 244 I HN 0.499 nan 8.210 nan 0.000 0.469 245 V N 3.574 123.620 119.914 0.220 0.000 2.770 245 V HA 0.910 5.030 4.120 -0.000 0.000 0.280 245 V C -0.626 175.460 176.094 -0.012 0.000 1.189 245 V CA 0.091 62.505 62.300 0.190 0.000 0.932 245 V CB 0.496 32.571 31.823 0.421 0.000 1.065 245 V HN 2.633 nan 8.190 nan 0.000 0.462 246 L N 2.517 123.666 121.223 -0.123 0.000 2.630 246 L HA 1.222 5.561 4.340 -0.000 0.000 0.249 246 L C -1.655 175.124 176.870 -0.152 0.000 1.130 246 L CA -0.441 54.320 54.840 -0.132 0.000 0.987 246 L CB 0.731 42.714 42.059 -0.128 0.000 1.575 246 L HN 2.463 nan 8.230 nan 0.000 0.386 247 P HA 0.829 nan 4.420 nan 0.000 0.436 247 P C -1.338 175.910 177.300 -0.086 0.000 1.274 247 P CA 1.187 64.218 63.100 -0.114 0.000 1.528 247 P CB 0.788 32.423 31.700 -0.109 0.000 3.675 248 E N -0.732 119.422 120.200 -0.076 0.000 2.952 248 E HA 0.598 4.948 4.350 -0.000 0.000 0.347 248 E C -0.092 176.476 176.600 -0.054 0.000 1.103 248 E CA 0.747 57.111 56.400 -0.060 0.000 0.910 248 E CB -0.233 29.434 29.700 -0.055 0.000 1.428 248 E HN 1.394 nan 8.360 nan 0.000 0.389 249 K N 0.243 120.612 120.400 -0.053 0.000 2.228 249 K HA 0.556 4.875 4.320 -0.000 0.000 0.284 249 K C 0.807 177.385 176.600 -0.038 0.000 1.088 249 K CA 0.387 56.646 56.287 -0.046 0.000 0.941 249 K CB -1.056 31.416 32.500 -0.047 0.000 1.158 249 K HN 0.900 nan 8.250 nan 0.000 0.438 250 D N 0.910 121.289 120.400 -0.035 0.000 2.371 250 D HA 0.363 5.003 4.640 -0.000 0.000 0.234 250 D C 0.763 177.048 176.300 -0.026 0.000 1.049 250 D CA 1.033 55.016 54.000 -0.029 0.000 0.907 250 D CB -0.323 40.460 40.800 -0.027 0.000 0.891 250 D HN 1.302 nan 8.370 nan 0.000 0.531 251 S N -2.045 113.638 115.700 -0.028 0.000 2.908 251 S HA 0.441 4.911 4.470 -0.000 0.000 0.140 251 S C -0.080 174.503 174.600 -0.027 0.000 0.890 251 S CA -0.045 58.140 58.200 -0.025 0.000 0.995 251 S CB -1.388 61.798 63.200 -0.023 0.000 1.660 251 S HN 1.329 nan 8.310 nan 0.000 0.507 252 W N 2.188 123.470 121.300 -0.029 0.000 2.264 252 W HA 0.587 5.247 4.660 -0.000 0.000 0.331 252 W C 0.641 177.143 176.519 -0.028 0.000 1.364 252 W CA 0.195 57.522 57.345 -0.031 0.000 1.253 252 W CB -0.587 28.852 29.460 -0.034 0.000 1.215 252 W HN 1.287 nan 8.180 nan 0.000 0.561 253 T N 0.236 114.773 114.554 -0.028 0.000 2.897 253 T HA 0.330 4.679 4.350 -0.000 0.000 0.278 253 T C 1.199 175.885 174.700 -0.024 0.000 0.981 253 T CA 0.317 62.402 62.100 -0.024 0.000 0.973 253 T CB 0.834 69.688 68.868 -0.024 0.000 1.092 253 T HN 1.007 nan 8.240 nan 0.000 0.543 254 V N 1.530 121.432 119.914 -0.021 0.000 2.282 254 V HA -0.211 3.908 4.120 -0.000 0.000 0.249 254 V C 2.728 178.809 176.094 -0.022 0.000 1.057 254 V CA 2.524 64.812 62.300 -0.020 0.000 1.032 254 V CB -1.487 30.326 31.823 -0.018 0.000 0.645 254 V HN 0.988 nan 8.190 nan 0.000 0.447 255 N N -0.036 118.650 118.700 -0.023 0.000 2.028 255 N HA -0.220 4.520 4.740 -0.000 0.000 0.194 255 N C 1.596 177.089 175.510 -0.028 0.000 1.050 255 N CA 1.682 54.717 53.050 -0.024 0.000 0.848 255 N CB -0.125 38.347 38.487 -0.024 0.000 1.038 255 N HN 0.485 nan 8.380 nan 0.000 0.423 256 D N 0.825 121.207 120.400 -0.031 0.000 2.204 256 D HA -0.243 4.397 4.640 -0.000 0.000 0.189 256 D C 1.927 178.204 176.300 -0.038 0.000 1.006 256 D CA 2.060 56.038 54.000 -0.037 0.000 0.855 256 D CB -0.478 40.299 40.800 -0.038 0.000 0.946 256 D HN 0.603 nan 8.370 nan 0.000 0.448 257 I N -1.372 119.177 120.570 -0.034 0.000 2.163 257 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 257 I C 2.397 178.495 176.117 -0.031 0.000 1.081 257 I CA 1.291 62.570 61.300 -0.034 0.000 1.353 257 I CB -0.615 37.367 38.000 -0.029 0.000 1.054 257 I HN -0.031 nan 8.210 nan 0.000 0.407 258 Q N 1.769 121.553 119.800 -0.027 0.000 1.956 258 Q HA -0.311 4.029 4.340 -0.000 0.000 0.208 258 Q C 2.396 178.380 176.000 -0.025 0.000 0.998 258 Q CA 2.805 58.594 55.803 -0.023 0.000 0.855 258 Q CB -0.239 28.487 28.738 -0.021 0.000 0.928 258 Q HN 0.515 nan 8.270 nan 0.000 0.418 259 K N 0.037 120.420 120.400 -0.028 0.000 2.015 259 K HA -0.271 4.049 4.320 -0.000 0.000 0.220 259 K C 2.192 178.773 176.600 -0.033 0.000 1.055 259 K CA 2.027 58.296 56.287 -0.030 0.000 0.951 259 K CB -0.656 31.824 32.500 -0.033 0.000 0.725 259 K HN 0.404 nan 8.250 nan 0.000 0.449 260 L N 0.796 121.995 121.223 -0.040 0.000 2.021 260 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 260 L C 2.302 179.147 176.870 -0.042 0.000 1.074 260 L CA 1.692 56.503 54.840 -0.049 0.000 0.760 260 L CB -0.364 41.660 42.059 -0.058 0.000 0.889 260 L HN 0.228 nan 8.230 nan 0.000 0.433 261 V N -0.027 119.867 119.914 -0.033 0.000 2.759 261 V HA -0.119 4.000 4.120 -0.000 0.000 0.256 261 V C 2.273 178.363 176.094 -0.008 0.000 1.080 261 V CA 1.724 64.010 62.300 -0.024 0.000 1.101 261 V CB -0.462 31.349 31.823 -0.021 0.000 0.698 261 V HN 0.664 nan 8.190 nan 0.000 0.477 262 G N -0.626 108.169 108.800 -0.008 0.000 2.421 262 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 262 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 262 G C 1.561 176.476 174.900 0.026 0.000 1.143 262 G CA 0.924 46.026 45.100 0.004 0.000 0.784 262 G HN 0.545 nan 8.290 nan 0.000 0.541 263 K N -0.233 120.173 120.400 0.010 0.000 1.980 263 K HA 0.091 4.411 4.320 -0.000 0.000 0.208 263 K C 2.307 178.941 176.600 0.057 0.000 1.043 263 K CA 0.489 56.795 56.287 0.032 0.000 0.938 263 K CB -0.346 32.143 32.500 -0.019 0.000 0.724 263 K HN 0.088 nan 8.250 nan 0.000 0.438 264 L N 2.329 123.542 121.223 -0.018 0.000 2.137 264 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 264 L C 2.078 178.956 176.870 0.015 0.000 1.085 264 L CA 1.921 56.733 54.840 -0.046 0.000 0.760 264 L CB -1.534 40.489 42.059 -0.059 0.000 0.893 264 L HN 0.442 nan 8.230 nan 0.000 0.434 265 N N -0.917 117.818 118.700 0.057 0.000 2.043 265 N HA -0.285 4.454 4.740 -0.000 0.000 0.193 265 N C 1.792 177.384 175.510 0.137 0.000 1.037 265 N CA 1.898 54.994 53.050 0.078 0.000 0.851 265 N CB -0.478 38.057 38.487 0.080 0.000 1.027 265 N HN 0.308 nan 8.380 nan 0.000 0.422 266 W N 1.187 122.485 121.300 -0.004 0.000 2.342 266 W HA 0.008 4.668 4.660 -0.000 0.000 0.297 266 W C 2.315 178.885 176.519 0.085 0.000 1.213 266 W CA 1.992 59.359 57.345 0.035 0.000 1.251 266 W CB -0.754 28.757 29.460 0.084 0.000 1.136 266 W HN 0.248 nan 8.180 nan 0.000 0.526 267 A N -0.234 122.690 122.820 0.173 0.000 1.972 267 A HA -0.164 4.155 4.320 -0.000 0.000 0.219 267 A C 2.217 179.842 177.584 0.068 0.000 1.169 267 A CA 2.491 54.578 52.037 0.082 0.000 0.635 267 A CB -1.541 17.390 19.000 -0.114 0.000 0.810 267 A