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 2b6a_1_B DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWY 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 0.000 177.331 177.300 0.052 0.000 1.155 1 P CA 0.000 63.130 63.100 0.050 0.000 0.800 1 P CB 0.000 31.725 31.700 0.042 0.000 0.726 2 I N -0.316 120.282 120.570 0.046 0.000 2.410 2 I HA 0.503 4.673 4.170 -0.000 0.000 0.288 2 I C -0.821 175.327 176.117 0.052 0.000 1.106 2 I CA -0.062 61.266 61.300 0.046 0.000 1.389 2 I CB -0.014 38.008 38.000 0.037 0.000 1.561 2 I HN 0.016 nan 8.210 nan 0.000 0.605 3 S N 6.126 121.864 115.700 0.063 0.000 3.170 3 S HA 0.348 4.818 4.470 -0.000 0.000 0.257 3 S C -1.989 172.654 174.600 0.072 0.000 1.284 3 S CA -0.903 57.338 58.200 0.070 0.000 0.973 3 S CB -0.298 62.953 63.200 0.085 0.000 1.330 3 S HN 0.559 nan 8.310 nan 0.000 0.493 4 P HA 0.348 nan 4.420 nan 0.000 0.267 4 P C -0.677 176.659 177.300 0.061 0.000 1.205 4 P CA -0.073 63.062 63.100 0.059 0.000 0.765 4 P CB 0.638 32.367 31.700 0.048 0.000 0.828 5 I N 1.524 122.134 120.570 0.066 0.000 2.692 5 I HA 0.161 4.331 4.170 -0.000 0.000 0.293 5 I C 0.291 176.445 176.117 0.063 0.000 1.200 5 I CA -1.101 60.238 61.300 0.064 0.000 1.036 5 I CB 2.480 40.527 38.000 0.080 0.000 1.258 5 I HN 0.200 nan 8.210 nan 0.000 0.421 6 E N 3.227 123.458 120.200 0.052 0.000 2.437 6 E HA 0.119 4.469 4.350 -0.000 0.000 0.263 6 E C 0.009 176.648 176.600 0.064 0.000 1.030 6 E CA 0.141 56.572 56.400 0.052 0.000 0.934 6 E CB 0.783 30.507 29.700 0.040 0.000 0.943 6 E HN 0.651 nan 8.360 nan 0.000 0.444 7 T N -2.146 112.450 114.554 0.070 0.000 2.902 7 T HA 0.426 4.776 4.350 -0.000 0.000 0.283 7 T C 0.113 174.865 174.700 0.087 0.000 1.009 7 T CA -0.958 61.194 62.100 0.086 0.000 1.051 7 T CB 1.062 69.986 68.868 0.093 0.000 0.999 7 T HN 0.079 nan 8.240 nan 0.000 0.474 8 V N 4.754 124.732 119.914 0.107 0.000 2.455 8 V HA 0.283 4.403 4.120 -0.000 0.000 0.273 8 V C -2.042 174.144 176.094 0.154 0.000 1.045 8 V CA -1.606 60.772 62.300 0.130 0.000 0.976 8 V CB 0.462 32.388 31.823 0.170 0.000 0.993 8 V HN 0.820 nan 8.190 nan 0.000 0.475 9 P HA 0.180 nan 4.420 nan 0.000 0.271 9 P C -0.721 176.690 177.300 0.184 0.000 1.233 9 P CA 0.143 63.324 63.100 0.136 0.000 0.764 9 P CB 0.556 32.327 31.700 0.120 0.000 0.825 10 V N 5.050 124.972 119.914 0.013 0.000 2.483 10 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 10 V C 0.255 176.296 176.094 -0.088 0.000 1.035 10 V CA -0.444 61.709 62.300 -0.245 0.000 0.896 10 V CB 1.632 32.819 31.823 -1.061 0.000 0.986 10 V HN 0.412 nan 8.190 nan 0.000 0.447 11 K N 3.742 124.155 120.400 0.021 0.000 2.422 11 K HA 0.642 4.961 4.320 -0.000 0.000 0.251 11 K C -1.095 175.575 176.600 0.117 0.000 0.933 11 K CA -0.802 55.570 56.287 0.142 0.000 0.798 11 K CB 2.666 35.280 32.500 0.190 0.000 1.238 11 K HN 0.464 nan 8.250 nan 0.000 0.428 12 L N 2.064 123.335 121.223 0.079 0.000 2.464 12 L HA 0.159 4.499 4.340 -0.000 0.000 0.264 12 L C 0.820 177.732 176.870 0.070 0.000 1.199 12 L CA -0.045 54.793 54.840 -0.003 0.000 0.818 12 L CB 0.158 42.102 42.059 -0.193 0.000 1.102 12 L HN 0.686 nan 8.230 nan 0.000 0.473 13 K N 3.088 123.525 120.400 0.062 0.000 2.294 13 K HA 0.274 4.594 4.320 -0.000 0.000 0.288 13 K C -2.288 174.316 176.600 0.006 0.000 1.072 13 K CA -1.466 54.855 56.287 0.057 0.000 0.960 13 K CB -1.142 31.379 32.500 0.034 0.000 1.043 13 K HN 0.338 nan 8.250 nan 0.000 0.455 14 P HA -0.119 nan 4.420 nan 0.000 0.263 14 P C 1.284 178.579 177.300 -0.009 0.000 1.145 14 P CA 2.240 65.344 63.100 0.007 0.000 0.755 14 P CB 0.512 32.216 31.700 0.007 0.000 0.746 15 G N 2.062 110.863 108.800 0.002 0.000 2.659 15 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.212 15 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.212 15 G C 0.256 175.157 174.900 0.002 0.000 1.226 15 G CA -0.059 45.041 45.100 0.001 0.000 0.739 15 G HN 0.512 nan 8.290 nan 0.000 0.528 16 M N 1.522 121.116 119.600 -0.010 0.000 2.243 16 M HA 0.500 4.980 4.480 -0.000 0.000 0.341 16 M C 0.113 176.392 176.300 -0.035 0.000 1.130 16 M CA 0.110 55.397 55.300 -0.020 0.000 1.162 16 M CB 0.943 33.523 32.600 -0.033 0.000 1.497 16 M HN 0.439 nan 8.290 nan 0.000 0.456 17 D N 0.803 121.189 120.400 -0.024 0.000 2.414 17 D HA 0.529 5.169 4.640 -0.000 0.000 0.241 17 D C -0.063 176.166 176.300 -0.118 0.000 1.008 17 D CA -0.262 53.731 54.000 -0.012 0.000 1.001 17 D CB 1.292 42.162 40.800 0.115 0.000 1.277 17 D HN 0.632 nan 8.370 nan 0.000 0.538 18 G N 0.473 109.126 108.800 -0.245 0.000 2.720 18 G HA2 0.264 4.224 3.960 -0.000 0.000 0.237 18 G HA3 0.264 4.224 3.960 -0.000 0.000 0.237 18 G C -2.148 172.698 174.900 -0.089 0.000 1.239 18 G CA -0.686 44.114 45.100 -0.501 0.000 0.847 18 G HN 0.486 nan 8.290 nan 0.000 0.593 19 P HA 0.313 nan 4.420 nan 0.000 0.276 19 P C -0.930 176.493 177.300 0.204 0.000 1.244 19 P CA -0.342 62.803 63.100 0.076 0.000 0.801 19 P CB 1.239 32.971 31.700 0.053 0.000 1.006 20 K N 0.868 121.355 120.400 0.145 0.000 3.157 20 K HA 0.318 4.638 4.320 -0.000 0.000 0.173 20 K C -0.901 175.741 176.600 0.069 0.000 1.127 20 K CA -0.392 55.965 56.287 0.117 0.000 0.849 20 K CB 1.042 33.601 32.500 0.097 0.000 1.038 20 K HN 0.164 nan 8.250 nan 0.000 0.603 21 V N 1.474 121.429 119.914 0.068 0.000 2.539 21 V HA 0.282 4.402 4.120 -0.000 0.000 0.292 21 V C 0.413 176.523 176.094 0.026 0.000 1.045 21 V CA -0.998 61.337 62.300 0.057 0.000 0.945 21 V CB 1.282 33.155 31.823 0.082 0.000 0.993 21 V HN 0.308 nan 8.190 nan 0.000 0.464 22 K N 2.577 122.976 120.400 -0.002 0.000 2.350 22 K HA 0.222 4.542 4.320 -0.000 0.000 0.279 22 K C -0.113 176.442 176.600 -0.075 0.000 1.027 22 K CA -0.320 55.923 56.287 -0.072 0.000 0.969 22 K CB 0.841 33.250 32.500 -0.151 0.000 0.954 22 K HN 0.697 nan 8.250 nan 0.000 0.474 23 Q N 2.866 122.609 119.800 -0.095 0.000 2.323 23 Q HA 0.053 4.393 4.340 -0.000 0.000 0.257 23 Q C -1.087 174.852 176.000 -0.102 0.000 1.022 23 Q CA -0.119 55.636 55.803 -0.080 0.000 0.919 23 Q CB 0.202 28.893 28.738 -0.079 0.000 1.220 23 Q HN 0.322 nan 8.270 nan 0.000 0.427 24 W N 6.018 127.313 121.300 -0.008 0.000 2.253 24 W HA 0.117 4.777 4.660 -0.000 0.000 0.348 24 W C -1.629 174.888 176.519 -0.003 0.000 1.267 24 W CA -0.869 56.510 57.345 0.057 0.000 1.298 24 W CB 0.178 29.769 29.460 0.218 0.000 1.181 24 W HN 0.570 nan 8.180 nan 0.000 0.585 25 P HA 0.199 nan 4.420 nan 0.000 0.280 25 P C -0.985 176.391 177.300 0.126 0.000 1.244 25 P CA 0.165 63.327 63.100 0.103 0.000 0.784 25 P CB 0.863 32.600 31.700 0.063 0.000 0.913 26 L N 1.434 122.676 121.223 0.031 0.000 2.322 26 L HA 0.470 4.810 4.340 -0.000 0.000 0.269 26 L C 1.173 178.006 176.870 -0.062 0.000 1.012 26 L CA -0.838 53.991 54.840 -0.019 0.000 0.815 26 L CB 1.645 43.674 42.059 -0.050 0.000 1.295 26 L HN 0.287 nan 8.230 nan 0.000 0.438 27 T N -0.306 114.189 114.554 -0.098 0.000 2.899 27 T HA -0.013 4.337 4.350 -0.000 0.000 0.295 27 T C 1.082 175.720 174.700 -0.103 0.000 1.033 27 T CA -0.026 62.016 62.100 -0.097 0.000 1.084 27 T CB 0.931 69.733 68.868 -0.109 0.000 0.979 27 T HN 0.765 nan 8.240 nan 0.000 0.532 28 E N 1.502 121.656 120.200 -0.077 0.000 2.118 28 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 28 E C 1.848 178.381 176.600 -0.111 0.000 0.992 28 E CA 1.582 57.935 56.400 -0.078 0.000 0.804 28 E CB 0.027 29.698 29.700 -0.048 0.000 0.741 28 E HN 0.804 nan 8.360 nan 0.000 0.458 29 E N 0.609 120.742 120.200 -0.112 0.000 2.038 29 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 29 E C 1.854 178.227 176.600 -0.378 0.000 1.000 29 E CA 1.477 57.789 56.400 -0.146 0.000 0.803 29 E CB 0.064 29.738 29.700 -0.044 0.000 0.750 29 E HN 0.165 nan 8.360 nan 0.000 0.448 30 K N 0.068 120.220 120.400 -0.413 0.000 2.211 30 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 30 K C 2.229 178.599 176.600 -0.383 0.000 1.050 30 K CA 1.008 56.955 56.287 -0.566 0.000 0.945 30 K CB -0.009 32.255 32.500 -0.394 0.000 0.732 30 K HN 0.281 nan 8.250 nan 0.000 0.451 31 I N 1.334 121.759 120.570 -0.241 0.000 2.202 31 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 31 I C 2.133 178.153 176.117 -0.162 0.000 1.091 31 I CA 1.268 62.472 61.300 -0.161 0.000 1.368 31 I CB -0.220 37.715 38.000 -0.107 0.000 1.058 31 I HN 0.109 nan 8.210 nan 0.000 0.410 32 K N 1.081 121.379 120.400 -0.171 0.000 2.063 32 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 32 K C 2.273 178.773 176.600 -0.166 0.000 1.048 32 K CA 1.677 57.884 56.287 -0.134 0.000 0.928 32 K CB -0.309 32.130 32.500 -0.101 0.000 0.713 32 K HN 0.320 nan 8.250 nan 0.000 0.442 33 A N 1.485 124.109 122.820 -0.327 0.000 1.883 33 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 33 A C 2.152 179.622 177.584 -0.190 0.000 1.186 33 A CA 1.330 53.148 52.037 -0.366 0.000 0.624 33 A CB -0.684 17.710 19.000 -1.011 0.000 0.822 33 A HN 0.175 nan 8.150 nan 0.000 0.444 34 L N -0.412 120.697 121.223 -0.189 0.000 2.046 34 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 34 L C 2.699 179.551 176.870 -0.031 0.000 1.077 34 L CA 1.611 56.400 54.840 -0.085 0.000 0.747 34 L CB -0.503 41.518 42.059 -0.065 0.000 0.896 34 L HN 0.445 nan 8.230 nan 0.000 0.432 35 V N -1.711 118.184 119.914 -0.031 0.000 2.548 35 V HA -0.218 3.902 4.120 -0.000 0.000 0.249 35 V C 2.092 178.185 176.094 -0.001 0.000 1.055 35 V CA 1.725 64.031 62.300 0.010 0.000 1.065 35 V CB -0.083 31.745 31.823 0.009 0.000 0.681 35 V HN 0.466 nan 8.190 nan 0.000 0.462 36 E N 0.133 120.322 120.200 -0.018 0.000 2.028 36 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 36 E C 2.164 178.761 176.600 -0.005 0.000 0.988 36 E CA 1.999 58.397 56.400 -0.004 0.000 0.799 36 E CB -0.248 29.457 29.700 0.008 0.000 0.755 36 E HN 0.705 nan 8.360 nan 0.000 0.447 37 I N 0.643 121.210 120.570 -0.005 0.000 2.091 37 I HA -0.415 3.755 4.170 -0.000 0.000 0.239 37 I C 2.538 178.621 176.117 -0.055 0.000 1.061 37 I CA 1.037 62.333 61.300 -0.006 0.000 1.317 37 I CB -0.451 37.554 38.000 0.008 0.000 1.031 37 I HN 0.341 nan 8.210 nan 0.000 0.401 38 C N 0.434 119.685 119.300 -0.081 0.000 2.413 38 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 38 C C 3.005 177.880 174.990 -0.193 0.000 1.265 38 C CA 1.637 60.535 59.018 -0.200 0.000 1.752 38 C CB -1.271 26.334 27.740 -0.226 0.000 1.998 38 C HN 0.558 nan 8.230 nan 0.000 0.489 39 T N 0.399 114.912 114.554 -0.067 0.000 2.788 39 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 39 T C 1.729 176.401 174.700 -0.047 0.000 1.044 39 T CA 1.232 63.316 62.100 -0.028 0.000 1.139 39 T CB -0.220 68.652 68.868 0.007 0.000 0.867 39 T HN 0.539 nan 8.240 nan 0.000 0.454 40 E N 1.278 121.448 120.200 -0.050 0.000 2.047 40 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 40 E C 2.265 178.818 176.600 -0.078 0.000 0.987 40 E CA 0.863 57.238 56.400 -0.043 0.000 0.799 40 E CB -0.418 29.268 29.700 -0.022 0.000 0.752 40 E HN 0.524 nan 8.360 nan 0.000 0.449 41 M N 0.310 119.832 119.600 -0.129 0.000 2.144 41 M HA -0.209 4.270 4.480 -0.000 0.000 0.260 41 M C 2.277 178.470 176.300 -0.178 0.000 1.067 41 M CA 1.553 56.736 55.300 -0.194 0.000 1.095 41 M CB -0.456 31.974 32.600 -0.284 0.000 1.365 41 M HN 0.112 nan 8.290 nan 0.000 0.406 42 E N 0.972 121.076 120.200 -0.160 0.000 2.152 42 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 42 E C 1.783 178.357 176.600 -0.044 0.000 0.983 42 E CA 1.000 57.344 56.400 -0.093 0.000 0.818 42 E CB 0.178 29.865 29.700 -0.022 0.000 0.758 42 E HN 0.460 nan 8.360 nan 0.000 0.467 43 K N 0.543 120.921 120.400 -0.036 0.000 2.097 43 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 43 K C 1.657 178.246 176.600 -0.019 0.000 1.050 43 K CA 1.466 57.742 56.287 -0.018 0.000 0.938 43 K CB -0.016 32.477 32.500 -0.012 0.000 0.718 43 K HN 0.203 nan 8.250 nan 0.000 0.442 44 E N 0.117 120.299 120.200 -0.031 0.000 2.526 44 E HA -0.008 4.342 4.350 -0.000 0.000 0.198 44 E C 0.770 177.356 176.600 -0.023 0.000 1.091 44 E CA 0.288 56.675 56.400 -0.023 0.000 0.880 44 E CB 0.005 29.687 29.700 -0.030 0.000 0.873 44 E HN 0.495 nan 8.360 nan 0.000 0.527 45 G N 1.918 110.701 108.800 -0.028 0.000 2.175 45 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.265 45 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.265 45 G C 0.913 175.794 174.900 -0.031 0.000 0.979 45 G CA 0.959 46.048 45.100 -0.017 0.000 0.663 45 G HN 0.321 nan 8.290 nan 0.000 0.533 46 K N -0.391 119.958 120.400 -0.085 0.000 2.167 46 K HA 0.261 4.581 4.320 -0.000 0.000 0.203 46 K C 1.448 177.957 176.600 -0.152 0.000 1.052 46 K CA 1.386 57.600 56.287 -0.121 0.000 0.956 46 K CB 0.095 32.428 32.500 -0.279 0.000 0.735 46 K HN 0.812 nan 8.250 nan 0.000 0.451 47 I N -3.502 116.946 120.570 -0.204 0.000 2.934 47 I HA 0.429 4.599 4.170 -0.000 0.000 0.306 47 I C -1.001 175.073 176.117 -0.072 0.000 1.110 47 I CA -0.943 60.218 61.300 -0.233 0.000 1.019 47 I CB 2.580 40.309 38.000 -0.452 0.000 1.227 47 I HN -0.333 nan 8.210 nan 0.000 0.434 48 S N 2.012 117.730 115.700 0.029 0.000 2.536 48 S HA 0.466 4.936 4.470 -0.000 0.000 0.287 48 S C -0.771 173.902 174.600 0.121 0.000 1.101 48 S CA -0.816 57.437 58.200 0.088 0.000 0.950 48 S CB 1.932 65.142 63.200 0.018 0.000 1.056 48 S HN 0.534 nan 8.310 nan 0.000 0.481 49 K N 2.475 122.890 120.400 0.024 0.000 2.350 49 K HA 0.383 4.703 4.320 -0.000 0.000 0.279 49 K C 0.097 176.587 176.600 -0.183 0.000 1.027 49 K CA -0.000 56.140 56.287 -0.245 0.000 0.969 49 K CB 0.238 32.568 32.500 -0.283 0.000 0.954 49 K HN 0.561 nan 8.250 nan 0.000 0.474 50 I N -1.521 118.908 120.570 -0.235 0.000 3.023 50 I HA 0.665 4.835 4.170 -0.000 0.000 0.312 50 I C 0.379 176.394 176.117 -0.170 0.000 1.056 50 I CA -1.093 60.106 61.300 -0.169 0.000 1.033 50 I CB 1.762 39.671 38.000 -0.150 0.000 1.233 50 I HN 0.542 nan 8.210 nan 0.000 0.462 51 G N 0.690 109.410 108.800 -0.132 0.000 2.671 51 G HA2 0.549 4.509 3.960 -0.000 0.000 0.275 51 G HA3 0.549 4.509 3.960 -0.000 0.000 0.275 51 G C -1.933 172.893 174.900 -0.123 0.000 1.368 51 G CA -1.084 43.942 45.100 -0.123 0.000 1.044 51 G HN 0.602 nan 8.290 nan 0.000 0.543 52 P HA 0.011 nan 4.420 nan 0.000 0.236 52 P C 1.068 178.299 177.300 -0.116 0.000 1.177 52 P CA 0.621 63.654 63.100 -0.112 0.000 0.773 52 P CB 0.322 31.962 31.700 -0.099 0.000 0.878 53 E N -0.100 120.036 120.200 -0.107 0.000 2.516 53 E HA -0.076 4.274 4.350 -0.000 0.000 0.199 53 E C 0.076 176.594 176.600 -0.137 0.000 1.069 53 E CA 0.226 56.560 56.400 -0.110 0.000 0.876 53 E CB -0.726 28.921 29.700 -0.088 0.000 0.843 53 E HN 0.129 nan 8.360 nan 0.000 0.530 54 N N 1.950 120.563 118.700 -0.145 0.000 2.476 54 N HA 0.134 4.874 4.740 -0.000 0.000 0.257 54 N C -1.909 173.468 175.510 -0.223 0.000 0.970 54 N CA -1.913 51.040 53.050 -0.162 0.000 0.938 54 N CB 1.825 40.253 38.487 -0.097 0.000 1.144 54 N HN -0.113 nan 8.380 nan 0.000 0.500 55 P HA 0.088 nan 4.420 nan 0.000 0.261 55 P C -0.424 176.668 177.300 -0.347 0.000 1.268 55 P CA 0.159 63.014 63.100 -0.409 0.000 0.833 55 P CB 0.226 31.609 31.700 -0.528 0.000 1.231 56 Y N 0.848 121.125 120.300 -0.038 0.000 2.316 56 Y HA 0.463 5.013 4.550 -0.000 0.000 0.324 56 Y C 0.934 176.828 175.900 -0.011 0.000 1.267 56 Y CA -0.512 57.583 58.100 -0.008 0.000 1.311 56 Y CB 0.578 39.051 38.460 0.021 0.000 1.267 56 Y HN -0.116 nan 8.280 nan 0.000 0.516 57 N N -0.745 118.073 118.700 0.196 0.000 2.446 57 N HA 0.447 5.187 4.740 -0.000 0.000 0.272 57 N C -1.938 173.637 175.510 0.108 0.000 1.127 57 N CA -0.458 52.660 53.050 0.115 0.000 0.896 57 N CB 1.965 40.481 38.487 0.048 0.000 1.658 57 N HN 0.554 nan 8.380 nan 0.000 0.483 58 T N 2.781 117.394 114.554 0.100 0.000 2.921 58 T HA 0.516 4.866 4.350 -0.000 0.000 0.297 58 T C -2.803 171.887 174.700 -0.016 0.000 1.013 58 T CA -0.887 61.234 62.100 0.034 0.000 0.990 58 T CB 1.924 70.780 68.868 -0.020 0.000 1.023 58 T HN 0.330 nan 8.240 nan 0.000 0.447 59 P HA 0.210 nan 4.420 nan 0.000 0.267 59 P C -0.751 176.340 177.300 -0.349 0.000 1.200 59 P CA -0.364 62.628 63.100 -0.180 0.000 0.772 59 P CB 0.397 32.048 31.700 -0.082 0.000 0.855 60 V N -0.211 119.396 119.914 -0.511 0.000 2.914 60 V HA 0.754 4.873 4.120 -0.000 0.000 0.314 60 V C -0.799 174.843 176.094 -0.753 0.000 1.084 60 V CA -0.805 61.217 62.300 -0.463 0.000 0.963 60 V CB 1.744 33.434 31.823 -0.223 0.000 1.025 60 V HN 0.321 nan 8.190 nan 0.000 0.432 61 F N 0.352 120.272 119.950 -0.049 0.000 2.692 61 F HA 0.927 5.454 4.527 -0.000 0.000 0.320 61 F C 0.194 175.933 175.800 -0.102 0.000 1.123 61 F CA -0.514 57.428 58.000 -0.096 0.000 0.961 61 F CB 2.194 41.099 39.000 -0.159 0.000 1.383 61 F HN 0.880 nan 8.300 nan 0.000 0.483 62 A N 1.856 124.734 122.820 0.096 0.000 2.343 62 A HA 0.885 5.205 4.320 -0.000 0.000 0.308 62 A C -1.081 176.591 177.584 0.147 0.000 1.092 62 A CA -0.579 51.484 52.037 0.043 0.000 0.751 62 A CB 0.898 19.769 19.000 -0.216 0.000 1.203 62 A HN 0.741 nan 8.150 nan 0.000 0.452 63 I N -1.501 119.223 120.570 0.258 0.000 2.934 63 I HA 0.637 4.807 4.170 -0.000 0.000 0.306 63 I C -0.635 175.635 176.117 0.256 0.000 1.110 63 I CA -1.083 60.353 61.300 0.227 0.000 1.019 63 I CB 2.241 40.305 38.000 0.106 0.000 1.227 63 I HN 0.444 nan 8.210 nan 0.000 0.434 64 K N 3.371 123.797 120.400 0.044 0.000 2.234 64 K HA 0.388 4.708 4.320 -0.000 0.000 0.282 64 K C -0.320 176.219 176.600 -0.103 0.000 1.039 64 K CA -0.617 55.562 56.287 -0.180 0.000 0.928 64 K CB 1.530 33.775 32.500 -0.425 0.000 1.039 64 K HN 0.504 nan 8.250 nan 0.000 0.470 65 K N 1.833 122.174 120.400 -0.098 0.000 2.136 65 K HA 0.014 4.334 4.320 -0.000 0.000 0.237 65 K C -0.134 176.416 176.600 -0.082 0.000 1.048 65 K CA -0.093 56.154 56.287 -0.067 0.000 0.880 65 K CB 0.355 32.826 32.500 -0.048 0.000 1.105 65 K HN 0.503 nan 8.250 nan 0.000 0.507 66 K N 0.583 120.947 120.400 -0.060 0.000 2.489 66 K HA 0.049 4.369 4.320 -0.000 0.000 0.278 66 K C 0.439 177.003 176.600 -0.059 0.000 1.000 66 K CA 0.747 57.004 56.287 -0.050 0.000 1.012 66 K CB 0.023 32.506 32.500 -0.028 0.000 0.903 66 K HN 0.808 nan 8.250 nan 0.000 0.485 67 D N 0.711 121.078 120.400 -0.055 0.000 2.946 67 D HA -0.250 4.390 4.640 -0.000 0.000 0.202 67 D C 0.376 176.621 176.300 -0.092 0.000 1.068 67 D CA 1.268 55.233 54.000 -0.059 0.000 1.011 67 D CB -1.932 38.840 40.800 -0.046 0.000 1.105 67 D HN 0.952 nan 8.370 nan 0.000 0.425 68 S N -1.929 113.692 115.700 -0.131 0.000 3.748 68 S HA -0.220 4.250 4.470 -0.000 0.000 0.329 68 S C 1.604 176.077 174.600 -0.211 0.000 1.104 68 S CA 1.873 59.946 58.200 -0.212 0.000 0.954 68 S CB -2.438 60.638 63.200 -0.207 0.000 0.910 68 S HN 1.600 nan 8.310 nan 0.000 0.494 69 T N 0.383 114.844 114.554 -0.155 0.000 2.569 69 T HA -0.028 4.322 4.350 -0.000 0.000 0.263 69 T C 0.870 175.471 174.700 -0.166 0.000 1.074 69 T CA 0.948 62.974 62.100 -0.123 0.000 1.176 69 T CB -0.019 68.802 68.868 -0.078 0.000 0.863 69 T HN 0.356 nan 8.240 nan 0.000 0.410 70 K N -0.590 119.706 120.400 -0.172 0.000 2.533 70 K HA 0.307 4.627 4.320 -0.000 0.000 0.272 70 K C -1.458 175.049 176.600 -0.155 0.000 0.985 70 K CA -0.811 55.366 56.287 -0.184 0.000 0.876 70 K CB 1.446 33.931 32.500 -0.025 0.000 1.452 70 K HN 0.283 nan 8.250 nan 0.000 0.439 71 W N 1.541 122.836 121.300 -0.007 0.000 2.187 71 W HA 0.179 4.839 4.660 -0.000 0.000 0.348 71 W C 1.031 177.552 176.519 0.002 0.000 1.282 71 W CA 0.098 57.439 57.345 -0.007 0.000 1.271 71 W CB 0.353 29.808 29.460 -0.008 0.000 1.170 71 W HN 0.266 nan 8.180 nan 0.000 0.583 72 R N 2.581 123.277 120.500 0.327 0.000 2.575 72 R HA 0.261 4.601 4.340 -0.000 0.000 0.293 72 R C -0.866 175.537 176.300 0.173 0.000 0.983 72 R CA -0.977 55.239 56.100 0.194 0.000 0.887 72 R CB 1.297 31.673 30.300 0.127 0.000 1.184 72 R HN 0.521 nan 8.270 nan 0.000 0.445 73 K N 4.572 125.049 120.400 0.128 0.000 2.297 73 K HA 0.194 4.514 4.320 -0.000 0.000 0.286 73 K C -1.327 175.338 176.600 0.107 0.000 1.053 73 K CA -0.456 55.881 56.287 0.083 0.000 0.940 73 K CB 0.797 33.318 32.500 0.035 0.000 1.019 73 K HN 0.399 nan 8.250 nan 0.000 0.475 74 L N 5.828 127.123 121.223 0.120 0.000 2.342 74 L HA 0.310 4.650 4.340 -0.000 0.000 0.276 74 L C -1.431 175.526 176.870 0.144 0.000 0.997 74 L CA -0.595 54.347 54.840 0.170 0.000 0.838 74 L CB 1.724 43.919 42.059 0.227 0.000 1.224 74 L HN 0.376 nan 8.230 nan 0.000 0.416 75 V N 3.608 123.547 119.914 0.041 0.000 2.432 75 V HA 0.271 4.391 4.120 -0.000 0.000 0.275 75 V C -0.048 175.961 176.094 -0.141 0.000 1.043 75 V CA -0.585 61.587 62.300 -0.213 0.000 0.925 75 V CB 1.288 32.811 31.823 -0.500 0.000 0.985 75 V HN 0.706 nan 8.190 nan 0.000 0.466 76 D N 3.968 124.315 120.400 -0.088 0.000 2.517 76 D HA 0.187 4.827 4.640 -0.000 0.000 0.220 76 D C 0.221 176.492 176.300 -0.048 0.000 1.158 76 D CA -0.313 53.740 54.000 0.088 0.000 0.992 76 D CB 0.080 41.078 40.800 0.330 0.000 1.058 76 D HN 0.406 nan 8.370 nan 0.000 0.516 77 F N 1.871 121.914 119.950 0.153 0.000 2.676 77 F HA 0.255 4.782 4.527 -0.000 0.000 0.300 77 F C 2.090 177.958 175.800 0.113 0.000 1.160 77 F CA -0.313 57.767 58.000 0.133 0.000 1.401 77 F CB 0.007 39.117 39.000 0.182 0.000 1.037 77 F HN 0.177 nan 8.300 nan 0.000 0.522 78 R N 0.332 120.954 120.500 0.203 0.000 2.115 78 R HA -0.250 4.090 4.340 -0.000 0.000 0.239 78 R C 2.085 178.453 176.300 0.114 0.000 1.133 78 R CA 2.038 58.204 56.100 0.110 0.000 0.935 78 R CB -0.383 29.903 30.300 -0.023 0.000 0.853 78 R HN 0.144 nan 8.270 nan 0.000 0.433 79 E N 0.708 120.969 120.200 0.102 0.000 2.058 79 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 79 E C 1.765 178.427 176.600 0.103 0.000 0.997 79 E CA 1.012 57.463 56.400 0.084 0.000 0.801 79 E CB -0.254 29.491 29.700 0.073 0.000 0.746 79 E HN 0.133 nan 8.360 nan 0.000 0.450 80 L N 0.845 122.167 121.223 0.164 0.000 2.083 80 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 80 L C 1.578 178.551 176.870 0.171 0.000 1.083 80 L CA 1.724 56.640 54.840 0.126 0.000 0.752 80 L CB -0.683 41.481 42.059 0.174 0.000 0.899 80 L HN 0.111 nan 8.230 nan 0.000 0.433 81 N N -0.002 118.841 118.700 0.240 0.000 2.120 81 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 81 N C 1.830 177.428 175.510 0.146 0.000 1.024 81 N CA 1.241 54.427 53.050 0.228 0.000 0.852 81 N CB -0.174 38.423 38.487 0.183 0.000 1.003 81 N HN 0.408 nan 8.380 nan 0.000 0.424 82 K N 0.571 121.035 120.400 0.107 0.000 2.283 82 K HA 0.045 4.365 4.320 -0.000 0.000 0.202 82 K C 1.623 178.262 176.600 0.066 0.000 1.048 82 K CA 0.736 57.066 56.287 0.071 0.000 0.948 82 K CB 0.171 32.697 32.500 0.043 0.000 0.742 82 K HN 0.106 nan 8.250 nan 0.000 0.458 83 R N -0.749 119.788 120.500 0.061 0.000 2.280 83 R HA 0.005 4.345 4.340 -0.000 0.000 0.195 83 R C 1.655 177.987 176.300 0.054 0.000 0.935 83 R CA 1.099 57.212 56.100 0.022 0.000 1.033 83 R CB 0.457 30.730 30.300 -0.045 0.000 0.964 83 R HN 0.279 nan 8.270 nan 0.000 0.489 84 T N -2.821 111.801 114.554 0.114 0.000 3.330 84 T HA -0.058 4.292 4.350 -0.000 0.000 0.185 84 T C 1.624 176.446 174.700 0.203 0.000 0.874 84 T CA -0.406 61.771 62.100 0.128 0.000 1.268 84 T CB -0.567 68.409 68.868 0.180 0.000 1.866 84 T HN -0.164 nan 8.240 nan 0.000 0.395 85 Q N 1.464 121.372 119.800 0.180 0.000 2.274 85 Q HA -0.339 4.001 4.340 -0.000 0.000 0.217 85 Q C 1.675 177.810 176.000 0.224 0.000 1.008 85 Q CA 2.583 58.499 55.803 0.188 0.000 0.925 85 Q CB -1.056 27.702 28.738 0.032 0.000 0.957 85 Q HN 0.589 nan 8.270 nan 0.000 0.416 86 D N -1.017 119.503 120.400 0.200 0.000 2.228 86 D HA -0.152 4.488 4.640 -0.000 0.000 0.203 86 D C 0.455 176.950 176.300 0.324 0.000 0.988 86 D CA 0.745 54.861 54.000 0.195 0.000 0.864 86 D CB -0.176 40.707 40.800 0.138 0.000 0.928 86 D HN 0.235 nan 8.370 nan 0.000 0.469 87 F N -1.253 118.810 119.950 0.189 0.000 2.850 87 F HA 0.266 4.793 4.527 -0.000 0.000 0.306 87 F C -0.522 175.497 175.800 0.364 0.000 1.162 87 F CA -0.636 57.493 58.000 0.216 0.000 1.327 87 F CB -0.067 39.054 39.000 0.203 0.000 0.953 87 F HN -0.105 nan 8.300 nan 0.000 0.507 88 W N 0.131 121.387 121.300 -0.075 0.000 1.327 88 W HA 0.259 4.918 4.660 -0.000 0.000 0.236 88 W C 1.206 177.641 176.519 -0.140 0.000 0.833 88 W CA -0.562 56.678 57.345 -0.176 0.000 1.639 88 W CB -0.299 29.047 29.460 -0.191 0.000 0.932 88 W HN 0.220 nan 8.180 nan 0.000 0.428 89 E N -1.013 119.201 120.200 0.023 0.000 2.508 89 E HA 0.075 4.425 4.350 -0.000 0.000 0.217 89 E C 0.786 177.375 176.600 -0.018 0.000 0.896 89 E CA 0.582 56.999 56.400 0.028 0.000 1.118 89 E CB 0.644 30.399 29.700 0.093 0.000 1.133 89 E HN -0.009 nan 8.360 nan 0.000 0.526 90 V N 0.950 120.813 119.914 -0.085 0.000 2.735 90 V HA -0.028 4.092 4.120 -0.000 0.000 0.234 90 V C 2.196 178.088 176.094 -0.337 0.000 1.121 90 V CA 0.901 63.116 62.300 -0.141 0.000 1.160 90 V CB -0.112 31.697 31.823 -0.023 0.000 0.908 90 V HN 0.152 nan 8.190 nan 0.000 0.495 91 Q N -0.058 119.364 119.800 -0.630 0.000 2.084 91 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 91 Q C 1.368 177.019 176.000 -0.583 0.000 0.978 91 Q CA 1.414 56.809 55.803 -0.680 0.000 0.844 91 Q CB 0.076 28.228 28.738 -0.977 0.000 0.898 91 Q HN 0.471 nan 8.270 nan 0.000 0.426 92 L N -0.091 120.762 121.223 -0.617 0.000 3.267 92 L HA 0.305 4.645 4.340 -0.000 0.000 0.289 92 L C 0.652 177.364 176.870 -0.262 0.000 1.260 92 L CA -0.763 53.801 54.840 -0.460 0.000 1.034 92 L CB 0.714 42.407 42.059 -0.609 0.000 1.413 92 L HN 0.064 nan 8.230 nan 0.000 0.594 93 G N 1.015 109.697 108.800 -0.197 0.000 2.905 93 G HA2 0.072 4.032 3.960 -0.000 0.000 0.233 93 G HA3 0.072 4.032 3.960 -0.000 0.000 0.233 93 G C -0.258 174.620 174.900 -0.036 0.000 1.243 93 G CA 0.079 45.130 45.100 -0.082 0.000 0.856 93 G HN 0.208 nan 8.290 nan 0.000 0.594 94 I N 2.749 123.342 120.570 0.039 0.000 2.439 94 I HA 0.222 4.392 4.170 -0.000 0.000 0.283 94 I C -1.761 174.475 176.117 0.198 0.000 1.023 94 I CA -1.724 59.634 61.300 0.096 0.000 1.100 94 I CB 2.150 40.206 38.000 0.093 0.000 1.238 94 I HN 0.404 nan 8.210 nan 0.000 0.445 95 P HA -0.046 nan 4.420 nan 0.000 0.266 95 P C -0.729 176.704 177.300 0.222 0.000 1.195 95 P CA 0.200 63.397 63.100 0.161 0.000 0.768 95 P CB 0.725 32.475 31.700 0.083 0.000 0.838 96 H N 4.828 123.917 119.070 0.032 0.000 2.640 96 H HA 0.209 4.764 4.556 -0.000 0.000 0.297 96 H C -1.758 173.440 175.328 -0.217 0.000 1.073 96 H CA -1.891 54.029 56.048 -0.214 0.000 1.305 96 H CB 0.880 30.542 29.762 -0.166 0.000 1.404 96 H HN 0.290 nan 8.280 nan 0.000 0.459 97 P HA 0.051 nan 4.420 nan 0.000 0.269 97 P C 0.415 177.334 177.300 -0.634 0.000 1.263 97 P CA -0.197 62.612 63.100 -0.484 0.000 0.813 97 P CB 0.743 32.255 31.700 -0.314 0.000 0.868 98 A N 3.585 126.162 122.820 -0.405 0.000 2.259 98 A HA 0.055 4.375 4.320 -0.000 0.000 0.212 98 A C 1.947 179.394 177.584 -0.228 0.000 1.178 98 A CA 1.293 53.148 52.037 -0.304 0.000 0.734 98 A CB -0.760 18.156 19.000 -0.141 0.000 0.774 98 A HN 0.606 nan 8.150 nan 0.000 0.481 99 G N -1.261 107.409 108.800 -0.215 0.000 2.921 99 G HA2 0.187 4.147 3.960 -0.000 0.000 0.213 99 G HA3 0.187 4.147 3.960 -0.000 0.000 0.213 99 G C 1.152 175.957 174.900 -0.158 0.000 1.143 99 G CA 0.521 45.529 45.100 -0.152 0.000 0.764 99 G HN 0.389 nan 8.290 nan 0.000 0.542 100 L N 1.902 123.005 121.223 -0.200 0.000 2.129 100 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 100 L C 2.805 179.574 176.870 -0.168 0.000 1.087 100 L CA 2.327 57.075 54.840 -0.153 0.000 0.757 100 L CB -0.312 41.646 42.059 -0.168 0.000 0.896 100 L HN 0.421 nan 8.230 nan 0.000 0.434 101 K N -1.184 119.096 120.400 -0.201 0.000 2.211 101 K HA -0.165 4.155 4.320 -0.000 0.000 0.203 101 K C 1.907 178.351 176.600 -0.260 0.000 1.050 101 K CA 1.448 57.589 56.287 -0.243 0.000 0.945 101 K CB -0.336 32.039 32.500 -0.207 0.000 0.732 101 K HN 0.218 nan 8.250 nan 0.000 0.451 102 K N 0.963 121.252 120.400 -0.185 0.000 2.366 102 K HA 0.058 4.378 4.320 -0.000 0.000 0.198 102 K C 0.235 176.746 176.600 -0.148 0.000 1.044 102 K CA 0.317 56.512 56.287 -0.154 0.000 0.973 102 K CB 0.185 32.621 32.500 -0.108 0.000 0.767 102 K HN 0.005 nan 8.250 nan 0.000 0.475 103 K N 1.087 121.399 120.400 -0.146 0.000 2.402 103 K HA -0.094 4.226 4.320 -0.000 0.000 0.265 103 K C 0.873 177.383 176.600 -0.150 0.000 0.978 103 K CA 0.556 56.773 56.287 -0.116 0.000 0.913 103 K CB 0.401 32.851 32.500 -0.084 0.000 0.954 103 K HN -0.035 nan 8.250 nan 0.000 0.511 104 K N -0.189 120.145 120.400 -0.111 0.000 2.284 104 K HA 0.051 4.371 4.320 -0.000 0.000 0.198 104 K C -0.238 176.305 176.600 -0.095 0.000 1.048 104 K CA 0.421 56.655 56.287 -0.089 0.000 0.987 104 K CB 0.506 32.979 32.500 -0.046 0.000 0.800 104 K HN 0.403 nan 8.250 nan 0.000 0.486 105 S N -0.131 115.436 115.700 -0.222 0.000 2.536 105 S HA 0.451 4.921 4.470 -0.000 0.000 0.271 105 S C -1.597 172.806 174.600 -0.328 0.000 1.134 105 S CA -0.800 57.128 58.200 -0.454 0.000 0.897 105 S CB 2.468 65.240 63.200 -0.714 0.000 1.094 105 S HN -0.084 nan 8.310 nan 0.000 0.473 106 V N 2.716 122.484 119.914 -0.243 0.000 2.524 106 V HA 0.504 4.624 4.120 -0.000 0.000 0.297 106 V C -0.226 175.952 176.094 0.141 0.000 1.035 106 V CA -0.528 61.797 62.300 0.042 0.000 0.867 106 V CB 1.933 33.806 31.823 0.084 0.000 1.004 106 V HN 0.900 nan 8.190 nan 0.000 0.426 107 T N 3.981 118.686 114.554 0.251 0.000 2.929 107 T HA 0.647 4.997 4.350 -0.000 0.000 0.284 107 T C -0.335 174.426 174.700 0.102 0.000 1.014 107 T CA -0.434 61.784 62.100 0.196 0.000 1.051 107 T CB 1.878 70.858 68.868 0.187 0.000 1.028 107 T HN 0.375 nan 8.240 nan 0.000 0.485 108 V N 3.666 123.605 119.914 0.042 0.000 2.378 108 V HA 0.460 4.580 4.120 -0.000 0.000 0.288 108 V C -0.410 175.596 176.094 -0.147 0.000 1.016 108 V CA -0.781 61.405 62.300 -0.190 0.000 0.840 108 V CB 1.006 32.671 31.823 -0.265 0.000 0.994 108 V HN 0.669 nan 8.190 nan 0.000 0.431 109 L N 3.302 124.418 121.223 -0.179 0.000 2.317 109 L HA 0.536 4.876 4.340 -0.000 0.000 0.281 109 L C -0.191 176.588 176.870 -0.153 0.000 1.024 109 L CA -0.573 54.190 54.840 -0.128 0.000 0.810 109 L CB 1.907 43.906 42.059 -0.101 0.000 1.240 109 L HN 0.611 nan 8.230 nan 0.000 0.427 110 D N 2.243 122.562 120.400 -0.135 0.000 2.374 110 D HA 0.114 4.754 4.640 -0.000 0.000 0.240 110 D C 0.086 176.277 176.300 -0.181 0.000 1.229 110 D CA 0.066 53.975 54.000 -0.152 0.000 0.895 110 D CB 1.354 42.074 40.800 -0.134 0.000 1.046 110 D HN 0.165 nan 8.370 nan 0.000 0.498 111 V N 4.180 123.960 119.914 -0.224 0.000 3.271 111 V HA 0.273 4.393 4.120 -0.000 0.000 0.327 111 V C 1.832 177.591 176.094 -0.558 0.000 1.389 111 V CA 0.583 62.707 62.300 -0.293 0.000 1.156 111 V CB 0.266 31.968 31.823 -0.202 0.000 1.103 111 V HN 0.767 nan 8.190 nan 0.000 0.453 112 G N 0.098 108.560 108.800 -0.562 0.000 2.442 112 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 112 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 112 G C 1.097 175.416 174.900 -0.969 0.000 1.141 112 G CA 1.115 45.715 45.100 -0.834 0.000 0.763 112 G HN 0.559 nan 8.290 nan 0.000 0.554 113 D N 1.147 121.154 120.400 -0.654 0.000 2.265 113 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 113 D C 2.740 178.716 176.300 -0.540 0.000 0.977 113 D CA 0.956 54.610 54.000 -0.576 0.000 0.871 113 D CB -0.262 40.381 40.800 -0.262 0.000 0.925 113 D HN 0.348 nan 8.370 nan 0.000 0.485 114 A N 0.988 123.416 122.820 -0.653 0.000 1.884 114 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 114 A C 2.050 179.280 177.584 -0.590 0.000 1.197 114 A CA 1.448 53.099 52.037 -0.644 0.000 0.637 114 A CB -1.420 16.995 19.000 -0.975 0.000 0.827 114 A HN 0.378 nan 8.150 nan 0.000 0.450 115 Y N -1.619 118.272 120.300 -0.681 0.000 2.096 115 Y HA -0.301 4.249 4.550 -0.000 0.000 0.278 115 Y C 2.090 177.966 175.900 -0.040 0.000 1.192 115 Y CA 0.789 58.641 58.100 -0.415 0.000 1.143 115 Y CB -0.648 37.602 38.460 -0.351 0.000 0.963 115 Y HN 0.317 nan 8.280 nan 0.000 0.505 116 F N 0.539 120.536 119.950 0.078 0.000 2.549 116 F HA -0.180 4.347 4.527 -0.000 0.000 0.295 116 F C 2.110 177.969 175.800 0.098 0.000 1.124 116 F CA 0.957 59.018 58.000 0.103 0.000 1.482 116 F CB -1.244 37.803 39.000 0.078 0.000 1.108 116 F HN 0.090 nan 8.300 nan 0.000 0.602 117 S N -2.636 113.220 115.700 0.260 0.000 2.540 117 S HA 0.222 4.692 4.470 -0.000 0.000 0.222 117 S C 0.246 174.977 174.600 0.219 0.000 1.008 117 S CA -0.237 58.091 58.200 0.213 0.000 0.939 117 S CB -0.162 63.148 63.200 0.182 0.000 0.865 117 S HN -0.114 nan 8.310 nan 0.000 0.499 118 V N 5.545 125.608 119.914 0.248 0.000 2.364 118 V HA 0.424 4.544 4.120 -0.000 0.000 0.272 118 V C -2.237 173.981 176.094 0.207 0.000 1.036 118 V CA -2.115 60.329 62.300 0.240 0.000 0.880 118 V CB 0.931 32.931 31.823 0.294 0.000 0.991 118 V HN 0.310 nan 8.190 nan 0.000 0.460 119 P HA 0.110 nan 4.420 nan 0.000 0.268 119 P C -0.641 176.753 177.300 0.157 0.000 1.205 119 P CA -0.318 62.875 63.100 0.155 0.000 0.771 119 P CB 1.433 33.207 31.700 0.123 0.000 0.858 120 L N 2.845 124.166 121.223 0.164 0.000 2.312 120 L HA 0.333 4.673 4.340 -0.000 0.000 0.281 120 L C 0.245 177.197 176.870 0.136 0.000 1.070 120 L CA -0.457 54.480 54.840 0.161 0.000 0.805 120 L CB 0.411 42.584 42.059 0.189 0.000 1.174 120 L HN 0.282 nan 8.230 nan 0.000 0.434 121 D N 2.910 123.382 120.400 0.120 0.000 2.586 121 D HA -0.113 4.527 4.640 -0.000 0.000 0.234 121 D C 0.919 177.298 176.300 0.132 0.000 1.132 121 D CA 0.811 54.880 54.000 0.114 0.000 0.860 121 D CB 0.779 41.638 40.800 0.097 0.000 1.159 121 D HN 0.726 nan 8.370 nan 0.000 0.490 122 E N 2.144 122.403 120.200 0.099 0.000 2.209 122 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 122 E C 0.681 177.318 176.600 0.061 0.000 0.993 122 E CA 0.994 57.439 56.400 0.074 0.000 0.819 122 E CB 0.154 29.885 29.700 0.053 0.000 0.745 122 E HN 0.569 nan 8.360 nan 0.000 0.477 123 D N -0.731 119.723 120.400 0.090 0.000 2.349 123 D HA -0.051 4.589 4.640 -0.000 0.000 0.224 123 D C 0.988 177.342 176.300 0.090 0.000 1.029 123 D CA 0.385 54.427 54.000 0.069 0.000 0.879 123 D CB 0.101 40.961 40.800 0.099 0.000 0.906 123 D HN 0.132 nan 8.370 nan 0.000 0.528 124 F N 1.300 121.229 119.950 -0.036 0.000 2.622 124 F HA 0.137 4.664 4.527 -0.000 0.000 0.288 124 F C 2.008 177.742 175.800 -0.110 0.000 1.120 124 F CA 0.011 58.001 58.000 -0.016 0.000 1.423 124 F CB 0.316 39.290 39.000 -0.044 0.000 1.127 124 F HN -0.271 nan 8.300 nan 0.000 0.588 125 R N 0.855 121.356 120.500 0.002 0.000 2.162 125 R HA -0.330 4.010 4.340 -0.000 0.000 0.245 125 R C 2.218 178.411 176.300 -0.178 0.000 1.129 125 R CA 2.223 58.304 56.100 -0.032 0.000 0.940 125 R CB -1.097 29.214 30.300 0.019 0.000 0.875 125 R HN 0.279 nan 8.270 nan 0.000 0.437 126 K N 0.597 120.826 120.400 -0.285 0.000 2.148 126 K HA -0.257 4.063 4.320 -0.000 0.000 0.213 126 K C 1.691 178.059 176.600 -0.387 0.000 1.050 126 K CA 2.243 58.323 56.287 -0.346 0.000 0.932 126 K CB -0.323 31.868 32.500 -0.515 0.000 0.717 126 K HN 0.272 nan 8.250 nan 0.000 0.462 127 Y N 0.506 120.516 120.300 -0.482 0.000 2.583 127 Y HA -0.018 4.532 4.550 -0.000 0.000 0.293 127 Y C 2.097 177.778 175.900 -0.365 0.000 1.157 127 Y CA 1.158 58.868 58.100 -0.649 0.000 1.315 127 Y CB -0.150 37.657 38.460 -1.089 0.000 1.021 127 Y HN 0.294 nan 8.280 nan 0.000 0.536 128 T N -2.767 111.754 114.554 -0.054 0.000 3.122 128 T HA 0.499 4.849 4.350 -0.000 0.000 0.250 128 T C 0.909 175.848 174.700 0.398 0.000 1.067 128 T CA -0.023 62.224 62.100 0.246 0.000 0.966 128 T CB -0.496 68.572 68.868 0.334 0.000 1.002 128 T HN 0.191 nan 8.240 nan 0.000 0.542 129 A N 1.885 124.832 122.820 0.212 0.000 2.561 129 A HA 0.499 4.819 4.320 -0.000 0.000 0.234 129 A C -0.014 177.705 177.584 0.225 0.000 1.055 129 A CA -0.210 51.914 52.037 0.146 0.000 0.756 129 A CB -0.575 18.457 19.000 0.054 0.000 0.986 129 A HN 0.806 nan 8.150 nan 0.000 0.505 130 F N -1.090 118.898 119.950 0.063 0.000 2.626 130 F HA 0.773 5.300 4.527 -0.000 0.000 0.311 130 F C -0.410 175.396 175.800 0.009 0.000 1.088 130 F CA -0.926 57.085 58.000 0.019 0.000 0.949 130 F CB 1.308 40.313 39.000 0.007 0.000 1.322 130 F HN 0.312 nan 8.300 nan 0.000 0.461 131 T N 3.130 117.705 114.554 0.035 0.000 2.809 131 T HA 0.493 4.843 4.350 -0.000 0.000 0.284 131 T C -0.795 173.924 174.700 0.032 0.000 0.992 131 T CA -0.243 61.819 62.100 -0.062 0.000 0.957 131 T CB 1.162 69.987 68.868 -0.073 0.000 0.942 131 T HN 0.798 nan 8.240 nan 0.000 0.439 132 I N 6.018 126.610 120.570 0.035 0.000 2.379 132 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 132 I C -2.258 173.845 176.117 -0.023 0.000 1.063 132 I CA -2.503 58.828 61.300 0.053 0.000 1.351 132 I CB 0.268 38.332 38.000 0.106 0.000 1.410 132 I HN 0.282 nan 8.210 nan 0.000 0.505 133 P HA 0.068 nan 4.420 nan 0.000 0.271 133 P C -0.786 176.482 177.300 -0.054 0.000 1.233 133 P CA -0.351 62.716 63.100 -0.054 0.000 0.789 133 P CB 0.748 32.415 31.700 -0.054 0.000 0.951 134 S N 0.458 116.124 115.700 -0.057 0.000 2.482 134 S HA 0.454 4.924 4.470 -0.000 0.000 0.303 134 S C 0.074 174.645 174.600 -0.048 0.000 1.091 134 S CA -0.942 57.226 58.200 -0.053 0.000 1.057 134 S CB -0.044 63.122 63.200 -0.056 0.000 1.031 134 S HN 0.242 nan 8.310 nan 0.000 0.485 135 I N 4.488 125.032 120.570 -0.044 0.000 2.618 135 I HA 0.072 4.242 4.170 -0.000 0.000 0.284 135 I C 1.152 177.248 176.117 -0.036 0.000 1.146 135 I CA 0.282 61.558 61.300 -0.039 0.000 1.425 135 I CB 0.029 38.007 38.000 -0.036 0.000 1.383 135 I HN 0.968 nan 8.210 nan 0.000 0.562 136 N N 5.289 123.968 118.700 -0.034 0.000 2.741 136 N HA -0.284 4.456 4.740 -0.000 0.000 0.251 136 N C 0.072 175.561 175.510 -0.036 0.000 1.112 136 N CA 1.151 54.182 53.050 -0.031 0.000 0.750 136 N CB -0.989 37.482 38.487 -0.026 0.000 1.119 136 N HN 0.823 nan 8.380 nan 0.000 0.561 137 N N -1.144 117.530 118.700 -0.042 0.000 2.735 137 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 137 N C 0.271 175.755 175.510 -0.044 0.000 1.083 137 N CA 1.329 54.351 53.050 -0.047 0.000 0.703 137 N CB -1.021 37.437 38.487 -0.048 0.000 1.005 137 N HN 0.740 nan 8.380 nan 0.000 0.550 138 E N -0.601 119.575 120.200 -0.041 0.000 2.112 138 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 138 E C 0.712 177.286 176.600 -0.044 0.000 0.979 138 E CA 1.226 57.603 56.400 -0.039 0.000 0.814 138 E CB 0.260 29.940 29.700 -0.034 0.000 0.762 138 E HN 0.567 nan 8.360 nan 0.000 0.460 139 T N -1.568 112.956 114.554 -0.050 0.000 2.908 139 T HA 0.224 4.574 4.350 -0.000 0.000 0.290 139 T C -1.907 172.754 174.700 -0.066 0.000 1.034 139 T CA -1.799 60.267 62.100 -0.057 0.000 1.010 139 T CB 1.625 70.459 68.868 -0.057 0.000 1.068 139 T HN -0.216 nan 8.240 nan 0.000 0.481 140 P HA 0.028 nan 4.420 nan 0.000 0.216 140 P C 0.824 178.066 177.300 -0.096 0.000 1.154 140 P CA 1.614 64.663 63.100 -0.085 0.000 0.865 140 P CB -0.496 31.149 31.700 -0.092 0.000 0.789 141 G N -0.396 108.342 108.800 -0.103 0.000 2.764 141 G HA2 0.028 3.988 3.960 -0.000 0.000 0.678 141 G HA3 0.028 3.988 3.960 -0.000 0.000 0.678 141 G C -0.935 173.871 174.900 -0.157 0.000 1.341 141 G CA -0.796 44.237 45.100 -0.112 0.000 0.836 141 G HN 0.154 nan 8.290 nan 0.000 0.632 142 I N 1.700 122.170 120.570 -0.167 0.000 2.395 142 I HA 0.471 4.640 4.170 -0.000 0.000 0.289 142 I C 0.966 176.841 176.117 -0.402 0.000 1.023 142 I CA -0.310 60.819 61.300 -0.286 0.000 1.350 142 I CB 1.196 39.057 38.000 -0.232 0.000 1.409 142 I HN 0.342 nan 8.210 nan 0.000 0.507 143 R N 5.587 125.753 120.500 -0.556 0.000 2.494 143 R HA 0.621 4.961 4.340 -0.000 0.000 0.305 143 R C -1.584 174.260 176.300 -0.760 0.000 0.959 143 R CA -0.705 55.060 56.100 -0.559 0.000 0.864 143 R CB 1.784 31.875 30.300 -0.349 0.000 1.159 143 R HN 0.439 nan 8.270 nan 0.000 0.446 144 Y N 0.444 120.354 120.300 -0.651 0.000 2.605 144 Y HA 0.293 4.843 4.550 -0.000 0.000 0.343 144 Y C -0.128 175.456 175.900 -0.526 0.000 1.036 144 Y CA -0.932 56.800 58.100 -0.615 0.000 1.065 144 Y CB 2.178 40.172 38.460 -0.776 0.000 1.288 144 Y HN 0.467 nan 8.280 nan 0.000 0.481 145 Q N 0.022 119.781 119.800 -0.069 0.000 2.451 145 Q HA 0.535 4.875 4.340 -0.000 0.000 0.281 145 Q C -2.061 173.966 176.000 0.045 0.000 1.099 145 Q CA -1.084 54.743 55.803 0.040 0.000 0.806 145 Q CB 2.199 30.943 28.738 0.009 0.000 1.419 145 Q HN 0.679 nan 8.270 nan 0.000 0.427 146 Y N 1.195 121.608 120.300 0.190 0.000 2.309 146 Y HA 0.192 4.742 4.550 -0.000 0.000 0.327 146 Y C 0.599 176.558 175.900 0.100 0.000 1.172 146 Y CA 0.383 58.580 58.100 0.161 0.000 1.280 146 Y CB 1.358 39.932 38.460 0.190 0.000 1.234 146 Y HN 0.798 nan 8.280 nan 0.000 0.512 147 N N 0.420 119.237 118.700 0.196 0.000 2.322 147 N HA 0.103 4.843 4.740 -0.000 0.000 0.181 147 N C -0.757 174.870 175.510 0.195 0.000 1.088 147 N CA 0.093 53.232 53.050 0.149 0.000 0.885 147 N CB 0.773 39.308 38.487 0.081 0.000 1.013 147 N HN 0.340 nan 8.380 nan 0.000 0.472 148 V N -1.652 118.429 119.914 0.280 0.000 3.126 148 V HA 0.503 4.623 4.120 -0.000 0.000 0.314 148 V C -0.242 176.046 176.094 0.324 0.000 1.138 148 V CA -1.381 61.091 62.300 0.286 0.000 1.034 148 V CB 1.309 33.311 31.823 0.299 0.000 1.075 148 V HN -0.094 nan 8.190 nan 0.000 0.442 149 L N 2.368 123.763 121.223 0.287 0.000 2.513 149 L HA 0.332 4.672 4.340 -0.000 0.000 0.272 149 L C -2.158 174.857 176.870 0.241 0.000 1.187 149 L CA -1.013 53.968 54.840 0.235 0.000 0.895 149 L CB -0.034 42.102 42.059 0.129 0.000 1.147 149 L HN 0.506 nan 8.230 nan 0.000 0.483 150 P HA 0.168 nan 4.420 nan 0.000 0.278 150 P C -0.245 177.116 177.300 0.103 0.000 1.258 150 P CA -0.581 62.404 63.100 -0.192 0.000 0.811 150 P CB 0.794 32.078 31.700 -0.695 0.000 1.063 151 Q N 0.459 120.389 119.800 0.217 0.000 2.096 151 Q HA 0.016 4.356 4.340 -0.000 0.000 0.197 151 Q C 1.706 177.858 176.000 0.253 0.000 0.964 151 Q CA 1.500 57.438 55.803 0.225 0.000 0.838 151 Q CB -0.488 28.321 28.738 0.117 0.000 0.906 151 Q HN 0.630 nan 8.270 nan 0.000 0.444 152 G N -0.539 108.494 108.800 0.389 0.000 3.448 152 G HA2 0.021 3.981 3.960 -0.000 0.000 0.261 152 G HA3 0.021 3.981 3.960 -0.000 0.000 0.261 152 G C -1.026 174.093 174.900 0.364 0.000 1.173 152 G CA -0.544 44.794 45.100 0.398 0.000 0.835 152 G HN 0.151 nan 8.290 nan 0.000 0.534 153 W N 1.611 122.813 121.300 -0.163 0.000 2.316 153 W HA 0.459 5.119 4.660 -0.000 0.000 0.308 153 W C 0.860 177.214 176.519 -0.274 0.000 1.106 153 W CA -1.872 55.211 57.345 -0.437 0.000 1.262 153 W CB 0.913 29.842 29.460 -0.884 0.000 1.233 153 W HN -0.002 nan 8.180 nan 0.000 0.447 154 K N 3.196 123.259 120.400 -0.562 0.000 2.442 154 K HA -0.122 4.198 4.320 -0.000 0.000 0.200 154 K C 1.885 177.896 176.600 -0.982 0.000 1.045 154 K CA 1.267 57.175 56.287 -0.632 0.000 0.937 154 K CB -0.058 32.244 32.500 -0.329 0.000 0.757 154 K HN 0.741 nan 8.250 nan 0.000 0.474 155 G N 0.108 107.616 108.800 -2.154 0.000 2.551 155 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.216 155 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.216 155 G C 1.382 175.502 174.900 -1.300 0.000 1.137 155 G CA 0.078 43.984 45.100 -1.991 0.000 0.798 155 G HN 0.134 nan 8.290 nan 0.000 0.536 156 S N 1.669 116.655 115.700 -1.189 0.000 2.348 156 S HA -0.071 4.399 4.470 -0.000 0.000 0.221 156 S C 0.262 174.373 174.600 -0.815 0.000 1.033 156 S CA 1.550 59.242 58.200 -0.846 0.000 1.010 156 S CB -0.749 61.857 63.200 -0.990 0.000 0.891 156 S HN 0.373 nan 8.310 nan 0.000 0.442 157 P HA -0.010 nan 4.420 nan 0.000 0.217 157 P C 1.265 178.448 177.300 -0.194 0.000 1.150 157 P CA 1.418 64.313 63.100 -0.341 0.000 0.832 157 P CB -0.148 31.432 31.700 -0.200 0.000 0.787 158 A N -0.156 122.515 122.820 -0.249 0.000 1.978 158 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 158 A C 2.317 179.838 177.584 -0.105 0.000 1.170 158 A CA 1.426 53.370 52.037 -0.155 0.000 0.636 158 A CB -1.452 17.488 19.000 -0.100 0.000 0.810 158 A HN 0.176 nan 8.150 nan 0.000 0.448 159 I N -2.988 117.541 120.570 -0.069 0.000 2.585 159 I HA -0.023 4.147 4.170 -0.000 0.000 0.254 159 I C 2.052 178.202 176.117 0.054 0.000 1.129 159 I CA 0.560 61.868 61.300 0.013 0.000 1.455 159 I CB -0.074 37.974 38.000 0.080 0.000 1.111 159 I HN 0.351 nan 8.210 nan 0.000 0.433 160 F N 1.675 121.561 119.950 -0.108 0.000 2.502 160 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 160 F C 2.443 178.232 175.800 -0.017 0.000 1.111 160 F CA 1.082 59.071 58.000 -0.018 0.000 1.445 160 F CB -0.296 38.755 39.000 0.085 0.000 1.081 160 F HN 0.050 nan 8.300 nan 0.000 0.558 161 Q N -0.103 119.712 119.800 0.026 0.000 2.124 161 Q HA -0.324 4.016 4.340 -0.000 0.000 0.215 161 Q C 2.338 178.256 176.000 -0.137 0.000 1.015 161 Q CA 2.838 58.615 55.803 -0.042 0.000 0.890 161 Q CB -0.450 28.253 28.738 -0.058 0.000 0.966 161 Q HN 0.386 nan 8.270 nan 0.000 0.412 162 S N -0.198 115.402 115.700 -0.167 0.000 2.359 162 S HA -0.196 4.274 4.470 -0.000 0.000 0.222 162 S C 2.021 176.452 174.600 -0.281 0.000 1.038 162 S CA 1.532 59.618 58.200 -0.189 0.000 1.051 162 S CB -0.396 62.706 63.200 -0.164 0.000 0.944 162 S HN 0.450 nan 8.310 nan 0.000 0.433 163 S N 0.701 116.115 115.700 -0.476 0.000 2.419 163 S HA -0.069 4.401 4.470 -0.000 0.000 0.233 163 S C 1.787 176.066 174.600 -0.535 0.000 1.016 163 S CA 1.207 59.027 58.200 -0.633 0.000 0.974 163 S CB -0.287 62.185 63.200 -1.212 0.000 0.786 163 S HN 0.318 nan 8.310 nan 0.000 0.492 164 M N 1.818 121.153 119.600 -0.441 0.000 2.073 164 M HA -0.033 4.447 4.480 -0.000 0.000 0.259 164 M C 2.155 178.381 176.300 -0.125 0.000 1.079 164 M CA 1.743 56.947 55.300 -0.160 0.000 1.131 164 M CB -1.567 31.045 32.600 0.021 0.000 1.316 164 M HN 0.136 nan 8.290 nan 0.000 0.415 165 T N 0.702 115.191 114.554 -0.109 0.000 2.685 165 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 165 T C 1.840 176.475 174.700 -0.109 0.000 1.034 165 T CA 2.008 64.060 62.100 -0.081 0.000 1.149 165 T CB -0.308 68.516 68.868 -0.073 0.000 0.860 165 T HN 0.417 nan 8.240 nan 0.000 0.449 166 K N 0.565 120.866 120.400 -0.166 0.000 1.973 166 K HA 0.003 4.323 4.320 -0.000 0.000 0.210 166 K C 2.285 178.725 176.600 -0.267 0.000 1.045 166 K CA 1.304 57.469 56.287 -0.202 0.000 0.937 166 K CB -0.337 32.023 32.500 -0.232 0.000 0.721 166 K HN 0.264 nan 8.250 nan 0.000 0.438 167 I N 1.463 121.836 120.570 -0.327 0.000 2.315 167 I HA -0.306 3.864 4.170 -0.000 0.000 0.251 167 I C 2.029 178.053 176.117 -0.154 0.000 1.125 167 I CA 1.199 62.240 61.300 -0.430 0.000 1.392 167 I CB -0.168 37.647 38.000 -0.309 0.000 1.065 167 I HN 0.285 nan 8.210 nan 0.000 0.424 168 L N -0.181 121.009 121.223 -0.055 0.000 2.418 168 L HA -0.080 4.259 4.340 -0.000 0.000 0.218 168 L C 2.269 179.184 176.870 0.075 0.000 1.125 168 L CA 0.518 55.388 54.840 0.050 0.000 0.835 168 L CB -0.454 41.613 42.059 0.014 0.000 0.953 168 L HN 0.242 nan 8.230 nan 0.000 0.454 169 E N 0.760 120.967 120.200 0.012 0.000 2.035 169 E HA -0.259 4.091 4.350 -0.000 0.000 0.204 169 E C -0.505 176.120 176.600 0.042 0.000 1.025 169 E CA 1.846 58.255 56.400 0.016 0.000 0.835 169 E CB -0.989 28.697 29.700 -0.025 0.000 0.764 169 E HN 0.359 nan 8.360 nan 0.000 0.457 170 P HA -0.204 nan 4.420 nan 0.000 0.218 170 P C 1.059 178.352 177.300 -0.012 0.000 1.152 170 P CA 1.201 64.336 63.100 0.057 0.000 0.857 170 P CB -0.061 31.752 31.700 0.189 0.000 0.787 171 F N 0.270 120.077 119.950 -0.239 0.000 2.335 171 F HA 0.009 4.536 4.527 -0.000 0.000 0.296 171 F C 1.770 177.501 175.800 -0.115 0.000 1.091 171 F CA 1.163 59.008 58.000 -0.260 0.000 1.399 171 F CB -0.168 38.607 39.000 -0.375 0.000 1.067 171 F HN -0.257 nan 8.300 nan 0.000 0.520 172 K N 0.135 120.649 120.400 0.189 0.000 2.288 172 K HA -0.106 4.214 4.320 -0.000 0.000 0.201 172 K C 1.873 178.473 176.600 0.001 0.000 1.048 172 K CA 0.869 57.227 56.287 0.119 0.000 0.956 172 K CB -0.015 32.548 32.500 0.106 0.000 0.746 172 K HN 0.299 nan 8.250 nan 0.000 0.461 173 K N 1.088 121.473 120.400 -0.025 0.000 1.991 173 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 173 K C 2.052 178.594 176.600 -0.097 0.000 1.045 173 K CA 1.115 57.375 56.287 -0.045 0.000 0.937 173 K CB -0.020 32.463 32.500 -0.029 0.000 0.720 173 K HN -0.079 nan 8.250 nan 0.000 0.438 174 Q N 0.671 120.380 119.800 -0.153 0.000 2.443 174 Q HA -0.049 4.291 4.340 -0.000 0.000 0.213 174 Q C -0.281 175.551 176.000 -0.279 0.000 0.982 174 Q CA 0.990 56.664 55.803 -0.215 0.000 0.894 174 Q CB 0.104 28.674 28.738 -0.280 0.000 0.947 174 Q HN 0.225 nan 8.270 nan 0.000 0.480 175 N N -0.683 117.850 118.700 -0.278 0.000 2.651 175 N HA 0.092 4.832 4.740 -0.000 0.000 0.277 175 N C -2.386 173.072 175.510 -0.087 0.000 1.787 175 N CA -0.586 52.323 53.050 -0.236 0.000 0.818 175 N CB 1.183 39.408 38.487 -0.437 0.000 1.316 175 N HN 0.099 nan 8.380 nan 0.000 0.503 176 P HA -0.104 nan 4.420 nan 0.000 0.226 176 P C 0.479 177.777 177.300 -0.003 0.000 1.146 176 P CA 1.038 64.127 63.100 -0.019 0.000 0.773 176 P CB 0.616 32.301 31.700 -0.024 0.000 0.772 177 D N -0.174 120.222 120.400 -0.007 0.000 2.213 177 D HA 0.071 4.711 4.640 -0.000 0.000 0.205 177 D C 1.094 177.415 176.300 0.034 0.000 0.961 177 D CA 0.336 54.341 54.000 0.008 0.000 0.853 177 D CB -0.113 40.689 40.800 0.004 0.000 0.967 177 D HN 0.249 nan 8.370 nan 0.000 0.496 178 I N 1.770 122.376 120.570 0.060 0.000 2.452 178 I HA 0.003 4.173 4.170 -0.000 0.000 0.287 178 I C -0.010 176.173 176.117 0.111 0.000 1.079 178 I CA -0.332 61.034 61.300 0.109 0.000 1.387 178 I CB 1.312 39.419 38.000 0.180 0.000 1.404 178 I HN -0.340 nan 8.210 nan 0.000 0.522 179 V N 8.160 128.132 119.914 0.096 0.000 2.465 179 V HA 0.357 4.477 4.120 -0.000 0.000 0.279 179 V C 0.226 176.396 176.094 0.127 0.000 1.045 179 V CA -0.325 62.026 62.300 0.085 0.000 0.938 179 V CB 1.386 33.234 31.823 0.042 0.000 0.986 179 V HN 0.457 nan 8.190 nan 0.000 0.467 180 I N 5.300 125.952 120.570 0.137 0.000 2.439 180 I HA 0.405 4.575 4.170 -0.000 0.000 0.285 180 I C -1.337 174.931 176.117 0.252 0.000 1.021 180 I CA -0.623 60.779 61.300 0.169 0.000 1.091 180 I CB 1.642 39.707 38.000 0.110 0.000 1.242 180 I HN 0.617 nan 8.210 nan 0.000 0.439 181 Y N 6.319 126.711 120.300 0.152 0.000 2.391 181 Y HA 0.411 4.961 4.550 -0.000 0.000 0.341 181 Y C -0.636 175.431 175.900 0.277 0.000 0.965 181 Y CA -0.763 57.451 58.100 0.190 0.000 1.067 181 Y CB 1.751 40.322 38.460 0.186 0.000 1.199 181 Y HN 0.545 nan 8.280 nan 0.000 0.450 182 Q N 5.342 125.024 119.800 -0.197 0.000 2.290 182 Q HA 0.359 4.699 4.340 -0.000 0.000 0.259 182 Q C -2.241 173.521 176.000 -0.397 0.000 0.941 182 Q CA -0.794 54.906 55.803 -0.172 0.000 0.912 182 Q CB 1.186 29.904 28.738 -0.033 0.000 1.244 182 Q HN 0.777 nan 8.270 nan 0.000 0.441 183 Y N 6.030 126.203 120.300 -0.213 0.000 2.322 183 Y HA 0.272 4.822 4.550 -0.000 0.000 0.324 183 Y C 0.148 176.099 175.900 0.085 0.000 1.027 183 Y CA -0.368 57.662 58.100 -0.117 0.000 1.179 183 Y CB 0.673 39.136 38.460 0.005 0.000 1.136 183 Y HN 1.024 nan 8.280 nan 0.000 0.449 184 M N 1.401 120.806 119.600 -0.326 0.000 7.319 184 M HA -0.423 4.057 4.480 -0.000 0.000 0.297 184 M C 0.108 176.473 176.300 0.108 0.000 0.480 184 M CA 2.413 57.620 55.300 -0.155 0.000 1.311 184 M CB -0.860 31.671 32.600 -0.115 0.000 0.421 184 M HN 0.627 nan 8.290 nan 0.000 0.598 185 D N 0.888 121.389 120.400 0.169 0.000 2.340 185 D HA 0.193 4.833 4.640 -0.000 0.000 0.217 185 D C -0.492 175.804 176.300 -0.007 0.000 1.081 185 D CA 0.486 54.539 54.000 0.088 0.000 0.842 185 D CB 0.030 40.842 40.800 0.021 0.000 0.934 185 D HN 0.357 nan 8.370 nan 0.000 0.511 186 D N 0.597 121.038 120.400 0.068 0.000 2.340 186 D HA 0.296 4.936 4.640 -0.000 0.000 0.240 186 D C -0.441 175.825 176.300 -0.055 0.000 1.001 186 D CA -0.637 53.332 54.000 -0.052 0.000 0.888 186 D CB 2.577 43.294 40.800 -0.138 0.000 1.310 186 D HN -0.145 nan 8.370 nan 0.000 0.474 187 L N 1.667 122.804 121.223 -0.143 0.000 2.295 187 L HA 0.305 4.644 4.340 -0.000 0.000 0.285 187 L C -1.231 175.556 176.870 -0.139 0.000 1.035 187 L CA -0.573 54.233 54.840 -0.057 0.000 0.806 187 L CB 0.654 42.680 42.059 -0.055 0.000 1.214 187 L HN 0.270 nan 8.230 nan 0.000 0.426 188 Y N 4.056 124.428 120.300 0.120 0.000 2.417 188 Y HA 0.457 5.006 4.550 -0.000 0.000 0.336 188 Y C -0.126 175.861 175.900 0.144 0.000 0.961 188 Y CA -0.652 57.545 58.100 0.163 0.000 1.215 188 Y CB 1.383 39.994 38.460 0.251 0.000 1.120 188 Y HN 0.214 nan 8.280 nan 0.000 0.499 189 V N 3.727 123.758 119.914 0.196 0.000 2.333 189 V HA 0.666 4.786 4.120 -0.000 0.000 0.274 189 V C 0.452 176.678 176.094 0.220 0.000 1.028 189 V CA -0.666 61.731 62.300 0.161 0.000 0.851 189 V CB 0.914 32.776 31.823 0.065 0.000 1.000 189 V HN 0.880 nan 8.190 nan 0.000 0.456 190 G N 3.167 112.085 108.800 0.197 0.000 2.452 190 G HA2 0.759 4.719 3.960 -0.000 0.000 0.324 190 G HA3 0.759 4.719 3.960 -0.000 0.000 0.324 190 G C -0.466 174.539 174.900 0.175 0.000 1.214 190 G CA -0.159 45.052 45.100 0.185 0.000 0.947 190 G HN 0.917 nan 8.290 nan 0.000 0.478 191 S N -0.275 115.537 115.700 0.187 0.000 2.671 191 S HA 0.543 5.012 4.470 -0.000 0.000 0.277 191 S C -0.773 173.863 174.600 0.060 0.000 1.165 191 S CA -0.768 57.525 58.200 0.155 0.000 0.822 191 S CB 2.340 65.709 63.200 0.282 0.000 1.150 191 S HN 0.317 nan 8.310 nan 0.000 0.479 192 D N 0.478 120.907 120.400 0.048 0.000 2.431 192 D HA 0.313 4.953 4.640 -0.000 0.000 0.213 192 D C 0.616 176.931 176.300 0.024 0.000 1.130 192 D CA 0.019 54.025 54.000 0.010 0.000 0.834 192 D CB 0.122 40.921 40.800 -0.001 0.000 0.985 192 D HN 0.450 nan 8.370 nan 0.000 0.504 193 L N 0.633 121.895 121.223 0.065 0.000 2.456 193 L HA 0.153 4.493 4.340 -0.000 0.000 0.246 193 L C 1.081 177.986 176.870 0.058 0.000 1.238 193 L CA -0.223 54.660 54.840 0.071 0.000 0.826 193 L CB 0.204 42.330 42.059 0.113 0.000 1.150 193 L HN -0.087 nan 8.230 nan 0.000 0.514 194 E N 0.296 120.532 120.200 0.060 0.000 2.331 194 E HA 0.096 4.446 4.350 -0.000 0.000 0.272 194 E C 0.937 177.586 176.600 0.082 0.000 1.036 194 E CA -0.411 56.018 56.400 0.049 0.000 0.864 194 E CB 1.076 30.799 29.700 0.037 0.000 1.035 194 E HN 0.510 nan 8.360 nan 0.000 0.408 195 I N 3.527 124.138 120.570 0.068 0.000 2.576 195 I HA -0.276 3.894 4.170 -0.000 0.000 0.263 195 I C 1.787 177.975 176.117 0.118 0.000 1.183 195 I CA 1.458 62.819 61.300 0.101 0.000 1.432 195 I CB -0.374 37.678 38.000 0.085 0.000 1.100 195 I HN 0.691 nan 8.210 nan 0.000 0.452 196 G N -0.549 108.303 108.800 0.087 0.000 2.595 196 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.213 196 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.213 196 G C 1.723 176.671 174.900 0.079 0.000 1.141 196 G CA 0.805 45.950 45.100 0.074 0.000 0.806 196 G HN 0.447 nan 8.290 nan 0.000 0.530 197 Q N 0.269 120.123 119.800 0.090 0.000 2.089 197 Q HA 0.039 4.379 4.340 -0.000 0.000 0.195 197 Q C 2.148 178.212 176.000 0.108 0.000 0.963 197 Q CA 1.527 57.378 55.803 0.080 0.000 0.834 197 Q CB -0.907 27.872 28.738 0.069 0.000 0.906 197 Q HN 0.735 nan 8.270 nan 0.000 0.452 198 H N 0.419 119.514 119.070 0.043 0.000 2.251 198 H HA -0.109 4.447 4.556 -0.000 0.000 0.294 198 H C 2.369 177.732 175.328 0.057 0.000 1.078 198 H CA 3.913 59.992 56.048 0.052 0.000 1.246 198 H CB -0.147 29.645 29.762 0.051 0.000 1.358 198 H HN 0.544 nan 8.280 nan 0.000 0.488 199 R N -0.261 120.343 120.500 0.174 0.000 2.261 199 R HA -0.105 4.235 4.340 -0.000 0.000 0.236 199 R C 2.358 178.671 176.300 0.022 0.000 1.141 199 R CA 1.912 58.063 56.100 0.085 0.000 1.001 199 R CB -1.711 28.659 30.300 0.117 0.000 0.866 199 R HN 0.594 nan 8.270 nan 0.000 0.468 200 T N -0.195 114.376 114.554 0.028 0.000 2.939 200 T HA 0.027 4.377 4.350 -0.000 0.000 0.254 200 T C 1.832 176.543 174.700 0.018 0.000 1.041 200 T CA 1.093 63.208 62.100 0.025 0.000 1.142 200 T CB 0.003 68.891 68.868 0.033 0.000 0.874 200 T HN 0.514 nan 8.240 nan 0.000 0.452 201 K N 0.585 120.983 120.400 -0.003 0.000 2.283 201 K HA 0.044 4.364 4.320 -0.000 0.000 0.202 201 K C 1.933 178.565 176.600 0.052 0.000 1.048 201 K CA 0.571 56.882 56.287 0.039 0.000 0.948 201 K CB -0.054 32.467 32.500 0.034 0.000 0.742 201 K HN 0.216 nan 8.250 nan 0.000 0.458 202 I N 1.024 121.548 120.570 -0.076 0.000 2.202 202 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 202 I C 2.122 178.234 176.117 -0.009 0.000 1.091 202 I CA 1.516 62.768 61.300 -0.079 0.000 1.368 202 I CB -0.754 37.169 38.000 -0.129 0.000 1.058 202 I HN 0.248 nan 8.210 nan 0.000 0.410 203 E N 0.605 120.812 120.200 0.012 0.000 2.482 203 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 203 E C 1.951 178.589 176.600 0.065 0.000 1.047 203 E CA 0.275 56.693 56.400 0.029 0.000 0.869 203 E CB 0.206 29.922 29.700 0.027 0.000 0.836 203 E HN 0.451 nan 8.360 nan 0.000 0.520 204 E N -0.078 120.182 120.200 0.101 0.000 2.051 204 E HA -0.165 4.185 4.350 -0.000 0.000 0.189 204 E C 1.995 178.736 176.600 0.236 0.000 0.979 204 E CA 0.626 57.127 56.400 0.168 0.000 0.803 204 E CB 0.000 29.814 29.700 0.189 0.000 0.761 204 E HN 0.266 nan 8.360 nan 0.000 0.451 205 L N 1.626 122.970 121.223 0.202 0.000 2.042 205 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 205 L C 2.278 179.148 176.870 -0.000 0.000 1.076 205 L CA 1.740 56.546 54.840 -0.056 0.000 0.749 205 L CB -0.373 41.484 42.059 -0.337 0.000 0.893 205 L HN 0.046 nan 8.230 nan 0.000 0.432 206 R N -0.884 119.622 120.500 0.010 0.000 2.103 206 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 206 R C 2.255 178.583 176.300 0.046 0.000 1.142 206 R CA 2.075 58.181 56.100 0.010 0.000 0.960 206 R CB -0.376 29.927 30.300 0.005 0.000 0.858 206 R HN 0.552 nan 8.270 nan 0.000 0.439 207 Q N -1.376 118.474 119.800 0.082 0.000 2.230 207 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 207 Q C 1.789 177.870 176.000 0.135 0.000 0.963 207 Q CA 1.163 57.019 55.803 0.088 0.000 0.866 207 Q CB -0.056 28.731 28.738 0.083 0.000 0.931 207 Q HN 0.428 nan 8.270 nan 0.000 0.452 208 H N 0.280 119.418 119.070 0.113 0.000 2.357 208 H HA -0.050 4.506 4.556 -0.000 0.000 0.301 208 H C 1.585 177.059 175.328 0.244 0.000 1.082 208 H CA 1.447 57.615 56.048 0.200 0.000 1.342 208 H CB -0.017 29.892 29.762 0.246 0.000 1.389 208 H HN 0.146 nan 8.280 nan 0.000 0.511 209 L N -0.649 120.610 121.223 0.059 0.000 2.027 209 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 209 L C 2.347 179.242 176.870 0.043 0.000 1.074 209 L CA 0.839 55.693 54.840 0.023 0.000 0.745 209 L CB -0.403 41.664 42.059 0.013 0.000 0.898 209 L HN 0.283 nan 8.230 nan 0.000 0.433 210 L N -0.080 121.157 121.223 0.025 0.000 2.131 210 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 210 L C 2.648 179.505 176.870 -0.022 0.000 1.092 210 L CA 1.558 56.403 54.840 0.008 0.000 0.759 210 L CB -0.586 41.475 42.059 0.003 0.000 0.903 210 L HN 0.102 nan 8.230 nan 0.000 0.435 211 R N -2.040 118.425 120.500 -0.059 0.000 2.152 211 R HA -0.193 4.147 4.340 -0.000 0.000 0.232 211 R C 1.266 177.355 176.300 -0.352 0.000 1.117 211 R CA 1.587 57.566 56.100 -0.201 0.000 0.981 211 R CB -0.207 29.960 30.300 -0.221 0.000 0.870 211 R HN 0.456 nan 8.270 nan 0.000 0.451 212 W N -1.531 119.690 121.300 -0.132 0.000 3.239 212 W HA 0.305 4.965 4.660 -0.000 0.000 0.348 212 W C 1.133 177.622 176.519 -0.049 0.000 1.183 212 W CA 0.385 57.665 57.345 -0.107 0.000 1.819 212 W CB 1.277 30.629 29.460 -0.180 0.000 1.091 212 W HN 0.344 nan 8.180 nan 0.000 0.629 213 G N -0.134 108.740 108.800 0.124 0.000 2.659 213 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.202 213 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.202 213 G C 0.331 175.277 174.900 0.077 0.000 1.186 213 G CA -0.341 44.822 45.100 0.105 0.000 0.783 213 G HN -0.013 nan 8.290 nan 0.000 0.521 214 L N 1.936 123.211 121.223 0.087 0.000 2.492 214 L HA 0.481 4.821 4.340 -0.000 0.000 0.280 214 L C 0.873 177.740 176.870 -0.005 0.000 1.240 214 L CA 0.570 55.427 54.840 0.028 0.000 0.831 214 L CB 0.084 42.160 42.059 0.027 0.000 1.100 214 L HN 0.344 nan 8.230 nan 0.000 0.505 215 T N -0.539 113.988 114.554 -0.044 0.000 2.883 215 T HA 0.651 5.001 4.350 -0.000 0.000 0.284 215 T C -0.464 174.196 174.700 -0.066 0.000 1.041 