HN 0.369 nan 8.150 nan 0.000 0.446 268 S N -0.390 115.321 115.700 0.019 0.000 2.440 268 S HA -0.252 4.218 4.470 -0.000 0.000 0.238 268 S C 1.916 176.498 174.600 -0.030 0.000 1.010 268 S CA 1.644 59.850 58.200 0.011 0.000 0.972 268 S CB -0.410 62.783 63.200 -0.011 0.000 0.774 268 S HN 0.745 nan 8.310 nan 0.000 0.501 269 Q N -0.308 119.419 119.800 -0.120 0.000 2.172 269 Q HA 0.109 4.449 4.340 -0.000 0.000 0.200 269 Q C 1.674 177.606 176.000 -0.114 0.000 0.964 269 Q CA 1.132 56.797 55.803 -0.230 0.000 0.855 269 Q CB -0.116 28.288 28.738 -0.557 0.000 0.918 269 Q HN 0.801 nan 8.270 nan 0.000 0.444 270 I N -1.267 119.316 120.570 0.020 0.000 2.594 270 I HA -0.050 4.120 4.170 -0.000 0.000 0.237 270 I C 0.140 176.276 176.117 0.031 0.000 1.071 270 I CA 0.084 61.419 61.300 0.057 0.000 1.427 270 I CB -0.063 38.077 38.000 0.234 0.000 1.218 270 I HN -0.023 nan 8.210 nan 0.000 0.444 271 Y N 2.439 122.737 120.300 -0.004 0.000 2.304 271 Y HA 0.176 4.726 4.550 -0.000 0.000 0.327 271 Y C -1.466 174.424 175.900 -0.016 0.000 1.209 271 Y CA -2.728 55.375 58.100 0.006 0.000 1.299 271 Y CB -0.550 37.934 38.460 0.040 0.000 1.249 271 Y HN 0.006 nan 8.280 nan 0.000 0.519 272 P HA 0.040 nan 4.420 nan 0.000 0.216 272 P C 0.766 178.098 177.300 0.054 0.000 1.151 272 P CA 0.855 63.986 63.100 0.052 0.000 0.863 272 P CB 0.290 32.001 31.700 0.019 0.000 0.790 273 G N 2.063 110.905 108.800 0.070 0.000 3.090 273 G HA2 0.300 4.260 3.960 -0.000 0.000 0.259 273 G HA3 0.300 4.260 3.960 -0.000 0.000 0.259 273 G C 0.141 175.065 174.900 0.040 0.000 0.797 273 G CA -0.045 45.084 45.100 0.049 0.000 2.032 273 G HN 0.115 nan 8.290 nan 0.000 0.614 274 I N 0.565 121.152 120.570 0.028 0.000 2.474 274 I HA 0.630 4.800 4.170 -0.000 0.000 0.294 274 I C 0.164 176.277 176.117 -0.005 0.000 1.005 274 I CA -1.082 60.222 61.300 0.006 0.000 1.113 274 I CB 1.462 39.469 38.000 0.011 0.000 1.289 274 I HN 0.213 nan 8.210 nan 0.000 0.436 275 K N 4.464 124.854 120.400 -0.016 0.000 2.764 275 K HA 0.692 5.012 4.320 -0.000 0.000 0.239 275 K C 0.136 176.724 176.600 -0.021 0.000 1.048 275 K CA 0.173 56.451 56.287 -0.015 0.000 1.057 275 K CB 0.519 33.011 32.500 -0.013 0.000 1.251 275 K HN 0.581 nan 8.250 nan 0.000 0.524 276 V N 0.984 120.887 119.914 -0.018 0.000 2.788 276 V HA 0.052 4.172 4.120 -0.000 0.000 0.251 276 V C 2.484 178.569 176.094 -0.016 0.000 1.068 276 V CA 2.436 64.725 62.300 -0.018 0.000 1.090 276 V CB -0.825 30.992 31.823 -0.011 0.000 0.710 276 V HN 0.921 nan 8.190 nan 0.000 0.467 277 R N -0.302 120.191 120.500 -0.013 0.000 2.096 277 R HA -0.231 4.108 4.340 -0.000 0.000 0.240 277 R C 2.375 178.667 176.300 -0.013 0.000 1.139 277 R CA 3.428 59.520 56.100 -0.012 0.000 0.952 277 R CB -1.748 28.546 30.300 -0.011 0.000 0.854 277 R HN 1.078 nan 8.270 nan 0.000 0.436 278 Q N 0.972 120.763 119.800 -0.015 0.000 2.112 278 Q HA 0.011 4.351 4.340 -0.000 0.000 0.206 278 Q C 2.474 178.464 176.000 -0.017 0.000 0.987 278 Q CA 1.966 57.760 55.803 -0.015 0.000 0.858 278 Q CB -0.734 27.994 28.738 -0.016 0.000 0.905 278 Q HN 0.800 nan 8.270 nan 0.000 0.420 279 L N -0.161 121.051 121.223 -0.019 0.000 2.209 279 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 279 L C 2.713 179.572 176.870 -0.018 0.000 1.094 279 L CA 1.041 55.869 54.840 -0.021 0.000 0.790 279 L CB -0.369 41.675 42.059 -0.026 0.000 0.932 279 L HN 0.278 nan 8.230 nan 0.000 0.447 280 S N 0.632 116.323 115.700 -0.016 0.000 2.402 280 S HA -0.241 4.229 4.470 -0.000 0.000 0.233 280 S C 2.459 177.051 174.600 -0.013 0.000 1.030 280 S CA 1.985 60.177 58.200 -0.014 0.000 1.003 280 S CB -0.432 62.761 63.200 -0.011 0.000 0.813 280 S HN 0.588 nan 8.310 nan 0.000 0.477 281 K N 1.271 121.664 120.400 -0.013 0.000 2.007 281 K HA 0.268 4.588 4.320 -0.000 0.000 0.206 281 K C 2.461 179.053 176.600 -0.013 0.000 1.047 281 K CA 1.419 57.699 56.287 -0.012 0.000 0.937 281 K CB -1.929 30.564 32.500 -0.012 0.000 0.718 281 K HN 0.438 nan 8.250 nan 0.000 0.438 282 L N -0.061 121.154 121.223 -0.014 0.000 2.263 282 L HA 0.225 4.564 4.340 -0.000 0.000 0.216 282 L C 2.657 179.519 176.870 -0.015 0.000 1.111 282 L CA 2.492 57.323 54.840 -0.015 0.000 0.773 282 L CB -1.250 40.799 42.059 -0.017 0.000 0.906 282 L HN 0.546 nan 8.230 nan 0.000 0.439 283 L N -0.167 121.047 121.223 -0.015 0.000 2.513 283 L HA 0.453 4.793 4.340 -0.000 0.000 0.222 283 L C 1.944 178.806 176.870 -0.012 0.000 1.096 283 L CA 0.948 55.779 54.840 -0.014 0.000 0.857 283 L CB -0.694 41.356 42.059 -0.015 0.000 1.026 283 L HN 0.496 nan 8.230 nan 0.000 0.469 284 R N 1.014 121.507 120.500 -0.011 0.000 2.486 284 R HA 0.445 4.785 4.340 -0.000 0.000 0.303 284 R C 0.785 177.079 176.300 -0.009 0.000 0.958 284 R CA 0.445 56.539 56.100 -0.010 0.000 1.077 284 R CB -2.037 28.257 30.300 -0.009 0.000 0.921 284 R HN 1.084 nan 8.270 nan 0.000 0.406 285 G N 1.630 110.425 108.800 -0.009 0.000 3.444 285 G HA2 0.002 3.962 3.960 -0.000 0.000 0.685 285 G HA3 0.002 3.962 3.960 -0.000 0.000 0.685 285 G C 0.309 175.204 174.900 -0.009 0.000 1.145 285 G CA -0.250 44.845 45.100 -0.008 0.000 0.973 285 G HN 1.364 nan 8.290 nan 0.000 0.525 286 T N 2.094 116.643 114.554 -0.008 0.000 2.771 286 T HA -0.039 4.311 4.350 -0.000 0.000 0.270 286 T C 1.173 175.867 174.700 -0.009 0.000 0.892 286 T CA 1.620 63.715 62.100 -0.008 0.000 3.742 286 T CB -0.424 68.439 68.868 -0.007 0.000 0.673 286 T HN 0.749 nan 8.240 nan 0.000 0.250 287 K N 1.004 121.398 120.400 -0.010 0.000 2.120 287 K HA 0.501 4.820 4.320 -0.000 0.000 0.245 287 K C 0.255 176.849 176.600 -0.011 0.000 1.024 287 K CA -0.540 55.741 56.287 -0.010 0.000 0.906 287 K CB 0.429 32.922 32.500 -0.011 0.000 1.051 287 K HN 0.253 nan 8.250 nan 0.000 0.491 288 A N 3.860 126.674 122.820 -0.011 0.000 2.343 288 A HA 0.192 4.512 4.320 -0.000 0.000 0.305 288 A C 0.814 178.391 177.584 -0.013 0.000 1.308 288 A CA -0.507 51.523 52.037 -0.011 0.000 0.949 288 A CB -0.310 18.683 19.000 -0.011 0.000 1.148 288 A HN 0.805 nan 8.150 nan 0.000 0.545 289 L N 3.221 124.436 121.223 -0.013 0.000 1.989 289 L HA -0.023 4.317 4.340 -0.000 0.000 0.211 289 L C 1.104 177.965 176.870 -0.016 0.000 1.071 289 L CA 1.902 56.733 54.840 -0.015 0.000 0.749 289 L CB -1.793 40.256 42.059 -0.016 0.000 0.890 289 L HN 0.402 nan 8.230 nan 0.000 0.431 290 T N 1.192 115.737 114.554 -0.015 0.000 2.800 290 T HA 0.257 4.607 4.350 -0.000 0.000 0.283 290 T C 1.179 175.870 174.700 -0.014 0.000 0.999 290 T CA 1.428 63.520 62.100 -0.014 0.000 1.176 290 T CB -0.183 68.677 68.868 -0.013 0.000 0.973 290 T HN 0.816 nan 8.240 nan 0.000 0.519 291 E N -0.321 119.870 120.200 -0.015 0.000 4.570 291 E HA -0.282 4.068 4.350 -0.000 0.000 0.259 291 E C 0.836 177.427 176.600 -0.015 0.000 0.782 291 E CA 1.554 57.945 56.400 -0.015 0.000 1.422 291 E CB -2.369 27.323 29.700 -0.013 0.000 1.734 291 E HN 1.692 nan 8.360 nan 0.000 0.390 292 V N -0.014 119.891 119.914 -0.015 0.000 2.475 292 V HA 0.587 4.707 4.120 -0.000 0.000 0.292 292 V C 1.443 177.528 176.094 -0.016 0.000 1.003 292 V CA 1.592 63.883 62.300 -0.015 0.000 1.120 292 V CB -0.104 31.710 31.823 -0.014 0.000 0.937 292 V HN 1.866 nan 8.190 nan 0.000 0.476 293 I N 4.996 125.557 120.570 -0.016 0.000 2.682 293 I HA 0.569 4.739 4.170 -0.000 0.000 0.302 293 I C -1.283 174.824 176.117 -0.017 0.000 1.180 293 I CA -1.869 59.420 61.300 -0.018 0.000 1.146 293 I CB -0.075 37.915 38.000 -0.017 0.000 1.756 293 I HN 0.737 nan 8.210 nan 0.000 0.559 294 P HA 0.109 nan 4.420 nan 0.000 0.271 294 P C 0.272 177.561 177.300 -0.017 0.000 1.601 294 P CA -0.190 62.901 63.100 -0.016 0.000 0.856 294 P CB -0.527 31.163 31.700 -0.016 0.000 1.820 295 L N 1.102 122.314 121.223 -0.018 0.000 2.747 295 L HA -0.046 4.293 4.340 -0.000 0.000 0.286 295 L C -0.186 176.674 176.870 -0.017 0.000 1.216 295 L CA 1.549 56.379 54.840 -0.018 0.000 0.930 295 L CB -0.642 41.407 42.059 -0.017 0.000 1.216 295 L HN 0.043 nan 8.230 nan 0.000 0.486 296 T N 4.353 118.895 114.554 -0.019 0.000 2.930 296 T HA 0.480 4.830 4.350 -0.000 0.000 0.313 296 T C 0.739 175.428 174.700 -0.018 0.000 1.019 296 T CA 0.155 62.244 62.100 -0.017 0.000 1.004 296 T CB 1.364 70.222 68.868 -0.018 0.000 0.987 296 T HN 0.675 nan 8.240 nan 0.000 0.456 297 E N 1.212 121.402 120.200 -0.016 0.000 2.463 297 E HA 0.307 4.657 4.350 -0.000 0.000 0.193 297 E C 1.612 178.203 176.600 -0.015 0.000 1.041 297 E CA 0.726 57.116 56.400 -0.016 0.000 0.879 297 E CB -0.648 29.043 29.700 -0.015 0.000 0.997 297 E HN 0.834 nan 8.360 nan 0.000 0.478 298 E N 0.056 120.247 120.200 -0.015 0.000 2.051 298 E HA 0.332 4.682 4.350 -0.000 0.000 0.189 298 E C 2.378 178.969 176.600 -0.015 0.000 0.979 298 E CA 1.160 57.552 56.400 -0.013 0.000 0.803 298 E CB -0.600 29.093 29.700 -0.012 0.000 0.761 298 E HN 0.817 nan 8.360 nan 0.000 0.451 299 A N 0.504 123.314 122.820 -0.016 0.000 2.119 299 A HA 0.263 4.583 4.320 -0.000 0.000 0.217 299 A C 2.386 179.958 177.584 -0.020 0.000 1.153 299 A CA 1.768 53.794 52.037 -0.018 0.000 0.692 299 A CB -0.668 18.320 19.000 -0.020 0.000 0.799 299 A HN 0.660 nan 8.150 nan 0.000 0.458 300 E N -0.171 120.017 120.200 -0.020 0.000 2.233 300 E HA -0.215 4.134 4.350 -0.000 0.000 0.199 300 E C 1.828 178.416 176.600 -0.020 0.000 1.004 300 E CA 1.694 58.081 56.400 -0.021 0.000 0.819 300 E CB -0.891 28.797 29.700 -0.020 0.000 0.738 300 E HN 0.636 nan 8.360 nan 0.000 0.478 301 L N 0.365 121.578 121.223 -0.017 0.000 2.093 301 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 301 L C 1.701 178.561 176.870 -0.016 0.000 1.085 301 L CA 2.056 56.888 54.840 -0.014 0.000 0.755 301 L CB 0.167 42.219 42.059 -0.012 0.000 0.904 301 L HN 0.271 nan 8.230 nan 0.000 0.435 302 E N -1.050 119.139 120.200 -0.018 0.000 2.472 302 E HA 0.015 4.365 4.350 -0.000 0.000 0.196 302 E C 1.895 178.479 176.600 -0.026 0.000 1.033 302 E CA 0.208 56.597 56.400 -0.019 0.000 0.886 302 E CB 0.127 29.816 29.700 -0.017 0.000 0.944 302 E HN 0.354 nan 8.360 nan 0.000 0.492 303 L N 0.388 121.594 121.223 -0.029 0.000 2.249 303 L HA 0.184 4.524 4.340 -0.000 0.000 0.207 303 L C 1.869 178.715 176.870 -0.041 0.000 1.090 303 L CA 1.168 55.985 54.840 -0.039 0.000 0.802 303 L CB -0.169 41.867 42.059 -0.039 0.000 0.947 303 L HN 0.001 nan 8.230 nan 0.000 0.453 304 A N -1.033 121.768 122.820 -0.031 0.000 2.218 304 A HA 0.214 4.533 4.320 -0.000 0.000 0.209 304 A C 2.087 179.658 177.584 -0.022 0.000 1.168 304 A CA 0.929 52.949 52.037 -0.028 0.000 0.804 304 A CB -0.608 18.378 19.000 -0.022 0.000 0.834 304 A HN 0.439 nan 8.150 nan 0.000 0.482 305 E N 0.716 120.903 120.200 -0.021 0.000 2.076 305 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 305 E C 1.642 178.233 176.600 -0.015 0.000 0.979 305 E CA 1.262 57.654 56.400 -0.014 0.000 0.807 305 E CB -1.078 28.614 29.700 -0.012 0.000 0.761 305 E HN 0.839 nan 8.360 nan 0.000 0.454 306 N N -0.477 118.204 118.700 -0.031 0.000 2.223 306 N HA -0.129 4.611 4.740 -0.000 0.000 0.185 306 N C 2.151 177.631 175.510 -0.050 0.000 1.016 306 N CA 0.787 53.810 53.050 -0.045 0.000 0.863 306 N CB -0.073 38.369 38.487 -0.075 0.000 0.983 306 N HN 0.285 nan 8.380 nan 0.000 0.429 307 R N 0.706 121.178 120.500 -0.047 0.000 2.119 307 R HA -0.210 4.130 4.340 -0.000 0.000 0.246 307 R C 2.513 178.811 176.300 -0.004 0.000 1.146 307 R CA 1.855 57.932 56.100 -0.039 0.000 0.962 307 R CB -0.814 29.466 30.300 -0.033 0.000 0.863 307 R HN 0.461 nan 8.270 nan 0.000 0.442 308 E N 1.095 121.300 120.200 0.009 0.000 2.049 308 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 308 E C 2.310 178.947 176.600 0.063 0.000 1.007 308 E CA 1.928 58.346 56.400 0.031 0.000 0.809 308 E CB -1.342 28.374 29.700 0.026 0.000 0.749 308 E HN 0.443 nan 8.360 nan 0.000 0.450 309 I N 0.692 121.304 120.570 0.070 0.000 2.264 309 I HA 0.189 4.359 4.170 -0.000 0.000 0.248 309 I C 3.196 179.451 176.117 0.230 0.000 1.111 309 I CA 2.971 64.362 61.300 0.152 0.000 1.382 309 I CB -1.643 36.441 38.000 0.140 0.000 1.060 309 I HN 0.799 nan 8.210 nan 0.000 0.418 310 L N 0.104 121.363 121.223 0.060 0.000 2.240 310 L HA 0.281 4.621 4.340 -0.000 0.000 0.211 310 L C 2.856 179.822 176.870 0.159 0.000 1.106 310 L CA 2.225 57.078 54.840 0.023 0.000 0.793 310 L CB -2.228 39.754 42.059 -0.129 0.000 0.927 310 L HN 0.785 nan 8.230 nan 0.000 0.446 311 K N 0.271 120.740 120.400 0.115 0.000 2.439 311 K HA 0.395 4.715 4.320 -0.000 0.000 0.197 311 K C 1.199 177.871 176.600 0.120 0.000 1.041 311 K CA 1.556 57.906 56.287 0.104 0.000 0.970 311 K CB -1.001 31.537 32.500 0.064 0.000 0.773 311 K HN 1.059 nan 8.250 nan 0.000 0.479 312 E N -0.684 119.608 120.200 0.153 0.000 2.518 312 E HA 0.704 5.054 4.350 -0.000 0.000 0.241 312 E C -2.223 174.448 176.600 0.118 0.000 0.899 312 E CA -0.592 55.880 56.400 0.120 0.000 0.888 312 E CB -0.399 29.354 29.700 0.089 0.000 1.426 312 E HN 0.451 nan 8.360 nan 0.000 0.401 313 P HA 0.722 nan 4.420 nan 0.000 0.291 313 P C -0.031 177.254 177.300 -0.025 0.000 1.340 313 P CA 0.482 63.600 63.100 0.030 0.000 0.799 313 P CB -0.030 31.688 31.700 0.030 0.000 0.917 314 V N 1.827 121.679 119.914 -0.103 0.000 2.416 314 V HA 0.429 4.549 4.120 -0.000 0.000 0.267 314 V C 0.859 176.877 176.094 -0.128 0.000 1.007 314 V