215 T CA -0.545 61.529 62.100 -0.043 0.000 1.007 215 T CB 2.083 70.927 68.868 -0.039 0.000 1.220 215 T HN 0.672 nan 8.240 nan 0.000 0.552 216 T N 2.255 116.777 114.554 -0.054 0.000 3.709 216 T HA 0.366 4.715 4.350 -0.000 0.000 0.378 216 T C -2.888 171.786 174.700 -0.044 0.000 1.352 216 T CA -0.834 61.229 62.100 -0.062 0.000 1.144 216 T CB 1.361 70.193 68.868 -0.059 0.000 1.289 216 T HN 0.331 nan 8.240 nan 0.000 0.476 217 P HA 0.282 nan 4.420 nan 0.000 0.266 217 P C -0.550 176.737 177.300 -0.022 0.000 1.195 217 P CA -0.185 62.896 63.100 -0.033 0.000 0.768 217 P CB 0.483 32.160 31.700 -0.038 0.000 0.838 218 D N 1.495 121.887 120.400 -0.014 0.000 2.340 218 D HA 0.227 4.867 4.640 -0.000 0.000 0.251 218 D C 0.633 176.932 176.300 -0.001 0.000 1.080 218 D CA -0.324 53.673 54.000 -0.006 0.000 0.971 218 D CB 0.878 41.676 40.800 -0.004 0.000 1.137 218 D HN 0.210 nan 8.370 nan 0.000 0.475 219 K N 0.137 120.540 120.400 0.005 0.000 2.525 219 K HA 0.497 4.817 4.320 -0.000 0.000 0.262 219 K C 0.900 177.504 176.600 0.007 0.000 1.049 219 K CA -0.277 56.017 56.287 0.011 0.000 0.961 219 K CB 0.238 32.748 32.500 0.018 0.000 1.258 219 K HN 0.348 nan 8.250 nan 0.000 0.501 220 K N -1.223 119.182 120.400 0.009 0.000 2.600 220 K HA 0.064 4.384 4.320 -0.000 0.000 0.210 220 K C 0.907 177.512 176.600 0.008 0.000 1.650 220 K CA 0.629 56.919 56.287 0.006 0.000 1.024 220 K CB -0.290 32.211 32.500 0.002 0.000 1.370 220 K HN 0.709 nan 8.250 nan 0.000 0.619 221 H N -0.002 119.076 119.070 0.013 0.000 2.640 221 H HA 0.647 5.203 4.556 -0.000 0.000 0.312 221 H C 1.476 176.814 175.328 0.017 0.000 1.110 221 H CA 1.568 57.625 56.048 0.015 0.000 1.098 221 H CB -0.130 29.643 29.762 0.019 0.000 1.485 221 H HN 0.819 nan 8.280 nan 0.000 0.526 222 Q N -1.022 118.787 119.800 0.014 0.000 2.546 222 Q HA 0.375 4.715 4.340 -0.000 0.000 0.226 222 Q C 2.003 178.010 176.000 0.011 0.000 0.769 222 Q CA 1.316 57.128 55.803 0.015 0.000 0.954 222 Q CB -0.415 28.333 28.738 0.018 0.000 1.319 222 Q HN 0.786 nan 8.270 nan 0.000 0.534 223 K N 0.009 120.414 120.400 0.009 0.000 2.286 223 K HA 0.478 4.797 4.320 -0.000 0.000 0.203 223 K C 1.816 178.418 176.600 0.005 0.000 1.078 223 K CA 1.562 57.853 56.287 0.007 0.000 0.957 223 K CB -0.197 32.306 32.500 0.006 0.000 1.018 223 K HN 0.803 nan 8.250 nan 0.000 0.484 224 E N -0.134 120.068 120.200 0.004 0.000 2.419 224 E HA 0.469 4.819 4.350 -0.000 0.000 0.190 224 E C -0.703 175.898 176.600 0.001 0.000 1.040 224 E CA 0.019 56.420 56.400 0.002 0.000 0.900 224 E CB -0.733 28.967 29.700 -0.000 0.000 1.054 224 E HN 1.025 nan 8.360 nan 0.000 0.462 225 P HA -0.030 nan 4.420 nan 0.000 0.014 225 P C -1.121 176.180 177.300 0.001 0.000 0.555 225 P CA 0.871 63.973 63.100 0.003 0.000 1.035 225 P CB -1.910 29.791 31.700 0.002 0.000 1.908 226 P HA 0.701 nan 4.420 nan 0.000 0.287 226 P C 0.020 177.321 177.300 0.001 0.000 1.294 226 P CA 0.386 63.486 63.100 -0.001 0.000 0.776 226 P CB -0.111 31.588 31.700 -0.001 0.000 0.889 227 F N 2.352 122.301 119.950 -0.001 0.000 2.685 227 F HA 0.556 5.083 4.527 -0.000 0.000 0.349 227 F C 0.433 176.233 175.800 0.000 0.000 1.294 227 F CA 0.116 58.116 58.000 -0.000 0.000 1.201 227 F CB -1.179 37.820 39.000 -0.001 0.000 1.615 227 F HN 0.897 nan 8.300 nan 0.000 0.674 228 L N -0.492 120.732 121.223 0.002 0.000 2.845 228 L HA 0.772 5.112 4.340 -0.000 0.000 0.256 228 L C -0.692 176.181 176.870 0.006 0.000 0.968 228 L CA -0.879 53.963 54.840 0.003 0.000 0.944 228 L CB 0.085 42.145 42.059 0.002 0.000 1.494 228 L HN 1.880 nan 8.230 nan 0.000 0.419 229 W N 1.463 122.765 121.300 0.004 0.000 2.149 229 W HA 0.717 5.377 4.660 -0.000 0.000 0.291 229 W C 0.574 177.095 176.519 0.003 0.000 0.875 229 W CA 0.388 57.734 57.345 0.002 0.000 1.885 229 W CB 0.711 30.165 29.460 -0.010 0.000 2.062 229 W HN 2.074 nan 8.180 nan 0.000 0.391 230 M N 1.025 120.637 119.600 0.021 0.000 2.435 230 M HA 0.430 4.910 4.480 -0.000 0.000 0.265 230 M C 1.374 177.725 176.300 0.084 0.000 1.104 230 M CA 1.466 56.793 55.300 0.045 0.000 1.140 230 M CB -0.438 32.178 32.600 0.026 0.000 1.372 230 M HN 0.931 nan 8.290 nan 0.000 0.456 231 G N -0.129 108.712 108.800 0.068 0.000 2.639 231 G HA2 0.435 4.395 3.960 -0.000 0.000 0.312 231 G HA3 0.435 4.395 3.960 -0.000 0.000 0.312 231 G C -0.680 174.299 174.900 0.131 0.000 0.911 231 G CA -0.534 44.623 45.100 0.094 0.000 1.410 231 G HN 0.526 nan 8.290 nan 0.000 0.469 232 Y N 1.660 121.973 120.300 0.022 0.000 2.867 232 Y HA -0.122 4.428 4.550 -0.000 0.000 0.367 232 Y C 1.109 177.043 175.900 0.056 0.000 1.310 232 Y CA 1.039 59.167 58.100 0.048 0.000 1.655 232 Y CB 0.140 38.630 38.460 0.050 0.000 1.181 232 Y HN 0.510 nan 8.280 nan 0.000 0.533 233 E N 5.822 126.041 120.200 0.032 0.000 2.220 233 E HA 0.425 4.775 4.350 -0.000 0.000 0.256 233 E C -1.070 175.452 176.600 -0.130 0.000 0.881 233 E CA -0.568 55.819 56.400 -0.021 0.000 0.766 233 E CB 1.442 31.136 29.700 -0.011 0.000 1.187 233 E HN 0.455 nan 8.360 nan 0.000 0.419 234 L N 2.080 123.219 121.223 -0.139 0.000 2.322 234 L HA 0.539 4.879 4.340 -0.000 0.000 0.269 234 L C -0.495 176.113 176.870 -0.437 0.000 1.012 234 L CA -1.083 53.722 54.840 -0.057 0.000 0.815 234 L CB 1.165 43.385 42.059 0.268 0.000 1.295 234 L HN 0.542 nan 8.230 nan 0.000 0.438 235 H N 0.998 120.058 119.070 -0.018 0.000 2.854 235 H HA 0.198 4.754 4.556 -0.000 0.000 0.275 235 H C -2.091 172.878 175.328 -0.598 0.000 1.198 235 H CA -1.513 54.404 56.048 -0.217 0.000 1.489 235 H CB 0.750 30.442 29.762 -0.118 0.000 1.519 235 H HN 0.313 nan 8.280 nan 0.000 0.503 236 P HA -0.093 nan 4.420 nan 0.000 0.274 236 P C -0.036 176.716 177.300 -0.913 0.000 1.370 236 P CA 0.608 62.562 63.100 -1.910 0.000 0.760 236 P CB 0.558 31.303 31.700 -1.591 0.000 1.308 237 D N 0.635 120.755 120.400 -0.467 0.000 2.255 237 D HA -0.060 4.579 4.640 -0.000 0.000 0.224 237 D C 1.682 177.956 176.300 -0.043 0.000 0.997 237 D CA 0.808 54.698 54.000 -0.183 0.000 0.906 237 D CB -0.397 40.344 40.800 -0.098 0.000 1.047 237 D HN 0.162 nan 8.370 nan 0.000 0.458 238 K N 0.280 120.699 120.400 0.033 0.000 2.520 238 K HA -0.142 4.178 4.320 -0.000 0.000 0.198 238 K C -0.233 176.565 176.600 0.331 0.000 1.045 238 K CA 0.274 56.658 56.287 0.161 0.000 0.934 238 K CB -0.022 32.581 32.500 0.172 0.000 0.766 238 K HN 0.031 nan 8.250 nan 0.000 0.483 239 W N 2.093 123.417 121.300 0.039 0.000 2.469 239 W HA 0.069 4.729 4.660 -0.000 0.000 0.321 239 W C 0.494 177.030 176.519 0.029 0.000 1.415 239 W CA -0.158 57.211 57.345 0.040 0.000 1.308 239 W CB -0.397 29.078 29.460 0.025 0.000 1.368 239 W HN 0.038 nan 8.180 nan 0.000 0.546 240 T N -0.144 114.533 114.554 0.205 0.000 2.894 240 T HA 0.632 4.982 4.350 -0.000 0.000 0.309 240 T C -1.050 173.695 174.700 0.075 0.000 1.208 240 T CA -1.020 61.156 62.100 0.126 0.000 1.016 240 T CB 1.714 70.645 68.868 0.104 0.000 1.192 240 T HN 0.482 nan 8.240 nan 0.000 0.491 241 V N 1.351 121.310 119.914 0.075 0.000 2.276 241 V HA 0.630 4.750 4.120 -0.000 0.000 0.268 241 V C -0.154 175.994 176.094 0.091 0.000 1.032 241 V CA -0.559 61.779 62.300 0.063 0.000 0.810 241 V CB 0.017 31.884 31.823 0.073 0.000 1.060 241 V HN 1.090 nan 8.190 nan 0.000 0.446 242 Q N 2.269 122.121 119.800 0.086 0.000 2.141 242 Q HA 0.427 4.767 4.340 -0.000 0.000 0.295 242 Q C -2.306 173.767 176.000 0.122 0.000 0.870 242 Q CA -1.087 54.781 55.803 0.109 0.000 1.096 242 Q CB 0.818 29.609 28.738 0.088 0.000 1.288 242 Q HN 0.556 nan 8.270 nan 0.000 0.418 243 P HA 0.011 nan 4.420 nan 0.000 0.242 243 P C 0.151 177.601 177.300 0.250 0.000 1.197 243 P CA 0.295 63.492 63.100 0.162 0.000 0.765 243 P CB 0.023 31.796 31.700 0.122 0.000 0.936 244 I N -1.882 118.848 120.570 0.266 0.000 2.227 244 I HA 0.191 4.361 4.170 -0.000 0.000 0.297 244 I C -0.319 175.911 176.117 0.189 0.000 1.173 244 I CA -0.673 60.801 61.300 0.289 0.000 1.356 244 I CB -1.162 37.029 38.000 0.319 0.000 1.485 244 I HN -0.349 nan 8.210 nan 0.000 0.604 245 V N 6.128 126.147 119.914 0.175 0.000 2.863 245 V HA 0.497 4.616 4.120 -0.000 0.000 0.307 245 V C 0.549 176.719 176.094 0.127 0.000 1.061 245 V CA -0.756 61.621 62.300 0.129 0.000 1.024 245 V CB 2.281 34.173 31.823 0.116 0.000 1.049 245 V HN 0.568 nan 8.190 nan 0.000 0.471 246 L N 3.710 124.997 121.223 0.107 0.000 2.362 246 L HA 0.513 4.853 4.340 -0.000 0.000 0.271 246 L C -2.334 174.619 176.870 0.138 0.000 1.002 246 L CA -1.697 53.210 54.840 0.112 0.000 0.818 246 L CB 2.500 44.613 42.059 0.090 0.000 1.298 246 L HN 0.491 nan 8.230 nan 0.000 0.420 247 P HA 0.022 nan 4.420 nan 0.000 0.271 247 P C -0.832 176.627 177.300 0.264 0.000 1.233 247 P CA -0.111 63.116 63.100 0.211 0.000 0.764 247 P CB 0.942 32.794 31.700 0.253 0.000 0.825 248 E N 4.645 124.921 120.200 0.126 0.000 1.963 248 E HA 0.146 4.496 4.350 -0.000 0.000 0.274 248 E C -0.756 175.772 176.600 -0.121 0.000 1.061 248 E CA -0.330 56.090 56.400 0.032 0.000 0.847 248 E CB 0.315 30.023 29.700 0.013 0.000 1.083 248 E HN 0.363 nan 8.360 nan 0.000 0.402 249 K N 2.346 122.495 120.400 -0.418 0.000 2.306 249 K HA 0.191 4.511 4.320 -0.000 0.000 0.236 249 K C 0.197 176.307 176.600 -0.816 0.000 1.013 249 K CA -0.573 55.327 56.287 -0.644 0.000 0.857 249 K CB 1.217 33.276 32.500 -0.736 0.000 1.214 249 K HN 0.406 nan 8.250 nan 0.000 0.449 250 D N -1.305 118.761 120.400 -0.557 0.000 2.455 250 D HA 0.009 4.649 4.640 -0.000 0.000 0.228 250 D C -0.055 176.018 176.300 -0.379 0.000 1.070 250 D CA 0.148 53.890 54.000 -0.430 0.000 0.881 250 D CB 0.357 41.019 40.800 -0.230 0.000 1.087 250 D HN 0.103 nan 8.370 nan 0.000 0.498 251 S N 0.556 116.085 115.700 -0.286 0.000 2.516 251 S HA 0.265 4.735 4.470 -0.000 0.000 0.268 251 S C -0.978 173.669 174.600 0.079 0.000 1.251 251 S CA -0.722 57.424 58.200 -0.091 0.000 1.153 251 S CB -0.033 63.148 63.200 -0.032 0.000 1.009 251 S HN 0.196 nan 8.310 nan 0.000 0.479 252 W N 3.609 124.912 121.300 0.005 0.000 2.481 252 W HA 0.217 4.877 4.660 -0.000 0.000 0.320 252 W C 1.134 177.657 176.519 0.006 0.000 1.209 252 W CA -0.873 56.475 57.345 0.006 0.000 1.400 252 W CB 0.523 29.986 29.460 0.005 0.000 1.361 252 W HN 0.452 nan 8.180 nan 0.000 0.456 253 T N -1.188 113.521 114.554 0.258 0.000 2.881 253 T HA 0.183 4.533 4.350 -0.000 0.000 0.278 253 T C 0.892 175.630 174.700 0.063 0.000 0.982 253 T CA -0.882 61.295 62.100 0.128 0.000 0.989 253 T CB 1.646 70.573 68.868 0.098 0.000 1.058 253 T HN 0.161 nan 8.240 nan 0.000 0.529 254 V N 1.474 121.409 119.914 0.034 0.000 2.407 254 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 254 V C 2.801 178.890 176.094 -0.008 0.000 1.055 254 V CA 2.195 64.496 62.300 0.000 0.000 1.049 254 V CB -1.399 30.426 31.823 0.004 0.000 0.662 254 V HN 0.956 nan 8.190 nan 0.000 0.455 255 N N 0.716 119.424 118.700 0.013 0.000 2.013 255 N HA -0.198 4.542 4.740 -0.000 0.000 0.195 255 N C 1.549 177.061 175.510 0.005 0.000 1.051 255 N CA 2.049 55.108 53.050 0.015 0.000 0.851 255 N CB -0.358 38.147 38.487 0.030 0.000 1.044 255 N HN 0.452 nan 8.380 nan 0.000 0.422 256 D N 0.656 121.072 120.400 0.027 0.000 2.177 256 D HA -0.234 4.406 4.640 -0.000 0.000 0.189 256 D C 1.992 178.216 176.300 -0.127 0.000 1.002 256 D CA 1.599 55.606 54.000 0.013 0.000 0.845 256 D CB -0.747 40.136 40.800 0.138 0.000 0.960 256 D HN 0.523 nan 8.370 nan 0.000 0.447 257 I N 0.326 120.764 120.570 -0.220 0.000 2.335 257 I HA -0.334 3.836 4.170 -0.000 0.000 0.251 257 I C 2.231 178.247 176.117 -0.169 0.000 1.129 257 I CA 1.400 62.514 61.300 -0.310 0.000 1.402 257 I CB -0.071 37.722 38.000 -0.344 0.000 1.069 257 I HN 0.003 nan 8.210 nan 0.000 0.424 258 Q N 0.978 120.723 119.800 -0.093 0.000 2.061 258 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 258 Q C 2.227 178.213 176.000 -0.024 0.000 0.984 258 Q CA 2.375 58.149 55.803 -0.047 0.000 0.846 258 Q CB -0.062 28.665 28.738 -0.017 0.000 0.902 258 Q HN 0.563 nan 8.270 nan 0.000 0.421 259 K N 0.141 120.538 120.400 -0.006 0.000 2.057 259 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 259 K C 2.058 178.666 176.600 0.013 0.000 1.049 259 K CA 1.113 57.427 56.287 0.046 0.000 0.931 259 K CB -0.282 32.255 32.500 0.062 0.000 0.714 259 K HN 0.110 nan 8.250 nan 0.000 0.440 260 L N 1.214 122.399 121.223 -0.063 0.000 2.083 260 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 260 L C 1.938 178.740 176.870 -0.113 0.000 1.083 260 L CA 1.515 56.292 54.840 -0.105 0.000 0.752 260 L CB -0.263 41.665 42.059 -0.220 0.000 0.899 260 L HN -0.094 nan 8.230 nan 0.000 0.433 261 V N 0.071 119.919 119.914 -0.110 0.000 2.515 261 V HA -0.132 3.988 4.120 -0.000 0.000 0.250 261 V C 2.536 178.573 176.094 -0.094 0.000 1.058 261 V CA 1.487 63.727 62.300 -0.100 0.000 1.064 261 V CB -1.597 30.176 31.823 -0.083 0.000 0.675 261 V HN 0.621 nan 8.190 nan 0.000 0.461 262 G N -0.129 108.633 108.800 -0.063 0.000 2.454 262 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.214 262 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.214 262 G C 1.586 176.296 174.900 -0.317 0.000 1.217 262 G CA 0.869 45.934 45.100 -0.059 0.000 0.799 262 G HN 0.460 nan 8.290 nan 0.000 0.538 263 K N 0.069 120.273 120.400 -0.327 0.000 2.074 263 K HA -0.025 4.295 4.320 -0.000 0.000 0.209 263 K C 2.493 178.868 176.600 -0.375 0.000 1.048 263 K CA 1.111 56.972 56.287 -0.709 0.000 0.926 263 K CB -0.311 32.034 32.500 -0.258 0.000 0.713 263 K HN 0.326 nan 8.250 nan 0.000 0.444 264 L N 0.634 121.730 121.223 -0.212 0.000 2.201 264 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 264 L C 2.065 178.829 176.870 -0.178 0.000 1.105 264 L CA 0.965 55.712 54.840 -0.155 0.000 0.775 264 L CB -0.395 41.591 42.059 -0.123 0.000 0.913 264 L HN 0.317 nan 8.230 nan 0.000 0.440 265 N N -0.740 117.840 118.700 -0.200 0.000 2.457 265 N HA -0.188 4.552 4.740 -0.000 0.000 0.180 265 N C 1.523 176.925 175.510 -0.180 0.000 1.050 265 N CA 0.501 53.452 53.050 -0.165 0.000 0.906 265 N CB 0.013 38.430 38.487 -0.117 0.000 0.968 265 N HN 0.413 nan 8.380 nan 0.000 0.445 266 W N 0.664 121.647 121.300 -0.529 0.000 2.539 266 W HA 0.304 4.964 4.660 -0.000 0.000 0.299 266 W C 2.045 178.391 176.519 -0.287 0.000 1.165 266 W CA 1.153 58.200 57.345 -0.495 0.000 1.400 266 W CB -0.775 28.046 29.460 -1.065 0.000 1.123 266 W HN -0.006 nan 8.180 nan 0.000 0.533 267 A N 0.434 122.887 122.820 -0.612 0.000 1.997 267 A HA -0.304 4.016 4.320 -0.000 0.000 0.221 267 A C 2.099 179.426 177.584 -0.430 0.000 1.172 267 A CA 2.361 53.940 52.037 -0.764 0.000 0.645 267 A CB -1.582 17.259 19.000 -0.265 0.000 0.813 267 A HN 0.403 nan 8.150 nan 0.000 0.454 268 S N -0.955 114.556 115.700 -0.315 0.000 2.465 268 S HA -0.221 4.249 4.470 -0.000 0.000 0.241 268 S C 1.935 176.366 174.600 -0.283 0.000 1.000 268 S CA 1.675 59.742 58.200 -0.222 0.000 0.964 268 S CB -0.381 62.710 63.200 -0.182 0.000 0.763 268 S HN 0.740 nan 8.310 nan 0.000 0.512 269 Q N -0.336 119.197 119.800 -0.444 0.000 2.250 269 Q HA 0.162 4.502 4.340 -0.000 0.000 0.200 269 Q C 2.020 177.727 176.000 -0.488 0.000 0.941 269 Q CA 1.042 56.498 55.803 -0.579 0.000 0.872 269 Q CB -0.022 28.138 28.738 -0.962 0.000 0.965 269 Q HN 0.576 nan 8.270 nan 0.000 0.480 270 I N -0.499 119.803 120.570 -0.446 0.000 2.206 270 I HA -0.182 3.988 4.170 -0.000 0.000 0.239 270 I C 0.187 176.047 176.117 -0.428 0.000 1.078 270 I CA 0.856 61.898 61.300 -0.430 0.000 1.367 270 I CB 0.189 37.784 38.000 -0.675 0.000 1.078 270 I HN 0.094 nan 8.210 nan 0.000 0.413 271 Y N 1.610 121.798 120.300 -0.187 0.000 2.804 271 Y HA 0.358 4.908 4.550 -0.000 0.000 0.330 271 Y C -2.312 173.512 175.900 -0.126 0.000 1.092 271 Y CA -3.219 54.808 58.100 -0.122 0.000 1.315 271 Y CB -0.669 37.724 38.460 -0.112 0.000 1.188 271 Y HN -0.027 nan 8.280 nan 0.000 0.512 272 P HA 0.140 nan 4.420 nan 0.000 0.265 272 P C 0.924 178.223 177.300 -0.002 0.000 1.193 272 P CA 1.026 64.109 63.100 -0.029 0.000 0.765 272 P CB 0.790 32.467 31.700 -0.038 0.000 0.823 273 G N 2.267 111.051 108.800 -0.025 0.000 2.205 273 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.180 273 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.180 273 G C -0.052 174.825 174.900 -0.038 0.000 1.004 273 G CA -0.000 45.085 45.100 -0.024 0.000 0.670 273 G HN 0.664 nan 8.290 nan 0.000 0.496 274 I N -0.528 120.010 120.570 -0.052 0.000 2.389 274 I HA 0.872 5.042 4.170 -0.000 0.000 0.288 274 I C -0.357 175.716 176.117 -0.074 0.000 0.999 274 I CA -1.113 60.144 61.300 -0.071 0.000 1.129 274 I CB 1.513 39.452 38.000 -0.101 0.000 1.288 274 I HN 0.187 nan 8.210 nan 0.000 0.444 275 K N 4.779 125.139 120.400 -0.067 0.000 2.400 275 K HA 0.607 4.927 4.320 -0.000 0.000 0.246 275 K C -0.200 176.361 176.600 -0.066 0.000 0.995 275 K CA -0.827 55.420 56.287 -0.066 0.000 0.840 275 K CB 2.289 34.756 32.500 -0.055 0.000 1.293 275 K HN 0.470 nan 8.250 nan 0.000 0.445 276 V N -1.001 118.873 119.914 -0.067 0.000 3.249 276 V HA 0.078 4.198 4.120 -0.000 0.000 0.338 276 V C 1.812 177.871 176.094 -0.057 0.000 1.363 276 V CA 0.029 62.288 62.300 -0.068 0.000 1.205 276 V CB -1.123 30.653 31.823 -0.078 0.000 1.164 276 V HN 0.919 nan 8.190 nan 0.000 0.458 277 R N 0.897 121.367 120.500 -0.048 0.000 2.224 277 R HA -0.341 3.999 4.340 -0.000 0.000 0.251 277 R C 1.870 178.148 176.300 -0.037 0.000 1.123 277 R CA 2.931 59.008 56.100 -0.039 0.000 0.944 277 R CB -1.332 28.948 30.300 -0.034 0.000 0.910 277 R HN 0.629 nan 8.270 nan 0.000 0.440 278 Q N 1.311 121.088 119.800 -0.038 0.000 2.302 278 Q HA 0.259 4.599 4.340 -0.000 0.000 0.202 278 Q C 2.322 178.294 176.000 -0.047 0.000 0.936 278 Q CA 1.023 56.805 55.803 -0.035 0.000 0.886 278 Q CB -0.183 28.539 28.738 -0.027 0.000 0.986 278 Q HN 0.543 nan 8.270 nan 0.000 0.487 279 L N 0.238 121.423 121.223 -0.063 0.000 2.131 279 L HA -0.003 4.337 4.340 -0.000 0.000 0.206 279 L C 1.821 178.645 176.870 -0.078 0.000 1.087 279 L CA 0.928 55.716 54.840 -0.088 0.000 0.767 279 L CB 0.082 42.070 42.059 -0.119 0.000 0.917 279 L HN 0.280 nan 8.230 nan 0.000 0.441 280 S N 0.170 115.832 115.700 -0.064 0.000 2.881 280 S HA -0.041 4.429 4.470 -0.000 0.000 0.228 280 S C 1.354 175.930 174.600 -0.040 0.000 0.965 280 S CA 0.427 58.596 58.200 -0.052 0.000 0.998 280 S CB -0.287 62.885 63.200 -0.047 0.000 0.795 280 S HN 0.492 nan 8.310 nan 0.000 0.518 281 K N -1.244 119.132 120.400 -0.040 0.000 2.511 281 K HA 0.279 4.599 4.320 -0.000 0.000 0.206 281 K C 1.526 178.110 176.600 -0.027 0.000 1.333 281 K CA 0.351 56.620 56.287 -0.029 0.000 0.957 281 K CB -0.517 31.968 32.500 -0.025 0.000 1.172 281 K HN 0.208 nan 8.250 nan 0.000 0.547 282 L N 1.008 122.209 121.223 -0.036 0.000 2.610 282 L HA 0.332 4.672 4.340 -0.000 0.000 0.232 282 L C 1.462 178.312 176.870 -0.033 0.000 1.149 282 L CA 0.915 55.736 54.840 -0.031 0.000 0.872 282 L CB -0.792 41.243 42.059 -0.040 0.000 0.992 282 L HN 0.232 nan 8.230 nan 0.000 0.447 283 L N -1.787 119.414 121.223 -0.036 0.000 3.016 283 L HA 0.335 4.675 4.340 -0.000 0.000 0.267 283 L C 2.071 178.928 176.870 -0.022 0.000 1.182 283 L CA 0.325 55.145 54.840 -0.033 0.000 0.997 283 L CB 0.006 42.039 42.059 -0.044 0.000 1.354 283 L HN 0.514 nan 8.230 nan 0.000 0.569 284 R N -0.498 119.990 120.500 -0.019 0.000 2.235 284 R HA 0.065 4.405 4.340 -0.000 0.000 0.213 284 R C 0.990 177.284 176.300 -0.009 0.000 1.059 284 R CA 0.740 56.832 56.100 -0.014 0.000 0.997 284 R CB 0.070 30.362 30.300 -0.013 0.000 0.884 284 R HN 0.371 nan 8.270 nan 0.000 0.462 285 G N -0.831 107.964 108.800 -0.008 0.000 2.535 285 G HA2 0.179 4.139 3.960 -0.000 0.000 0.303 285 G HA3 0.179 4.139 3.960 -0.000 0.000 0.303 285 G C -0.610 174.288 174.900 -0.003 0.000 1.237 285 G CA -0.326 44.772 45.100 -0.004 0.000 0.986 285 G HN 0.264 nan 8.290 nan 0.000 0.494 286 T N -1.250 113.304 114.554 -0.001 0.000 3.336 286 T HA 0.494 4.844 4.350 -0.000 0.000 0.384 286 T C -0.023 174.679 174.700 0.003 0.000 1.704 286 T CA -0.687 61.413 62.100 0.001 0.000 1.334 286 T CB 0.102 68.971 68.868 0.001 0.000 1.131 286 T HN 0.391 nan 8.240 nan 0.000 0.684 287 K N 1.346 121.747 120.400 0.003 0.000 2.106 287 K HA 0.757 5.077 4.320 -0.000 0.000 0.246 287 K C 0.526 177.131 176.600 0.007 0.000 0.987 287 K CA -1.066 55.225 56.287 0.006 0.000 0.904 287 K CB 1.320 33.824 32.500 0.007 0.000 1.071 287 K HN 0.544 nan 8.250 nan 0.000 0.453 288 A N 1.549 124.375 122.820 0.010 0.000 2.507 288 A HA 0.022 4.342 4.320 -0.000 0.000 0.235 288 A C 1.272 178.863 177.584 0.013 0.000 1.070 288 A CA -0.008 52.036 52.037 0.011 0.000 0.768 288 A CB -0.113 18.894 19.000 0.013 0.000 1.011 288 A HN 0.786 nan 8.150 nan 0.000 0.502 289 L N 1.022 122.253 121.223 0.014 0.000 2.005 289 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 289 L C 2.222 179.106 176.870 0.023 0.000 1.072 289 L CA 1.882 56.731 54.840 0.016 0.000 0.744 289 L CB -0.736 41.332 42.059 0.015 0.000 0.895 289 L HN 0.932 nan 8.230 nan 0.000 0.433 290 T N -2.098 112.471 114.554 0.024 0.000 3.624 290 T HA 0.072 4.421 4.350 -0.000 0.000 0.231 290 T C 0.156 174.875 174.700 0.032 0.000 0.865 290 T CA -0.187 61.931 62.100 0.031 0.000 0.926 290 T CB -0.454 68.430 68.868 0.026 0.000 1.189 290 T HN 0.228 nan 8.240 nan 0.000 0.640 291 E N 1.510 121.731 120.200 0.034 0.000 2.186 291 E HA 0.400 4.750 4.350 -0.000 0.000 0.255 291 E C -0.528 176.102 176.600 0.049 0.000 0.881 291 E CA -0.777 55.644 56.400 0.035 0.000 0.752 291 E CB 1.367 31.082 29.700 0.026 0.000 1.176 291 E HN 0.200 nan 8.360 nan 0.000 0.421 292 V N 5.740 125.689 119.914 0.057 0.000 2.814 292 V HA -0.044 4.076 4.120 -0.000 0.000 0.307 292 V C 0.735 176.876 176.094 0.079 0.000 1.089 292 V CA 0.772 63.121 62.300 0.082 0.000 1.212 292 V CB 0.500 32.365 31.823 0.071 0.000 0.912 292 V HN 0.735 nan 8.190 nan 0.000 0.497 293 I N 6.193 126.830 120.570 0.111 0.000 2.806 293 I HA 0.305 4.475 4.170 -0.000 0.000 0.272 293 I C -2.443 173.763 176.117 0.148 0.000 1.558 293 I CA -1.657 59.698 61.300 0.092 0.000 0.842 293 I CB 1.899 39.930 38.000 0.053 0.000 1.567 293 I HN 0.524 nan 8.210 nan 0.000 0.561 294 P HA 0.075 nan 4.420 nan 0.000 0.259 294 P C 0.213 177.642 177.300 0.216 0.000 1.211 294 P CA 0.168 63.418 63.100 0.249 0.000 0.810 294 P CB 0.399 32.175 31.700 0.128 0.000 0.815 295 L N 2.437 123.840 121.223 0.300 0.000 2.870 295 L HA -0.140 4.200 4.340 -0.000 0.000 0.330 295 L C 1.665 178.599 176.870 0.106 0.000 1.240 295 L CA 0.696 55.634 54.840 0.162 0.000 0.847 295 L CB -0.692 41.482 42.059 0.192 0.000 1.111 295 L HN 0.476 nan 8.230 nan 0.000 0.542 296 T N -1.109 113.479 114.554 0.057 0.000 2.898 296 T HA 0.099 4.449 4.350 -0.000 0.000 0.301 296 T C 0.992 175.717 174.700 0.042 0.000 1.049 296 T CA -0.566 61.558 62.100 0.040 0.000 1.095 296 T CB 1.169 70.049 68.868 0.020 0.000 0.976 296 T HN 0.681 nan 8.240 nan 0.000 0.539 297 E N 0.371 120.592 120.200 0.034 0.000 2.097 297 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 297 E C 1.959 178.574 176.600 0.024 0.000 1.000 297 E CA 1.585 58.004 56.400 0.031 0.000 0.804 297 E CB -0.107 29.606 29.700 0.022 0.000 0.740 297 E HN 0.882 nan 8.360 nan 0.000 0.454 298 E N 0.737 120.946 120.200 0.015 0.000 2.130 298 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 298 E C 1.723 178.326 176.600 0.005 0.000 0.998 298 E CA 1.486 57.890 56.400 0.006 0.000 0.806 298 E CB -0.214 29.486 29.700 0.000 0.000 0.738 298 E HN 0.273 nan 8.360 nan 0.000 0.459 299 A N 0.481 123.306 122.820 0.009 0.000 1.855 299 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 299 A C 2.208 179.807 177.584 0.025 0.000 1.191 299 A CA 1.734 53.773 52.037 0.002 0.000 0.613 299 A CB -0.824 18.173 19.000 -0.005 0.000 0.829 299 A HN 0.305 nan 8.150 nan 0.000 0.442 300 E N -0.527 119.706 120.200 0.055 0.000 2.273 300 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 300 E C 1.583 178.210 176.600 0.045 0.000 1.002 300 E CA 1.025 57.471 56.400 0.076 0.000 0.828 300 E CB -0.303 29.445 29.700 0.080 0.000 0.747 300 E HN 0.450 nan 8.360 nan 0.000 0.491 301 L N -0.028 121.210 121.223 0.025 0.000 2.270 301 L HA 0.062 4.402 4.340 -0.000 0.000 0.210 301 L C 1.911 178.783 176.870 0.003 0.000 1.104 301 L CA 1.408 56.255 54.840 0.012 0.000 0.804 301 L CB -0.134 41.929 42.059 0.006 0.000 0.937 301 L HN 0.026 nan 8.230 nan 0.000 0.450 302 E N -0.811 119.388 120.200 -0.002 0.000 2.122 302 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 302 E C 1.962 178.553 176.600 -0.016 0.000 0.977 302 E CA 0.914 57.304 56.400 -0.017 0.000 0.820 302 E CB -0.309 29.375 29.700 -0.027 0.000 0.770 302 E HN 0.340 nan 8.360 nan 0.000 0.462 303 L N 0.409 121.634 121.223 0.003 0.000 2.027 303 L HA 0.074 4.414 4.340 -0.000 0.000 0.206 303 L C 2.151 179.036 176.870 0.026 0.000 1.074 303 L CA 2.229 57.080 54.840 0.019 0.000 0.745 303 L CB -1.088 41.016 42.059 0.074 0.000 0.898 303 L HN 0.125 nan 8.230 nan 0.000 0.433 304 A N -0.488 122.352 122.820 0.032 0.000 1.883 304 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 304 A C 2.320 179.904 177.584 0.001 0.000 1.186 304 A CA 1.971 54.022 52.037 0.024 0.000 0.624 304 A CB -0.906 18.108 19.000 0.023 0.000 0.822 304 A HN 0.656 nan 8.150 nan 0.000 0.444 305 E N -0.104 120.090 120.200 -0.009 0.000 2.038 305 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 305 E C 1.859 178.432 176.600 -0.044 0.000 1.000 305 E CA 1.579 57.964 56.400 -0.024 0.000 0.803 305 E CB -0.206 29.479 29.700 -0.025 0.000 0.750 305 E HN 0.594 nan 8.360 nan 0.000 0.448 306 N N 0.636 119.306 118.700 -0.050 0.000 2.084 306 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 306 N C 1.736 177.196 175.510 -0.083 0.000 1.030 306 N CA 1.073 54.075 53.050 -0.081 0.000 0.849 306 N CB -0.377 38.064 38.487 -0.076 0.000 1.012 306 N HN 0.208 nan 8.380 nan 0.000 0.423 307 R N 1.110 121.586 120.500 -0.039 0.000 2.294 307 R HA -0.149 4.191 4.340 -0.000 0.000 0.250 307 R C 1.421 177.695 176.300 -0.044 0.000 1.181 307 R CA 1.048 57.135 56.100 -0.022 0.000 1.016 307 R CB -0.120 30.186 30.300 0.011 0.000 0.869 307 R HN 0.558 nan 8.270 nan 0.000 0.476 308 E N -0.057 120.106 120.200 -0.061 0.000 2.152 308 E HA 0.076 4.426 4.350 -0.000 0.000 0.195 308 E C 1.954 178.484 176.600 -0.116 0.000 0.934 308 E CA -0.010 56.350 56.400 -0.066 0.000 0.869 308 E CB 0.080 29.756 29.700 -0.040 0.000 0.842 308 E HN 0.180 nan 8.360 nan 0.000 0.472 309 I N 2.162 122.645 120.570 -0.146 0.000 2.576 309 I HA -0.317 3.853 4.170 -0.000 0.000 0.263 309 I C 2.124 177.994 176.117 -0.412 0.000 1.183 309 I CA 0.925 62.102 61.300 -0.205 0.000 1.432 309 I CB -0.479 37.402 38.000 -0.198 0.000 1.100 309 I HN 0.144 nan 8.210 nan 0.000 0.452 310 L N 0.534 121.494 121.223 -0.438 0.000 2.034 310 L HA -0.122 4.218 4.340 -0.000 0.000 0.203 310 L C 2.442 179.191 176.870 -0.201 0.000 1.074 310 L CA 1.353 55.832 54.840 -0.601 0.000 0.748 310 L CB -0.696 41.164 42.059 -0.333 0.000 0.905 310 L HN 0.113 nan 8.230 nan 0.000 0.439 311 K N 0.414 120.770 120.400 -0.073 0.000 2.362 311 K HA -0.147 4.173 4.320 -0.000 0.000 0.202 311 K C -0.042 176.585 176.600 0.045 0.000 1.045 311 K CA 0.914 57.211 56.287 0.018 0.000 0.936 311 K CB -0.097 32.411 32.500 0.014 0.000 0.747 311 K HN 0.236 nan 8.250 nan 0.000 0.467 312 E N 1.579 121.792 120.200 0.022 0.000 2.042 312 E HA 0.113 4.463 4.350 -0.000 0.000 0.260 312 E C -2.295 174.390 176.600 0.142 0.000 0.975 312 E CA -2.054 54.381 56.400 0.059 0.000 0.799 312 E CB 0.498 30.213 29.700 0.026 0.000 1.131 312 E HN 0.092 nan 8.360 nan 0.000 0.423 313 P HA -0.132 nan 4.420 nan 0.000 0.272 313 P C 0.201 177.605 177.300 0.174 0.000 1.225 313 P CA -0.026 63.203 63.100 0.215 0.000 0.800 313 P CB 0.462 32.240 31.700 0.130 0.000 0.894 314 V N -1.513 118.465 119.914 0.106 0.000 3.613 314 V HA 0.123 4.243 4.120 -0.000 0.000 0.283 314 V C 2.291 178.431 176.094 0.077 0.000 1.052 314 V CA 0.078 62.428 62.300 0.083 0.000 0.937 314 V CB -0.531 31.292 31.823 -0.001 0.000 1.241 314 V HN 0.786 nan 8.190 nan 0.000 0.429 315 H N 0.592 119.690 119.070 0.047 0.000 2.261 315 H HA -0.036 4.520 4.556 -0.000 0.000 0.301 315 H C 1.881 177.257 175.328 0.079 0.000 1.067 315 H CA 2.185 58.267 56.048 0.056 0.000 1.297 315 H CB -0.721 29.068 29.762 0.045 0.000 1.377 315 H HN 1.051 nan 8.280 nan 0.000 0.492 316 G N 1.362 109.651 108.800 -0.851 0.000 3.545 316 G HA2 -0.451 3.509 3.960 -0.000 0.000 0.372 316 G HA3 -0.451 3.509 3.960 -0.000 0.000 0.372 316 G C 0.886 175.474 174.900 -0.521 0.000 2.079 316 G CA 2.270 46.996 45.100 -0.624 0.000 2.328 316 G HN 0.547 nan 8.290 nan 0.000 0.909 317 V N 1.153 120.921 119.914 -0.242 0.000 2.747 317 V HA 0.199 4.319 4.120 -0.000 0.000 0.240 317 V C 0.053 176.219 176.094 0.121 0.000 1.001 317 V CA 1.259 63.558 62.300 -0.001 0.000 1.214 317 V CB -1.010 30.848 31.823 0.059 0.000 1.074 317 V HN 0.637 nan 8.190 nan 0.000 0.481 318 Y N 6.429 126.738 120.300 0.015 0.000 2.484 318 Y HA 0.341 4.891 4.550 -0.000 0.000 0.348 318 Y C -0.906 175.075 175.900 0.135 0.000 1.103 318 Y CA -2.573 55.592 58.100 0.109 0.000 1.317 318 Y CB 0.664 39.236 38.460 0.185 0.000 1.096 318 Y HN 0.562 nan 8.280 nan 0.000 0.568 319 Y N 5.264 125.678 120.300 0.190 0.000 2.585 319 Y HA 0.357 4.907 4.550 -0.000 0.000 0.354 319 Y C -0.214 175.664 175.900 -0.037 0.000 1.024 319 Y CA -0.671 57.438 58.100 0.014 0.000 1.321 319 Y CB 0.211 38.778 38.460 0.179 0.000 1.151 319 Y HN 0.552 nan 8.280 nan 0.000 0.525 320 D N 8.809 128.794 120.400 -0.692 0.000 2.365 320 D HA 0.195 4.835 4.640 -0.000 0.000 0.237 320 D C -2.114 173.707 176.300 -0.800 0.000 1.190 320 D CA -2.231 51.376 54.000 -0.657 0.000 0.867 320 D CB 1.753 42.134 40.800 -0.699 0.000 1.050 320 D HN 0.368 nan 8.370 nan 0.000 0.491 321 P HA -0.050 nan 4.420 nan 0.000 0.236 321 P C 0.899 178.039 177.300 -0.266 0.000 1.172 321 P CA 0.498 63.253 63.100 -0.575 0.000 0.759 321 P CB 0.367 31.898 31.700 -0.282 0.000 0.843 322 S N -1.750 113.807 115.700 -0.238 0.000 2.575 322 S HA 0.105 4.575 4.470 -0.000 0.000 0.215 322 S C 0.814 175.330 174.600 -0.139 0.000 0.966 322 S