CA 0.707 62.866 62.300 -0.234 0.000 1.102 314 V CB -1.582 29.983 31.823 -0.430 0.000 1.035 314 V HN 0.998 nan 8.190 nan 0.000 0.473 315 H N 3.701 122.716 119.070 -0.092 0.000 3.086 315 H HA 0.562 5.118 4.556 -0.000 0.000 0.265 315 H C 1.210 176.504 175.328 -0.056 0.000 1.092 315 H CA 0.024 56.042 56.048 -0.049 0.000 1.487 315 H CB 0.860 30.603 29.762 -0.032 0.000 1.514 315 H HN 1.784 nan 8.280 nan 0.000 0.497 316 G N 0.966 109.748 108.800 -0.029 0.000 4.276 316 G HA2 0.041 4.000 3.960 -0.000 0.000 0.178 316 G HA3 0.041 4.000 3.960 -0.000 0.000 0.178 316 G C 0.182 175.106 174.900 0.040 0.000 0.785 316 G CA 0.178 45.263 45.100 -0.024 0.000 0.853 316 G HN 0.898 nan 8.290 nan 0.000 0.428 317 V N 1.935 121.884 119.914 0.058 0.000 2.536 317 V HA 0.050 4.170 4.120 -0.000 0.000 0.287 317 V C 0.016 176.237 176.094 0.212 0.000 0.979 317 V CA 0.878 63.247 62.300 0.115 0.000 1.161 317 V CB -0.522 31.367 31.823 0.110 0.000 0.915 317 V HN 0.387 nan 8.190 nan 0.000 0.467 318 Y N 7.000 127.323 120.300 0.038 0.000 2.470 318 Y HA 0.373 4.923 4.550 -0.000 0.000 0.352 318 Y C -0.067 175.852 175.900 0.033 0.000 0.967 318 Y CA -1.681 56.439 58.100 0.034 0.000 1.121 318 Y CB 0.074 38.531 38.460 -0.006 0.000 1.149 318 Y HN 0.676 nan 8.280 nan 0.000 0.641 319 Y N 2.327 122.589 120.300 -0.064 0.000 2.986 319 Y HA 0.183 4.733 4.550 -0.000 0.000 0.342 319 Y C -0.323 175.439 175.900 -0.230 0.000 1.275 319 Y CA 0.795 58.811 58.100 -0.139 0.000 1.527 319 Y CB 0.506 38.966 38.460 -0.000 0.000 1.296 319 Y HN 0.557 nan 8.280 nan 0.000 0.628 320 D N 7.114 126.730 120.400 -1.306 0.000 2.375 320 D HA 0.293 4.933 4.640 -0.000 0.000 0.241 320 D C -2.398 173.276 176.300 -1.043 0.000 1.361 320 D CA -2.078 51.306 54.000 -1.027 0.000 0.995 320 D CB 1.733 42.237 40.800 -0.493 0.000 1.312 320 D HN 0.240 nan 8.370 nan 0.000 0.576 321 P HA -0.145 nan 4.420 nan 0.000 0.218 321 P C 1.344 178.524 177.300 -0.200 0.000 1.148 321 P CA 1.071 63.965 63.100 -0.344 0.000 0.822 321 P CB 0.220 31.856 31.700 -0.107 0.000 0.784 322 S N -2.213 113.358 115.700 -0.215 0.000 2.507 322 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 322 S C 0.913 175.442 174.600 -0.118 0.000 0.988 322 S CA 0.702 58.826 58.200 -0.126 0.000 0.944 322 S CB -0.671 62.465 63.200 -0.107 0.000 0.762 322 S HN -0.058 nan 8.310 nan 0.000 0.526 323 K N 1.605 121.904 120.400 -0.168 0.000 2.281 323 K HA 0.479 4.799 4.320 -0.000 0.000 0.242 323 K C -0.869 175.654 176.600 -0.128 0.000 0.971 323 K CA -0.759 55.447 56.287 -0.135 0.000 0.834 323 K CB 0.872 33.285 32.500 -0.145 0.000 1.181 323 K HN 0.142 nan 8.250 nan 0.000 0.435 324 D N 0.670 121.002 120.400 -0.113 0.000 2.371 324 D HA 0.243 4.883 4.640 -0.000 0.000 0.242 324 D C -0.045 176.143 176.300 -0.187 0.000 1.218 324 D CA -0.243 53.686 54.000 -0.119 0.000 0.945 324 D CB 0.592 41.328 40.800 -0.106 0.000 1.137 324 D HN 0.061 nan 8.370 nan 0.000 0.464 325 L N 0.253 121.353 121.223 -0.204 0.000 2.330 325 L HA 0.550 4.890 4.340 -0.000 0.000 0.271 325 L C -0.368 176.258 176.870 -0.406 0.000 1.013 325 L CA -0.490 54.157 54.840 -0.322 0.000 0.816 325 L CB 1.451 43.337 42.059 -0.287 0.000 1.287 325 L HN 0.270 nan 8.230 nan 0.000 0.435 326 I N 0.746 120.951 120.570 -0.609 0.000 2.894 326 I HA 0.883 5.053 4.170 -0.000 0.000 0.302 326 I C -0.884 174.864 176.117 -0.616 0.000 1.188 326 I CA -0.990 59.907 61.300 -0.673 0.000 1.014 326 I CB 2.172 39.634 38.000 -0.896 0.000 1.242 326 I HN 0.576 nan 8.210 nan 0.000 0.430 327 A N 3.016 125.501 122.820 -0.558 0.000 2.459 327 A HA 0.689 5.009 4.320 -0.000 0.000 0.296 327 A C -1.206 176.228 177.584 -0.251 0.000 1.039 327 A CA -0.544 51.224 52.037 -0.448 0.000 0.698 327 A CB 1.710 20.220 19.000 -0.816 0.000 1.261 327 A HN 0.757 nan 8.150 nan 0.000 0.405 328 E N 1.069 121.233 120.200 -0.059 0.000 2.195 328 E HA 0.583 4.932 4.350 -0.000 0.000 0.271 328 E C -1.360 175.273 176.600 0.056 0.000 0.923 328 E CA -0.674 55.731 56.400 0.008 0.000 0.790 328 E CB 2.102 31.819 29.700 0.028 0.000 1.155 328 E HN 0.497 nan 8.360 nan 0.000 0.402 329 I N 2.168 122.791 120.570 0.088 0.000 2.530 329 I HA 0.209 4.379 4.170 -0.000 0.000 0.297 329 I C -0.660 175.537 176.117 0.134 0.000 1.011 329 I CA -0.493 60.900 61.300 0.155 0.000 1.107 329 I CB 1.852 39.969 38.000 0.195 0.000 1.285 329 I HN 0.365 nan 8.210 nan 0.000 0.436 330 Q N 3.550 123.430 119.800 0.134 0.000 2.323 330 Q HA 0.369 4.709 4.340 -0.000 0.000 0.271 330 Q C -0.067 175.932 176.000 -0.002 0.000 1.048 330 Q CA -0.708 55.117 55.803 0.038 0.000 0.792 330 Q CB 2.252 30.953 28.738 -0.062 0.000 1.280 330 Q HN 0.387 nan 8.270 nan 0.000 0.441 331 K N 1.699 122.022 120.400 -0.128 0.000 2.668 331 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 331 K C -0.334 175.933 176.600 -0.554 0.000 1.016 331 K CA 0.077 56.037 56.287 -0.544 0.000 1.131 331 K CB 0.404 32.581 32.500 -0.540 0.000 0.891 331 K HN 0.561 nan 8.250 nan 0.000 0.499 332 Q N 1.201 120.756 119.800 -0.409 0.000 2.608 332 Q HA -0.072 4.268 4.340 -0.000 0.000 0.301 332 Q C 0.268 176.022 176.000 -0.410 0.000 1.257 332 Q CA 1.266 56.815 55.803 -0.424 0.000 1.044 332 Q CB -0.718 27.640 28.738 -0.634 0.000 1.232 332 Q HN 0.623 nan 8.270 nan 0.000 0.448 333 G N 2.468 111.091 108.800 -0.294 0.000 2.728 333 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.686 333 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.686 333 G C -0.288 174.426 174.900 -0.309 0.000 1.337 333 G CA -0.401 44.573 45.100 -0.210 0.000 0.861 333 G HN 0.683 nan 8.290 nan 0.000 0.597 334 Q N 1.356 121.030 119.800 -0.209 0.000 2.349 334 Q HA 0.404 4.744 4.340 -0.000 0.000 0.287 334 Q C 1.397 177.305 176.000 -0.154 0.000 1.044 334 Q CA 0.697 56.386 55.803 -0.191 0.000 0.918 334 Q CB 0.898 29.574 28.738 -0.102 0.000 1.242 334 Q HN 2.689 nan 8.270 nan 0.000 0.405 335 G N 2.445 111.175 108.800 -0.117 0.000 5.259 335 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.288 335 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.288 335 G C -0.256 174.650 174.900 0.010 0.000 1.534 335 G CA 0.204 45.294 45.100 -0.017 0.000 1.031 335 G HN 0.747 nan 8.290 nan 0.000 0.724 336 Q N 0.058 119.812 119.800 -0.077 0.000 2.368 336 Q HA 0.540 4.880 4.340 -0.000 0.000 0.237 336 Q C -0.614 175.312 176.000 -0.124 0.000 0.987 336 Q CA 0.141 55.938 55.803 -0.010 0.000 0.896 336 Q CB 0.922 29.643 28.738 -0.028 0.000 1.241 336 Q HN 0.574 nan 8.270 nan 0.000 0.485 337 W N -0.546 120.683 121.300 -0.119 0.000 3.038 337 W HA 0.486 5.145 4.660 -0.000 0.000 0.347 337 W C -0.854 175.648 176.519 -0.029 0.000 