CA 0.091 58.210 58.200 -0.136 0.000 0.911 322 S CB -0.304 62.839 63.200 -0.094 0.000 0.780 322 S HN -0.107 nan 8.310 nan 0.000 0.514 323 K N 1.199 121.480 120.400 -0.198 0.000 2.303 323 K HA 0.445 4.765 4.320 -0.000 0.000 0.233 323 K C -1.064 175.444 176.600 -0.153 0.000 1.046 323 K CA -0.708 55.478 56.287 -0.168 0.000 0.895 323 K CB 0.398 32.775 32.500 -0.204 0.000 1.220 323 K HN 0.097 nan 8.250 nan 0.000 0.470 324 D N 1.026 121.337 120.400 -0.148 0.000 2.217 324 D HA 0.345 4.985 4.640 -0.000 0.000 0.248 324 D C -0.281 175.875 176.300 -0.240 0.000 1.008 324 D CA -0.440 53.460 54.000 -0.166 0.000 0.914 324 D CB 1.363 42.076 40.800 -0.147 0.000 1.182 324 D HN 0.166 nan 8.370 nan 0.000 0.451 325 L N 2.373 123.412 121.223 -0.305 0.000 2.276 325 L HA 0.423 4.763 4.340 -0.000 0.000 0.286 325 L C 0.107 176.678 176.870 -0.499 0.000 1.061 325 L CA -0.493 54.075 54.840 -0.454 0.000 0.807 325 L CB 0.897 42.610 42.059 -0.577 0.000 1.177 325 L HN 0.153 nan 8.230 nan 0.000 0.429 326 I N 2.867 123.051 120.570 -0.643 0.000 2.412 326 I HA 0.578 4.748 4.170 -0.000 0.000 0.296 326 I C 0.026 175.626 176.117 -0.862 0.000 0.987 326 I CA -0.323 60.535 61.300 -0.737 0.000 1.180 326 I CB 1.911 39.388 38.000 -0.872 0.000 1.340 326 I HN 0.625 nan 8.210 nan 0.000 0.455 327 A N 5.951 128.338 122.820 -0.722 0.000 2.330 327 A HA 0.658 4.978 4.320 -0.000 0.000 0.313 327 A C -0.728 176.672 177.584 -0.308 0.000 1.124 327 A CA -0.553 51.119 52.037 -0.608 0.000 0.774 327 A CB 0.873 19.272 19.000 -1.002 0.000 1.198 327 A HN 0.727 nan 8.150 nan 0.000 0.465 328 E N 1.643 121.794 120.200 -0.081 0.000 2.195 328 E HA 0.647 4.997 4.350 -0.000 0.000 0.271 328 E C -1.128 175.560 176.600 0.146 0.000 0.923 328 E CA -0.486 55.954 56.400 0.067 0.000 0.790 328 E CB 2.242 32.034 29.700 0.154 0.000 1.155 328 E HN 0.622 nan 8.360 nan 0.000 0.402 329 I N 2.383 123.055 120.570 0.170 0.000 2.608 329 I HA 0.205 4.375 4.170 -0.000 0.000 0.295 329 I C -0.687 175.575 176.117 0.242 0.000 1.049 329 I CA -0.968 60.476 61.300 0.239 0.000 1.063 329 I CB 1.903 40.038 38.000 0.226 0.000 1.248 329 I HN 0.348 nan 8.210 nan 0.000 0.424 330 Q N 5.333 125.289 119.800 0.261 0.000 2.304 330 Q HA 0.347 4.687 4.340 -0.000 0.000 0.270 330 Q C -0.957 175.132 176.000 0.149 0.000 1.035 330 Q CA -0.996 54.920 55.803 0.190 0.000 0.781 330 Q CB 2.530 31.332 28.738 0.106 0.000 1.261 330 Q HN 0.536 nan 8.270 nan 0.000 0.444 331 K N 2.288 122.706 120.400 0.029 0.000 2.430 331 K HA -0.097 4.223 4.320 -0.000 0.000 0.280 331 K C 0.029 176.387 176.600 -0.403 0.000 1.063 331 K CA 0.414 56.375 56.287 -0.543 0.000 1.071 331 K CB 0.641 32.826 32.500 -0.526 0.000 0.899 331 K HN 0.549 nan 8.250 nan 0.000 0.473 332 Q N 3.212 122.727 119.800 -0.475 0.000 1.900 332 Q HA 0.259 4.599 4.340 -0.000 0.000 0.322 332 Q C 0.894 176.730 176.000 -0.274 0.000 0.959 332 Q CA 1.511 57.154 55.803 -0.268 0.000 0.866 332 Q CB -0.355 28.279 28.738 -0.173 0.000 1.196 332 Q HN 0.803 nan 8.270 nan 0.000 0.458 333 G N -0.550 108.093 108.800 -0.261 0.000 3.434 333 G HA2 0.291 4.251 3.960 -0.000 0.000 0.197 333 G HA3 0.291 4.251 3.960 -0.000 0.000 0.197 333 G C -1.003 173.768 174.900 -0.214 0.000 1.559 333 G CA -0.446 44.538 45.100 -0.193 0.000 0.852 333 G HN 0.315 nan 8.290 nan 0.000 0.682 334 Q N 0.529 120.245 119.800 -0.140 0.000 2.465 334 Q HA 0.471 4.811 4.340 -0.000 0.000 0.237 334 Q C 0.391 176.344 176.000 -0.078 0.000 1.051 334 Q CA -0.110 55.629 55.803 -0.108 0.000 0.874 334 Q CB 1.216 29.915 28.738 -0.065 0.000 1.207 334 Q HN 1.112 nan 8.270 nan 0.000 0.508 335 G N 2.488 111.243 108.800 -0.075 0.000 2.132 335 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.234 335 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.234 335 G C -0.174 174.762 174.900 0.061 0.000 0.989 335 G CA -0.280 44.854 45.100 0.057 0.000 0.676 335 G HN 0.532 nan 8.290 nan 0.000 0.522 336 Q N -1.266 118.446 119.800 -0.146 0.000 2.337 336 Q HA 0.614 4.954 4.340 -0.000 0.000 0.270 336 Q C -1.270 174.585 176.000 -0.241 0.000 1.043 336 Q CA -0.737 55.034 55.803 -0.052 0.000 0.794 336 Q CB 1.685 30.391 28.738 -0.054 0.000 1.281 336 Q HN 0.312 nan 8.270 nan 0.000 0.446 337 W N 1.341 122.717 121.300 0.126 0.000 2.781 337 W HA 0.352 5.012 4.660 -0.000 0.000 0.333 337 W C -0.028 176.575 176.519 0.141 0.000 1.047 337 W CA -0.594 56.839 57.345 0.146 0.000 1.236 337 W CB 1.668 31.255 29.460 0.211 0.000 1.394 337 W HN 0.468 nan 8.180 nan 0.000 0.466 338 T N -0.082 114.613 114.554 0.234 0.000 2.934 338 T HA 0.813 5.163 4.350 -0.000 0.000 0.283 338 T C -0.986 173.806 174.700 0.154 0.000 1.005 338 T CA -0.460 61.671 62.100 0.052 0.000 1.041 338 T CB 1.568 70.335 68.868 -0.170 0.000 1.042 338 T HN 0.464 nan 8.240 nan 0.000 0.505 339 Y N -1.192 119.084 120.300 -0.040 0.000 2.581 339 Y HA 0.754 5.304 4.550 -0.000 0.000 0.337 339 Y C -1.624 174.244 175.900 -0.052 0.000 1.108 339 Y CA -1.465 56.625 58.100 -0.017 0.000 1.033 339 Y CB 1.300 39.787 38.460 0.044 0.000 1.318 339 Y HN 0.622 nan 8.280 nan 0.000 0.459 340 Q N 2.720 122.663 119.800 0.239 0.000 2.331 340 Q HA 0.673 5.013 4.340 -0.000 0.000 0.272 340 Q C -1.426 174.662 176.000 0.146 0.000 1.062 340 Q CA -0.564 55.353 55.803 0.191 0.000 0.806 340 Q CB 3.202 32.071 28.738 0.217 0.000 1.312 340 Q HN 0.779 nan 8.270 nan 0.000 0.431 341 I N 3.645 124.272 120.570 0.096 0.000 2.378 341 I HA 0.582 4.752 4.170 -0.000 0.000 0.291 341 I C -0.979 175.079 176.117 -0.098 0.000 0.992 341 I CA -0.979 60.234 61.300 -0.145 0.000 1.154 341 I CB 0.692 38.621 38.000 -0.119 0.000 1.315 341 I HN 0.685 nan 8.210 nan 0.000 0.448 342 Y N 3.225 123.409 120.300 -0.194 0.000 2.744 342 Y HA 0.462 5.012 4.550 -0.000 0.000 0.330 342 Y C -0.358 175.416 175.900 -0.210 0.000 1.263 342 Y CA -0.949 57.045 58.100 -0.176 0.000 1.065 342 Y CB 1.019 39.405 38.460 -0.124 0.000 1.306 342 Y HN 0.447 nan 8.280 nan 0.000 0.459 343 Q N -0.550 119.319 119.800 0.114 0.000 2.254 343 Q HA 0.303 4.643 4.340 -0.000 0.000 0.259 343 Q C -0.862 175.207 176.000 0.116 0.000 0.815 343 Q CA 0.046 55.850 55.803 0.001 0.000 0.961 343 Q CB 1.670 30.333 28.738 -0.125 0.000 1.140 343 Q HN 0.570 nan 8.270 nan 0.000 0.502 344 E N 1.153 121.449 120.200 0.160 0.000 2.292 344 E HA 0.361 4.711 4.350 -0.000 0.000 0.272 344 E C -2.735 173.804 176.600 -0.101 0.000 0.881 344 E CA -2.323 54.109 56.400 0.055 0.000 0.754 344 E CB 1.904 31.625 29.700 0.034 0.000 1.201 344 E HN -0.149 nan 8.360 nan 0.000 0.425 345 P HA -0.014 nan 4.420 nan 0.000 0.261 345 P C -0.369 176.722 177.300 -0.349 0.000 1.173 345 P CA 0.516 63.235 63.100 -0.635 0.000 0.760 345 P CB -0.052 31.410 31.700 -0.396 0.000 0.783 346 F N 0.452 120.188 119.950 -0.356 0.000 2.840 346 F HA -0.247 4.280 4.527 -0.000 0.000 0.310 346 F C 0.534 176.221 175.800 -0.188 0.000 0.688 346 F CA 0.799 58.661 58.000 -0.229 0.000 1.286 346 F CB -1.825 37.054 39.000 -0.201 0.000 1.612 346 F HN 0.350 nan 8.300 nan 0.000 0.335 347 K N 1.217 121.587 120.400 -0.050 0.000 2.606 347 K HA 0.291 4.611 4.320 -0.000 0.000 0.196 347 K C -0.530 176.082 176.600 0.021 0.000 1.048 347 K CA -0.361 55.920 56.287 -0.010 0.000 1.017 347 K CB 0.404 32.920 32.500 0.027 0.000 1.413 347 K HN 0.246 nan 8.250 nan 0.000 0.568 348 N N 2.504 121.219 118.700 0.026 0.000 2.452 348 N HA 0.061 4.801 4.740 -0.000 0.000 0.266 348 N C 0.855 176.422 175.510 0.096 0.000 1.175 348 N CA -0.172 52.935 53.050 0.096 0.000 0.945 348 N CB 0.861 39.413 38.487 0.108 0.000 1.063 348 N HN 0.244 nan 8.380 nan 0.000 0.472 349 L N 1.737 123.031 121.223 0.117 0.000 2.478 349 L HA 0.105 4.445 4.340 -0.000 0.000 0.223 349 L C 0.766 177.784 176.870 0.247 0.000 1.140 349 L CA 0.680 55.627 54.840 0.178 0.000 0.842 349 L CB -0.202 41.957 42.059 0.167 0.000 0.953 349 L HN 0.598 nan 8.230 nan 0.000 0.452 350 K N -0.306 120.212 120.400 0.198 0.000 2.653 350 K HA 0.238 4.558 4.320 -0.000 0.000 0.274 350 K C -1.281 175.395 176.600 0.128 0.000 0.974 350 K CA -0.335 56.064 56.287 0.187 0.000 0.868 350 K CB 1.551 34.216 32.500 0.276 0.000 1.408 350 K HN -0.076 nan 8.250 nan 0.000 0.397 351 T N -0.437 114.135 114.554 0.030 0.000 2.903 351 T HA 0.900 5.250 4.350 -0.000 0.000 0.299 351 T C -0.086 174.393 174.700 -0.368 0.000 1.093 351 T CA -0.160 61.859 62.100 -0.136 0.000 1.002 351 T CB 2.044 70.873 68.868 -0.065 0.000 1.127 351 T HN 0.757 nan 8.240 nan 0.000 0.488 352 G N 0.418 108.692 108.800 -0.876 0.000 2.731 352 G HA2 0.704 4.664 3.960 -0.000 0.000 0.309 352 G HA3 0.704 4.664 3.960 -0.000 0.000 0.309 352 G C -1.912 172.541 174.900 -0.745 0.000 1.273 352 G CA -0.916 43.625 45.100 -0.932 0.000 0.798 352 G HN 0.858 nan 8.290 nan 0.000 0.509 353 K N -1.434 118.758 120.400 -0.347 0.000 2.597 353 K HA 0.543 4.863 4.320 -0.000 0.000 0.282 353 K C -2.442 174.328 176.600 0.284 0.000 0.975 353 K CA -0.818 55.478 56.287 0.014 0.000 0.867 353 K CB 2.578 35.079 32.500 0.001 0.000 1.465 353 K HN 0.671 nan 8.250 nan 0.000 0.417 354 Y N 0.582 121.016 120.300 0.224 0.000 2.534 354 Y HA 0.705 5.255 4.550 -0.000 0.000 0.345 354 Y C -2.014 174.027 175.900 0.235 0.000 1.031 354 Y CA -0.168 58.069 58.100 0.228 0.000 1.022 354 Y CB 2.512 41.118 38.460 0.242 0.000 1.292 354 Y HN 0.727 nan 8.280 nan 0.000 0.459 355 A N 5.043 127.446 122.820 -0.695 0.000 2.530 355 A HA 0.693 5.013 4.320 -0.000 0.000 0.297 355 A C -1.572 175.707 177.584 -0.507 0.000 1.059 355 A CA -0.768 51.019 52.037 -0.417 0.000 0.782 355 A CB 1.172 20.098 19.000 -0.124 0.000 1.301 355 A HN 0.798 nan 8.150 nan 0.000 0.394 356 R N 2.182 122.487 120.500 -0.325 0.000 2.687 356 R HA 0.480 4.820 4.340 -0.000 0.000 0.264 356 R C 0.419 176.704 176.300 -0.025 0.000 1.715 356 R CA 0.101 56.111 56.100 -0.150 0.000 1.633 356 R CB 1.052 31.282 30.300 -0.118 0.000 1.353 356 R HN 1.301 nan 8.270 nan 0.000 0.653 357 M N 0.511 120.102 119.600 -0.015 0.000 2.125 357 M HA -0.033 4.447 4.480 -0.000 0.000 0.377 357 M C 0.930 177.242 176.300 0.021 0.000 1.055 357 M CA 1.418 56.724 55.300 0.009 0.000 0.793 357 M CB -1.191 31.403 32.600 -0.009 0.000 1.729 357 M HN 0.665 nan 8.290 nan 0.000 0.496 358 R N 2.783 123.300 120.500 0.028 0.000 2.459 358 R HA 0.529 4.869 4.340 -0.000 0.000 0.301 358 R C 1.127 177.431 176.300 0.008 0.000 1.286 358 R CA 0.663 56.778 56.100 0.025 0.000 1.046 358 R CB -1.182 29.134 30.300 0.026 0.000 1.071 358 R HN 2.222 nan 8.270 nan 0.000 0.512 359 G N -0.364 108.439 108.800 0.006 0.000 2.892 359 G HA2 0.317 4.277 3.960 -0.000 0.000 0.184 359 G HA3 0.317 4.277 3.960 -0.000 0.000 0.184 359 G C 1.531 176.431 174.900 0.001 0.000 1.238 359 G CA 0.848 45.949 45.100 0.001 0.000 0.722 359 G HN 0.908 nan 8.290 nan 0.000 0.777 360 A N 0.016 122.837 122.820 0.002 0.000 1.854 360 A HA 0.336 4.656 4.320 -0.000 0.000 0.214 360 A C 1.662 179.249 177.584 0.006 0.000 1.192 360 A CA 2.358 54.398 52.037 0.004 0.000 0.611 360 A CB -1.055 17.948 19.000 0.005 0.000 0.832 360 A HN 1.459 nan 8.150 nan 0.000 0.442 361 H N -1.272 117.800 119.070 0.003 0.000 2.355 361 H HA 0.635 5.191 4.556 -0.000 0.000 0.232 361 H C 0.707 176.026 175.328 -0.016 0.000 1.422 361 H CA 0.587 56.631 56.048 -0.006 0.000 1.261 361 H CB -1.004 28.753 29.762 -0.009 0.000 1.595 361 H HN 0.619 nan 8.280 nan 0.000 0.529 362 T N 0.013 114.563 114.554 -0.007 0.000 3.829 362 T HA 0.035 4.385 4.350 -0.000 0.000 0.251 362 T C 0.640 175.338 174.700 -0.004 0.000 1.030 362 T CA 0.367 62.469 62.100 0.003 0.000 0.954 362 T CB -1.101 67.768 68.868 0.001 0.000 1.120 362 T HN 0.782 nan 8.240 nan 0.000 0.633 363 N N -0.150 118.530 118.700 -0.034 0.000 2.473 363 N HA 0.203 4.943 4.740 -0.000 0.000 0.291 363 N C 0.038 175.543 175.510 -0.008 0.000 1.083 363 N CA -0.778 52.235 53.050 -0.062 0.000 0.951 363 N CB 1.063 39.453 38.487 -0.161 0.000 1.164 363 N HN -0.005 nan 8.380 nan 0.000 0.480 364 D N 1.814 122.242 120.400 0.047 0.000 2.085 364 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 364 D C 1.879 178.227 176.300 0.081 0.000 0.981 364 D CA 1.095 55.214 54.000 0.199 0.000 0.834 364 D CB -0.144 40.788 40.800 0.221 0.000 0.992 364 D HN 0.293 nan 8.370 nan 0.000 0.457 365 V N 1.007 120.920 119.914 -0.002 0.000 2.453 365 V HA -0.238 3.882 4.120 -0.000 0.000 0.252 365 V C 2.354 178.302 176.094 -0.242 0.000 1.068 365 V CA 1.596 63.880 62.300 -0.027 0.000 1.070 365 V CB -0.429 31.411 31.823 0.027 0.000 0.664 365 V HN 0.221 nan 8.190 nan 0.000 0.461 366 K N -0.399 119.683 120.400 -0.530 0.000 2.103 366 K HA -0.192 4.128 4.320 -0.000 0.000 0.204 366 K C 2.217 178.604 176.600 -0.355 0.000 1.052 366 K CA 1.376 57.153 56.287 -0.849 0.000 0.945 366 K CB -0.017 31.848 32.500 -1.059 0.000 0.722 366 K HN 0.527 nan 8.250 nan 0.000 0.443 367 Q N 0.425 120.099 119.800 -0.210 0.000 2.046 367 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 367 Q C 2.072 177.790 176.000 -0.470 0.000 0.975 367 Q CA 1.229 56.939 55.803 -0.155 0.000 0.836 367 Q CB -0.112 28.686 28.738 0.100 0.000 0.896 367 Q HN 0.189 nan 8.270 nan 0.000 0.428 368 L N 0.442 121.303 121.223 -0.604 0.000 2.079 368 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 368 L C 1.997 178.751 176.870 -0.193 0.000 1.081 368 L CA 1.936 56.415 54.840 -0.602 0.000 0.752 368 L CB -0.714 41.158 42.059 -0.313 0.000 0.896 368 L HN 0.182 nan 8.230 nan 0.000 0.433 369 T N -1.058 113.483 114.554 -0.021 0.000 2.821 369 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 369 T C 1.723 176.367 174.700 -0.093 0.000 1.046 369 T CA 1.449 63.641 62.100 0.154 0.000 1.139 369 T CB -0.078 68.903 68.868 0.189 0.000 0.871 369 T HN 0.439 nan 8.240 nan 0.000 0.454 370 E N 0.907 120.972 120.200 -0.225 0.000 2.046 370 E HA 0.010 4.360 4.350 -0.000 0.000 0.190 370 E C 2.531 178.765 176.600 -0.611 0.000 0.982 370 E CA 0.884 57.093 56.400 -0.319 0.000 0.800 370 E CB -0.169 29.436 29.700 -0.158 0.000 0.756 370 E HN 0.436 nan 8.360 nan 0.000 0.449 371 A N 0.690 123.006 122.820 -0.841 0.000 1.972 371 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 371 A C 2.403 179.705 177.584 -0.470 0.000 1.169 371 A CA 0.985 52.494 52.037 -0.880 0.000 0.635 371 A CB -0.484 18.098 19.000 -0.698 0.000 0.810 371 A HN 0.127 nan 8.150 nan 0.000 0.446 372 V N -0.255 119.429 119.914 -0.383 0.000 2.427 372 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 372 V C 2.565 178.576 176.094 -0.138 0.000 1.051 372 V CA 2.216 64.255 62.300 -0.435 0.000 1.048 372 V CB -0.720 30.843 31.823 -0.434 0.000 0.666 372 V HN 0.655 nan 8.190 nan 0.000 0.456 373 Q N -0.439 119.278 119.800 -0.140 0.000 2.230 373 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 373 Q C 2.280 178.341 176.000 0.101 0.000 0.963 373 Q CA 1.397 57.191 55.803 -0.015 0.000 0.866 373 Q CB -0.087 28.432 28.738 -0.365 0.000 0.931 373 Q HN 0.624 nan 8.270 nan 0.000 0.452 374 K N 1.101 121.473 120.400 -0.045 0.000 2.044 374 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 374 K C 1.855 178.427 176.600 -0.046 0.000 1.049 374 K CA 0.806 