1.219 337 W CA -0.661 56.640 57.345 -0.073 0.000 1.142 337 W CB 1.022 30.479 29.460 -0.005 0.000 1.484 337 W HN 0.624 nan 8.180 nan 0.000 0.586 338 T N -0.897 113.796 114.554 0.231 0.000 2.900 338 T HA 0.781 5.131 4.350 -0.000 0.000 0.295 338 T C -1.402 173.401 174.700 0.172 0.000 1.044 338 T CA -0.816 61.336 62.100 0.087 0.000 0.995 338 T CB 1.717 70.509 68.868 -0.128 0.000 1.072 338 T HN 0.469 nan 8.240 nan 0.000 0.473 339 Y N -0.101 120.215 120.300 0.027 0.000 2.477 339 Y HA 0.850 5.400 4.550 -0.000 0.000 0.347 339 Y C -1.148 174.737 175.900 -0.026 0.000 0.981 339 Y CA -1.326 56.778 58.100 0.007 0.000 1.033 339 Y CB 1.780 40.252 38.460 0.021 0.000 1.245 339 Y HN 0.590 nan 8.280 nan 0.000 0.455 340 Q N 3.564 123.398 119.800 0.057 0.000 2.309 340 Q HA 0.684 5.024 4.340 -0.000 0.000 0.273 340 Q C -1.584 174.452 176.000 0.060 0.000 1.040 340 Q CA -0.542 55.261 55.803 -0.000 0.000 0.834 340 Q CB 3.110 31.816 28.738 -0.054 0.000 1.345 340 Q HN 0.822 nan 8.270 nan 0.000 0.414 341 I N 2.749 123.351 120.570 0.053 0.000 2.545 341 I HA 0.771 4.941 4.170 -0.000 0.000 0.292 341 I C -0.909 175.208 176.117 -0.001 0.000 1.040 341 I CA -1.120 60.157 61.300 -0.038 0.000 1.068 341 I CB 1.357 39.257 38.000 -0.167 0.000 1.251 341 I HN 0.764 nan 8.210 nan 0.000 0.424 342 Y N 2.409 122.533 120.300 -0.293 0.000 2.895 342 Y HA 0.441 4.990 4.550 -0.000 0.000 0.339 342 Y C -0.608 175.146 175.900 -0.243 0.000 1.363 342 Y CA -0.829 57.111 58.100 -0.268 0.000 1.085 342 Y CB 0.954 39.293 38.460 -0.202 0.000 1.500 342 Y HN 0.459 nan 8.280 nan 0.000 0.442 343 Q N -0.270 119.412 119.800 -0.196 0.000 2.459 343 Q HA 0.275 4.615 4.340 -0.000 0.000 0.260 343 Q C -0.716 175.302 176.000 0.031 0.000 0.828 343 Q CA -0.042 55.619 55.803 -0.237 0.000 0.987 343 Q CB 1.578 30.216 28.738 -0.167 0.000 1.216 343 Q HN 0.641 nan 8.270 nan 0.000 0.558 344 E N 2.945 123.294 120.200 0.248 0.000 2.166 344 E HA 0.249 4.599 4.350 -0.000 0.000 0.275 344 E C -2.522 174.228 176.600 0.250 0.000 0.941 344 E CA -2.592 53.948 56.400 0.232 0.000 0.784 344 E CB 1.591 31.351 29.700 0.100 0.000 1.115 344 E HN -0.053 nan 8.360 nan 0.000 0.399 345 P HA -0.149 nan 4.420 nan 0.000 0.261 345 P C -0.271 176.985 177.300 -0.073 0.000 1.173 345 P CA 0.636 63.696 63.100 -0.066 0.000 0.760 345 P CB 0.134 31.965 31.700 0.219 0.000 0.783 346 F N -0.326 119.326 119.950 -0.497 0.000 2.987 346 F HA -0.228 4.299 4.527 -0.000 0.000 0.309 346 F C 0.911 176.510 175.800 -0.335 0.000 0.724 346 F CA 1.310 59.055 58.000 -0.425 0.000 1.079 346 F CB -1.588 37.190 39.000 -0.370 0.000 1.432 346 F HN 0.347 nan 8.300 nan 0.000 0.351 347 K N 1.709 121.974 120.400 -0.226 0.000 2.606 347 K HA 0.312 4.632 4.320 -0.000 0.000 0.196 347 K C -0.232 176.304 176.600 -0.105 0.000 1.048 347 K CA -0.282 55.933 56.287 -0.120 0.000 1.017 347 K CB 0.287 32.766 32.500 -0.035 0.000 1.413 347 K HN 0.403 nan 8.250 nan 0.000 0.568 348 N N 0.250 118.857 118.700 -0.155 0.000 2.483 348 N HA 0.172 4.912 4.740 -0.000 0.000 0.269 348 N C 0.728 176.222 175.510 -0.026 0.000 1.209 348 N CA -0.541 52.471 53.050 -0.063 0.000 0.969 348 N CB 0.756 39.175 38.487 -0.113 0.000 1.173 348 N HN -0.001 nan 8.380 nan 0.000 0.475 349 L N -1.269 119.944 121.223 -0.016 0.000 2.515 349 L HA 0.347 4.686 4.340 -0.000 0.000 0.223 349 L C 0.668 177.602 176.870 0.107 0.000 1.079 349 L CA 0.807 55.659 54.840 0.020 0.000 0.857 349 L CB -0.402 41.601 42.059 -0.094 0.000 1.050 349 L HN 0.715 nan 8.230 nan 0.000 0.476 350 K N -1.121 119.330 120.400 0.084 0.000 2.597 350 K HA 0.515 4.835 4.320 -0.000 0.000 0.282 350 K C -1.368 175.260 176.600 0.046 0.000 0.975 350 K CA -0.273 56.086 56.287 0.120 0.000 0.867 350 K CB 1.766 34.428 32.500 0.271 0.000 1.465 350 K HN -0.050 nan 8.250 nan 0.000 0.417 351 T N -1.237 113.304 114.554 -0.021 0.000 2.812 351 T HA 0.918 5.268 4.350 -0.000 0.000 0.294 351 T C -0.105 174.345 174.700 -0.416 0.000 1.159 351 T CA -0.356 61.633 62.100 -0.185 0.000 1.008 351 T CB 1.964 70.723 68.868 -0.182 0.000 1.289 351 T HN 0.856 nan 8.240 nan 0.000 0.514 352 G N -0.214 108.043 108.800 -0.905 0.000 2.342 352 G HA2 0.535 4.494 3.960 -0.000 0.000 0.297 352 G HA3 0.535 4.494 3.960 -0.000 0.000 0.297 352 G C -2.147 172.089 174.900 -1.107 0.000 1.313 352 G CA -0.850 43.547 45.100 -1.171 0.000 0.830 352 G HN 0.799 nan 8.290 nan 0.000 0.506 353 K N -0.272 119.865 120.400 -0.439 0.000 2.601 353 K HA 0.468 4.788 4.320 -0.000 0.000 0.249 353 K C -1.973 174.869 176.600 0.404 0.000 0.966 353 K CA -0.805 55.498 56.287 0.027 0.000 0.827 353 K CB 1.976 34.478 32.500 0.003 0.000 1.178 353 K HN 0.560 nan 8.250 nan 0.000 0.437 354 Y N 3.970 124.496 120.300 0.376 0.000 2.350 354 Y HA 0.507 5.057 4.550 -0.000 0.000 0.340 354 Y C -0.545 175.500 175.900 0.241 0.000 1.006 354 Y CA -0.683 57.566 58.100 0.249 0.000 1.166 354 Y CB 0.781 39.324 38.460 0.138 0.000 1.168 354 Y HN 0.711 nan 8.280 nan 0.000 0.502 355 A N 7.043 129.875 122.820 0.020 0.000 2.951 355 A HA 0.652 4.972 4.320 -0.000 0.000 0.239 355 A C -0.183 177.193 177.584 -0.347 0.000 1.623 355 A CA -0.945 51.037 52.037 -0.092 0.000 0.868 355 A CB 0.392 19.418 19.000 0.044 0.000 1.712 355 A HN 0.851 nan 8.150 nan 0.000 0.558 356 R N -1.728 118.711 120.500 -0.101 0.000 2.758 356 R HA 0.222 4.562 4.340 -0.000 0.000 0.263 356 R C -0.282 176.027 176.300 0.016 0.000 1.010 356 R CA 0.075 56.149 56.100 -0.043 0.000 1.114 356 R CB -0.049 30.258 30.300 0.012 0.000 0.985 356 R HN 0.455 nan 8.270 nan 0.000 0.439 357 M N 1.787 121.472 119.600 0.142 0.000 2.869 357 M HA 0.174 4.654 4.480 -0.000 0.000 0.338 357 M C -0.004 176.431 176.300 0.224 0.000 1.227 357 M CA -0.332 55.140 55.300 0.286 0.000 0.946 357 M CB -0.754 32.110 32.600 0.440 0.000 1.299 357 M HN 0.750 nan 8.290 nan 0.000 0.518 358 R N -0.061 120.492 120.500 0.088 0.000 3.424 358 R HA -0.179 4.161 4.340 -0.000 0.000 0.247 358 R C -0.409 175.857 176.300 -0.056 0.000 1.000 358 R CA 0.894 57.005 56.100 0.019 0.000 0.672 358 R CB -1.541 28.790 30.300 0.052 0.000 1.042 358 R HN 0.694 nan 8.270 nan 0.000 0.470 359 G N -2.135 106.488 108.800 -0.294 0.000 2.617 359 G HA2 0.583 4.543 3.960 -0.000 0.000 0.306 359 G HA3 0.583 4.543 3.960 -0.000 0.000 0.306 359 G C 0.434 174.858 174.900 -0.794 0.000 1.360 359 G CA -0.079 44.676 45.100 -0.575 0.000 0.983 359 G HN 0.208 nan 8.290 nan 0.000 0.496 360 A N 1.309 123.917 122.820 -0.353 0.000 2.272 360 A HA -0.016 4.304 4.320 -0.000 0.000 0.213 360 A C 1.206 178.700 177.584 -0.149 0.000 1.183 360 A CA 0.963 52.881 52.037 -0.199 0.000 0.719 360 A CB -1.003 17.947 19.000 -0.083 0.000 0.771 360 A HN 0.960 nan 8.150 nan 0.000 0.484 361 H N 0.597 119.688 119.070 0.035 0.000 3.460 361 H HA 0.352 4.908 4.556 -0.000 0.000 0.238 361 H C 0.082 175.428 175.328 0.030 0.000 1.752 361 H CA 0.145 56.218 56.048 0.042 0.000 1.503 361 H CB -1.739 28.062 29.762 0.064 0.000 1.830 361 H HN 0.137 nan 8.280 nan 0.000 0.614 362 T N 0.884 115.487 114.554 0.083 0.000 2.738 362 T HA 0.173 4.523 4.350 -0.000 0.000 0.294 362 T C 0.102 174.833 174.700 0.052 0.000 0.914 362 T CA -0.984 61.154 62.100 0.063 0.000 1.052 362 T CB 0.145 69.023 68.868 0.017 0.000 0.897 362 T HN 0.704 nan 8.240 nan 0.000 0.522 363 N N 2.778 121.510 118.700 0.053 0.000 3.049 363 N HA 0.056 4.796 4.740 -0.000 0.000 0.241 363 N C -0.010 175.487 175.510 -0.021 0.000 1.323 363 N CA -0.284 52.749 53.050 -0.029 0.000 0.824 363 N CB 1.425 39.848 38.487 -0.107 0.000 1.557 363 N HN 0.422 nan 8.380 nan 0.000 0.612 364 D N 1.682 122.124 120.400 0.071 0.000 2.472 364 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 364 D C 1.886 178.211 176.300 0.041 0.000 1.023 364 D CA 2.428 56.561 54.000 0.222 0.000 0.869 364 D CB -0.044 40.887 40.800 0.217 0.000 0.997 364 D HN 0.427 nan 8.370 nan 0.000 0.463 365 V N 0.744 120.640 119.914 -0.030 0.000 2.219 365 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 365 V C 2.515 178.505 176.094 -0.174 0.000 1.053 365 V CA 2.493 64.775 62.300 -0.029 0.000 1.009 365 V CB -0.858 30.937 31.823 -0.046 0.000 0.636 365 V HN 0.258 nan 8.190 nan 0.000 0.445 366 K N -0.224 119.913 120.400 -0.439 0.000 2.090 366 K HA -0.398 3.922 4.320 -0.000 0.000 0.218 366 K C 2.280 178.730 176.600 -0.251 0.000 1.055 366 K CA 2.704 58.642 56.287 -0.581 0.000 0.941 366 K CB -0.237 31.905 32.500 -0.597 0.000 0.722 366 K HN 0.567 nan 8.250 nan 0.000 0.458 367 Q N 0.443 120.095 119.800 -0.248 0.000 2.020 367 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 367 Q C 2.006 177.736 176.000 -0.449 0.000 0.982 367 Q CA 1.592 57.201 55.803 -0.325 0.000 0.838 367 Q CB -0.442 27.987 28.738 -0.514 0.000 0.899 367 Q HN 0.345 nan 8.270 nan 0.000 0.423 368 L N 0.749 121.575 121.223 -0.662 0.000 1.997 368 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 368 L C 2.251 179.099 176.870 -0.038 0.000 1.074 368 L CA 2.784 57.338 54.840 -0.478 0.000 0.763 368 L CB -1.561 40.326 42.059 -0.285 0.000 0.890 368 L HN 0.566 nan 8.230 nan 0.000 0.434 369 T N -2.606 112.086 114.554 0.230 0.000 2.595 369 T HA -0.262 4.088 4.350 -0.000 0.000 0.264 369 T C 1.714 176.507 174.700 0.154 0.000 1.058 369 T CA 1.608 63.966 62.100 0.430 0.000 1.166 369 T CB -0.924 68.131 68.868 0.312 0.000 0.863 369 T HN 0.590 nan 8.240 nan 0.000 0.415 370 E N 1.639 121.863 120.200 0.040 0.000 2.169 370 E HA -0.208 4.142 4.350 -0.000 0.000 0.202 370 E C 2.609 179.126 176.600 -0.139 0.000 1.016 370 E CA 1.241 57.611 56.400 -0.050 0.000 0.817 370 E CB -0.544 29.189 29.700 0.055 0.000 0.736 370 E HN 0.741 nan 8.360 nan 0.000 0.462 371 A N 1.368 124.180 122.820 -0.013 0.000 1.834 371 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 371 A C 2.654 180.214 177.584 -0.039 0.000 1.203 371 A CA 2.377 54.419 52.037 0.010 0.000 0.621 371 A CB -1.294 17.730 19.000 0.040 0.000 0.841 371 A HN 0.214 nan 8.150 nan 0.000 0.446 372 V N -1.578 118.362 119.914 0.042 0.000 2.278 372 V HA -0.420 3.700 4.120 -0.000 0.000 0.251 372 V C 2.272 178.383 176.094 0.029 0.000 1.062 372 V CA 2.608 64.933 62.300 0.040 0.000 1.038 372 V CB -1.695 30.008 31.823 -0.200 0.000 0.646 372 V HN 0.656 nan 8.190 nan 0.000 0.447 373 Q N 0.459 120.268 119.800 0.016 0.000 1.956 373 Q HA -0.258 4.082 4.340 -0.000 0.000 0.208 373 Q C 2.497 178.501 176.000 0.007 0.000 0.998 373 Q CA 2.290 58.103 55.803 0.017 0.000 0.855 373 Q CB -0.386 28.199 28.738 -0.255 0.000 0.928 373 Q HN 0.617 nan 8.270 nan 0.000 0.418 374 K N 0.290 120.590 120.400 -0.167 0.000 2.218 374 K HA -0.149 4.170 4.320 -0.000 0.000 0.205 374 K C 1.988 178.405 176.600 -0.306 0.000 1.046 374 K CA 0.873 57.016 56.287 -0.241 0.000 0.933 374 K CB -0.114 32.124 32.500 -0.437 0.000 0.728 374 K HN 0.228 nan 8.250 nan 0.000 0.454 375 I N 0.204 120.606 120.570 -0.280 0.000 2.133 375 I HA -0.272 3.898 4.170 -0.000 0.000 0.238 375 I C 2.098 178.150 176.117 -0.109 0.000 1.074 375 I CA 1.302 62.396 61.300 -0.343 0.000 1.342 375 I CB -0.505 37.432 38.000 -0.106 0.000 1.053 375 I HN 0.183 nan 8.210 nan 0.000 0.404 376 T N 0.568 115.167 114.554 0.075 0.000 2.570 376 T HA -0.254 4.096 4.350 -0.000 0.000 0.266 376 T C 1.884 176.551 174.700 -0.055 0.000 1.071 376 T CA 2.642 64.777 62.100 0.059 0.000 1.172 376 T CB -1.049 67.811 68.868 -0.014 0.000 0.864 376 T HN 0.504 nan 8.240 nan 0.000 0.421 377 T N 1.639 116.216 114.554 0.039 0.000 2.602 377 T HA -0.333 4.017 4.350 -0.000 0.000 0.264 377 T C 1.753 176.450 174.700 -0.005 0.000 1.085 377 T CA 2.038 64.207 62.100 0.115 0.000 1.164 377 T CB -0.833 68.174 68.868 0.231 0.000 0.860 377 T HN 0.601 nan 8.240 nan 0.000 0.442 378 E N 1.433 121.612 120.200 -0.035 0.000 2.065 378 E HA -0.237 4.113 4.350 -0.000 0.000 0.201 378 E C 2.466 179.022 176.600 -0.074 0.000 1.016 378 E CA 1.941 58.295 56.400 -0.077 0.000 0.818 378 E CB -0.290 29.110 29.700 -0.501 0.000 0.749 378 E HN 0.751 nan 8.360 nan 0.000 0.453 379 S N 0.273 115.941 115.700 -0.053 0.000 2.382 379 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 379 S C 2.076 176.595 174.600 -0.135 0.000 1.027 379 S CA 1.336 59.573 58.200 0.062 0.000 0.991 379 S CB -0.713 62.579 63.200 0.153 0.000 0.823 379 S HN 0.372 nan 8.310 nan 0.000 0.469 380 I N 1.764 122.195 120.570 -0.231 0.000 2.127 380 I HA -0.160 4.010 4.170 -0.000 0.000 0.241 380 I C 2.462 178.339 176.117 -0.401 0.000 1.075 380 I CA 1.367 62.441 61.300 -0.377 0.000 1.334 380 I CB -0.905 36.854 38.000 -0.401 0.000 1.040 380 I HN 0.208 nan 8.210 nan 0.000 0.405 381 V N 1.365 121.041 119.914 -0.397 0.000 2.453 381 V HA -0.247 3.873 4.120 -0.000 0.000 0.252 381 V C 2.043 177.915 176.094 -0.370 0.000 1.068 381 V CA 1.349 63.417 62.300 -0.387 0.000 1.070 381 V CB -0.710 30.927 31.823 -0.310 0.000 0.664 381 V HN 0.245 nan 8.190 nan 0.000 0.461 382 I N -0.987 119.211 120.570 -0.620 0.000 5.431 382 I HA -0.004 4.166 4.170 -0.000 0.000 0.200 382 I C 2.219 177.520 176.117 -1.360 0.000 0.934 382 I CA 0.580 61.230 61.300 -1.083 0.000 1.515 382 I CB -1.637 35.217 38.000 -1.909 0.000 1.349 382 I HN 0.325 nan 8.210 nan 0.000 0.438 383 W N 1.469 122.299 121.300 -0.783 0.000 2.662 383 W HA 0.047 4.707 4.660 -0.000 0.000 0.249 383 W C 1.562 177.551 