57.101 56.287 0.013 0.000 0.945 374 K CB 0.012 32.469 32.500 -0.072 0.000 0.724 374 K HN 0.102 nan 8.250 nan 0.000 0.440 375 I N 1.363 121.836 120.570 -0.163 0.000 2.335 375 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 375 I C 1.978 178.070 176.117 -0.042 0.000 1.129 375 I CA 1.232 62.389 61.300 -0.239 0.000 1.402 375 I CB -0.386 37.422 38.000 -0.320 0.000 1.069 375 I HN 0.277 nan 8.210 nan 0.000 0.424 376 T N -0.113 114.502 114.554 0.103 0.000 2.770 376 T HA -0.117 4.233 4.350 -0.000 0.000 0.258 376 T C 1.963 176.592 174.700 -0.119 0.000 1.039 376 T CA 1.879 63.971 62.100 -0.014 0.000 1.143 376 T CB -0.305 68.523 68.868 -0.067 0.000 0.866 376 T HN 0.314 nan 8.240 nan 0.000 0.428 377 T N 2.504 117.100 114.554 0.070 0.000 2.653 377 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 377 T C 1.885 176.617 174.700 0.054 0.000 1.035 377 T CA 1.575 63.767 62.100 0.154 0.000 1.154 377 T CB -0.414 68.656 68.868 0.336 0.000 0.862 377 T HN 0.539 nan 8.240 nan 0.000 0.441 378 E N 0.912 121.113 120.200 0.002 0.000 2.049 378 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 378 E C 2.629 179.178 176.600 -0.086 0.000 1.007 378 E CA 1.533 57.866 56.400 -0.113 0.000 0.809 378 E CB -0.245 29.185 29.700 -0.449 0.000 0.749 378 E HN 0.391 nan 8.360 nan 0.000 0.450 379 S N 0.895 116.559 115.700 -0.060 0.000 2.400 379 S HA -0.146 4.324 4.470 -0.000 0.000 0.232 379 S C 2.035 176.565 174.600 -0.116 0.000 1.025 379 S CA 0.862 59.105 58.200 0.073 0.000 0.993 379 S CB -0.232 62.998 63.200 0.050 0.000 0.808 379 S HN 0.222 nan 8.310 nan 0.000 0.478 380 I N 0.965 121.356 120.570 -0.297 0.000 2.315 380 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 380 I C 2.158 178.041 176.117 -0.391 0.000 1.117 380 I CA 0.826 61.817 61.300 -0.515 0.000 1.404 380 I CB -0.509 37.044 38.000 -0.746 0.000 1.071 380 I HN 0.168 nan 8.210 nan 0.000 0.419 381 V N 1.363 121.116 119.914 -0.268 0.000 2.270 381 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 381 V C 2.294 178.331 176.094 -0.095 0.000 1.043 381 V CA 1.915 64.132 62.300 -0.138 0.000 1.014 381 V CB -0.337 31.523 31.823 0.062 0.000 0.645 381 V HN 0.308 nan 8.190 nan 0.000 0.447 382 I N -1.603 118.821 120.570 -0.245 0.000 2.233 382 I HA -0.179 3.991 4.170 -0.000 0.000 0.243 382 I C 2.040 177.783 176.117 -0.625 0.000 1.093 382 I CA 1.611 62.571 61.300 -0.566 0.000 1.380 382 I CB -0.236 37.010 38.000 -1.255 0.000 1.067 382 I HN 0.411 nan 8.210 nan 0.000 0.413 383 W N 0.099 121.171 121.300 -0.379 0.000 2.870 383 W HA 0.371 5.031 4.660 -0.000 0.000 0.358 383 W C 1.355 177.344 176.519 -0.884 0.000 1.043 383 W CA 0.510 57.504 57.345 -0.585 0.000 1.692 383 W CB -0.074 28.987 29.460 -0.665 0.000 1.100 383 W HN 0.308 nan 8.180 nan 0.000 0.557 384 G N 2.736 110.987 108.800 -0.915 0.000 2.160 384 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.251 384 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.251 384 G C 0.118 174.887 174.900 -0.218 0.000 1.008 384 G CA 1.084 45.786 45.100 -0.664 0.000 0.724 384 G HN 0.370 nan 8.290 nan 0.000 0.514 385 K N -1.310 118.955 120.400 -0.224 0.000 2.575 385 K HA 0.699 5.019 4.320 -0.000 0.000 0.279 385 K C -0.185 176.301 176.600 -0.190 0.000 0.969 385 K CA -0.301 55.920 56.287 -0.109 0.000 0.868 385 K CB 1.121 33.621 32.500 0.001 0.000 1.457 385 K HN 0.534 nan 8.250 nan 0.000 0.426 386 T N -0.461 114.001 114.554 -0.153 0.000 2.918 386 T HA 0.613 4.963 4.350 -0.000 0.000 0.283 386 T C -2.209 172.367 174.700 -0.205 0.000 1.001 386 T CA -1.358 60.620 62.100 -0.204 0.000 1.041 386 T CB 1.175 69.940 68.868 -0.171 0.000 1.028 386 T HN 0.538 nan 8.240 nan 0.000 0.511 387 P HA 0.431 nan 4.420 nan 0.000 0.286 387 P C -1.295 175.792 177.300 -0.355 0.000 1.292 387 P CA -0.982 61.868 63.100 -0.415 0.000 0.842 387 P CB 1.157 32.465 31.700 -0.654 0.000 1.207 388 K N 0.951 121.130 120.400 -0.368 0.000 2.240 388 K HA 0.387 4.707 4.320 -0.000 0.000 0.271 388 K C -0.942 175.484 176.600 -0.288 0.000 1.018 388 K CA -0.493 55.666 56.287 -0.214 0.000 0.874 388 K CB 0.165 32.553 32.500 -0.187 0.000 1.098 388 K HN 0.217 nan 8.250 nan 0.000 0.458 389 F N 2.576 122.433 119.950 -0.156 0.000 2.377 389 F HA 0.307 4.834 4.527 -0.000 0.000 0.328 389 F C 0.609 176.276 175.800 -0.222 0.000 1.094 389 F CA -0.363 57.526 58.000 -0.186 0.000 1.093 389 F CB 1.204 40.093 39.000 -0.186 0.000 1.214 389 F HN 0.251 nan 8.300 nan 0.000 0.518 390 K N 4.042 124.436 120.400 -0.010 0.000 2.419 390 K HA 0.373 4.693 4.320 -0.000 0.000 0.244 390 K C -1.146 175.416 176.600 -0.063 0.000 1.045 390 K CA -0.267 55.981 56.287 -0.065 0.000 1.004 390 K CB 0.690 33.177 32.500 -0.022 0.000 1.376 390 K HN 0.468 nan 8.250 nan 0.000 0.460 391 L N 4.918 126.008 121.223 -0.222 0.000 2.313 391 L HA 0.204 4.544 4.340 -0.000 0.000 0.282 391 L C -1.779 175.064 176.870 -0.045 0.000 1.092 391 L CA -1.823 52.865 54.840 -0.252 0.000 0.831 391 L CB 0.294 41.942 42.059 -0.684 0.000 1.159 391 L HN 0.256 nan 8.230 nan 0.000 0.442 392 P HA 0.281 nan 4.420 nan 0.000 0.247 392 P C -0.587 176.808 177.300 0.159 0.000 1.756 392 P CA 0.236 63.411 63.100 0.125 0.000 1.117 392 P CB 0.737 32.531 31.700 0.156 0.000 1.869 393 I N -0.314 120.363 120.570 0.178 0.000 2.947 393 I HA 0.218 4.388 4.170 -0.000 0.000 0.301 393 I C -1.317 174.884 176.117 0.140 0.000 1.453 393 I CA -1.024 60.388 61.300 0.187 0.000 0.984 393 I CB 2.668 40.809 38.000 0.236 0.000 1.333 393 I HN -0.030 nan 8.210 nan 0.000 0.475 394 Q N 4.635 124.472 119.800 0.062 0.000 2.314 394 Q HA 0.110 4.450 4.340 -0.000 0.000 0.258 394 Q C 0.704 176.531 176.000 -0.289 0.000 0.954 394 Q CA 0.089 55.857 55.803 -0.058 0.000 0.890 394 Q CB 1.555 30.296 28.738 0.004 0.000 1.210 394 Q HN 0.647 nan 8.270 nan 0.000 0.410 395 K N 3.200 123.215 120.400 -0.641 0.000 2.015 395 K HA -0.278 4.042 4.320 -0.000 0.000 0.216 395 K C 1.102 177.426 176.600 -0.461 0.000 1.052 395 K CA 2.346 57.940 56.287 -1.154 0.000 0.937 395 K CB 0.168 32.175 32.500 -0.822 0.000 0.719 395 K HN 0.592 nan 8.250 nan 0.000 0.446 396 E N -0.087 120.003 120.200 -0.183 0.000 2.110 396 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 396 E C 1.969 178.548 176.600 -0.036 0.000 0.988 396 E CA 1.891 58.264 56.400 -0.046 0.000 0.804 396 E CB -0.286 29.453 29.700 0.064 0.000 0.745 396 E HN 0.386 nan 8.360 nan 0.000 0.458 397 T N 0.419 114.996 114.554 0.038 0.000 2.708 397 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 397 T C 1.294 176.114 174.700 0.201 0.000 1.037 397 T CA 1.175 63.388 62.100 0.188 0.000 1.146 397 T CB -0.397 68.597 68.868 0.210 0.000 0.865 397 T HN 0.406 nan 8.240 nan 0.000 0.435 398 W N 2.582 123.860 121.300 -0.037 0.000 2.355 398 W HA -0.120 4.540 4.660 -0.000 0.000 0.309 398 W C 1.785 178.262 176.519 -0.070 0.000 1.206 398 W CA 1.379 58.699 57.345 -0.040 0.000 1.284 398 W CB -0.179 29.228 29.460 -0.088 0.000 1.145 398 W HN 0.404 nan 8.180 nan 0.000 0.502 399 E N -0.537 119.558 120.200 -0.175 0.000 2.265 399 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 399 E C 1.924 178.225 176.600 -0.499 0.000 0.996 399 E CA 1.629 57.773 56.400 -0.427 0.000 0.832 399 E CB -0.486 28.589 29.700 -1.041 0.000 0.756 399 E HN 0.215 nan 8.360 nan 0.000 0.491 400 T N -0.154 114.132 114.554 -0.447 0.000 2.894 400 T HA -0.067 4.283 4.350 -0.000 0.000 0.258 400 T C 0.919 175.067 174.700 -0.919 0.000 1.043 400 T CA 0.904 62.600 62.100 -0.674 0.000 1.141 400 T CB -0.116 68.311 68.868 -0.735 0.000 0.873 400 T HN 0.348 nan 8.240 nan 0.000 0.449 401 W N 0.792 121.940 121.300 -0.253 0.000 3.127 401 W HA 0.310 4.970 4.660 -0.000 0.000 0.344 401 W C 1.848 178.127 176.519 -0.400 0.000 1.151 401 W CA -1.440 55.742 57.345 -0.272 0.000 1.765 401 W CB -0.273 29.136 29.460 -0.085 0.000 1.085 401 W HN 0.321 nan 8.180 nan 0.000 0.596 402 W N -0.126 120.774 121.300 -0.665 0.000 2.335 402 W HA -0.155 4.505 4.660 -0.000 0.000 0.311 402 W C 1.122 177.415 176.519 -0.376 0.000 1.213 402 W CA 1.726 58.556 57.345 -0.859 0.000 1.274 402 W CB -1.819 26.694 29.460 -1.579 0.000 1.148 402 W HN -0.202 nan 8.180 nan 0.000 0.498 403 T N 1.385 115.108 114.554 -1.385 0.000 3.427 403 T HA -0.107 4.243 4.350 -0.000 0.000 0.256 403 T C 1.159 175.545 174.700 -0.524 0.000 1.172 403 T CA 1.505 62.866 62.100 -1.232 0.000 1.018 403 T CB -0.433 67.492 68.868 -1.572 0.000 0.981 403 T HN 0.248 nan 8.240 nan 0.000 0.555 404 E N -0.707 119.244 120.200 -0.416 0.000 2.447 404 E HA 0.160 4.510 4.350 -0.000 0.000 0.204 404 E C 0.279 176.496 176.600 -0.637 0.000 0.977 404 E CA 0.426 56.535 56.400 -0.485 0.000 0.950 404 E CB 0.276 29.643 29.700 -0.555 0.000 0.975 404 E HN 0.685 nan 8.360 nan 0.000 0.496 405 Y N -1.548 118.756 120.300 0.006 0.000 2.626 405 Y HA 0.258 4.808 4.550 -0.000 0.000 0.248 405 Y C -0.017 175.898 175.900 0.025 0.000 1.147 405 Y CA -0.874 57.232 58.100 0.010 0.000 1.219 405 Y CB 0.268 38.730 38.460 0.003 0.000 1.279 405 Y HN 0.024 nan 8.280 nan 0.000 0.541 406 W N 3.615 124.895 121.300 -0.033 0.000 2.266 406 W HA 0.138 4.798 4.660 -0.000 0.000 0.317 406 W C 0.133 176.618 176.519 -0.057 0.000 1.310 406 W CA 0.554 57.889 57.345 -0.016 0.000 1.207 406 W CB 1.074 30.515 29.460 -0.032 0.000 1.199 406 W HN 0.208 nan 8.180 nan 0.000 0.544 407 Q N 3.330 122.839 119.800 -0.484 0.000 2.140 407 Q HA 0.176 4.516 4.340 -0.000 0.000 0.227 407 Q C 0.192 175.941 176.000 -0.419 0.000 0.798 407 Q CA -0.039 55.580 55.803 -0.307 0.000 0.987 407 Q CB 1.363 29.965 28.738 -0.226 0.000 1.161 407 Q HN 0.410 nan 8.270 nan 0.000 0.480 408 A N 0.880 123.248 122.820 -0.753 0.000 2.295 408 A HA 0.403 4.723 4.320 -0.000 0.000 0.318 408 A C 1.099 178.506 177.584 -0.296 0.000 1.134 408 A CA -0.185 51.392 52.037 -0.765 0.000 0.827 408 A CB 0.642 18.706 19.000 -1.560 0.000 1.136 408 A HN 0.178 nan 8.150 nan 0.000 0.493 409 T N -1.442 112.895 114.554 -0.361 0.000 3.148 409 T HA 0.098 4.448 4.350 -0.000 0.000 0.253 409 T C 0.404 175.188 174.700 0.141 0.000 1.134 409 T CA 0.127 62.199 62.100 -0.046 0.000 1.051 409 T CB -0.444 68.407 68.868 -0.027 0.000 0.959 409 T HN 0.663 nan 8.240 nan 0.000 0.525 410 W N 0.456 121.980 121.300 0.373 0.000 2.671 410 W HA 0.769 5.429 4.660 -0.000 0.000 0.360 410 W C -1.127 175.653 176.519 0.435 0.000 1.128 410 W CA -1.859 55.697 57.345 0.351 0.000 1.184 410 W CB 0.780 30.441 29.460 0.335 0.000 1.415 410 W HN -0.117 nan 8.180 nan 0.000 0.604 411 I N 2.701 123.668 120.570 0.661 0.000 2.534 411 I HA 0.241 4.411 4.170 -0.000 0.000 0.288 411 I C -2.141 174.075 176.117 0.166 0.000 1.077 411 I CA -2.221 59.284 61.300 0.341 0.000 1.051 411 I CB 2.334 40.288 38.000 -0.077 0.000 1.234 411 I HN -0.025 nan 8.210 nan 0.000 0.425 412 P HA 0.246 nan 4.420 nan 0.000 0.278 412 P C -0.888 176.225 177.300 -0.312 0.000 1.266 412 P CA -0.460 62.674 63.100 0.057 0.000 0.807 412 P CB 1.021 32.933 31.700 0.353 0.000 1.094 413 E N 0.416 120.488 120.200 -0.212 0.000 2.354 413 E HA 0.266 4.616 4.350 -0.000 0.000 0.269 413 E C -0.382 176.089 176.600 -0.215 0.000 1.036 413 E CA 0.252 56.443 56.400 -0.349 0.000 0.876 413 E CB 0.409 29.995 29.700 -0.191 0.000 1.009 413 E HN 0.463 nan 8.360 nan 0.000 0.416 414 W N 0.594 121.772 121.300 -0.204 0.000 3.018 414 W HA 0.605 5.265 4.660 -0.000 0.000 0.352 414 W C -0.829 175.401 176.519 -0.481 0.000 1.230 414 W CA -1.100 56.024 57.345 -0.369 0.000 1.162 414 W CB 0.330 29.428 29.460 -0.603 0.000 1.483 414 W HN 0.511 nan 8.180 nan 0.000 0.584 415 E N 0.021 120.013 120.200 -0.347 0.000 2.416 415 E HA 0.639 4.989 4.350 -0.000 0.000 0.280 415 E C -2.054 174.116 176.600 -0.716 0.000 1.055 415 E CA -0.940 55.199 56.400 -0.435 0.000 0.825 415 E CB 2.030 31.664 29.700 -0.111 0.000 1.312 415 E HN 0.294 nan 8.360 nan 0.000 0.452 416 F N 0.766 120.718 119.950 0.003 0.000 2.480 416 F HA 0.519 5.046 4.527 -0.000 0.000 0.329 416 F C 0.205 176.009 175.800 0.005 0.000 1.091 416 F CA -1.024 56.958 58.000 -0.031 0.000 0.972 416 F CB 2.078 41.060 39.000 -0.030 0.000 1.150 416 F HN 0.430 nan 8.300 nan 0.000 0.467 417 V N -0.226 119.787 119.914 0.165 0.000 2.630 417 V HA 0.568 4.687 4.120 -0.000 0.000 0.305 417 V C -0.552 175.615 176.094 0.121 0.000 1.046 417 V CA -0.516 61.854 62.300 0.117 0.000 0.934 417 V CB 1.794 33.666 31.823 0.082 0.000 1.003 417 V HN 0.845 nan 8.190 nan 0.000 0.451 418 N N 1.238 119.995 118.700 0.096 0.000 2.166 418 N HA 0.181 4.921 4.740 -0.000 0.000 0.213 418 N C -0.027 175.519 175.510 0.061 0.000 1.222 418 N CA 0.016 53.114 53.050 0.079 0.000 0.900 418 N CB 0.899 39.430 38.487 0.074 0.000 1.055 418 N HN 0.754 nan 8.380 nan 0.000 0.515 419 T N 2.284 116.873 114.554 0.059 0.000 2.795 419 T HA 0.423 4.773 4.350 -0.000 0.000 0.282 419 T C -2.390 172.333 174.700 0.038 0.000 0.980 419 T CA -1.243 60.885 62.100 0.046 0.000 1.012 419 T CB 1.541 70.437 68.868 0.047 0.000 0.936 419 T HN -0.098 nan 8.240 nan 0.000 0.457 420 P HA 0.237 nan 4.420 nan 0.000 0.268 420 P C -2.394 174.902 177.300 -0.006 0.000 1.208 420 P CA -0.918 62.183 63.100 0.002 0.000 0.777 420 P CB -0.039 31.650 31.700 -0.018 0.000 0.875 421 P HA 0.290 nan 4.420 nan 0.000 0.293 421 P C -0.529 176.692 177.300 -0.132 0.000 1.291 421 P CA -0.374 62.706 63.100 -0.032 0.000 0.867 421 P CB 1.475 33.175 31.700 -0.000 0.000 1.074 422 L N 2.376 123.508 121.223 -0.150 0.000 2.818 422 L HA 0.170 4.510 4.340 -0.000 0.000 0.243 422 L C 1.280 177.778 176.870 -0.621 0.000 1.185 422 L CA 0.007 54.627 54.840 -0.368 0.000 0.988 422 L CB 0.543 42.493 42.059 -0.182 0.000 1.292 422 L HN 0.189 nan 8.230 nan 0.000 0.519 423 V N -0.278 119.438 119.914 -0.329 0.000 3.376 423 V HA -0.013 4.107 4.120 -0.000 0.000 0.313 423 V C 1.829 177.779 176.094 -0.240 0.000 1.393 423 V CA 0.430 62.573 62.300 -0.262 0.000 1.125 423 V CB 0.550 32.455 31.823 0.137 0.000 1.037 423 V HN 0.384 nan 8.190 nan 0.000 0.440 424 K N 0.429 120.598 120.400 -0.385 0.000 1.975 424 K HA -0.128 4.192 4.320 -0.000 0.000 0.210 424 K C 1.902 178.354 176.600 -0.246 0.000 1.041 424 K CA 1.842 57.981 56.287 -0.246 0.000 0.942 424 K CB -0.118 32.223 32.500 -0.265 0.000 0.729 424 K HN 0.381 nan 8.250 nan 0.000 0.439 425 L N 0.529 121.462 121.223 -0.484 0.000 2.554 425 L HA 0.063 4.403 4.340 -0.000 0.000 0.226 425 L C 0.564 177.314 176.870 -0.199 0.000 1.137 425 L CA 0.421 55.076 54.840 -0.310 0.000 0.863 425 L CB -0.049 41.820 42.059 -0.316 0.000 0.985 425 L HN 0.332 nan 8.230 nan 0.000 0.451 426 W N 1.712 122.741 121.300 -0.452 0.000 3.441 426 W HA 0.173 4.833 4.660 -0.000 0.000 0.361 426 W C -0.384 175.794 176.519 -0.568 0.000 1.184 426 W CA -0.345 56.543 57.345 -0.763 0.000 1.746 426 W CB -1.541 26.850 29.460 -1.783 0.000 0.961 426 W HN 0.287 nan 8.180 nan 0.000 0.787 427 Y N 0.000 120.325 120.300 0.042 0.000 2.660 427 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 427 Y CA 0.000 58.160 58.100 0.101 0.000 1.940 427 Y CB 0.000 38.579 38.460 0.199 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758