176.519 -0.882 0.000 1.251 383 W CA 0.932 57.693 57.345 -0.973 0.000 1.277 383 W CB -1.276 27.437 29.460 -1.245 0.000 1.140 383 W HN 0.725 nan 8.180 nan 0.000 0.645 384 G N 0.447 108.728 108.800 -0.864 0.000 4.677 384 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.215 384 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.215 384 G C 0.632 175.361 174.900 -0.285 0.000 1.506 384 G CA 0.523 45.317 45.100 -0.510 0.000 1.016 384 G HN 0.126 nan 8.290 nan 0.000 0.653 385 K N 1.104 121.434 120.400 -0.116 0.000 2.244 385 K HA 0.597 4.917 4.320 -0.000 0.000 0.242 385 K C 0.404 176.931 176.600 -0.120 0.000 1.082 385 K CA 0.784 57.029 56.287 -0.069 0.000 0.841 385 K CB -0.118 32.416 32.500 0.056 0.000 1.129 385 K HN 0.353 nan 8.250 nan 0.000 0.516 386 T N 2.774 117.315 114.554 -0.022 0.000 2.786 386 T HA 0.360 4.710 4.350 -0.000 0.000 0.283 386 T C -2.474 172.258 174.700 0.054 0.000 0.992 386 T CA -1.487 60.614 62.100 0.002 0.000 0.954 386 T CB 1.426 70.312 68.868 0.029 0.000 0.934 386 T HN 0.396 nan 8.240 nan 0.000 0.440 387 P HA 0.247 nan 4.420 nan 0.000 0.272 387 P C -0.781 176.569 177.300 0.084 0.000 1.223 387 P CA -0.674 62.383 63.100 -0.072 0.000 0.784 387 P CB 0.761 32.274 31.700 -0.311 0.000 0.923 388 K N 1.550 121.900 120.400 -0.083 0.000 2.144 388 K HA 0.431 4.751 4.320 -0.000 0.000 0.270 388 K C -0.330 176.263 176.600 -0.011 0.000 1.005 388 K CA -0.359 55.964 56.287 0.061 0.000 0.932 388 K CB 0.150 32.621 32.500 -0.049 0.000 1.021 388 K HN 0.363 nan 8.250 nan 0.000 0.462 389 F N 1.852 121.784 119.950 -0.031 0.000 2.382 389 F HA 0.221 4.748 4.527 -0.000 0.000 0.361 389 F C 0.483 176.228 175.800 -0.091 0.000 1.109 389 F CA -1.003 56.974 58.000 -0.039 0.000 1.031 389 F CB 1.194 40.194 39.000 0.001 0.000 1.234 389 F HN 0.035 nan 8.300 nan 0.000 0.445 390 K N 5.403 125.813 120.400 0.018 0.000 2.245 390 K HA 0.191 4.511 4.320 -0.000 0.000 0.281 390 K C -0.218 176.385 176.600 0.005 0.000 1.079 390 K CA 0.145 56.430 56.287 -0.003 0.000 1.000 390 K CB 0.366 32.866 32.500 0.000 0.000 1.038 390 K HN 0.660 nan 8.250 nan 0.000 0.430 391 L N 6.147 127.334 121.223 -0.061 0.000 2.278 391 L HA 0.125 4.465 4.340 -0.000 0.000 0.287 391 L C -1.384 175.509 176.870 0.038 0.000 1.072 391 L CA -1.666 53.112 54.840 -0.103 0.000 0.819 391 L CB 0.937 42.751 42.059 -0.408 0.000 1.176 391 L HN 0.210 nan 8.230 nan 0.000 0.435 392 P HA 0.096 nan 4.420 nan 0.000 0.238 392 P C -0.535 176.797 177.300 0.053 0.000 1.714 392 P CA 0.272 63.411 63.100 0.064 0.000 0.908 392 P CB -0.002 31.770 31.700 0.121 0.000 1.893 393 I N -0.251 120.330 120.570 0.018 0.000 2.908 393 I HA 0.211 4.381 4.170 -0.000 0.000 0.300 393 I C -1.350 174.616 176.117 -0.251 0.000 1.385 393 I CA -0.902 60.362 61.300 -0.061 0.000 1.004 393 I CB 2.353 40.311 38.000 -0.070 0.000 1.309 393 I HN -0.148 nan 8.210 nan 0.000 0.449 394 Q N 6.165 125.803 119.800 -0.270 0.000 2.288 394 Q HA 0.248 4.587 4.340 -0.000 0.000 0.254 394 Q C 0.326 175.891 176.000 -0.725 0.000 0.932 394 Q CA -0.331 55.238 55.803 -0.390 0.000 0.902 394 Q CB 1.456 30.095 28.738 -0.165 0.000 1.203 394 Q HN 0.841 nan 8.270 nan 0.000 0.415 395 K N 2.495 122.276 120.400 -1.031 0.000 1.974 395 K HA -0.350 3.970 4.320 -0.000 0.000 0.232 395 K C 1.324 177.737 176.600 -0.311 0.000 1.027 395 K CA 2.723 58.456 56.287 -0.924 0.000 1.049 395 K CB -0.095 32.303 32.500 -0.170 0.000 0.732 395 K HN 0.768 nan 8.250 nan 0.000 0.452 396 E N 0.012 120.140 120.200 -0.119 0.000 2.276 396 E HA -0.311 4.039 4.350 -0.000 0.000 0.226 396 E C 1.852 178.443 176.600 -0.016 0.000 1.090 396 E CA 2.628 59.006 56.400 -0.037 0.000 0.930 396 E CB -1.338 28.350 29.700 -0.019 0.000 0.791 396 E HN 0.437 nan 8.360 nan 0.000 0.467 397 T N 0.156 114.703 114.554 -0.012 0.000 2.564 397 T HA -0.224 4.126 4.350 -0.000 0.000 0.259 397 T C 1.219 176.046 174.700 0.211 0.000 1.087 397 T CA 1.366 63.537 62.100 0.119 0.000 1.184 397 T CB -0.898 68.022 68.868 0.087 0.000 0.864 397 T HN 0.466 nan 8.240 nan 0.000 0.403 398 W N 2.341 123.584 121.300 -0.096 0.000 2.275 398 W HA -0.298 4.362 4.660 -0.000 0.000 0.321 398 W C 1.955 178.516 176.519 0.070 0.000 1.269 398 W CA 2.091 59.409 57.345 -0.045 0.000 1.274 398 W CB -0.296 29.067 29.460 -0.163 0.000 1.141 398 W HN 0.505 nan 8.180 nan 0.000 0.493 399 E N -0.533 119.737 120.200 0.118 0.000 2.002 399 E HA -0.316 4.033 4.350 -0.000 0.000 0.205 399 E C 1.978 178.480 176.600 -0.165 0.000 1.020 399 E CA 2.729 59.125 56.400 -0.006 0.000 0.856 399 E CB -1.162 28.541 29.700 0.005 0.000 0.788 399 E HN 0.253 nan 8.360 nan 0.000 0.477 400 T N -2.237 112.166 114.554 -0.252 0.000 3.052 400 T HA -0.194 4.156 4.350 -0.000 0.000 0.270 400 T C 0.867 175.075 174.700 -0.819 0.000 1.181 400 T CA 1.416 63.176 62.100 -0.567 0.000 1.079 400 T CB -0.452 67.996 68.868 -0.700 0.000 0.817 400 T HN 0.375 nan 8.240 nan 0.000 0.592 401 W N -1.215 120.016 121.300 -0.116 0.000 2.121 401 W HA 0.409 5.069 4.660 -0.000 0.000 0.275 401 W C 1.798 178.269 176.519 -0.080 0.000 0.903 401 W CA -1.331 55.985 57.345 -0.049 0.000 1.253 401 W CB -0.138 29.355 29.460 0.057 0.000 1.016 401 W HN 0.221 nan 8.180 nan 0.000 0.537 402 W N 2.065 123.138 121.300 -0.377 0.000 2.355 402 W HA -0.191 4.469 4.660 -0.000 0.000 0.309 402 W C 1.781 178.226 176.519 -0.124 0.000 1.206 402 W CA 2.506 59.490 57.345 -0.602 0.000 1.284 402 W CB -1.658 26.865 29.460 -1.561 0.000 1.145 402 W HN -0.068 nan 8.180 nan 0.000 0.502 403 T N 0.462 114.325 114.554 -1.152 0.000 2.653 403 T HA -0.328 4.022 4.350 -0.000 0.000 0.268 403 T C 1.497 176.091 174.700 -0.176 0.000 1.035 403 T CA 2.108 63.701 62.100 -0.846 0.000 1.154 403 T CB -0.991 67.392 68.868 -0.808 0.000 0.862 403 T HN 0.124 nan 8.240 nan 0.000 0.441 404 E N 0.889 121.003 120.200 -0.143 0.000 2.394 404 E HA -0.131 4.219 4.350 -0.000 0.000 0.202 404 E C 0.909 177.218 176.600 -0.486 0.000 1.029 404 E CA 1.183 57.417 56.400 -0.277 0.000 0.855 404 E CB -0.314 29.144 29.700 -0.404 0.000 0.770 404 E HN 0.902 nan 8.360 nan 0.000 0.527 405 Y N -2.957 117.372 120.300 0.048 0.000 2.590 405 Y HA 0.124 4.674 4.550 -0.000 0.000 0.263 405 Y C 0.960 176.915 175.900 0.092 0.000 1.069 405 Y CA -1.016 57.113 58.100 0.049 0.000 1.242 405 Y CB 0.038 38.519 38.460 0.035 0.000 1.357 405 Y HN 0.019 nan 8.280 nan 0.000 0.556 406 W N 2.815 124.191 121.300 0.126 0.000 2.124 406 W HA 0.134 4.793 4.660 -0.000 0.000 0.356 406 W C 0.211 176.749 176.519 0.031 0.000 1.302 406 W CA 0.995 58.431 57.345 0.150 0.000 1.293 406 W CB 1.034 30.598 29.460 0.174 0.000 1.199 406 W HN 0.149 nan 8.180 nan 0.000 0.606 407 Q N 2.067 121.296 119.800 -0.952 0.000 1.798 407 Q HA 0.259 4.599 4.340 -0.000 0.000 0.173 407 Q C -0.237 175.357 176.000 -0.678 0.000 0.780 407 Q CA 0.058 55.531 55.803 -0.550 0.000 0.866 407 Q CB 0.152 28.661 28.738 -0.382 0.000 1.234 407 Q HN 0.426 nan 8.270 nan 0.000 0.390 408 A N -0.701 121.457 122.820 -1.102 0.000 2.298 408 A HA 0.630 4.949 4.320 -0.000 0.000 0.302 408 A C 0.866 178.218 177.584 -0.387 0.000 1.177 408 A CA 0.331 51.809 52.037 -0.930 0.000 0.912 408 A CB 0.479 18.325 19.000 -1.923 0.000 1.331 408 A HN 0.297 nan 8.150 nan 0.000 0.504 409 T N -2.608 111.522 114.554 -0.705 0.000 3.085 409 T HA 0.327 4.677 4.350 -0.000 0.000 0.264 409 T C -0.009 174.609 174.700 -0.137 0.000 1.019 409 T CA -0.215 61.709 62.100 -0.294 0.000 0.910 409 T CB -0.455 68.287 68.868 -0.210 0.000 1.059 409 T HN 0.711 nan 8.240 nan 0.000 0.542 410 W N 0.048 121.590 121.300 0.403 0.000 3.040 410 W HA 0.748 5.407 4.660 -0.000 0.000 0.344 410 W C -1.669 175.128 176.519 0.463 0.000 1.201 410 W CA -1.882 55.662 57.345 0.332 0.000 1.119 410 W CB 0.793 30.433 29.460 0.300 0.000 1.478 410 W HN -0.139 nan 8.180 nan 0.000 0.586 411 I N 2.033 122.999 120.570 0.660 0.000 2.529 411 I HA 0.217 4.387 4.170 -0.000 0.000 0.284 411 I C -2.461 173.770 176.117 0.189 0.000 1.088 411 I CA -1.924 59.553 61.300 0.294 0.000 1.062 411 I CB 2.148 40.096 38.000 -0.086 0.000 1.218 411 I HN -0.144 nan 8.210 nan 0.000 0.442 412 P HA 0.191 nan 4.420 nan 0.000 0.274 412 P C -0.724 176.500 177.300 -0.126 0.000 1.256 412 P CA -0.427 62.735 63.100 0.103 0.000 0.795 412 P CB 0.594 32.364 31.700 0.117 0.000 1.038 413 E N 0.249 120.422 120.200 -0.046 0.000 2.289 413 E HA 0.282 4.631 4.350 -0.000 0.000 0.278 413 E C -0.911 175.708 176.600 0.032 0.000 1.032 413 E CA -0.206 56.099 56.400 -0.158 0.000 0.854 413 E CB 0.377 30.032 29.700 -0.075 0.000 1.046 413 E HN 0.370 nan 8.360 nan 0.000 0.409 414 W N 2.216 123.434 121.300 -0.136 0.000 2.962 414 W HA 0.533 5.193 4.660 -0.000 0.000 0.341 414 W C -1.103 175.180 176.519 -0.394 0.000 1.155 414 W CA -1.163 56.039 57.345 -0.238 0.000 1.165 414 W CB 0.399 29.625 29.460 -0.391 0.000 1.435 414 W HN 0.432 nan 8.180 nan 0.000 0.546 415 E N 0.738 120.850 120.200 -0.147 0.000 2.366 415 E HA 0.617 4.967 4.350 -0.000 0.000 0.278 415 E C -1.905 174.430 176.600 -0.442 0.000 0.923 415 E CA -0.957 55.255 56.400 -0.314 0.000 0.761 415 E CB 2.097 31.737 29.700 -0.101 0.000 1.231 415 E HN 0.374 nan 8.360 nan 0.000 0.443 416 F N 1.322 121.281 119.950 0.015 0.000 2.399 416 F HA 0.670 5.197 4.527 -0.000 0.000 0.334 416 F C -0.024 175.771 175.800 -0.008 0.000 1.097 416 F CA -0.996 56.982 58.000 -0.036 0.000 1.076 416 F CB 2.045 41.021 39.000 -0.039 0.000 1.162 416 F HN 0.302 nan 8.300 nan 0.000 0.495 417 V N 2.634 122.658 119.914 0.183 0.000 3.077 417 V HA 0.341 4.461 4.120 -0.000 0.000 0.299 417 V C -1.321 174.818 176.094 0.075 0.000 1.276 417 V CA -0.750 61.612 62.300 0.104 0.000 0.993 417 V CB 2.157 34.023 31.823 0.071 0.000 1.076 417 V HN 0.846 nan 8.190 nan 0.000 0.434 418 N N 2.728 121.461 118.700 0.056 0.000 2.467 418 N HA 0.583 5.323 4.740 -0.000 0.000 0.262 418 N C -0.531 174.994 175.510 0.025 0.000 1.234 418 N CA 0.278 53.349 53.050 0.035 0.000 0.952 418 N CB 1.451 39.954 38.487 0.026 0.000 1.158 418 N HN 0.812 nan 8.380 nan 0.000 0.463 419 T N 2.051 116.611 114.554 0.009 0.000 2.807 419 T HA 0.522 4.871 4.350 -0.000 0.000 0.279 419 T C -2.479 172.206 174.700 -0.025 0.000 0.993 419 T CA -1.098 60.997 62.100 -0.007 0.000 0.970 419 T CB 1.581 70.439 68.868 -0.017 0.000 0.950 419 T HN 0.520 nan 8.240 nan 0.000 0.441 420 P HA 0.461 nan 4.420 nan 0.000 0.285 420 P C -2.124 175.111 177.300 -0.108 0.000 1.280 420 P CA -1.887 61.177 63.100 -0.060 0.000 0.862 420 P CB 1.379 33.050 31.700 -0.047 0.000 1.153 421 P HA -0.033 nan 4.420 nan 0.000 0.229 421 P C 1.592 178.735 177.300 -0.262 0.000 1.160 421 P CA 0.267 63.278 63.100 -0.148 0.000 0.777 421 P CB 0.193 31.828 31.700 -0.107 0.000 0.814 422 L N 0.138 121.140 121.223 -0.369 0.000 2.064 422 L HA -0.208 4.132 4.340 -0.000 0.000 0.216 422 L C 2.488 178.617 176.870 -1.234 0.000 1.077 422 L CA 1.984 56.359 54.840 -0.774 0.000 0.766 422 L CB -1.143 40.472 42.059 -0.738 0.000 0.890 422 L HN -0.113 nan 8.230 nan 0.000 0.435 423 V N -1.939 117.496 119.914 -0.797 0.000 3.125 423 V HA -0.003 4.117 4.120 -0.000 0.000 0.249 423 V C 2.516 178.483 176.094 -0.212 0.000 1.113 423 V CA 1.126 63.104 62.300 -0.537 0.000 1.106 423 V CB -0.862 30.852 31.823 -0.181 0.000 0.768 423 V HN 0.428 nan 8.190 nan 0.000 0.468 424 K N 0.321 120.605 120.400 -0.193 0.000 2.589 424 K HA -0.032 4.288 4.320 -0.000 0.000 0.195 424 K C 1.433 178.021 176.600 -0.019 0.000 1.040 424 K CA 1.069 57.296 56.287 -0.100 0.000 0.950 424 K CB -0.786 31.656 32.500 -0.097 0.000 0.781 424 K HN 0.358 nan 8.250 nan 0.000 0.486 425 L N 0.480 121.674 121.223 -0.049 0.000 2.798 425 L HA 0.091 4.431 4.340 -0.000 0.000 0.254 425 L C 1.211 178.245 176.870 0.274 0.000 1.176 425 L CA 0.320 55.191 54.840 0.052 0.000 0.991 425 L CB -1.744 40.294 42.059 -0.036 0.000 1.225 425 L HN 0.668 nan 8.230 nan 0.000 0.420 426 W N -1.209 120.107 121.300 0.027 0.000 1.859 426 W HA -0.420 4.240 4.660 -0.000 0.000 0.237 426 W C -0.045 176.584 176.519 0.183 0.000 0.957 426 W CA 1.075 58.464 57.345 0.073 0.000 0.437 426 W CB -1.125 28.374 29.460 0.064 0.000 1.958 426 W HN 0.201 nan 8.180 nan 0.000 1.490 427 Y N 2.330 122.797 120.300 0.278 0.000 2.568 427 Y HA 0.360 4.910 4.550 -0.000 0.000 0.338 427 Y C 2.028 178.098 175.900 0.283 0.000 1.245 427 Y CA 1.334 59.613 58.100 0.298 0.000 1.667 427 Y CB -0.126 38.559 38.460 0.375 0.000 1.568 427 Y HN 0.224 nan 8.280 nan 0.000 0.471 428 Q N 3.134 122.958 119.800 0.041 0.000 2.368 428 Q HA -0.086 4.254 4.340 -0.000 0.000 0.210 428 Q C 0.939 176.951 176.000 0.020 0.000 0.982 428 Q CA 1.063 56.856 55.803 -0.017 0.000 0.884 428 Q CB -0.922 27.730 28.738 -0.144 0.000 0.933 428 Q HN 0.639 nan 8.270 nan 0.000 0.460 429 L N 2.528 123.718 121.223 -0.055 0.000 2.737 429 L HA 0.178 4.518 4.340 -0.000 0.000 0.288 429 L C 0.545 177.323 176.870 -0.154 0.000 1.185 429 L CA 0.220 54.975 54.840 -0.142 0.000 1.127 429 L CB -0.762 41.157 42.059 -0.234 0.000 1.432 429 L HN 0.520 nan 8.230 nan 0.000 0.449 430 E N 0.000 120.044 120.200 -0.259 0.000 2.725 430 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 430 E CA 0.000 56.057 56.400 -0.572 0.000 0.976 430 E CB 0.000 29.490 29.700 -0.350 0.000 0.812 430 E HN 0.000 nan 8.360 nan 0.000 0.440